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VMA5

C of VMA

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0% found this document useful (0 votes)

106 views1,146 pages

VMA5

C of VMA

Uploaded by

Francius

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Entering Gaussian System, Link 0=g16

Initial command:
/afs/ics.muni.cz/software/g16-B.01/avx2/g16/l1.exe
"/scratch/fkralik/job_622104.elixir-pbs.elixir-czech.cz/Gau-879842.inp"
-scrdir="/scratch/fkralik/job_622104.elixir-pbs.elixir-czech.cz/"
Entering Link 1 = /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l1.exe PID=
879843.

Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.

This is part of the Gaussian(R) 16 program. It is based on

the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be

used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government

contracts under FAR:

RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is

subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------

Cite this work as:

Gaussian 16, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

******************************************
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
20-Oct-2022
******************************************
%NProcShared=8
Will use up to 8 processors via shared memory.
%mem=209715MB
%rwf=/scratch/fkralik/job_622104.elixir-pbs.elixir-czech.cz/,48640MB
%Chk=VMA5.chk
----------------------------------------------------------------------
#p opt=ModRedundant freq B3LYP/6-31G(d,p) scrf=(cpcm, solvent = water)
----------------------------------------------------------------------
1/18=120,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=1,74=-5/1,2,3;
4//1;
5/5=2,38=5,53=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=1/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Thu Oct 20 14:46:58 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = -1 Multiplicity = 1
C 4.49494 0.349 -1.3427
C 3.17658 -0.09085 -1.25824
C 2.57711 -0.31853 -0.00637
C 3.32628 -0.09577 1.1611
C 4.64777 0.34369 1.05821
C 5.24355 0.5696 -0.18355
H 4.93607 0.51808 -2.32125
H 2.60408 -0.26097 -2.16734
H 2.8743 -0.26852 2.12684
H 5.21464 0.51124 1.97045
H 6.27226 0.91175 -0.24854
N 1.23612 -0.75219 -0.01327
H 1.12473 -1.7574 0.01589
C 0.08576 0.01666 -0.00514
N -1.06508 -0.74952 -0.03108
H -0.96989 -1.75466 -0.09345
C -2.38996 -0.28079 -0.00993
C -3.19327 0.04056 -1.15946
C -3.05718 -0.07255 1.1743
C -4.43916 0.48014 -0.81381
H -2.84087 -0.06013 -2.17466
S -4.66726 0.51588 0.90519
H -2.69291 -0.23053 2.18037
H -5.23943 0.7866 -1.47376
O 0.12377 1.22253 0.02184
H 0.1855 3.18106 0.06565
O 0.21574 4.14035 0.0871
C 0.15595 4.64912 -1.24799
C 0.18553 6.02553 -1.47197
C 0.06856 3.76857 -2.32661
C 0.12741 6.52168 -2.77463
H 0.25474 6.71961 -0.62191
C 0.00998 4.26455 -3.62896
O 0.0388 2.3575 -2.09661
C 0.03905 5.64157 -3.85297
H 0.14998 7.60689 -2.95084
H -0.05963 3.5708 -4.47935
C -0.05219 1.67232 -3.34847
C -0.02599 6.18915 -5.29086
H 0.79664 1.91774 -3.95192
H -0.07419 0.61647 -3.17639
H -0.94712 1.97005 -3.8538
H -0.88846 6.81363 -5.39603
O -0.11142 5.09919 -6.2126
C 1.2423 7.01175 -5.58475
H -0.15197 5.44009 -7.10911
O 2.24709 7.16073 -4.57822
O 1.41521 7.62661 -6.86419

Add virtual bond connecting atoms H26 and O25 Dist= 3.70D+00.
The following ModRedundant input section has been read:
D * 15 17 * B
D * 3 12 * B
D 14 15 17 18 F
D 2 3 12 14 F

ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 48 NQM= 48 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)

Atom 1 2 3 4 5 6
7 8 9 10
IAtWgt= 12 12 12 12 12 12
1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0
1 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -
0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
1.0000000 1.0000000 1.0000000 1.0000000

Atom 11 12 13 14 15 16
17 18 19 20
IAtWgt= 1 14 1 12 14 1
12 12 12 12
AtmWgt= 1.0078250 14.0030740 1.0078250 12.0000000 14.0030740 1.0078250
12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 1 2 1 0 2 1
0 0 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -
0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.4037610 2.7928460 0.0000000 0.4037610 2.7928460
0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 1.0000000 7.0000000 1.0000000 6.0000000 7.0000000 1.0000000
6.0000000 6.0000000 6.0000000 6.0000000

Atom 21 22 23 24 25 26
27 28 29 30
IAtWgt= 1 32 1 1 16 1
16 12 12 12
AtmWgt= 1.0078250 31.9720718 1.0078250 1.0078250 15.9949146 1.0078250
15.9949146 12.0000000 12.0000000 12.0000000
NucSpn= 1 0 1 1 0 1
0 0 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -
0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 1.0000000 16.0000000 1.0000000 1.0000000 8.0000000 1.0000000
8.0000000 6.0000000 6.0000000 6.0000000

Atom 31 32 33 34 35 36
37 38 39 40
IAtWgt= 12 1 12 16 12 1
1 12 12 1
AtmWgt= 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250
1.0078250 12.0000000 12.0000000 1.0078250
NucSpn= 0 1 0 0 0 1
1 0 0 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -
0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460
2.7928460 0.0000000 0.0000000 2.7928460
AtZNuc= 6.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000
1.0000000 6.0000000 6.0000000 1.0000000

Atom 41 42 43 44 45 46
47 48
IAtWgt= 1 1 1 16 12 1
16 16
AtmWgt= 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250
15.9949146 15.9949146
NucSpn= 1 1 1 0 0 1
0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -
0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460
0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 1.0000000
8.0000000 8.0000000
Leave Link 101 at Thu Oct 20 14:46:59 2022, MaxMem= 27487764480 cpu:
4.0 elap: 0.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3924 estimate D2E/DX2 !
! R2 R(1,6) 1.3974 estimate D2E/DX2 !
! R3 R(1,7) 1.0866 estimate D2E/DX2 !
! R4 R(2,3) 1.4066 estimate D2E/DX2 !
! R5 R(2,8) 1.0877 estimate D2E/DX2 !
! R6 R(3,4) 1.4049 estimate D2E/DX2 !
! R7 R(3,12) 1.4094 estimate D2E/DX2 !
! R8 R(4,5) 1.3964 estimate D2E/DX2 !
! R9 R(4,9) 1.0802 estimate D2E/DX2 !
! R10 R(5,6) 1.3957 estimate D2E/DX2 !
! R11 R(5,10) 1.087 estimate D2E/DX2 !
! R12 R(6,11) 1.0861 estimate D2E/DX2 !
! R13 R(12,13) 1.0118 estimate D2E/DX2 !
! R14 R(12,14) 1.3837 estimate D2E/DX2 !
! R15 R(14,15) 1.3828 estimate D2E/DX2 !
! R16 R(14,25) 1.2068 estimate D2E/DX2 !
! R17 R(15,16) 1.0116 estimate D2E/DX2 !
! R18 R(15,17) 1.4055 estimate D2E/DX2 !
! R19 R(17,18) 1.4387 estimate D2E/DX2 !
! R20 R(17,19) 1.3751 estimate D2E/DX2 !
! R21 R(18,20) 1.3656 estimate D2E/DX2 !
! R22 R(18,21) 1.0793 estimate D2E/DX2 !
! R23 R(19,22) 1.7352 estimate D2E/DX2 !
! R24 R(19,23) 1.0816 estimate D2E/DX2 !
! R25 R(20,22) 1.7344 estimate D2E/DX2 !
! R26 R(20,24) 1.0816 estimate D2E/DX2 !
! R27 R(25,26) 1.96 estimate D2E/DX2 !
! R28 R(26,27) 0.96 estimate D2E/DX2 !
! R29 R(27,28) 1.43 estimate D2E/DX2 !
! R30 R(28,29) 1.3948 estimate D2E/DX2 !
! R31 R(28,30) 1.3951 estimate D2E/DX2 !
! R32 R(29,31) 1.3952 estimate D2E/DX2 !
! R33 R(29,32) 1.0996 estimate D2E/DX2 !
! R34 R(30,33) 1.3948 estimate D2E/DX2 !
! R35 R(30,34) 1.43 estimate D2E/DX2 !
! R36 R(31,35) 1.3947 estimate D2E/DX2 !
! R37 R(31,36) 1.0997 estimate D2E/DX2 !
! R38 R(33,35) 1.3954 estimate D2E/DX2 !
! R39 R(33,37) 1.0997 estimate D2E/DX2 !
! R40 R(34,38) 1.43 estimate D2E/DX2 !
! R41 R(35,39) 1.54 estimate D2E/DX2 !
! R42 R(38,40) 1.07 estimate D2E/DX2 !
! R43 R(38,41) 1.07 estimate D2E/DX2 !
! R44 R(38,42) 1.07 estimate D2E/DX2 !
! R45 R(39,43) 1.07 estimate D2E/DX2 !
! R46 R(39,44) 1.43 estimate D2E/DX2 !
! R47 R(39,45) 1.54 estimate D2E/DX2 !
! R48 R(44,46) 0.96 estimate D2E/DX2 !
! R49 R(45,47) 1.43 estimate D2E/DX2 !
! R50 R(45,48) 1.43 estimate D2E/DX2 !
! A1 A(2,1,6) 120.4507 estimate D2E/DX2 !
! A2 A(2,1,7) 119.2205 estimate D2E/DX2 !
! A3 A(6,1,7) 120.3287 estimate D2E/DX2 !
! A4 A(1,2,3) 120.5751 estimate D2E/DX2 !
! A5 A(1,2,8) 119.8055 estimate D2E/DX2 !
! A6 A(3,2,8) 119.6193 estimate D2E/DX2 !
! A7 A(2,3,4) 119.1213 estimate D2E/DX2 !
! A8 A(2,3,12) 116.8055 estimate D2E/DX2 !
! A9 A(4,3,12) 124.071 estimate D2E/DX2 !
! A10 A(3,4,5) 119.5571 estimate D2E/DX2 !
! A11 A(3,4,9) 119.6337 estimate D2E/DX2 !
! A12 A(5,4,9) 120.809 estimate D2E/DX2 !
! A13 A(4,5,6) 121.3627 estimate D2E/DX2 !
! A14 A(4,5,10) 118.6967 estimate D2E/DX2 !
! A15 A(6,5,10) 119.9406 estimate D2E/DX2 !
! A16 A(1,6,5) 118.9329 estimate D2E/DX2 !
! A17 A(1,6,11) 120.4991 estimate D2E/DX2 !
! A18 A(5,6,11) 120.568 estimate D2E/DX2 !
! A19 A(3,12,13) 114.2242 estimate D2E/DX2 !
! A20 A(3,12,14) 128.319 estimate D2E/DX2 !
! A21 A(13,12,14) 117.4097 estimate D2E/DX2 !
! A22 A(12,14,15) 112.5781 estimate D2E/DX2 !
! A23 A(12,14,25) 121.9507 estimate D2E/DX2 !
! A24 A(15,14,25) 125.4712 estimate D2E/DX2 !
! A25 A(14,15,16) 118.255 estimate D2E/DX2 !
! A26 A(14,15,17) 126.8304 estimate D2E/DX2 !
! A27 A(16,15,17) 114.8982 estimate D2E/DX2 !
! A28 A(15,17,18) 126.0698 estimate D2E/DX2 !
! A29 A(15,17,19) 121.3885 estimate D2E/DX2 !
! A30 A(18,17,19) 112.5404 estimate D2E/DX2 !
! A31 A(17,18,20) 112.2751 estimate D2E/DX2 !
! A32 A(17,18,21) 123.2555 estimate D2E/DX2 !
! A33 A(20,18,21) 124.4693 estimate D2E/DX2 !
! A34 A(17,19,22) 111.5931 estimate D2E/DX2 !
! A35 A(17,19,23) 127.9902 estimate D2E/DX2 !
! A36 A(22,19,23) 120.4167 estimate D2E/DX2 !
! A37 A(18,20,22) 112.1766 estimate D2E/DX2 !
! A38 A(18,20,24) 127.7185 estimate D2E/DX2 !
! A39 A(22,20,24) 120.1049 estimate D2E/DX2 !
! A40 A(19,22,20) 91.4148 estimate D2E/DX2 !
! A41 A(26,27,28) 109.4712 estimate D2E/DX2 !
! A42 A(27,28,29) 120.008 estimate D2E/DX2 !
! A43 A(27,28,30) 119.992 estimate D2E/DX2 !
! A44 A(29,28,30) 120.0 estimate D2E/DX2 !
! A45 A(28,29,31) 119.9985 estimate D2E/DX2 !
! A46 A(28,29,32) 120.0043 estimate D2E/DX2 !
! A47 A(31,29,32) 119.9972 estimate D2E/DX2 !
! A48 A(28,30,33) 120.0047 estimate D2E/DX2 !
! A49 A(28,30,34) 119.984 estimate D2E/DX2 !
! A50 A(33,30,34) 120.0113 estimate D2E/DX2 !
! A51 A(29,31,35) 120.0086 estimate D2E/DX2 !
! A52 A(29,31,36) 119.9808 estimate D2E/DX2 !
! A53 A(35,31,36) 120.0106 estimate D2E/DX2 !
! A54 A(30,33,35) 119.994 estimate D2E/DX2 !
! A55 A(30,33,37) 120.0249 estimate D2E/DX2 !
! A56 A(35,33,37) 119.9811 estimate D2E/DX2 !
! A57 A(30,34,38) 109.4712 estimate D2E/DX2 !
! A58 A(31,35,33) 119.9942 estimate D2E/DX2 !
! A59 A(31,35,39) 120.0128 estimate D2E/DX2 !
! A60 A(33,35,39) 119.993 estimate D2E/DX2 !
! A61 A(34,38,40) 109.4712 estimate D2E/DX2 !
! A62 A(34,38,41) 109.4712 estimate D2E/DX2 !
! A63 A(34,38,42) 109.4712 estimate D2E/DX2 !
! A64 A(40,38,41) 109.4713 estimate D2E/DX2 !
! A65 A(40,38,42) 109.4712 estimate D2E/DX2 !
! A66 A(41,38,42) 109.4712 estimate D2E/DX2 !
! A67 A(35,39,43) 109.4712 estimate D2E/DX2 !
! A68 A(35,39,44) 109.4712 estimate D2E/DX2 !
! A69 A(35,39,45) 109.4712 estimate D2E/DX2 !
! A70 A(43,39,44) 109.4712 estimate D2E/DX2 !
! A71 A(43,39,45) 109.4712 estimate D2E/DX2 !
! A72 A(44,39,45) 109.4713 estimate D2E/DX2 !
! A73 A(39,44,46) 109.5 estimate D2E/DX2 !
! A74 A(39,45,47) 120.0 estimate D2E/DX2 !
! A75 A(39,45,48) 120.0 estimate D2E/DX2 !
! A76 A(47,45,48) 120.0 estimate D2E/DX2 !
! A77 L(14,25,26,1,-1) 180.0 estimate D2E/DX2 !
! A78 L(25,26,27,11,-1) 180.0 estimate D2E/DX2 !
! A79 L(14,25,26,1,-2) 180.0 estimate D2E/DX2 !
! A80 L(25,26,27,11,-2) 180.0 estimate D2E/DX2 !
! D1 D(6,1,2,3) 0.074 estimate D2E/DX2 !
! D2 D(6,1,2,8) -179.8867 estimate D2E/DX2 !
! D3 D(7,1,2,3) -179.9867 estimate D2E/DX2 !
! D4 D(7,1,2,8) 0.0526 estimate D2E/DX2 !
! D5 D(2,1,6,5) -0.0865 estimate D2E/DX2 !
! D6 D(2,1,6,11) 179.9398 estimate D2E/DX2 !
! D7 D(7,1,6,5) 179.9749 estimate D2E/DX2 !
! D8 D(7,1,6,11) 0.0011 estimate D2E/DX2 !
! D9 D(1,2,3,4) 0.023 estimate D2E/DX2 !
! D10 D(1,2,3,12) 179.4979 estimate D2E/DX2 !
! D11 D(8,2,3,4) 179.9838 estimate D2E/DX2 !
! D12 D(8,2,3,12) -0.5413 estimate D2E/DX2 !
! D13 D(2,3,4,5) -0.1053 estimate D2E/DX2 !
! D14 D(2,3,4,9) -179.9656 estimate D2E/DX2 !
! D15 D(12,3,4,5) -179.5395 estimate D2E/DX2 !
! D16 D(12,3,4,9) 0.6002 estimate D2E/DX2 !
! D17 D(2,3,12,13) 93.4051 estimate D2E/DX2 !
! D18 D(2,3,12,14) -89.1823 Frozen !
! D19 D(4,3,12,13) -87.1486 estimate D2E/DX2 !
! D20 D(4,3,12,14) 90.2639 estimate D2E/DX2 !
! D21 D(3,4,5,6) 0.0937 estimate D2E/DX2 !
! D22 D(3,4,5,10) -179.9784 estimate D2E/DX2 !
! D23 D(9,4,5,6) 179.9522 estimate D2E/DX2 !
! D24 D(9,4,5,10) -0.1198 estimate D2E/DX2 !
! D25 D(4,5,6,1) 0.0026 estimate D2E/DX2 !
! D26 D(4,5,6,11) 179.9763 estimate D2E/DX2 !
! D27 D(10,5,6,1) -179.9245 estimate D2E/DX2 !
! D28 D(10,5,6,11) 0.0492 estimate D2E/DX2 !
! D29 D(3,12,14,15) 179.3192 estimate D2E/DX2 !
! D30 D(3,12,14,25) -0.676 estimate D2E/DX2 !
! D31 D(13,12,14,15) -3.3388 estimate D2E/DX2 !
! D32 D(13,12,14,25) 176.6659 estimate D2E/DX2 !
! D33 D(12,14,15,16) -2.6237 estimate D2E/DX2 !
! D34 D(12,14,15,17) 178.9285 estimate D2E/DX2 !
! D35 D(25,14,15,16) 177.3713 estimate D2E/DX2 !
! D36 D(25,14,15,17) -1.0764 estimate D2E/DX2 !
! D37 D(12,14,27,28) 93.6247 estimate D2E/DX2 !
! D38 D(15,14,27,28) -86.3699 estimate D2E/DX2 !
! D39 D(14,15,17,18) 90.2639 Frozen !
! D40 D(14,15,17,19) -89.2906 estimate D2E/DX2 !
! D41 D(16,15,17,18) -88.2287 estimate D2E/DX2 !
! D42 D(16,15,17,19) 92.2168 estimate D2E/DX2 !
! D43 D(15,17,18,20) -179.6069 estimate D2E/DX2 !
! D44 D(15,17,18,21) 0.4955 estimate D2E/DX2 !
! D45 D(19,17,18,20) -0.0186 estimate D2E/DX2 !
! D46 D(19,17,18,21) -179.9163 estimate D2E/DX2 !
! D47 D(15,17,19,22) 179.6046 estimate D2E/DX2 !
! D48 D(15,17,19,23) -0.3245 estimate D2E/DX2 !
! D49 D(18,17,19,22) -0.0056 estimate D2E/DX2 !
! D50 D(18,17,19,23) -179.9346 estimate D2E/DX2 !
! D51 D(17,18,20,22) 0.0343 estimate D2E/DX2 !
! D52 D(17,18,20,24) -179.9835 estimate D2E/DX2 !
! D53 D(21,18,20,22) 179.9305 estimate D2E/DX2 !
! D54 D(21,18,20,24) -0.0873 estimate D2E/DX2 !
! D55 D(17,19,22,20) 0.0209 estimate D2E/DX2 !
! D56 D(23,19,22,20) 179.9561 estimate D2E/DX2 !
! D57 D(18,20,22,19) -0.0319 estimate D2E/DX2 !
! D58 D(24,20,22,19) 179.9844 estimate D2E/DX2 !
! D59 D(26,27,28,29) -179.9743 estimate D2E/DX2 !
! D60 D(26,27,28,30) 0.0 estimate D2E/DX2 !
! D61 D(27,28,29,31) 179.9892 estimate D2E/DX2 !
! D62 D(27,28,29,32) -0.0056 estimate D2E/DX2 !
! D63 D(30,28,29,31) 0.0149 estimate D2E/DX2 !
! D64 D(30,28,29,32) -179.9798 estimate D2E/DX2 !
! D65 D(27,28,30,33) 179.9881 estimate D2E/DX2 !
! D66 D(27,28,30,34) 0.0007 estimate D2E/DX2 !
! D67 D(29,28,30,33) -0.0376 estimate D2E/DX2 !
! D68 D(29,28,30,34) 179.975 estimate D2E/DX2 !
! D69 D(28,29,31,35) 0.0323 estimate D2E/DX2 !
! D70 D(28,29,31,36) 179.9532 estimate D2E/DX2 !
! D71 D(32,29,31,35) -179.9729 estimate D2E/DX2 !
! D72 D(32,29,31,36) -0.052 estimate D2E/DX2 !
! D73 D(28,30,33,35) 0.0131 estimate D2E/DX2 !
! D74 D(28,30,33,37) -179.9563 estimate D2E/DX2 !
! D75 D(34,30,33,35) -179.9995 estimate D2E/DX2 !
! D76 D(34,30,33,37) 0.0311 estimate D2E/DX2 !
! D77 D(28,30,34,38) -179.9899 estimate D2E/DX2 !
! D78 D(33,30,34,38) 0.0227 estimate D2E/DX2 !
! D79 D(29,31,35,33) -0.0568 estimate D2E/DX2 !
! D80 D(29,31,35,39) 179.9619 estimate D2E/DX2 !
! D81 D(36,31,35,33) -179.9777 estimate D2E/DX2 !
! D82 D(36,31,35,39) 0.041 estimate D2E/DX2 !
! D83 D(30,33,35,31) 0.0341 estimate D2E/DX2 !
! D84 D(30,33,35,39) -179.9846 estimate D2E/DX2 !
! D85 D(37,33,35,31) -179.9964 estimate D2E/DX2 !
! D86 D(37,33,35,39) -0.0151 estimate D2E/DX2 !
! D87 D(30,34,38,40) 59.9842 estimate D2E/DX2 !
! D88 D(30,34,38,41) 179.9842 estimate D2E/DX2 !
! D89 D(30,34,38,42) -60.0158 estimate D2E/DX2 !
! D90 D(31,35,39,43) -60.0187 estimate D2E/DX2 !
! D91 D(31,35,39,44) 179.9813 estimate D2E/DX2 !
! D92 D(31,35,39,45) 59.9813 estimate D2E/DX2 !
! D93 D(33,35,39,43) 120.0 estimate D2E/DX2 !
! D94 D(33,35,39,44) 0.0 estimate D2E/DX2 !
! D95 D(33,35,39,45) -120.0 estimate D2E/DX2 !
! D96 D(35,39,44,46) -179.9985 estimate D2E/DX2 !
! D97 D(43,39,44,46) 60.0015 estimate D2E/DX2 !
! D98 D(45,39,44,46) -59.9985 estimate D2E/DX2 !
! D99 D(35,39,45,47) -0.0137 estimate D2E/DX2 !
! D100 D(35,39,45,48) 179.9863 estimate D2E/DX2 !
! D101 D(43,39,45,47) 119.9863 estimate D2E/DX2 !
! D102 D(43,39,45,48) -60.0137 estimate D2E/DX2 !
! D103 D(44,39,45,47) -120.0137 estimate D2E/DX2 !
! D104 D(44,39,45,48) 59.9863 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02
EigMin=1.00D-04
Number of steps in this run= 244 maximum allowed number of steps= 288.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Thu Oct 20 14:47:00 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.494941 0.349000 -1.342702
2 6 0 3.176575 -0.090851 -1.258241
3 6 0 2.577107 -0.318525 -0.006365
4 6 0 3.326280 -0.095772 1.161098
5 6 0 4.647771 0.343690 1.058207
6 6 0 5.243553 0.569598 -0.183549
7 1 0 4.936074 0.518078 -2.321253
8 1 0 2.604077 -0.260973 -2.167344
9 1 0 2.874296 -0.268521 2.126843
10 1 0 5.214641 0.511238 1.970451
11 1 0 6.272257 0.911751 -0.248537
12 7 0 1.236122 -0.752189 -0.013265
13 1 0 1.124732 -1.757403 0.015886
14 6 0 0.085760 0.016655 -0.005137
15 7 0 -1.065078 -0.749516 -0.031081
16 1 0 -0.969888 -1.754655 -0.093449
17 6 0 -2.389957 -0.280788 -0.009927
18 6 0 -3.193268 0.040561 -1.159460
19 6 0 -3.057177 -0.072550 1.174298
20 6 0 -4.439165 0.480139 -0.813813
21 1 0 -2.840870 -0.060134 -2.174657
22 16 0 -4.667259 0.515884 0.905191
23 1 0 -2.692914 -0.230529 2.180366
24 1 0 -5.239432 0.786600 -1.473764
25 8 0 0.123769 1.222527 0.021836
26 1 0 0.185502 3.181065 0.065645
27 8 0 0.215739 4.140349 0.087103
28 6 0 0.155949 4.649120 -1.247992
29 6 0 0.185529 6.025530 -1.471972
30 6 0 0.068561 3.768573 -2.326607
31 6 0 0.127412 6.521681 -2.774634
32 1 0 0.254739 6.719607 -0.621907
33 6 0 0.009976 4.264547 -3.628956
34 8 0 0.038798 2.357503 -2.096614
35 6 0 0.039055 5.641568 -3.852973
36 1 0 0.149977 7.606893 -2.950837
37 1 0 -0.059634 3.570802 -4.479349
38 6 0 -0.052193 1.672319 -3.348470
39 6 0 -0.025987 6.189151 -5.290861
40 1 0 0.796642 1.917740 -3.951916
41 1 0 -0.074185 0.616475 -3.176392
42 1 0 -0.947119 1.970051 -3.853803
43 1 0 -0.888464 6.813630 -5.396026
44 8 0 -0.111425 5.099194 -6.212595
45 6 0 1.242302 7.011750 -5.584753
46 1 0 -0.151970 5.440093 -7.109113
47 8 0 2.247087 7.160734 -4.578219
48 8 0 1.415215 7.626609 -6.864187
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.392369 0.000000
3 C 2.430940 1.406553 0.000000
4 C 2.798679 2.423971 1.404938 0.000000
5 C 2.405774 2.778340 2.420639 1.396443 0.000000
6 C 1.397397 2.421477 2.816041 2.434487 1.395688
7 H 1.086623 2.143975 3.409302 3.885231 3.396215
8 H 2.151155 1.087734 2.161914 3.409897 3.866068
9 H 3.878860 3.403194 2.154390 1.080182 2.159166
10 H 3.394299 3.865316 3.398954 2.142292 1.087015
11 H 2.161652 3.407045 3.902097 3.417741 2.160839
12 N 3.687807 2.398477 1.409380 2.485714 3.740101
13 H 4.200119 2.934426 2.044568 2.986527 4.232355
14 C 4.619568 3.336910 2.513793 3.445826 4.695700
15 N 5.817293 4.464458 3.667680 4.597032 5.917626
16 H 5.987516 4.617157 3.827692 4.773138 6.106346
17 C 7.040933 5.707946 4.967209 5.837885 7.145663
18 C 7.696575 6.371964 5.895405 6.921566 8.154252
19 C 7.971667 6.691580 5.761911 6.383513 7.717056
20 C 8.950707 7.650035 7.107595 8.033311 9.278765
21 H 7.394164 6.086905 5.841467 7.011581 8.166654
22 S 9.435400 8.159308 7.349014 8.020990 9.317878
23 H 8.025778 6.804001 5.706370 6.106370 7.448129
24 H 9.745085 8.464370 8.029498 9.005138 10.215862
25 O 4.661776 3.561346 2.897327 3.645807 4.723666
26 H 5.345586 4.626514 4.239350 4.669278 5.380309
27 O 5.893236 5.336624 5.046420 5.364107 5.916128
28 C 6.109570 5.620642 5.664021 6.194248 6.635642
29 C 7.128165 6.811913 6.936475 7.366662 7.654849
30 C 5.679294 5.069153 5.327354 6.140845 6.644995
31 C 7.695956 7.437906 7.775136 8.337472 8.561069
32 H 7.686578 7.438037 7.436907 7.685237 7.922994
33 C 6.377568 5.883633 6.381056 7.277010 7.671491
34 O 4.945673 4.067304 4.239491 5.238204 5.937253
35 C 7.359868 7.031167 7.533977 8.298423 8.568983
36 H 8.610565 8.442775 8.796200 9.291284 9.436986
37 H 6.400212 5.852888 6.487438 7.531456 7.952260
38 C 5.143024 4.231166 4.695353 5.905627 6.578276
39 C 8.374611 8.121383 8.777918 9.610709 9.814484
40 H 4.790235 4.117573 4.872197 6.049480 6.512308
41 H 4.930606 3.840190 4.237056 5.557363 6.348473
42 H 6.208820 5.290474 5.697414 6.904984 7.620741
43 H 9.338197 9.017632 9.587819 10.416323 10.684903
44 O 8.215766 7.892601 8.665863 9.652815 9.906025
45 C 8.542066 8.538564 9.307688 10.018301 10.009454
46 H 8.986907 8.712248 9.542461 10.542315 10.757135
47 O 7.868999 8.029427 8.772120 9.314575 9.165406
48 O 9.640285 9.699908 10.559586 11.300112 11.236309
6 7 8 9 10
6 C 0.000000
7 H 2.160319 0.000000
8 H 3.404721 2.463498 0.000000
9 H 3.413756 4.965403 4.302687 0.000000
10 H 2.154984 4.300740 4.953050 2.471779 0.000000
11 H 1.086059 2.497302 4.302633 4.310639 2.490556
12 N 4.223224 4.542030 2.598586 2.738177 4.621686
13 H 4.734912 5.016609 3.032204 3.119917 5.068965
14 C 5.190414 5.398275 3.330786 3.521732 5.518421
15 N 6.446870 6.547176 4.273756 4.517373 6.710476
16 H 6.634540 6.708861 4.393786 4.681457 6.902343
17 C 7.682693 7.723416 5.440148 5.681399 7.898044
18 C 8.509537 8.225812 5.892025 6.907290 8.983919
19 C 8.435533 8.744129 6.576615 6.010667 8.330524
20 C 9.703620 9.495732 7.210308 7.917996 10.047340
21 H 8.349788 7.799787 5.448654 7.156078 9.077424
22 S 9.970578 10.130842 7.931980 7.680025 9.939152
23 H 8.319603 8.889682 6.852855 5.567597 7.945042
24 H 10.564313 10.214268 7.943494 8.939253 11.010271
25 O 5.165335 5.398574 3.625632 3.770899 5.497272
26 H 5.697871 5.946152 4.762706 4.835058 6.004040
27 O 6.172716 6.418925 5.491659 5.537743 6.458054
28 C 6.607514 6.408354 5.563052 6.554549 7.284971
29 C 7.550552 7.322636 6.771487 7.732788 8.218860
30 C 6.450324 5.853071 4.763553 6.633513 7.453662
31 C 8.265344 7.705326 7.246176 8.813438 9.193539
32 H 7.931143 7.953719 7.525706 7.953090 8.358516
33 C 7.274188 6.325549 5.417195 7.866528 8.516409
34 O 5.826311 5.236150 3.666343 5.724826 6.836597
35 C 8.141029 7.251008 6.652869 8.872764 9.328411
36 H 9.117342 8.576387 8.278876 9.758427 10.010905
37 H 7.455529 6.239680 5.207995 8.184749 8.875744
38 C 6.267187 5.222093 3.491194 6.504632 7.574863
39 C 9.242947 8.099488 7.633982 10.253560 10.603279
40 H 5.982733 4.664013 3.346386 6.785845 7.521395
41 H 6.102266 5.083665 2.993523 6.131970 7.380565
42 H 7.331879 6.250512 4.520243 7.441945 8.603334
43 H 10.186240 9.111172 8.524801 10.995853 11.455698
44 O 9.248915 7.848976 7.243576 10.357274 10.787890
45 C 9.310442 8.152433 8.150191 10.730073 10.729270
46 H 10.039762 8.546229 8.032373 11.271621 11.641847
47 O 8.469652 7.513284 7.811625 10.027217 9.793225
48 O 10.444544 9.141439 9.256763 12.054070 11.963067
11 12 13 14 15
11 H 0.000000
12 N 5.309115 0.000000
13 H 5.804422 1.011787 0.000000
14 C 6.255652 1.383662 2.056012 0.000000
15 N 7.526193 2.301271 2.411081 1.382794 0.000000
16 H 7.718966 2.424427 2.097473 2.063912 1.011561
17 C 8.747173 3.656594 3.812361 2.493526 1.405510
18 C 9.549079 4.643459 4.822783 3.476357 2.535084
19 C 9.488501 4.506066 4.654998 3.358136 2.424805
20 C 10.735007 5.862456 6.054084 4.619926 3.675484
21 H 9.365019 4.666093 4.837892 3.643882 2.867683
22 S 11.007307 6.107494 6.285369 4.865092 3.931101
23 H 9.358347 4.530063 4.646583 3.543805 2.794583
24 H 11.577385 6.814230 7.013815 5.577397 4.676133
25 O 6.162271 2.266730 3.143556 1.206773 2.303283
26 H 6.503621 4.071918 5.027235 3.166773 4.125866
27 O 6.871529 4.998818 5.967815 4.126773 5.056208
28 C 7.237131 5.644950 6.601474 4.796805 5.667190
29 C 8.043370 7.012064 7.979340 6.186125 7.038568
30 C 7.139024 5.210762 6.094192 4.412075 5.193044
31 C 8.695494 7.858981 8.793457 7.070164 7.862533
32 H 8.371447 7.560509 8.545371 6.733389 7.607811
33 C 7.866680 6.304308 7.126811 5.584120 6.264286
34 O 6.660451 3.929900 4.751248 3.139435 3.890827
35 C 8.614868 7.553573 8.419712 6.815253 7.528076
36 H 9.466239 8.926550 9.871253 8.142051 8.934815
37 H 8.066175 6.349263 7.071042 5.715914 6.281970
38 C 7.084258 4.319905 4.946416 3.733380 4.230400
39 C 9.640740 8.810684 9.624627 8.127181 8.768700
40 H 6.686508 4.778560 5.418281 4.438079 5.094429
41 H 6.995488 3.687210 4.154917 3.231443 3.569423
42 H 8.138633 5.189110 5.758557 4.437885 4.692884
43 H 10.611539 9.525209 10.334620 8.729815 9.274428
44 O 9.687935 8.630543 9.345319 8.025187 8.563176
45 C 9.538640 9.556164 10.405721 9.022254 9.818581
46 H 10.432837 9.519570 10.207817 8.940731 9.446881
47 O 8.602206 9.191040 10.094486 8.753416 9.706645
48 O 10.604103 10.824576 11.639564 10.330799 11.090656
16 17 18 19 20
16 H 0.000000
17 C 2.048379 0.000000
18 C 3.050016 1.438749 0.000000
19 C 2.965373 1.375113 2.340458 0.000000
20 C 4.189165 2.329054 1.365635 2.483534 0.000000
21 H 3.271606 2.222176 1.079328 3.355957 2.167565
22 S 4.452323 2.580355 2.580962 1.735235 1.734439
23 H 3.234503 2.211717 3.387962 1.081581 3.538298
24 H 5.156768 3.376632 2.200489 3.537317 1.081611
25 O 3.173797 2.929127 3.714194 3.622680 4.697852
26 H 5.071644 4.315452 4.772812 4.725472 5.427337
27 O 6.015761 5.132788 5.475719 5.444491 5.989734
28 C 6.603696 5.684930 5.697710 6.203695 6.219644
29 C 7.985399 6.967090 6.879955 7.396247 7.250678
30 C 6.047430 5.273390 5.089187 6.064717 5.781170
31 C 8.768726 7.762367 7.459264 8.319829 7.822958
32 H 8.578584 7.508293 7.535739 7.767145 7.810283
33 C 7.049166 6.286265 5.848183 7.161640 6.483952
34 O 4.684011 4.148939 4.085673 5.117527 5.022173
35 C 8.357997 7.466151 7.005298 8.216524 7.478723
36 H 9.851769 8.792937 8.463788 9.288511 8.741723
37 H 6.958820 6.343570 5.770955 7.363627 6.493738
38 C 4.814714 4.519473 4.161820 5.703501 5.204930
39 C 9.539817 8.679674 8.056383 9.497121 8.491933
40 H 5.612030 5.525144 5.219290 6.715002 6.271209
41 H 3.991125 4.024224 3.758772 5.319916 4.965220
42 H 5.292846 4.682247 4.003448 5.822917 4.863719
43 H 10.076680 9.033013 8.314751 9.761760 8.585876
44 O 9.228009 8.521092 7.785994 9.486337 8.319366
45 C 10.578189 9.871834 9.373099 10.693812 9.884477
46 H 10.082308 9.388051 8.590856 10.365538 9.089114
47 O 10.485526 9.886745 9.590737 10.655847 10.173843
48 O 11.812693 11.134951 10.551310 11.995690 11.043225
21 22 23 24 25
21 H 0.000000
22 S 3.626701 0.000000
23 H 4.360866 2.466018 0.000000
24 H 2.638430 2.461726 4.568586 0.000000
25 O 3.906263 4.922765 3.834622 5.584871 0.000000
26 H 4.968224 5.599760 4.939261 6.126431 1.960000
27 O 5.665904 6.135933 5.652131 6.591117 2.920000
28 C 5.658330 6.706949 6.609132 6.639289 3.654454
29 C 6.832873 7.717296 7.795081 7.541657 5.030319
30 C 4.811119 6.591850 6.628074 6.147706 3.464186
31 C 7.245064 8.520539 8.837342 7.961560 5.991769
32 H 7.613062 8.065003 8.052688 8.130938 5.536194
33 C 5.380072 7.515816 7.826848 6.655618 4.753433
34 O 3.760791 5.877871 5.696729 5.542147 2.404833
35 C 6.604553 8.429837 8.851348 7.556043 5.877861
36 H 8.266252 9.399847 9.789610 8.817249 7.042557
37 H 5.121579 7.717254 8.107780 6.604213 5.080226
38 C 3.486538 6.381991 6.415782 5.586275 3.404737
39 C 7.529134 9.597835 10.205099 8.422458 7.274238
40 H 4.505788 7.443850 7.375429 6.622304 4.089839
41 H 3.019241 6.145386 6.022459 5.441292 3.261158
42 H 3.244607 6.213056 6.655941 5.048673 4.089765
43 H 7.838223 9.677099 10.501331 8.404770 7.851005
44 O 7.097428 9.613805 10.271896 8.206793 7.345203
45 C 8.849441 10.919641 11.324029 9.882591 8.136342
46 H 7.863303 10.433827 11.176170 8.904742 8.289411
47 O 9.154526 11.046719 11.167491 10.310926 7.805850
48 O 9.959516 12.162324 12.665515 10.960233 9.491965
26 27 28 29 30
26 H 0.000000
27 O 0.960000 0.000000
28 C 1.970203 1.430000 0.000000
29 C 3.233458 2.446535 1.394829 0.000000
30 C 2.466113 2.446604 1.395138 2.416183 0.000000
31 C 4.385234 3.723988 2.416183 1.395160 2.789946
32 H 3.605385 2.675218 2.165331 1.099610 3.413102
33 C 3.854196 3.723823 2.416236 2.790065 1.394825
34 O 2.318435 2.824618 2.446505 3.723725 1.430000
35 C 4.629373 4.220080 2.790080 2.416205 2.416356
36 H 5.356154 4.609809 3.412938 2.165414 3.889601
37 H 4.568256 4.610065 3.413344 3.889745 2.165606
38 C 3.740186 4.238646 3.649202 4.746389 2.335180
39 C 6.146989 5.760080 4.330080 3.828241 3.828178
40 H 4.255618 4.646624 3.896425 4.837099 2.568524
41 H 4.141904 4.811667 4.475926 5.677180 3.267756
42 H 4.255757 4.646846 3.896720 4.837657 2.568777
43 H 6.646713 6.199226 4.793965 4.144004 4.428274
44 O 6.571430 6.380644 4.992128 4.839400 4.111430
45 C 6.907820 6.439622 5.056648 4.359400 4.744617
46 H 7.529559 7.321890 5.922263 5.677500 5.070994
47 O 6.453943 5.917291 4.665992 3.897112 4.617629
48 O 8.324520 7.868493 6.480188 5.757739 6.106353
31 32 33 34 35
31 C 0.000000
32 H 2.165553 0.000000
33 C 2.416260 3.889675 0.000000
34 O 4.219946 4.609701 2.446573 0.000000
35 C 1.394712 3.412986 1.395427 3.724229 0.000000
36 H 1.099655 2.494427 3.413316 5.319601 2.165330
37 H 3.413024 4.989355 1.099680 2.675670 2.165678
38 C 4.886498 5.744865 2.608100 1.430000 4.002224
39 C 2.542737 4.707369 2.543093 4.988882 1.540000
40 H 4.798973 5.868607 2.496127 2.051796 3.801398
41 H 5.922290 6.624334 3.677000 2.051796 5.071701
42 H 4.799643 5.869234 2.496258 2.051796 3.801655
43 H 2.826471 4.909986 3.229173 5.621655 2.148263
44 O 3.728283 5.832290 2.717823 4.947802 2.425826
45 C 3.062665 5.068576 3.590389 5.939491 2.514809
46 H 4.476114 6.624682 3.676904 5.887606 3.267955
47 O 2.855579 4.451567 3.780697 5.840029 2.776554
48 O 4.427612 6.413689 4.872871 7.237938 3.860260
36 37 38 39 40
36 H 0.000000
37 H 4.320917 0.000000
38 C 5.951316 2.209792 0.000000
39 C 2.741654 2.741430 4.916843 0.000000
40 H 5.812642 1.934944 1.070000 4.551313 0.000000
41 H 6.997648 3.228925 1.070000 5.960539 1.747303
42 H 5.813172 1.934255 1.070000 4.551311 1.747303
43 H 2.772467 3.470330 5.596867 1.070000 5.375387
44 O 4.122615 2.311451 4.466565 1.430000 4.007107
45 C 2.912882 3.841495 5.931797 1.540000 5.367841
46 H 4.698665 3.227760 5.324333 1.970533 4.824389
47 O 2.691709 4.268297 6.076321 2.572683 5.475860
48 O 4.112848 4.930740 7.068743 2.572683 6.438566
41 42 43 44 45
41 H 0.000000
42 H 1.747303 0.000000
43 H 6.632840 5.083518 0.000000
44 O 5.414304 4.006722 2.051796 0.000000
45 C 6.959374 5.762681 2.148263 2.425827 0.000000
46 H 6.224117 4.823951 2.315965 0.960000 2.595723
47 O 7.083838 6.137665 3.258983 3.533230 1.430000
48 O 8.059784 6.829325 2.850151 3.023744 1.430000
46 47 48
46 H 0.000000
47 O 3.888638 0.000000
48 O 2.701279 2.476833 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.003625 4.604297 -0.941217
2 6 0 1.640463 3.391137 -1.188946
3 6 0 2.701264 2.960037 -0.372097
4 6 0 3.111470 3.770068 0.700017
5 6 0 2.462946 4.984601 0.933215
6 6 0 1.410444 5.413341 0.123050
7 1 0 0.186396 4.915801 -1.586083
8 1 0 1.316434 2.770495 -2.021397
9 1 0 3.925633 3.447299 1.332278
10 1 0 2.791944 5.600443 1.766342
11 1 0 0.914901 6.360218 0.316403
12 7 0 3.281178 1.714920 -0.687908
13 1 0 4.087241 1.774795 -1.296505
14 6 0 2.916833 0.459256 -0.235050
15 7 0 3.702771 -0.545989 -0.767875
16 1 0 4.413185 -0.292101 -1.441750
17 6 0 3.608436 -1.922020 -0.497505
18 6 0 2.804375 -2.873560 -1.217265
19 6 0 4.307605 -2.498257 0.536927
20 6 0 2.917952 -4.136232 -0.709606
21 1 0 2.187097 -2.607994 -2.061890
22 16 0 3.996373 -4.201785 0.647226
23 1 0 4.981253 -2.018424 1.233904
24 1 0 2.427315 -5.035541 -1.056594
25 8 0 2.006216 0.299494 0.540548
26 1 0 0.527222 0.040013 1.800250
27 8 0 -0.197183 -0.087079 2.417246
28 6 0 -1.399392 -0.357571 1.691693
29 6 0 -2.593670 -0.577821 2.377797
30 6 0 -1.377759 -0.400626 0.297388
31 6 0 -3.766518 -0.841482 1.669713
32 1 0 -2.610868 -0.543575 3.476739
33 6 0 -2.550190 -0.664687 -0.410577
34 8 0 -0.153284 -0.174243 -0.405685
35 6 0 -3.744863 -0.885533 0.275865
36 1 0 -4.707746 -1.015840 2.210944
37 1 0 -2.533373 -0.699412 -1.509580
38 6 0 -0.387127 -0.269731 -1.813200
39 6 0 -5.039237 -1.177428 -0.505795
40 1 0 -1.107740 0.465157 -2.105699
41 1 0 0.529034 -0.100067 -2.339284
42 1 0 -0.757647 -1.245734 -2.047793
43 1 0 -5.417836 -2.137439 -0.223057
44 8 0 -4.761210 -1.168907 -1.908481
45 6 0 -6.088124 -0.096801 -0.183801
46 1 0 -5.567855 -1.350808 -2.396166
47 8 0 -5.769389 0.960966 0.724185
48 8 0 -7.380826 -0.151127 -0.792793
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1611254 0.0881982
0.0647361
Leave Link 202 at Thu Oct 20 14:47:02 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2768.8280640903 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3953
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.17D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 246
GePol: Fraction of low-weight points (<1% of avg) = 6.22%
GePol: Cavity surface area = 507.601 Ang**2
GePol: Cavity volume = 548.088 Ang**3
Leave Link 301 at Thu Oct 20 14:47:04 2022, MaxMem= 27487764480 cpu:
1.9 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.65D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 522 522 522 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 14:47:07 2022, MaxMem= 27487764480 cpu:
12.1 elap: 2.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 14:47:09 2022, MaxMem= 27487764480 cpu:
1.2 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.75591184902
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Thu Oct 20 14:47:14 2022, MaxMem= 27487764480 cpu:
27.5 elap: 3.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 46878627.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3314.
Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2751 539.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3314.
Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2085 1487.
E= -1731.88282496491
DIIS: error= 2.45D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1731.88282496491 IErMin= 1 ErrMin= 2.45D-02
ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-01 BMatP= 8.88D-01
IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.337 Goal= None Shift= 0.000
GapD= 0.337 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.15D-03 MaxDP=2.75D-01 OVMax= 2.72D-01

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.07D-03 CP: 9.87D-01
E= -1732.13688289402 Delta-E= -0.254057929110 Rises=F Damp=T
DIIS: error= 1.29D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.13688289402 IErMin= 2 ErrMin= 1.29D-02
ErrMax= 1.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 8.88D-01
IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01
Coeff-Com: 0.196D+00 0.804D+00
Coeff-En: 0.306D+00 0.694D+00
Coeff: 0.210D+00 0.790D+00
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=1.20D-03 MaxDP=1.24D-01 DE=-2.54D-01 OVMax= 3.18D-01

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.08D-03 CP: 9.78D-01 7.53D-01
E= -1732.60339655419 Delta-E= -0.466513660163 Rises=F Damp=F
DIIS: error= 1.36D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.60339655419 IErMin= 2 ErrMin= 1.29D-02
ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-02 BMatP= 1.20D-01
IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01
Coeff-Com: 0.544D-01 0.458D+00 0.488D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.470D-01 0.395D+00 0.558D+00
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=7.22D-04 MaxDP=5.83D-02 DE=-4.67D-01 OVMax= 1.20D-01

Cycle 4 Pass 1 IDiag 1:

RMSU= 4.72D-04 CP: 9.83D-01 8.13D-01 5.10D-01
E= -1732.66283201383 Delta-E= -0.059435459647 Rises=F Damp=F
DIIS: error= 6.88D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.66283201383 IErMin= 4 ErrMin= 6.88D-03
ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 8.86D-02
IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02
Coeff-Com: 0.141D-01 0.948D-01 0.347D+00 0.544D+00
Coeff-En: 0.000D+00 0.000D+00 0.234D+00 0.766D+00
Coeff: 0.131D-01 0.883D-01 0.340D+00 0.559D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=3.04D-04 MaxDP=2.89D-02 DE=-5.94D-02 OVMax= 4.59D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.61D-04 CP: 9.82D-01 7.96D-01 6.43D-01 5.51D-01
E= -1732.68097165520 Delta-E= -0.018139641371 Rises=F Damp=F
DIIS: error= 2.01D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.68097165520 IErMin= 5 ErrMin= 2.01D-03
ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 2.44D-02
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02
Coeff-Com: 0.456D-02 0.989D-02 0.165D+00 0.354D+00 0.466D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.257D-01 0.974D+00
Coeff: 0.447D-02 0.969D-02 0.162D+00 0.347D+00 0.476D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=1.03D-04 MaxDP=1.03D-02 DE=-1.81D-02 OVMax= 2.20D-02

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.80D-05 CP: 9.81D-01 7.92D-01 6.50D-01 6.27D-01 5.25D-01
E= -1732.68269189993 Delta-E= -0.001720244728 Rises=F Damp=F
DIIS: error= 8.80D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.68269189993 IErMin= 6 ErrMin= 8.80D-04
ErrMax= 8.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 2.26D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.80D-03
Coeff-Com: 0.207D-02-0.341D-02 0.775D-01 0.183D+00 0.331D+00 0.410D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.113D+00 0.887D+00
Coeff: 0.205D-02-0.338D-02 0.768D-01 0.181D+00 0.329D+00 0.414D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=3.71D-05 MaxDP=3.92D-03 DE=-1.72D-03 OVMax= 1.03D-02

Cycle 7 Pass 1 IDiag 1:

RMSU= 2.06D-05 CP: 9.81D-01 7.92D-01 6.53D-01 6.32D-01 5.67D-01
CP: 4.86D-01
E= -1732.68297065958 Delta-E= -0.000278759650 Rises=F Damp=F
DIIS: error= 2.55D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.68297065958 IErMin= 7 ErrMin= 2.55D-04
ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 3.79D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
Coeff-Com: 0.864D-03-0.386D-02 0.255D-01 0.632D-01 0.143D+00 0.272D+00
Coeff-Com: 0.499D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.729D-01
Coeff-En: 0.927D+00
Coeff: 0.862D-03-0.385D-02 0.255D-01 0.630D-01 0.142D+00 0.272D+00
Coeff: 0.500D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=1.21D-05 MaxDP=1.14D-03 DE=-2.79D-04 OVMax= 2.45D-03

Cycle 8 Pass 1 IDiag 1:

RMSU= 7.10D-06 CP: 9.81D-01 7.91D-01 6.54D-01 6.31D-01 5.75D-01
CP: 5.44D-01 5.62D-01
E= -1732.68299794553 Delta-E= -0.000027285952 Rises=F Damp=F
DIIS: error= 6.45D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.68299794553 IErMin= 8 ErrMin= 6.45D-05
ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 3.54D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.377D-03-0.198D-02 0.844D-02 0.207D-01 0.543D-01 0.124D+00
Coeff-Com: 0.308D+00 0.487D+00
Coeff: 0.377D-03-0.198D-02 0.844D-02 0.207D-01 0.543D-01 0.124D+00
Coeff: 0.308D+00 0.487D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=3.95D-06 MaxDP=2.51D-04 DE=-2.73D-05 OVMax= 4.29D-04

Cycle 9 Pass 1 IDiag 1:

RMSU= 2.15D-06 CP: 9.81D-01 7.91D-01 6.54D-01 6.32D-01 5.77D-01
CP: 5.52D-01 6.06D-01 5.65D-01
E= -1732.68300101328 Delta-E= -0.000003067748 Rises=F Damp=F
DIIS: error= 1.35D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.68300101328 IErMin= 9 ErrMin= 1.35D-05
ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.47D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.105D-03-0.540D-03 0.713D-03 0.137D-02 0.689D-02 0.218D-01
Coeff-Com: 0.793D-01 0.232D+00 0.658D+00
Coeff: 0.105D-03-0.540D-03 0.713D-03 0.137D-02 0.689D-02 0.218D-01
Coeff: 0.793D-01 0.232D+00 0.658D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=1.06D-06 MaxDP=6.86D-05 DE=-3.07D-06 OVMax= 1.11D-04

Cycle 10 Pass 1 IDiag 1:

RMSU= 7.27D-07 CP: 9.81D-01 7.91D-01 6.54D-01 6.32D-01 5.77D-01
CP: 5.53D-01 6.18D-01 6.41D-01 7.82D-01
E= -1732.68300116427 Delta-E= -0.000000150988 Rises=F Damp=F
DIIS: error= 6.14D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.68300116427 IErMin=10 ErrMin= 6.14D-06
ErrMax= 6.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 2.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.339D-04-0.134D-03-0.332D-03-0.117D-02-0.125D-02 0.775D-03
Coeff-Com: 0.175D-01 0.948D-01 0.400D+00 0.490D+00
Coeff: 0.339D-04-0.134D-03-0.332D-03-0.117D-02-0.125D-02 0.775D-03
Coeff: 0.175D-01 0.948D-01 0.400D+00 0.490D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=4.23D-07 MaxDP=3.13D-05 DE=-1.51D-07 OVMax= 4.26D-05

Cycle 11 Pass 1 IDiag 1:

RMSU= 2.30D-07 CP: 9.81D-01 7.91D-01 6.54D-01 6.31D-01 5.78D-01
CP: 5.53D-01 6.17D-01 6.46D-01 8.57D-01 5.96D-01
E= -1732.68300119902 Delta-E= -0.000000034756 Rises=F Damp=F
DIIS: error= 1.70D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.68300119902 IErMin=11 ErrMin= 1.70D-06
ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 4.46D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.827D-05-0.171D-04-0.245D-03-0.754D-03-0.146D-02-0.196D-02
Coeff-Com: 0.517D-03 0.250D-01 0.136D+00 0.251D+00 0.592D+00
Coeff: 0.827D-05-0.171D-04-0.245D-03-0.754D-03-0.146D-02-0.196D-02
Coeff: 0.517D-03 0.250D-01 0.136D+00 0.251D+00 0.592D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=1.22D-07 MaxDP=7.08D-06 DE=-3.48D-08 OVMax= 1.59D-05

Cycle 12 Pass 1 IDiag 1:

RMSU= 8.11D-08 CP: 9.81D-01 7.91D-01 6.54D-01 6.32D-01 5.78D-01
CP: 5.53D-01 6.18D-01 6.49D-01 8.66D-01 6.63D-01
CP: 7.15D-01
E= -1732.68300120130 Delta-E= -0.000000002279 Rises=F Damp=F
DIIS: error= 4.72D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.68300120130 IErMin=12 ErrMin= 4.72D-07
ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 2.64D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-08 0.820D-05-0.805D-04-0.223D-03-0.612D-03-0.108D-02
Coeff-Com: -0.210D-02 0.125D-03 0.152D-01 0.622D-01 0.319D+00 0.607D+00
Coeff: 0.101D-08 0.820D-05-0.805D-04-0.223D-03-0.612D-03-0.108D-02
Coeff: -0.210D-02 0.125D-03 0.152D-01 0.622D-01 0.319D+00 0.607D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=4.42D-08 MaxDP=3.20D-06 DE=-2.28D-09 OVMax= 4.06D-06

Cycle 13 Pass 1 IDiag 1:

RMSU= 2.67D-08 CP: 9.81D-01 7.91D-01 6.54D-01 6.32D-01 5.78D-01
CP: 5.53D-01 6.18D-01 6.50D-01 8.70D-01 6.64D-01
CP: 7.96D-01 7.00D-01
E= -1732.68300120161 Delta-E= -0.000000000304 Rises=F Damp=F
DIIS: error= 1.39D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1732.68300120161 IErMin=13 ErrMin= 1.39D-07
ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 3.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.867D-06 0.536D-05-0.168D-04-0.346D-04-0.175D-03-0.334D-03
Coeff-Com: -0.116D-02-0.247D-02-0.611D-02 0.593D-02 0.103D+00 0.307D+00
Coeff-Com: 0.594D+00
Coeff: -0.867D-06 0.536D-05-0.168D-04-0.346D-04-0.175D-03-0.334D-03
Coeff: -0.116D-02-0.247D-02-0.611D-02 0.593D-02 0.103D+00 0.307D+00
Coeff: 0.594D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=1.48D-08 MaxDP=6.89D-07 DE=-3.04D-10 OVMax= 1.56D-06

Cycle 14 Pass 1 IDiag 1:

RMSU= 9.65D-09 CP: 9.81D-01 7.91D-01 6.54D-01 6.32D-01 5.78D-01
CP: 5.53D-01 6.18D-01 6.50D-01 8.71D-01 6.69D-01
CP: 8.10D-01 7.46D-01 7.07D-01
E= -1732.68300120163 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 5.12D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -1732.68300120163 IErMin=14 ErrMin= 5.12D-08
ErrMax= 5.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 3.72D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.311D-06 0.130D-05 0.139D-05 0.974D-05-0.135D-04-0.174D-04
Coeff-Com: -0.283D-03-0.103D-02-0.425D-02-0.406D-02 0.100D-01 0.703D-01
Coeff-Com: 0.278D+00 0.651D+00
Coeff: -0.311D-06 0.130D-05 0.139D-05 0.974D-05-0.135D-04-0.174D-04
Coeff: -0.283D-03-0.103D-02-0.425D-02-0.406D-02 0.100D-01 0.703D-01
Coeff: 0.278D+00 0.651D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=4.59D-09 MaxDP=1.88D-07 DE=-2.55D-11 OVMax= 5.34D-07

Error on total polarization charges = 0.01238

SCF Done: E(RB3LYP) = -1732.68300120 A.U. after 14 cycles
NFock= 14 Conv=0.46D-08 -V/T= 2.0082
KE= 1.718652451821D+03 PE=-9.621484935144D+03 EE= 3.401321418031D+03
Leave Link 502 at Thu Oct 20 14:49:25 2022, MaxMem= 27487764480 cpu:
1029.1 elap: 129.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

**********************************************************************

Population analysis using the SCF Density.

**********************************************************************

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.134975704 RMS 0.017625534
Search for a local minimum.
Step number 1 out of a maximum of 244
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .17701D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00237
Eigenvalues --- 0.00237 0.01295 0.01295 0.01295 0.01295
Eigenvalues --- 0.01387 0.01466 0.01558 0.01646 0.01680
Eigenvalues --- 0.01683 0.01724 0.01790 0.01845 0.01908
Eigenvalues --- 0.01919 0.01933 0.01991 0.02009 0.02029
Eigenvalues --- 0.02077 0.02092 0.02096 0.02124 0.02133
Eigenvalues --- 0.02135 0.02141 0.02145 0.02152 0.02154
Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.02161
Eigenvalues --- 0.02238 0.04605 0.05941 0.06248 0.07877
Eigenvalues --- 0.10344 0.10344 0.15991 0.15997 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.17931 0.19910 0.22000 0.22000 0.22001
Eigenvalues --- 0.22003 0.22375 0.22469 0.23477 0.23492
Eigenvalues --- 0.23512 0.24610 0.24999 0.24999 0.25000
Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000
Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.31052
Eigenvalues --- 0.31414 0.33718 0.33720 0.33725 0.35076
Eigenvalues --- 0.35160 0.35206 0.35272 0.35800 0.35804
Eigenvalues --- 0.35972 0.36076 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.38762 0.40989 0.40989 0.40989
Eigenvalues --- 0.40989 0.40989 0.40989 0.41410 0.41732
Eigenvalues --- 0.42237 0.42549 0.44101 0.44719 0.45080
Eigenvalues --- 0.45547 0.45675 0.45712 0.46220 0.46412
Eigenvalues --- 0.46453 0.46466 0.46497 0.46669 0.47005
Eigenvalues --- 0.48439 0.48595 0.50648 0.55473 0.55473
Eigenvalues --- 1.014921000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.67430057D-01 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.449
Iteration 1 RMS(Cart)= 0.29925184 RMS(Int)= 0.00894214
Iteration 2 RMS(Cart)= 0.10777046 RMS(Int)= 0.00113314
Iteration 3 RMS(Cart)= 0.00394424 RMS(Int)= 0.00002161
Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00002161
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002161
Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008
ITry= 1 IFail=0 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00
Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63120 0.00229 0.00000 0.00168 0.00168 2.63288
R2 2.64070 0.00003 0.00000 0.00015 0.00015 2.64085
R3 2.05342 -0.00019 0.00000 -0.00017 -0.00017 2.05325
R4 2.65800 -0.00231 0.00000 -0.00175 -0.00175 2.65625
R5 2.05552 -0.00176 0.00000 -0.00152 -0.00152 2.05400
R6 2.65495 -0.00553 0.00000 -0.00417 -0.00416 2.65078
R7 2.66334 0.01318 0.00000 0.00973 0.00973 2.67308
R8 2.63889 -0.00029 0.00000 -0.00028 -0.00028 2.63862
R9 2.04125 0.00380 0.00000 0.00324 0.00324 2.04449
R10 2.63747 0.00001 0.00000 0.00006 0.00006 2.63753
R11 2.05416 -0.00037 0.00000 -0.00032 -0.00032 2.05384
R12 2.05235 -0.00052 0.00000 -0.00045 -0.00045 2.05191
R13 1.91200 0.00020 0.00000 0.00014 0.00014 1.91214
R14 2.61474 -0.00004 0.00000 -0.00003 -0.00003 2.61472
R15 2.61310 -0.00155 0.00000 -0.00107 -0.00107 2.61203
R16 2.28047 0.03197 0.00000 0.01215 0.01215 2.29262
R17 1.91157 -0.00032 0.00000 -0.00023 -0.00023 1.91134
R18 2.65603 0.01039 0.00000 0.00759 0.00759 2.66362
R19 2.71884 -0.00173 0.00000 -0.00144 -0.00144 2.71741
R20 2.59859 -0.00197 0.00000 -0.00139 -0.00139 2.59720
R21 2.58068 -0.00132 0.00000 -0.00085 -0.00085 2.57983
R22 2.03963 0.00287 0.00000 0.00244 0.00244 2.04207
R23 3.27912 -0.00196 0.00000 -0.00179 -0.00179 3.27733
R24 2.04389 -0.00067 0.00000 -0.00057 -0.00057 2.04332
R25 3.27762 0.00148 0.00000 0.00145 0.00145 3.27907
R26 2.04395 -0.00034 0.00000 -0.00029 -0.00029 2.04365
R27 3.70386 0.00614 0.00000 0.01291 0.01291 3.71678
R28 1.81414 0.02289 0.00000 0.01424 0.01424 1.82838
R29 2.70231 -0.01814 0.00000 -0.01411 -0.01411 2.68820
R30 2.63584 0.00031 0.00000 0.00024 0.00025 2.63609
R31 2.63643 0.01635 0.00000 0.01210 0.01211 2.64854
R32 2.63647 -0.00346 0.00000 -0.00292 -0.00292 2.63355
R33 2.07796 -0.00933 0.00000 -0.00830 -0.00830 2.06966
R34 2.63584 0.01549 0.00000 0.01147 0.01147 2.64730
R35 2.70231 -0.02630 0.00000 -0.02046 -0.02046 2.68185
R36 2.63562 -0.00524 0.00000 -0.00420 -0.00421 2.63141
R37 2.07805 -0.01084 0.00000 -0.00965 -0.00965 2.06840
R38 2.63697 -0.00093 0.00000 -0.00068 -0.00069 2.63629
R39 2.07809 -0.01864 0.00000 -0.01659 -0.01659 2.06150
R40 2.70231 0.00318 0.00000 0.00248 0.00248 2.70479
R41 2.91018 -0.00745 0.00000 -0.00739 -0.00739 2.90278
R42 2.02201 0.01686 0.00000 0.01403 0.01403 2.03604
R43 2.02201 0.01503 0.00000 0.01251 0.01251 2.03452
R44 2.02201 0.01689 0.00000 0.01406 0.01406 2.03606
R45 2.02201 0.02029 0.00000 0.01688 0.01688 2.03889
R46 2.70231 -0.00439 0.00000 -0.00342 -0.00342 2.69889
R47 2.91018 -0.00268 0.00000 -0.00266 -0.00266 2.90752
R48 1.81414 0.00705 0.00000 0.00438 0.00438 1.81852
R49 2.70231 -0.13498 0.00000 -0.10501 -0.10501 2.59729
R50 2.70231 -0.13308 0.00000 -0.10354 -0.10354 2.59877
A1 2.10226 -0.00228 0.00000 -0.00231 -0.00231 2.09996
A2 2.08079 0.00195 0.00000 0.00226 0.00226 2.08305
A3 2.10013 0.00033 0.00000 0.00004 0.00004 2.10018
A4 2.10443 -0.00033 0.00000 -0.00034 -0.00035 2.10409
A5 2.09100 0.00199 0.00000 0.00267 0.00268 2.09368
A6 2.08775 -0.00166 0.00000 -0.00233 -0.00233 2.08542
A7 2.07906 0.00110 0.00000 0.00091 0.00091 2.07997
A8 2.03864 0.01338 0.00000 0.01453 0.01453 2.05317
A9 2.16545 -0.01447 0.00000 -0.01543 -0.01543 2.15002
A10 2.08667 0.00244 0.00000 0.00251 0.00251 2.08917
A11 2.08800 -0.00114 0.00000 -0.00114 -0.00114 2.08686
A12 2.10852 -0.00130 0.00000 -0.00137 -0.00137 2.10715
A13 2.11818 -0.00326 0.00000 -0.00379 -0.00379 2.11439
A14 2.07165 0.00219 0.00000 0.00267 0.00267 2.07431
A15 2.09336 0.00107 0.00000 0.00112 0.00112 2.09448
A16 2.07577 0.00234 0.00000 0.00302 0.00303 2.07880
A17 2.10311 -0.00083 0.00000 -0.00104 -0.00104 2.10206
A18 2.10431 -0.00151 0.00000 -0.00198 -0.00198 2.10233
A19 1.99359 0.01006 0.00000 0.01199 0.01199 2.00558
A20 2.23959 -0.01692 0.00000 -0.01962 -0.01962 2.21997
A21 2.04919 0.00684 0.00000 0.00760 0.00760 2.05678
A22 1.96486 0.00334 0.00000 0.00359 0.00358 1.96843
A23 2.12844 0.00734 0.00000 0.00790 0.00789 2.13633
A24 2.18989 -0.01068 0.00000 -0.01149 -0.01150 2.17838
A25 2.06394 0.00368 0.00000 0.00368 0.00368 2.06762
A26 2.21361 -0.01274 0.00000 -0.01477 -0.01477 2.19884
A27 2.00535 0.00905 0.00000 0.01106 0.01106 2.01641
A28 2.20033 -0.00701 0.00000 -0.00746 -0.00746 2.19287
A29 2.11863 0.00647 0.00000 0.00704 0.00704 2.12567
A30 1.96420 0.00055 0.00000 0.00043 0.00043 1.96463
A31 1.95957 0.00144 0.00000 0.00162 0.00162 1.96119
A32 2.15121 -0.00019 0.00000 -0.00008 -0.00008 2.15113
A33 2.17240 -0.00125 0.00000 -0.00154 -0.00154 2.17086
A34 1.94767 -0.00056 0.00000 -0.00071 -0.00071 1.94695
A35 2.23385 -0.00055 0.00000 -0.00078 -0.00078 2.23307
A36 2.10167 0.00110 0.00000 0.00149 0.00149 2.10316
A37 1.95785 -0.00236 0.00000 -0.00259 -0.00259 1.95526
A38 2.22911 0.00191 0.00000 0.00230 0.00230 2.23141
A39 2.09623 0.00045 0.00000 0.00029 0.00029 2.09651
A40 1.59549 0.00093 0.00000 0.00125 0.00125 1.59674
A41 1.91063 0.09754 0.00000 0.13381 0.13381 2.04445
A42 2.09453 -0.04767 0.00000 -0.05154 -0.05154 2.04299
A43 2.09426 0.05741 0.00000 0.06153 0.06152 2.15577
A44 2.09440 -0.00974 0.00000 -0.00999 -0.00997 2.08442
A45 2.09437 0.01219 0.00000 0.01310 0.01311 2.10748
A46 2.09447 -0.00903 0.00000 -0.01057 -0.01058 2.08389
A47 2.09435 -0.00316 0.00000 -0.00252 -0.00253 2.09182
A48 2.09448 -0.00749 0.00000 -0.00689 -0.00688 2.08759
A49 2.09411 -0.01983 0.00000 -0.02192 -0.02192 2.07219
A50 2.09459 0.02732 0.00000 0.02881 0.02881 2.12340
A51 2.09455 0.00149 0.00000 -0.00014 -0.00014 2.09440
A52 2.09406 -0.00119 0.00000 -0.00054 -0.00054 2.09352
A53 2.09458 -0.00030 0.00000 0.00068 0.00068 2.09526
A54 2.09429 0.00840 0.00000 0.01017 0.01016 2.10445
A55 2.09483 0.00430 0.00000 0.00658 0.00658 2.10141
A56 2.09407 -0.01270 0.00000 -0.01675 -0.01675 2.07732
A57 1.91063 0.07508 0.00000 0.08079 0.08079 1.99143
A58 2.09429 -0.00484 0.00000 -0.00625 -0.00627 2.08802
A59 2.09462 0.00308 0.00000 0.00384 0.00385 2.09847
A60 2.09427 0.00175 0.00000 0.00241 0.00242 2.09669
A61 1.91063 0.00900 0.00000 0.01283 0.01276 1.92340
A62 1.91063 -0.01442 0.00000 -0.02074 -0.02072 1.88991
A63 1.91063 0.00899 0.00000 0.01281 0.01275 1.92338
A64 1.91063 -0.00146 0.00000 -0.00296 -0.00294 1.90770
A65 1.91063 -0.00065 0.00000 0.00102 0.00088 1.91152
A66 1.91063 -0.00146 0.00000 -0.00296 -0.00295 1.90769
A67 1.91063 -0.00538 0.00000 -0.00586 -0.00584 1.90480
A68 1.91063 -0.00545 0.00000 -0.00512 -0.00507 1.90556
A69 1.91063 0.02463 0.00000 0.03169 0.03172 1.94235
A70 1.91063 0.00405 0.00000 0.00188 0.00177 1.91240
A71 1.91063 -0.00722 0.00000 -0.01020 -0.01025 1.90038
A72 1.91063 -0.01064 0.00000 -0.01239 -0.01244 1.89819
A73 1.91114 -0.01457 0.00000 -0.01999 -0.01999 1.89114
A74 2.09440 0.00923 0.00000 0.00993 0.00992 2.10432
A75 2.09440 -0.02693 0.00000 -0.02898 -0.02898 2.06541
A76 2.09440 0.01770 0.00000 0.01905 0.01904 2.11344
A77 3.14159 -0.00137 0.00000 -0.00340 -0.00341 3.13818
A78 3.14159 -0.00086 0.00000 -0.00210 -0.00210 3.13950
A79 3.14159 -0.00409 0.00000 -0.01015 -0.01017 3.13142
A80 3.14159 0.06610 0.00000 0.16245 0.16245 3.30404
D1 0.00129 -0.00011 0.00000 -0.00034 -0.00034 0.00095
D2 -3.13962 0.00009 0.00000 0.00018 0.00019 -3.13943
D3 -3.14136 -0.00007 0.00000 -0.00024 -0.00024 3.14159
D4 0.00092 0.00013 0.00000 0.00029 0.00029 0.00121
D5 -0.00151 0.00010 0.00000 0.00017 0.00017 -0.00134
D6 3.14054 0.00006 0.00000 0.00015 0.00015 3.14069
D7 3.14115 0.00006 0.00000 0.00006 0.00006 3.14122
D8 0.00002 0.00002 0.00000 0.00005 0.00005 0.00007
D9 0.00040 0.00012 0.00000 0.00050 0.00050 0.00090
D10 3.13283 0.00082 0.00000 0.00182 0.00183 3.13466
D11 3.14131 -0.00008 0.00000 -0.00002 -0.00002 3.14129
D12 -0.00945 0.00063 0.00000 0.00130 0.00131 -0.00814
D13 -0.00184 -0.00011 0.00000 -0.00050 -0.00050 -0.00234
D14 -3.14099 0.00005 0.00000 -0.00012 -0.00013 -3.14112
D15 -3.13356 -0.00104 0.00000 -0.00210 -0.00209 -3.13564
D16 0.01048 -0.00088 0.00000 -0.00172 -0.00171 0.00877
D17 1.63023 -0.00015 0.00000 0.00033 0.00033 1.63055
D18 -1.55653 -0.00066 0.00000 0.00000 0.00000 -1.55653
D19 -1.52103 0.00070 0.00000 0.00182 0.00182 -1.51921
D20 1.57540 0.00019 0.00000 0.00150 0.00149 1.57690
D21 0.00163 0.00010 0.00000 0.00034 0.00034 0.00198
D22 -3.14121 0.00008 0.00000 0.00025 0.00025 -3.14096
D23 3.14076 -0.00006 0.00000 -0.00004 -0.00004 3.14072
D24 -0.00209 -0.00008 0.00000 -0.00013 -0.00013 -0.00222
D25 0.00005 -0.00009 0.00000 -0.00017 -0.00017 -0.00012
D26 3.14118 -0.00005 0.00000 -0.00015 -0.00015 3.14103
D27 -3.14028 -0.00007 0.00000 -0.00008 -0.00008 -3.14036
D28 0.00086 -0.00004 0.00000 -0.00007 -0.00006 0.00079
D29 3.12971 -0.00152 0.00000 -0.00391 -0.00394 3.12577
D30 -0.01180 0.00243 0.00000 0.00522 0.00525 -0.00654
D31 -0.05827 -0.00199 0.00000 -0.00417 -0.00421 -0.06248
D32 3.08340 0.00195 0.00000 0.00495 0.00499 3.08839
D33 -0.04579 0.00186 0.00000 0.00420 0.00418 -0.04162
D34 3.12289 0.00228 0.00000 0.00537 0.00534 3.12823
D35 3.09571 -0.00225 0.00000 -0.00531 -0.00528 3.09043
D36 -0.01879 -0.00183 0.00000 -0.00414 -0.00411 -0.02290
D37 1.63406 0.00544 0.00000 0.01364 0.01366 1.64772
D38 -1.50744 -0.00548 0.00000 -0.01376 -0.01377 -1.52121
D39 1.57540 0.00011 0.00000 0.00000 -0.00000 1.57540
D40 -1.55842 -0.00047 0.00000 -0.00129 -0.00129 -1.55971
D41 -1.53988 0.00057 0.00000 0.00122 0.00122 -1.53866
D42 1.60949 -0.00001 0.00000 -0.00007 -0.00007 1.60942
D43 -3.13473 -0.00075 0.00000 -0.00170 -0.00170 -3.13643
D44 0.00865 -0.00050 0.00000 -0.00113 -0.00113 0.00752
D45 -0.00033 -0.00018 0.00000 -0.00048 -0.00048 -0.00081
D46 -3.14013 0.00006 0.00000 0.00009 0.00009 -3.14004
D47 3.13469 0.00072 0.00000 0.00171 0.00172 3.13641
D48 -0.00566 0.00044 0.00000 0.00102 0.00102 -0.00464
D49 -0.00010 0.00024 0.00000 0.00062 0.00062 0.00052
D50 -3.14045 -0.00003 0.00000 -0.00007 -0.00008 -3.14053
D51 0.00060 0.00003 0.00000 0.00011 0.00011 0.00071
D52 -3.14131 0.00016 0.00000 0.00038 0.00038 -3.14092
D53 3.14038 -0.00021 0.00000 -0.00046 -0.00046 3.13992
D54 -0.00152 -0.00009 0.00000 -0.00019 -0.00019 -0.00172
D55 0.00037 -0.00019 0.00000 -0.00047 -0.00047 -0.00011
D56 3.14083 0.00006 0.00000 0.00016 0.00016 3.14099
D57 -0.00056 0.00009 0.00000 0.00020 0.00020 -0.00036
D58 3.14132 -0.00003 0.00000 -0.00005 -0.00005 3.14127
D59 -3.14114 -0.00024 0.00000 -0.00059 -0.00059 3.14145
D60 0.00000 -0.00003 0.00000 -0.00007 -0.00007 -0.00007
D61 3.14140 -0.00007 0.00000 -0.00018 -0.00020 3.14121
D62 -0.00010 0.00008 0.00000 0.00018 0.00017 0.00007
D63 0.00026 -0.00030 0.00000 -0.00072 -0.00072 -0.00046
D64 -3.14124 -0.00014 0.00000 -0.00037 -0.00036 3.14158
D65 3.14138 -0.00015 0.00000 -0.00039 -0.00040 3.14099
D66 0.00001 0.00004 0.00000 0.00009 0.00007 0.00008
D67 -0.00066 0.00005 0.00000 0.00013 0.00013 -0.00052
D68 3.14116 0.00024 0.00000 0.00061 0.00060 -3.14143
D69 0.00056 0.00010 0.00000 0.00021 0.00021 0.00077
D70 3.14078 0.00031 0.00000 0.00071 0.00071 3.14148
D71 -3.14112 -0.00005 0.00000 -0.00015 -0.00016 -3.14128
D72 -0.00091 0.00015 0.00000 0.00035 0.00034 -0.00057
D73 0.00023 0.00041 0.00000 0.00099 0.00098 0.00121
D74 -3.14083 0.00036 0.00000 0.00086 0.00086 -3.13997
D75 -3.14158 0.00021 0.00000 0.00051 0.00050 -3.14109
D76 0.00054 0.00016 0.00000 0.00038 0.00037 0.00091
D77 -3.14142 -0.00005 0.00000 -0.00013 -0.00013 -3.14154
D78 0.00040 0.00014 0.00000 0.00035 0.00036 0.00075
D79 -0.00099 0.00035 0.00000 0.00091 0.00091 -0.00008
D80 3.14093 -0.00115 0.00000 -0.00281 -0.00280 3.13812
D81 -3.14120 0.00015 0.00000 0.00042 0.00041 -3.14079
D82 0.00072 -0.00135 0.00000 -0.00330 -0.00330 -0.00259
D83 0.00060 -0.00061 0.00000 -0.00151 -0.00150 -0.00091
D84 -3.14132 0.00090 0.00000 0.00221 0.00220 -3.13912
D85 -3.14153 -0.00055 0.00000 -0.00137 -0.00138 3.14028
D86 -0.00026 0.00095 0.00000 0.00234 0.00233 0.00207
D87 1.04692 0.00510 0.00000 0.00846 0.00858 1.05550
D88 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14131
D89 -1.04747 -0.00512 0.00000 -0.00849 -0.00861 -1.05609
D90 -1.04752 0.00032 0.00000 0.00220 0.00220 -1.04532
D91 3.14127 0.00199 0.00000 0.00662 0.00664 -3.13528
D92 1.04687 0.00327 0.00000 0.00553 0.00553 1.05240
D93 2.09439 -0.00118 0.00000 -0.00151 -0.00153 2.09287
D94 -0.00000 0.00049 0.00000 0.00291 0.00291 0.00291
D95 -2.09440 0.00177 0.00000 0.00181 0.00180 -2.09259
D96 -3.14157 -0.00772 0.00000 -0.00860 -0.00859 3.13303
D97 1.04722 -0.00028 0.00000 0.00056 0.00056 1.04778
D98 -1.04717 0.01260 0.00000 0.01949 0.01949 -1.02769
D99 -0.00024 -0.00020 0.00000 0.00124 0.00123 0.00099
D100 3.14135 -0.00239 0.00000 -0.00454 -0.00455 3.13680
D101 2.09416 0.00387 0.00000 0.00722 0.00717 2.10132
D102 -1.04744 0.00169 0.00000 0.00145 0.00139 -1.04605
D103 -2.09463 -0.00210 0.00000 -0.00431 -0.00424 -2.09887
D104 1.04696 -0.00428 0.00000 -0.01009 -0.01002 1.03694
Item Value Threshold Converged?
Maximum Force 0.134976 0.000450 NO
RMS Force 0.017701 0.000300 NO
Maximum Displacement 1.439719 0.001800 NO
RMS Displacement 0.401186 0.001200 NO
Predicted change in Energy=-6.597426D-02
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Thu Oct 20 14:50:00 2022, MaxMem= 27487764480 cpu:
1.9 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.494218 -0.046313 -1.155930
2 6 0 3.182590 -0.486289 -0.990924
3 6 0 2.587430 -0.497319 0.282440
4 6 0 3.330363 -0.058182 1.388275
5 6 0 4.644476 0.378625 1.209524
6 6 0 5.236011 0.389293 -0.054598
7 1 0 4.934899 -0.046069 -2.149086
8 1 0 2.611651 -0.825737 -1.851283
9 1 0 2.878721 -0.064380 2.371372
10 1 0 5.207620 0.715340 2.075968
11 1 0 6.258638 0.731801 -0.180825
12 7 0 1.250041 -0.948092 0.377789
13 1 0 1.145987 -1.931424 0.592487
14 6 0 0.100453 -0.187132 0.260016
15 7 0 -1.053457 -0.937796 0.384728
16 1 0 -0.966982 -1.938039 0.507382
17 6 0 -2.372621 -0.444724 0.325987
18 6 0 -3.171638 -0.328770 -0.863946
19 6 0 -3.032825 -0.007330 1.449257
20 6 0 -4.408894 0.189574 -0.610473
21 1 0 -2.822612 -0.624009 -1.843103
22 16 0 -4.631724 0.548812 1.072454
23 1 0 -2.668611 0.017888 2.467036
24 1 0 -5.205110 0.382035 -1.316548
25 8 0 0.130288 1.008833 0.058442
26 1 0 0.179127 2.944138 -0.288897
27 8 0 0.207958 3.910978 -0.311560
28 6 0 0.149222 4.532100 -1.589979
29 6 0 0.190734 5.926106 -1.620615
30 6 0 0.053487 3.819408 -2.792993
31 6 0 0.138667 6.614069 -2.831467
32 1 0 0.265539 6.482528 -0.680242
33 6 0 0.000253 4.515493 -4.007543
34 8 0 0.012124 2.401667 -2.744495
35 6 0 0.043166 5.909732 -4.028881
36 1 0 0.172066 7.708073 -2.840257
37 1 0 -0.075853 3.973838 -4.951408
38 6 0 -0.085746 1.775575 -4.027882
39 6 0 -0.019175 6.662732 -5.366292
40 1 0 0.767260 2.033190 -4.633571
41 1 0 -0.109925 0.709096 -3.882461
42 1 0 -0.988605 2.087632 -4.526217
43 1 0 -0.884731 7.306862 -5.369527
44 8 0 -0.121890 5.717943 -6.432385
45 6 0 1.240028 7.519595 -5.584144
46 1 0 -0.167876 6.201959 -7.262851
47 8 0 2.241547 7.542175 -4.643132
48 8 0 1.338168 8.252813 -6.743439
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393260 0.000000
3 C 2.430670 1.405629 0.000000
4 C 2.797799 2.421920 1.402734 0.000000
5 C 2.408012 2.779776 2.420372 1.396297 0.000000
6 C 1.397477 2.420720 2.813300 2.431791 1.395719
7 H 1.086534 2.146094 3.409773 3.884276 3.397788
8 H 2.152922 1.086929 2.158985 3.405939 3.866704
9 H 3.879693 3.402260 2.153119 1.081896 2.159637
10 H 3.396208 3.866586 3.398924 2.143677 1.086846
11 H 2.160896 3.406182 3.899118 3.414812 2.159473
12 N 3.700025 2.412754 1.414530 2.478055 3.738201
13 H 4.221523 2.956917 2.056829 2.985601 4.237509
14 C 4.618430 3.339748 2.506346 3.423728 4.676514
15 N 5.826239 4.476647 3.668860 4.582434 5.905903
16 H 6.014145 4.644507 3.841890 4.772527 6.111334
17 C 7.036212 5.709322 4.960520 5.813939 7.120266
18 C 7.676612 6.357449 5.874476 6.886343 8.117347
19 C 7.965230 6.694420 5.760973 6.363682 7.690733
20 C 8.922923 7.631000 7.086441 7.997028 9.236429
21 H 7.371698 6.066930 5.813995 6.972880 8.129035
22 S 9.412899 8.148157 7.337212 7.991433 9.278773
23 H 8.027211 6.815294 5.715231 6.095670 7.429179
24 H 9.710110 8.438811 8.003355 8.964605 10.168352
25 O 4.651013 3.557121 2.890712 3.625942 4.701068
26 H 5.321142 4.613184 4.239101 4.664453 5.363438
27 O 5.894501 5.352189 5.044581 5.328515 5.871448
28 C 6.326868 5.894440 5.894562 6.329324 6.730221
29 C 7.376022 7.103980 7.115206 7.397458 7.656373
30 C 6.110962 5.619410 5.874800 6.576976 6.995449
31 C 8.132584 7.941546 8.140312 8.515402 8.689803
32 H 7.793187 7.561093 7.418638 7.513507 7.746221
33 C 7.009814 6.651698 7.087010 7.818119 8.117898
34 O 5.348393 4.633267 4.919213 5.843060 6.417604
35 C 7.971209 7.745596 8.130871 8.704437 8.899780
36 H 9.035954 8.923613 9.105695 9.389890 9.493366
37 H 7.173061 6.796736 7.380886 8.249307 8.553604
38 C 5.704687 5.002116 5.557948 6.660872 7.194226
39 C 9.116422 8.972383 9.485193 10.100211 10.221595
40 H 5.505318 5.044846 5.820966 6.870659 7.205008
41 H 5.403956 4.542091 5.106619 6.340738 6.974371
42 H 6.780406 6.043364 6.526345 7.631462 8.218943
43 H 10.037762 9.820818 10.242356 10.847984 11.038863
44 O 9.076127 8.889409 9.542472 10.317189 10.470212
45 C 9.351032 9.432147 10.025129 10.507465 10.427734
46 H 9.903055 9.761934 10.459610 11.236948 11.351259
47 O 8.649870 8.870199 9.434742 9.763647 9.557411
48 O 10.490777 10.623805 11.291077 11.796874 11.669795
6 7 8 9 10
6 C 0.000000
7 H 2.160344 0.000000
8 H 3.404649 2.468613 0.000000
9 H 3.412911 4.966159 4.299047 0.000000
10 H 2.155557 4.301767 4.953511 2.473661 0.000000
11 H 1.085823 2.496281 4.303123 4.309461 2.489583
12 N 4.226525 4.558171 2.614903 2.721749 4.616627
13 H 4.746866 5.042483 3.056588 3.106871 5.069807
14 C 5.177374 5.403289 3.342381 3.491656 5.495024
15 N 6.442947 6.563215 4.294801 4.491284 6.692849
16 H 6.649016 6.743039 4.427994 4.666315 6.901203
17 C 7.663661 7.725591 5.452398 5.648438 7.865636
18 C 8.476981 8.212639 5.887974 6.866151 8.941209
19 C 8.413829 8.742665 6.589648 5.983303 8.295778
20 C 9.662974 9.472556 7.201285 7.878148 9.998536
21 H 8.316666 7.785025 5.438012 7.111974 9.035353
22 S 9.933170 10.111996 7.931210 7.646566 9.891787
23 H 8.305397 8.895281 6.873191 5.548767 7.916716
24 H 10.517108 10.183131 7.927572 8.896537 10.956514
25 O 5.144416 5.391687 3.629030 3.749042 5.471366
26 H 5.670468 5.917686 4.750808 4.839011 5.987142
27 O 6.144071 6.432627 5.530366 5.489496 6.396015
28 C 6.737631 6.646423 5.902394 6.653578 7.320807
29 C 7.652681 7.645473 7.176450 7.684215 8.123174
30 C 6.791395 6.259769 5.385944 7.052405 7.739967
31 C 8.511272 8.235710 7.901083 8.898264 9.196314
32 H 7.888253 8.159841 7.764426 7.681346 8.079685
33 C 7.750127 6.972262 6.324365 8.363693 8.863799
34 O 6.210812 5.529886 4.239281 6.361671 7.285173
35 C 8.557792 7.933111 7.530311 9.202914 9.535327
36 H 9.325663 9.126282 8.930597 9.741565 9.920907
37 H 8.064962 7.008587 6.314220 8.869037 9.376402
38 C 6.784531 5.661726 4.333631 7.288618 8.148669
39 C 9.756388 8.938751 8.680651 10.654730 10.866374
40 H 6.605991 5.278749 4.395038 7.610998 8.153002
41 H 6.582845 5.387496 3.726711 6.974288 7.986189
42 H 7.850196 6.729884 5.348349 8.195371 9.157797
43 H 10.656674 9.914884 9.525854 11.332267 11.661916
44 O 9.888265 8.783029 8.442659 10.951943 11.217031
45 C 9.868382 9.093457 9.244467 11.112706 10.987128
46 H 10.721380 9.551270 9.295125 11.889786 12.091835
47 O 9.010282 8.429464 8.829119 10.366722 10.027441
48 O 11.034886 10.144752 10.391102 12.434982 12.229803
11 12 13 14 15
11 H 0.000000
12 N 5.312263 0.000000
13 H 5.816355 1.011862 0.000000
14 C 6.241956 1.383648 2.060639 0.000000
15 N 7.521578 2.303531 2.422398 1.382229 0.000000
16 H 7.733774 2.431457 2.114693 2.065499 1.011439
17 C 8.725806 3.657833 3.829086 2.487328 1.409526
18 C 9.514282 4.634297 4.830278 3.462648 2.533139
19 C 9.462281 4.513980 4.679600 3.356196 2.432465
20 C 10.689941 5.856149 6.066502 4.608022 3.677002
21 H 9.331157 4.650150 4.836447 3.627435 2.862098
22 S 10.963766 6.108882 6.305861 4.857486 3.935348
23 H 9.338984 4.544656 4.675993 3.546927 2.803224
24 H 11.525178 6.805071 7.023742 5.564037 4.676807
25 O 6.139273 2.277144 3.156258 1.213201 2.301539
26 H 6.470438 4.091550 5.048046 3.179992 4.128250
27 O 6.836299 5.017140 5.985888 4.139174 5.058319
28 C 7.331640 5.925911 6.894480 5.069124 5.938491
29 C 8.116234 7.236736 8.218949 6.396609 7.258276
30 C 7.406796 5.849329 6.762182 5.037403 5.827026
31 C 8.892750 8.289798 9.260864 7.470948 8.294319
32 H 8.320908 7.569860 8.555093 6.737634 7.611513
33 C 8.253937 7.116450 8.002233 6.351124 7.081011
34 O 6.955558 4.743625 5.585408 3.966960 4.698884
35 C 8.958269 8.240451 9.168260 7.454507 8.220168
36 H 9.632617 9.297690 10.278724 8.482399 9.308786
37 H 8.567090 7.374533 8.191446 6.671109 7.318074
38 C 7.492698 5.349077 6.050357 4.719423 5.269722
39 C 10.073527 9.619252 10.522555 8.865116 9.587075
40 H 7.188587 5.851055 6.570638 5.414947 6.109426
41 H 7.366222 4.769226 5.345543 4.243536 4.670269
42 H 8.558227 6.186795 6.849119 5.410049 5.768432
43 H 11.008259 10.282663 11.181027 9.424558 10.055561
44 O 10.230090 9.627912 10.462751 8.927911 9.572864
45 C 10.022796 10.355987 11.290765 9.738916 10.602593
46 H 11.017159 10.559976 11.383519 9.873500 10.499801
47 O 9.079118 9.913494 10.879386 9.400390 10.394534
48 O 11.128546 11.635132 12.552746 11.036892 11.874255
16 17 18 19 20
16 H 0.000000
17 C 2.058814 0.000000
18 C 3.054635 1.437989 0.000000
19 C 2.980348 1.374379 2.339551 0.000000
20 C 4.197987 2.329313 1.365185 2.484920 0.000000
21 H 3.270293 2.222518 1.080617 3.356206 2.167391
22 S 4.464759 2.578347 2.579078 1.734288 1.735208
23 H 3.249837 2.210365 3.386539 1.081278 3.539650
24 H 5.164416 3.377047 2.201159 3.538377 1.081455
25 O 3.176414 2.906710 3.680040 3.601699 4.660773
26 H 5.077724 4.286477 4.719134 4.695633 5.361060
27 O 6.021806 5.102743 5.449977 5.381104 5.937466
28 C 6.892572 5.899102 5.931551 6.322089 6.371294
29 C 8.228819 7.137754 7.141538 7.417622 7.421911
30 C 6.714315 5.813506 5.597324 6.493530 6.152392
31 C 9.247103 8.130353 7.939286 8.498581 8.178462
32 H 8.592760 7.480589 7.631626 7.585000 7.839417
33 C 7.935248 7.000983 6.588625 7.709225 7.049413
34 O 5.510572 4.818382 4.596530 5.715114 5.384496
35 C 9.120613 8.073414 7.698745 8.630372 8.014147
36 H 10.273831 9.108712 8.926198 9.391416 9.082123
37 H 8.095850 7.256014 6.693554 8.097030 7.206914
38 C 5.927573 5.395896 4.895047 6.470168 5.734430
39 C 10.458090 9.405141 8.893269 10.001176 9.153645
40 H 6.723663 6.371508 5.941703 7.456886 6.810051
41 H 5.197364 4.915499 4.422973 6.122404 5.427425
42 H 6.445434 5.645548 4.900700 6.653870 5.534803
43 H 10.955045 9.733436 9.156040 10.227782 9.258731
44 O 10.367672 9.419122 8.767623 10.167231 9.101425
45 C 11.464049 10.555153 10.165623 11.152605 10.506042
46 H 11.281607 10.326168 9.623876 11.075379 9.919129
47 O 11.255972 10.477273 10.273100 11.042247 10.702870
48 O 12.717766 11.806518 11.338004 12.428025 11.647223
21 22 23 24 25
21 H 0.000000
22 S 3.626136 0.000000
23 H 4.360395 2.465878 0.000000
24 H 2.639257 2.462503 4.569676 0.000000
25 O 3.873199 4.890459 3.823236 5.545263 0.000000
26 H 4.915045 5.543929 4.926228 6.050656 1.966834
27 O 5.665340 6.053277 5.581343 6.539475 2.926666
28 C 5.956621 6.768499 6.691612 6.779873 3.889867
29 C 7.213443 7.708697 7.732515 7.742371 5.196389
30 C 5.377564 6.898527 7.037704 6.453547 4.004486
31 C 7.882627 8.647807 8.914289 8.348004 6.306370
32 H 7.835291 7.890761 7.765705 8.218814 5.524969
33 C 6.250428 7.937010 8.322948 7.170964 5.370829
34 O 4.242988 6.290270 6.326832 5.773861 3.132157
35 C 7.461908 8.753152 9.179570 8.090524 6.382210
36 H 8.909882 9.467878 9.766051 9.214474 7.299590
37 H 6.192450 8.292990 8.798026 7.240341 5.825148
38 C 4.245197 6.941490 7.207261 5.958285 4.163245
39 C 8.565554 10.005652 10.608228 9.096235 7.836878
40 H 5.266364 7.994443 8.141577 7.028382 4.844587
41 H 3.646206 6.709958 6.880462 5.714174 3.959579
42 H 4.232692 6.854589 7.484107 5.566861 4.840954
43 H 8.893242 10.060333 10.850027 9.112932 8.376054
44 O 8.281049 10.167651 10.870884 8.971222 8.023101
45 C 9.839650 11.286256 11.677953 10.521261 8.686790
46 H 9.111264 11.016411 11.796911 9.726446 8.981024
47 O 10.008618 11.349753 11.457707 10.852947 8.321464
48 O 10.960079 12.493174 12.988499 11.585110 10.009985
26 27 28 29 30
26 H 0.000000
27 O 0.967535 0.000000
28 C 2.053128 1.422533 0.000000
29 C 3.265845 2.403053 1.394960 0.000000
30 C 2.655631 2.487922 1.401548 2.414846 0.000000
31 C 4.464828 3.696138 2.424045 1.393616 2.796223
32 H 3.561014 2.598483 2.155300 1.095218 3.406008
33 C 4.040975 3.750849 2.422206 2.779125 1.400893
34 O 2.520342 2.869763 2.427024 3.703604 1.419173
35 C 4.775009 4.223819 2.803098 2.412838 2.428370
36 H 5.404125 4.562185 3.413286 2.159463 3.890760
37 H 4.781663 4.648945 3.414897 3.869962 2.167795
38 C 3.926284 4.296191 3.687412 4.806068 2.391985
39 C 6.296602 5.759692 4.339180 3.823189 3.835576
40 H 4.477936 4.745386 3.986223 4.956318 2.662288
41 H 4.241777 4.806707 4.465198 5.694168 3.299650
42 H 4.477955 4.745491 3.986423 4.956536 2.662531
43 H 6.780704 6.189428 4.801389 4.137324 4.436340
44 O 6.747373 6.390495 4.992857 4.826406 4.108573
45 C 7.078132 6.472050 5.105716 4.398839 4.784327
46 H 7.705182 7.328730 5.922031 5.660346 5.070028
47 O 6.659946 6.006962 4.770756 3.994135 4.697831
48 O 8.437210 7.842064 6.466486 5.742255 6.075484
31 32 33 34 35
31 C 0.000000
32 H 2.158974 0.000000
33 C 2.409633 3.874343 0.000000
34 O 4.215199 4.580260 2.462456 0.000000
35 C 1.392484 3.404545 1.395062 3.735924 0.000000
36 H 1.094550 2.485229 3.403622 5.309680 2.159508
37 H 3.392785 4.965172 1.090901 2.711075 2.147768
38 C 4.989268 5.786666 2.741343 1.431311 4.136166
39 C 2.540201 4.698149 2.541104 5.003146 1.536087
40 H 4.962576 5.973035 2.672460 2.067514 3.989679
41 H 6.002924 6.612693 3.810045 2.043199 5.204949
42 H 4.963018 5.973233 2.672334 2.067513 3.990030
43 H 2.822951 4.898167 3.229541 5.635253 2.147160
44 O 3.719885 5.815655 2.709366 4.961470 2.416787
45 C 3.100033 5.106211 3.612111 5.980346 2.538303
46 H 4.461050 6.602825 3.670077 5.906789 3.253997
47 O 2.926707 4.553235 3.819447 5.916077 2.806253
48 O 4.407699 6.406777 4.821069 7.210121 3.812595
36 37 38 39 40
36 H 0.000000
37 H 4.296852 0.000000
38 C 6.055696 2.384399 0.000000
39 C 2.740468 2.721303 5.067551 0.000000
40 H 5.981182 2.139620 1.077425 4.752686 0.000000
41 H 7.081765 3.435455 1.076619 6.136430 1.756941
42 H 5.981553 2.138148 1.077438 4.751532 1.759986
43 H 2.770378 3.455164 5.747480 1.078935 5.575152
44 O 4.117087 2.288518 4.617923 1.428191 4.195680
45 C 2.950421 3.834618 6.096999 1.538593 5.588179
46 H 4.684365 3.211815 5.483124 1.957385 5.016596
47 O 2.749660 4.265959 6.248880 2.531254 5.702853
48 O 4.109910 4.849789 7.166337 2.503452 6.592510
41 42 43 44 45
41 H 0.000000
42 H 1.756947 0.000000
43 H 6.807511 5.287941 0.000000
44 O 5.620570 4.190923 2.058217 0.000000
45 C 7.148496 5.965923 2.146140 2.412526 0.000000
46 H 6.449956 5.009036 2.306375 0.962320 2.556641
47 O 7.266293 6.340315 3.218173 3.480672 1.374429
48 O 8.196940 6.952654 2.779161 2.941782 1.375210
46 47 48
46 H 0.000000
47 O 3.803212 0.000000
48 O 2.596913 2.394241 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 7.29D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.676722 4.611969 -1.037934
2 6 0 2.300470 3.380067 -1.223750
3 6 0 3.179930 2.870718 -0.252717
4 6 0 3.422542 3.618011 0.909331
5 6 0 2.792388 4.851933 1.082498
6 6 0 1.919432 5.358308 0.118359
7 1 0 1.000504 4.987029 -1.801227
8 1 0 2.109028 2.805381 -2.126247
9 1 0 4.098649 3.232245 1.660704
10 1 0 2.990789 5.419627 1.987813
11 1 0 1.435024 6.318993 0.264803
12 7 0 3.772451 1.610409 -0.500583
13 1 0 4.679804 1.646419 -0.946990
14 6 0 3.270479 0.367869 -0.156202
15 7 0 4.087570 -0.670648 -0.561668
16 1 0 4.924625 -0.449542 -1.084603
17 6 0 3.852668 -2.043144 -0.342947
18 6 0 3.136720 -2.922141 -1.227592
19 6 0 4.301603 -2.683481 0.787250
20 6 0 3.064299 -4.197575 -0.746185
21 1 0 2.710227 -2.599147 -2.166481
22 16 0 3.859697 -4.360524 0.787353
23 1 0 4.862002 -2.263540 1.611121
24 1 0 2.588478 -5.053806 -1.204451
25 8 0 2.217186 0.231998 0.430286
26 1 0 0.499575 0.011385 1.362797
27 8 0 -0.265697 -0.085156 1.946888
28 6 0 -1.529322 -0.301440 1.330388
29 6 0 -2.631433 -0.440565 2.174136
30 6 0 -1.710256 -0.379075 -0.057261
31 6 0 -3.905797 -0.654640 1.652278
32 1 0 -2.489474 -0.379821 3.258414
33 6 0 -2.993026 -0.595572 -0.577002
34 8 0 -0.578759 -0.235667 -0.901775
35 6 0 -4.089753 -0.732769 0.274212
36 1 0 -4.761393 -0.762074 2.326409
37 1 0 -3.148380 -0.659708 -1.654878
38 6 0 -0.876102 -0.331442 -2.298581
39 6 0 -5.491336 -0.973123 -0.306613
40 1 0 -1.568346 0.442690 -2.585569
41 1 0 0.041556 -0.209993 -2.848364
42 1 0 -1.300948 -1.295749 -2.523280
43 1 0 -5.871388 -1.912513 0.063802
44 8 0 -5.407130 -1.019549 -1.731563
45 6 0 -6.462758 0.150302 0.095287
46 1 0 -6.289143 -1.178102 -2.082238
47 8 0 -6.036057 1.196706 0.877603
48 8 0 -7.760957 0.082297 -0.353332
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1618137 0.0775161
0.0585878
Leave Link 202 at Thu Oct 20 14:50:00 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2701.3522516552 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4049
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.25D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 240
GePol: Fraction of low-weight points (<1% of avg) = 5.93%
GePol: Cavity surface area = 523.990 Ang**2
GePol: Cavity volume = 552.425 Ang**3
Leave Link 301 at Thu Oct 20 14:50:00 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.65D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 517 517 517 517 517 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 14:50:01 2022, MaxMem= 27487764480 cpu:
7.5 elap: 1.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 14:50:02 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999716 0.000681 -0.000644 0.023808 Ang= 2.73 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.80105343469
Leave Link 401 at Thu Oct 20 14:50:06 2022, MaxMem= 27487764480 cpu:
29.7 elap: 4.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 600000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 49183203.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254.
Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3551 2386.
Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254.
Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2615 1501.
E= -1732.50566055618
DIIS: error= 1.45D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.50566055618 IErMin= 1 ErrMin= 1.45D-02
ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01
IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.16D-03 MaxDP=8.46D-02 OVMax= 0.00D+00

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.16D-03 CP: 9.98D-01
E= -1731.94075372244 Delta-E= 0.564906833748 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 2.86D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1732.50566055618 IErMin= 1 ErrMin= 1.45D-02
ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.76D-01 BMatP= 1.15D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.883D+00 0.117D+00
Coeff: 0.883D+00 0.117D+00
Gap= 0.263 Goal= None Shift= 0.000
RMSDP=1.12D-03 MaxDP=5.47D-02 DE= 5.65D-01 OVMax= 1.88D-01

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.03D-03 CP: 9.95D-01 1.94D-01
E= -1732.71009578376 Delta-E= -0.769342061325 Rises=F Damp=F
DIIS: error= 4.28D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.71009578376 IErMin= 3 ErrMin= 4.28D-03
ErrMax= 4.28D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-02 BMatP= 1.15D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.204D-01 0.130D+00 0.890D+00
Coeff: -0.204D-01 0.130D+00 0.890D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=3.37D-04 MaxDP=2.27D-02 DE=-7.69D-01 OVMax= 3.87D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.35D-04 CP: 9.93D-01 2.99D-01 9.24D-01
E= -1732.72665912639 Delta-E= -0.016563342629 Rises=F Damp=F
DIIS: error= 3.06D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.72665912639 IErMin= 4 ErrMin= 3.06D-03
ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.92D-03 BMatP= 2.28D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.296D-01 0.530D-01 0.471D+00 0.505D+00
Coeff: -0.296D-01 0.530D-01 0.471D+00 0.505D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=1.38D-04 MaxDP=1.27D-02 DE=-1.66D-02 OVMax= 2.20D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 8.72D-05 CP: 9.94D-01 2.97D-01 9.46D-01 5.56D-01
E= -1732.73044918211 Delta-E= -0.003790055719 Rises=F Damp=F
DIIS: error= 8.09D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.73044918211 IErMin= 5 ErrMin= 8.09D-04
ErrMax= 8.09D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-04 BMatP= 4.92D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.107D-01 0.107D-01 0.131D+00 0.280D+00 0.589D+00
Coeff: -0.107D-01 0.107D-01 0.131D+00 0.280D+00 0.589D+00
Gap= 0.164 Goal= None Shift= 0.000
RMSDP=4.65D-05 MaxDP=4.03D-03 DE=-3.79D-03 OVMax= 5.35D-03

Cycle 6 Pass 1 IDiag 1:

RMSU= 3.04D-05 CP: 9.94D-01 2.95D-01 9.51D-01 6.06D-01 6.28D-01
E= -1732.73081691469 Delta-E= -0.000367732585 Rises=F Damp=F
DIIS: error= 2.62D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.73081691469 IErMin= 6 ErrMin= 2.62D-04
ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.10D-05 BMatP= 5.03D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.299D-02 0.121D-02 0.290D-01 0.114D+00 0.335D+00 0.524D+00
Coeff: -0.299D-02 0.121D-02 0.290D-01 0.114D+00 0.335D+00 0.524D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=1.70D-05 MaxDP=1.41D-03 DE=-3.68D-04 OVMax= 1.82D-03

Cycle 7 Pass 1 IDiag 1:

RMSU= 9.59D-06 CP: 9.94D-01 2.95D-01 9.51D-01 6.25D-01 6.91D-01
CP: 6.05D-01
E= -1732.73086750249 Delta-E= -0.000050587795 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.73086750249 IErMin= 7 ErrMin= 1.21D-04
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.68D-06 BMatP= 6.10D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.994D-03-0.527D-04 0.733D-02 0.472D-01 0.152D+00 0.306D+00
Coeff-Com: 0.488D+00
Coeff: -0.994D-03-0.527D-04 0.733D-02 0.472D-01 0.152D+00 0.306D+00
Coeff: 0.488D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=5.48D-06 MaxDP=4.34D-04 DE=-5.06D-05 OVMax= 1.14D-03

Cycle 8 Pass 1 IDiag 1:

RMSU= 3.71D-06 CP: 9.94D-01 2.95D-01 9.51D-01 6.28D-01 6.94D-01
CP: 6.45D-01 6.03D-01
E= -1732.73087153212 Delta-E= -0.000004029633 Rises=F Damp=F
DIIS: error= 6.73D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.73087153212 IErMin= 8 ErrMin= 6.73D-05
ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-06 BMatP= 5.68D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.189D-03-0.253D-03-0.296D-03 0.124D-01 0.458D-01 0.118D+00
Coeff-Com: 0.333D+00 0.492D+00
Coeff: -0.189D-03-0.253D-03-0.296D-03 0.124D-01 0.458D-01 0.118D+00
Coeff: 0.333D+00 0.492D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=2.13D-06 MaxDP=2.19D-04 DE=-4.03D-06 OVMax= 5.02D-04

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.29D-06 CP: 9.94D-01 2.95D-01 9.51D-01 6.28D-01 6.97D-01
CP: 6.53D-01 6.65D-01 5.83D-01
E= -1732.73087242491 Delta-E= -0.000000892790 Rises=F Damp=F
DIIS: error= 1.89D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.73087242491 IErMin= 9 ErrMin= 1.89D-05
ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-07 BMatP= 1.19D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.698D-05-0.146D-03-0.110D-02 0.209D-02 0.102D-01 0.355D-01
Coeff-Com: 0.144D+00 0.299D+00 0.510D+00
Coeff: -0.698D-05-0.146D-03-0.110D-02 0.209D-02 0.102D-01 0.355D-01
Coeff: 0.144D+00 0.299D+00 0.510D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=7.82D-07 MaxDP=6.60D-05 DE=-8.93D-07 OVMax= 1.45D-04

Cycle 10 Pass 1 IDiag 1:

RMSU= 5.58D-07 CP: 9.94D-01 2.95D-01 9.51D-01 6.28D-01 6.97D-01
CP: 6.55D-01 6.83D-01 6.28D-01 6.29D-01
E= -1732.73087251776 Delta-E= -0.000000092848 Rises=F Damp=F
DIIS: error= 4.23D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.73087251776 IErMin=10 ErrMin= 4.23D-06
ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-08 BMatP= 1.20D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.354D-04-0.293D-04-0.611D-03-0.138D-02-0.373D-02-0.412D-02
Coeff-Com: 0.142D-01 0.727D-01 0.307D+00 0.616D+00
Coeff: 0.354D-04-0.293D-04-0.611D-03-0.138D-02-0.373D-02-0.412D-02
Coeff: 0.142D-01 0.727D-01 0.307D+00 0.616D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=2.84D-07 MaxDP=1.76D-05 DE=-9.28D-08 OVMax= 3.64D-05

Cycle 11 Pass 1 IDiag 1:

RMSU= 1.65D-07 CP: 9.94D-01 2.95D-01 9.51D-01 6.28D-01 6.97D-01
CP: 6.56D-01 6.86D-01 6.48D-01 7.45D-01 7.36D-01
E= -1732.73087253323 Delta-E= -0.000000015469 Rises=F Damp=F
DIIS: error= 9.80D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.73087253323 IErMin=11 ErrMin= 9.80D-07
ErrMax= 9.80D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-09 BMatP= 1.72D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.196D-04-0.442D-05-0.229D-03-0.844D-03-0.270D-02-0.493D-02
Coeff-Com: -0.389D-02 0.145D-01 0.120D+00 0.317D+00 0.561D+00
Coeff: 0.196D-04-0.442D-05-0.229D-03-0.844D-03-0.270D-02-0.493D-02
Coeff: -0.389D-02 0.145D-01 0.120D+00 0.317D+00 0.561D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=7.86D-08 MaxDP=4.40D-06 DE=-1.55D-08 OVMax= 1.00D-05

Cycle 12 Pass 1 IDiag 1:

RMSU= 5.20D-08 CP: 9.94D-01 2.95D-01 9.51D-01 6.28D-01 6.97D-01
CP: 6.57D-01 6.86D-01 6.50D-01 7.60D-01 7.94D-01
CP: 7.40D-01
E= -1732.73087253424 Delta-E= -0.000000001015 Rises=F Damp=F
DIIS: error= 3.45D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.73087253424 IErMin=12 ErrMin= 3.45D-07
ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-10 BMatP= 1.22D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.579D-05 0.131D-05-0.466D-04-0.273D-03-0.947D-03-0.201D-02
Coeff-Com: -0.325D-02-0.304D-03 0.262D-01 0.903D-01 0.273D+00 0.617D+00
Coeff: 0.579D-05 0.131D-05-0.466D-04-0.273D-03-0.947D-03-0.201D-02
Coeff: -0.325D-02-0.304D-03 0.262D-01 0.903D-01 0.273D+00 0.617D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=2.75D-08 MaxDP=1.48D-06 DE=-1.01D-09 OVMax= 4.69D-06

Cycle 13 Pass 1 IDiag 1:

RMSU= 2.10D-08 CP: 9.94D-01 2.95D-01 9.51D-01 6.28D-01 6.98D-01
CP: 6.57D-01 6.87D-01 6.51D-01 7.64D-01 8.05D-01
CP: 8.10D-01 8.14D-01
E= -1732.73087253435 Delta-E= -0.000000000104 Rises=F Damp=F
DIIS: error= 1.35D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1732.73087253435 IErMin=13 ErrMin= 1.35D-07
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-11 BMatP= 1.11D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.106D-06 0.126D-05 0.953D-05-0.173D-04-0.880D-04-0.318D-03
Coeff-Com: -0.109D-02-0.240D-02-0.484D-02-0.113D-02 0.598D-01 0.345D+00
Coeff-Com: 0.605D+00
Coeff: 0.106D-06 0.126D-05 0.953D-05-0.173D-04-0.880D-04-0.318D-03
Coeff: -0.109D-02-0.240D-02-0.484D-02-0.113D-02 0.598D-01 0.345D+00
Coeff: 0.605D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=6.73D-07 DE=-1.04D-10 OVMax= 2.30D-06

Cycle 14 Pass 1 IDiag 1:

RMSU= 7.78D-09 CP: 9.94D-01 2.95D-01 9.51D-01 6.28D-01 6.98D-01
CP: 6.57D-01 6.87D-01 6.51D-01 7.66D-01 8.11D-01
CP: 8.24D-01 9.10D-01 7.06D-01
E= -1732.73087253436 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 4.59D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -1732.73087253436 IErMin=14 ErrMin= 4.59D-08
ErrMax= 4.59D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-12 BMatP= 2.19D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.596D-06 0.478D-06 0.107D-04 0.220D-04 0.616D-04 0.634D-04
Coeff-Com: -0.194D-03-0.122D-02-0.546D-02-0.110D-01-0.165D-02 0.101D+00
Coeff-Com: 0.309D+00 0.610D+00
Coeff: -0.596D-06 0.478D-06 0.107D-04 0.220D-04 0.616D-04 0.634D-04
Coeff: -0.194D-03-0.122D-02-0.546D-02-0.110D-01-0.165D-02 0.101D+00
Coeff: 0.309D+00 0.610D+00
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=4.33D-09 MaxDP=2.55D-07 DE=-9.55D-12 OVMax= 8.05D-07
Error on total polarization charges = 0.01252
SCF Done: E(RB3LYP) = -1732.73087253 A.U. after 14 cycles
NFock= 14 Conv=0.43D-08 -V/T= 2.0082
KE= 1.718650763862D+03 PE=-9.486442753460D+03 EE= 3.333708865408D+03
Leave Link 502 at Thu Oct 20 14:52:09 2022, MaxMem= 27487764480 cpu:
971.5 elap: 123.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 284
Leave Link 701 at Thu Oct 20 14:52:12 2022, MaxMem= 27487764480 cpu:
26.5 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 14:52:13 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 14:52:37 2022, MaxMem= 27487764480 cpu:
190.7 elap: 23.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.42191961D+01-1.08181247D+00-2.68829335D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.002473072 -0.000022360 -0.001744302
2 6 0.000607018 0.000386611 0.002288174
3 6 0.009041166 0.013196891 -0.012616315
4 6 -0.003884363 -0.002790314 -0.005685540
5 6 0.002164678 0.000864505 0.004531750
6 6 -0.003250561 -0.001100527 -0.000376573
7 1 0.000392911 0.000199766 0.000466192
8 1 -0.000622880 0.000310937 0.001604526
9 1 -0.001168787 0.000324800 0.002324844
10 1 0.000217121 -0.000074079 -0.000572312
11 1 -0.000291257 0.000025171 0.000249028
12 7 -0.011584094 -0.015191540 0.009925251
13 1 -0.001694256 0.000268833 0.000228431
14 6 0.008605268 -0.024140592 0.002968676
15 7 0.005389568 -0.009129247 -0.001570818
16 1 0.002302710 0.000469777 -0.000377585
17 6 -0.005986505 0.012501768 0.004213345
18 6 0.001763807 -0.000220047 0.004273398
19 6 -0.002588277 0.000531593 -0.001344142
20 6 -0.000173626 -0.000875053 -0.004232166
21 1 0.000407295 -0.000298441 -0.002016514
22 16 0.002195907 -0.001044230 0.001263416
23 1 0.000490036 -0.000090132 -0.000637121
24 1 -0.000170511 0.000118544 0.000689711
25 8 -0.004402642 0.028933106 -0.002401709
26 1 -0.001195758 -0.007953205 -0.014204743
27 8 -0.000374706 0.027490844 -0.020482129
28 6 0.001614875 -0.026890701 0.034571414
29 6 -0.000218533 0.005580316 0.004922201
30 6 -0.001050704 -0.025423218 -0.008148750
31 6 -0.002662928 0.005951264 0.003324892
32 1 -0.000511152 -0.005674672 -0.004126919
33 6 -0.000586077 -0.001846527 -0.000746468
34 8 0.000888504 0.025848170 0.001770112
35 6 -0.003625056 0.002425332 -0.016263421
36 1 0.000636489 -0.007279666 0.000369069
37 1 0.000539008 0.006470393 0.006408750
38 6 0.000970663 0.005013835 0.013501761
39 6 0.019141635 -0.012036654 0.007555078
40 1 0.009183344 0.000810156 -0.008684965
41 1 0.000076544 -0.009112513 0.005821124
42 1 -0.010104114 0.001405612 -0.007501837
43 1 -0.010242830 0.010446468 0.000396666
44 8 -0.004136182 -0.008428378 0.003208182
45 6 0.101870140 0.070961206 -0.013530974
46 1 0.003283330 0.008346372 -0.001257437
47 8 -0.082694337 -0.006040401 -0.070826168
48 8 -0.021034956 -0.063219772 0.082472919
-------------------------------------------------------------------
Cartesian Forces: Max 0.101870140 RMS 0.018369240
Leave Link 716 at Thu Oct 20 14:52:37 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 14:52:39 2022, MaxMem= 27487764480 cpu:
6.9 elap: 2.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.477712 -0.687416 -0.810740
2 6 0 3.180900 -1.078658 -0.477054
3 6 0 2.599072 -0.661785 0.730544
4 6 0 3.332960 0.153719 1.597537
5 6 0 4.630950 0.541061 1.259864
6 6 0 5.209321 0.125577 0.059421
7 1 0 4.913746 -1.018949 -1.748894
8 1 0 2.610571 -1.711885 -1.149112
9 1 0 2.885729 0.477388 2.531961
10 1 0 5.189330 1.174026 1.944018
11 1 0 6.218779 0.432068 -0.195619
12 7 0 1.271417 -1.073431 1.043631
13 1 0 1.182325 -1.913304 1.601168
14 6 0 0.124084 -0.386596 0.688258
15 7 0 -1.035427 -1.019797 1.090781
16 1 0 -0.966403 -1.910166 1.565115
17 6 0 -2.341175 -0.521777 0.853139
18 6 0 -3.134639 -0.822493 -0.305926
19 6 0 -2.982934 0.318752 1.728663
20 6 0 -4.352458 -0.208056 -0.280180
21 1 0 -2.796028 -1.469872 -1.105649
22 16 0 -4.559043 0.750243 1.153443
23 1 0 -2.615944 0.701289 2.670382
24 1 0 -5.142019 -0.260412 -1.016876
25 8 0 0.136779 0.662096 0.053208
26 1 0 0.157625 2.322932 -1.025474
27 8 0 0.163537 3.299352 -1.135505
28 6 0 0.115557 4.128022 -2.272315
29 6 0 0.147881 5.476140 -1.914168
30 6 0 0.042116 3.801018 -3.646427
31 6 0 0.112610 6.495993 -2.858751
32 1 0 0.203632 5.725325 -0.858169
33 6 0 0.004404 4.847863 -4.594756
34 8 0 0.010454 2.438569 -3.955926
35 6 0 0.041431 6.187565 -4.210176
36 1 0 0.140925 7.531267 -2.537510
37 1 0 -0.054425 4.642478 -5.646621
38 6 0 -0.063626 1.936130 -5.296909
39 6 0 -0.010045 7.295832 -5.261213
40 1 0 0.803263 2.238257 -5.888759
41 1 0 -0.071538 0.849846 -5.209071
42 1 0 -0.979165 2.258577 -5.797871
43 1 0 -0.897332 7.912473 -5.072913
44 8 0 -0.105473 6.696306 -6.549960
45 6 0 1.210561 8.227707 -5.279765
46 1 0 -0.159249 7.426591 -7.181467
47 8 0 2.176876 8.072019 -4.481087
48 8 0 1.176829 9.136418 -6.160066
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395040 0.000000
3 C 2.430124 1.403780 0.000000
4 C 2.796027 2.417810 1.398326 0.000000
5 C 2.412476 2.782628 2.419823 1.396007 0.000000
6 C 1.397637 2.419189 2.807800 2.426381 1.395781
7 H 1.086358 2.150325 3.410703 3.882350 3.400916
8 H 2.156444 1.085318 2.153126 3.398001 3.867927
9 H 3.881344 3.400379 2.150579 1.085322 2.160574
10 H 3.400009 3.869104 3.398846 2.146435 1.086508
11 H 2.159383 3.404439 3.893144 3.408935 2.156737
12 N 3.723980 2.441032 1.424831 2.462249 3.733604
13 H 4.263763 3.001656 2.081215 2.982923 4.246576
14 C 4.614278 3.343804 2.490599 3.378700 4.636714
15 N 5.841315 4.498776 3.669813 4.551566 5.879855
16 H 6.064503 4.697018 3.868795 4.769192 6.118174
17 C 7.020909 5.707263 4.943751 5.762485 7.064388
18 C 7.630267 6.323048 5.828854 6.812195 8.038367
19 C 7.944947 6.694087 5.754693 6.319411 7.631541
20 C 8.859073 7.586052 7.039262 7.919745 9.145192
21 H 7.321647 6.022612 5.756016 6.892588 8.049814
22 S 9.358837 8.118505 7.308302 7.926965 9.192990
23 H 8.022884 6.832127 5.728642 6.069620 7.384626
24 H 9.631410 8.380449 7.946010 8.878735 10.066620
25 O 4.627234 3.546558 2.876514 3.585942 4.654916
26 H 5.269864 4.583860 4.237075 4.654936 5.329960
27 O 5.883187 5.357705 5.010447 5.235434 5.770939
28 C 6.659808 6.303079 6.174728 6.412685 6.762496
29 C 7.612780 7.364093 7.118775 7.127760 7.384266
30 C 6.918213 6.611212 6.753704 7.185514 7.467021
31 C 8.651580 8.512474 8.384469 8.393664 8.534611
32 H 7.706702 7.436636 7.004093 6.845873 7.138893
33 C 8.060308 7.884747 8.089953 8.453329 8.615685
34 O 6.294472 5.875812 6.186772 6.862984 7.221772
35 C 8.860143 8.751598 8.824163 8.998389 9.103188
36 H 9.451783 9.360434 9.156897 9.039686 9.134733
37 H 8.504927 8.362006 8.708874 9.170669 9.299134
38 C 6.901627 6.545754 7.083030 7.889688 8.183918
39 C 10.182285 10.158858 10.297200 10.451216 10.473309
40 H 6.917183 6.778026 7.446499 8.172472 8.284592
41 H 6.511848 6.057183 6.685523 7.642324 8.003490
42 H 7.957880 7.533550 7.997031 8.815720 9.177956
43 H 11.000696 10.890103 10.928077 11.071971 11.180504
44 O 10.414585 10.398582 10.698683 11.000454 11.014268
45 C 10.494088 10.656299 10.820114 10.816245 10.656000
46 H 11.310380 11.333358 11.646033 11.923133 11.900109
47 O 9.772051 10.038686 10.179326 10.049163 9.782449
48 O 11.662712 11.860047 12.062673 12.063092 11.868718
6 7 8 9 10
6 C 0.000000
7 H 2.160395 0.000000
8 H 3.404456 2.478813 0.000000
9 H 3.411203 4.967655 4.291728 0.000000
10 H 2.156700 4.303800 4.954386 2.477409 0.000000
11 H 1.085352 2.494238 4.304051 4.307084 2.487633
12 N 4.232420 4.589959 2.647467 2.688153 4.605627
13 H 4.769771 5.093750 3.105559 3.079508 5.070033
14 C 5.149503 5.411140 3.363768 3.431092 5.446943
15 N 6.432143 6.592148 4.334675 4.437796 6.654959
16 H 6.674648 6.808309 4.494562 4.634018 6.895568
17 C 7.619649 7.723448 5.472217 5.580081 7.795786
18 C 8.405592 8.179074 5.874472 6.781455 8.850807
19 C 8.362818 8.731575 6.610021 5.925510 8.219718
20 C 9.573623 9.416857 7.176372 7.795468 9.894590
21 H 8.245511 7.749691 5.412188 7.021851 8.947436
22 S 9.849265 10.064161 7.922575 7.576239 9.789555
23 H 8.269422 8.898621 6.908575 5.507967 7.853240
24 H 10.414300 10.110868 7.888404 8.808141 10.842568
25 O 5.100841 5.375212 3.633319 3.706085 5.418995
26 H 5.614713 5.857661 4.723556 4.848085 5.954487
27 O 6.079525 6.448911 5.576796 5.368810 6.265705
28 C 6.884983 7.056054 6.449124 6.639432 7.228190
29 C 7.625074 8.057727 7.636613 7.228513 7.668767
30 C 7.344534 7.110941 6.574621 7.570015 8.040396
31 C 8.664548 8.986492 8.748253 8.542457 8.784247
32 H 7.566774 8.274285 7.822410 6.799079 7.309155
33 C 8.429264 8.162110 7.854608 8.842691 9.117900
34 O 6.964278 6.392784 5.644917 7.362481 7.951677
35 C 9.037934 9.040532 8.852791 9.281841 9.461001
36 H 9.342212 9.823845 9.667609 9.109923 9.272809
37 H 8.981554 8.480964 8.228470 9.637515 9.856212
38 C 7.731257 6.789339 6.137064 8.492222 8.978049
39 C 10.342315 10.281813 10.242850 10.752221 10.790059
40 H 7.697896 6.681612 6.429171 8.851320 9.040054
41 H 7.494600 6.349667 5.499040 8.295043 8.885297
42 H 8.783787 7.865290 7.089551 9.353938 9.958084
43 H 11.147547 11.161901 10.969497 11.288320 11.475689
44 O 10.728720 10.381134 10.355855 11.406294 11.431456
45 C 10.494832 10.567937 10.854392 11.130890 10.852100
46 H 11.599862 11.250568 11.294820 12.325340 12.287243
47 O 9.641466 9.879323 10.344802 10.361647 9.896421
48 O 11.667831 11.685652 12.035405 12.387514 12.048902
11 12 13 14 15
11 H 0.000000
12 N 5.317768 0.000000
13 H 5.839099 1.012013 0.000000
14 C 6.212629 1.383620 2.069810 0.000000
15 N 7.509078 2.307950 2.444846 1.381100 0.000000
16 H 7.759709 2.445385 2.149033 2.068649 1.011194
17 C 8.676551 3.659431 3.861470 2.474463 1.417560
18 C 9.437824 4.614933 4.843868 3.434776 2.529112
19 C 9.401449 4.528460 4.727337 3.351645 2.447732
20 C 10.590938 5.842031 6.089430 4.583577 3.679830
21 H 9.258093 4.617433 4.832265 3.594252 2.850717
22 S 10.866585 6.110001 6.344939 4.841537 3.943709
23 H 9.291867 4.572475 4.733515 3.552473 2.820516
24 H 11.411474 6.785194 7.041558 5.536719 4.677925
25 O 6.091433 2.297912 3.181514 1.226053 2.297693
26 H 6.403251 4.130014 5.088708 3.206173 4.132281
27 O 6.765402 5.009717 5.974871 4.112648 5.004889
28 C 7.431156 6.275877 7.255307 5.398781 6.255815
29 C 8.077864 7.273774 8.248123 6.414426 7.254456
30 C 7.836394 6.875179 7.841607 6.027630 6.844158
31 C 9.008261 8.594626 9.578697 7.742831 8.567608
32 H 8.039872 7.140035 8.084233 6.305025 7.129541
33 C 8.801711 8.273962 9.246099 7.438018 8.236262
34 O 7.530556 6.238569 7.154954 5.437179 6.206724
35 C 9.348907 9.046404 10.034811 8.198846 9.011429
36 H 9.634490 9.388473 10.364029 8.549761 9.363173
37 H 9.316333 8.898817 9.850800 8.090373 8.855299
38 C 8.231280 7.144385 7.997124 6.422811 7.105243
39 C 10.562659 10.556409 11.546523 9.717711 10.514225
40 H 8.062381 7.697044 8.571939 7.113950 7.918944
41 H 8.054646 6.678234 7.455637 6.028726 6.641745
42 H 9.302246 7.935588 8.764839 7.091119 7.629183
43 H 11.418560 11.084316 12.058782 10.154257 10.853371
44 O 10.936841 10.951131 11.925799 10.129758 10.898807
45 C 10.568955 11.247232 12.255127 10.535841 11.451841
46 H 11.764552 11.914253 12.890622 11.093184 11.854925
47 O 9.647335 10.722948 11.734122 10.123450 11.136684
48 O 11.694512 12.495728 13.503079 11.776910 12.673499
16 17 18 19 20
16 H 0.000000
17 C 2.079551 0.000000
18 C 3.063507 1.436470 0.000000
19 C 3.010187 1.372912 2.337735 0.000000
20 C 4.215171 2.329827 1.364287 2.487684 0.000000
21 H 3.267166 2.223202 1.083196 3.356700 2.167037
22 S 4.489356 2.574326 2.575302 1.732392 1.736747
23 H 3.280595 2.207659 3.383691 1.080671 3.542345
24 H 5.179203 3.377869 2.202490 3.540490 1.081143
25 O 3.181102 2.860368 3.610423 3.557758 4.584927
26 H 5.088586 4.226767 4.609821 4.633046 5.225152
27 O 5.975717 4.982903 5.343760 5.194970 5.781669
28 C 7.235760 6.117568 6.240037 6.333957 6.537074
29 C 8.240422 7.058924 7.282455 7.047756 7.431894
30 C 7.797109 6.679277 6.528980 7.082987 6.834953
31 C 9.560250 8.309530 8.403677 8.293676 8.457549
32 H 8.095802 6.959232 7.370410 6.787999 7.503136
33 C 9.195512 8.000896 7.771782 8.332026 7.947335
34 O 7.095607 6.117264 5.817958 6.765246 6.288937
35 C 9.997148 8.736661 8.629687 8.880291 8.697994
36 H 10.353665 9.083438 9.246329 8.943103 9.229472
37 H 9.786623 8.610787 8.238729 9.036902 8.414241
38 C 7.918104 7.003687 6.476962 7.777977 6.939681
39 C 11.500599 10.194827 10.011252 10.313878 9.998779
40 H 8.712139 7.934638 7.486206 8.720373 8.001378
41 H 7.369399 6.616872 6.018317 7.542575 6.613577
42 H 8.461214 7.336305 6.655863 8.026626 6.921582
43 H 11.855482 10.408620 10.199478 10.405565 10.042469
44 O 11.860313 10.578515 10.232114 10.839215 10.247792
45 C 12.424494 11.259700 11.203837 11.369039 11.274091
46 H 12.819097 11.510528 11.143312 11.742444 11.112992
47 O 12.086388 11.077910 11.169445 11.193649 11.350747
48 O 13.649135 12.443558 12.330435 12.541408 12.347683
21 22 23 24 25
21 H 0.000000
22 S 3.625000 0.000000
23 H 4.359447 2.465590 0.000000
24 H 2.640899 2.464055 4.571848 0.000000
25 O 3.806520 4.823799 3.798502 5.464596 0.000000
26 H 4.807895 5.428442 4.897117 5.895758 1.980496
27 O 5.612968 5.834381 5.381470 6.390220 2.892900
28 C 6.416764 6.707987 6.605592 6.962513 4.173865
29 C 7.587317 7.341626 7.173286 7.854693 5.200549
30 C 6.503299 7.315508 7.521681 7.091193 4.852740
31 C 8.659593 8.422333 8.461378 8.755149 6.520310
32 H 7.799363 7.175034 6.755858 8.026844 5.145033
33 C 7.741451 8.405792 8.765987 8.085874 6.256335
34 O 5.592524 7.059490 7.336489 6.516939 4.386909
35 C 8.736452 8.916123 9.192548 8.868017 6.979709
36 H 9.575825 9.038536 9.020591 9.535832 7.341481
37 H 8.093061 9.037807 9.553371 8.447277 6.954714
38 C 6.052564 7.951235 8.456765 6.995252 5.503369
39 C 10.092967 10.231615 10.639028 10.072158 8.501240
40 H 7.041538 8.975584 9.344096 8.082386 6.183482
41 H 5.444447 7.786476 8.281416 6.672102 5.269746
42 H 6.262529 7.963125 8.764445 6.821478 6.166782
43 H 10.362077 10.172177 10.719768 10.063044 8.939489
44 O 10.176742 10.701980 11.280842 10.216542 8.948307
45 C 11.292433 11.427466 11.597153 11.426971 9.318373
46 H 11.091223 11.550002 12.178832 11.041748 9.908912
47 O 11.277013 11.433676 11.333238 11.618794 8.923496
48 O 12.402585 12.518609 12.787233 12.437068 10.559385
26 27 28 29 30
26 H 0.000000
27 O 0.982617 0.000000
28 C 2.194250 1.407599 0.000000
29 C 3.276063 2.311919 1.395254 0.000000
30 C 3.011225 2.563424 1.414394 2.412040 0.000000
31 C 4.558220 3.631899 2.439509 1.390533 2.808611
32 H 3.406815 2.442104 2.135168 1.086433 3.391671
33 C 4.374760 3.793366 2.433980 2.756967 1.413023
34 O 2.936424 2.952822 2.387436 3.662581 1.397520
35 C 5.009114 4.220224 2.828872 2.406057 2.452228
36 H 5.423402 4.458165 3.413656 2.147592 3.892842
37 H 5.174965 4.711864 3.417529 3.829768 2.172131
38 C 4.294616 4.384890 3.739608 4.900953 2.492605
39 C 6.534473 5.746604 4.357099 3.812995 3.850192
40 H 4.906686 4.912087 4.137973 5.168248 2.837185
41 H 4.441282 4.759126 4.405222 5.683936 3.341286
42 H 4.906344 4.911887 4.137969 5.167793 2.837402
43 H 6.981237 6.157071 4.815741 4.123816 4.452133
44 O 7.050927 6.397499 4.994315 4.800371 4.103045
45 C 7.353506 6.523791 5.201078 4.475227 4.860930
46 H 8.002749 7.327479 5.920798 5.625213 5.067725
47 O 7.005043 6.166425 4.968181 4.176659 4.847195
48 O 8.592230 7.768161 6.428448 5.699475 6.006034
31 32 33 34 35
31 C 0.000000
32 H 2.145820 0.000000
33 C 2.396196 3.843399 0.000000
34 O 4.204394 4.520640 2.492556 0.000000
35 C 1.388001 3.387614 1.394301 3.757736 0.000000
36 H 1.084338 2.466890 3.384015 5.288148 2.147847
37 H 3.351961 4.916140 1.073343 2.778466 2.111837
38 C 5.173783 5.842246 2.995970 1.433934 4.389388
39 C 2.535076 4.679631 2.537110 5.029633 1.528262
40 H 5.271268 6.150288 3.020374 2.098693 4.358333
41 H 6.118570 6.540365 4.045651 2.025126 5.431556
42 H 5.271252 6.149635 3.019817 2.098691 4.358823
43 H 2.815833 4.874404 3.230108 5.659979 2.144970
44 O 3.703068 5.782287 2.692887 4.987061 2.398955
45 C 3.172639 5.179415 3.653410 6.058625 2.583228
46 H 4.430101 6.558208 3.656186 5.942498 3.225527
47 O 3.062193 4.746177 3.889439 6.058460 2.860889
48 O 4.359253 6.379090 4.713436 7.147017 3.713076
36 37 38 39 40
36 H 0.000000
37 H 4.248510 0.000000
38 C 6.241929 2.728865 0.000000
39 C 2.738025 2.681567 5.360089 0.000000
40 H 6.299645 2.564086 1.092274 5.160848 0.000000
41 H 7.198873 3.817827 1.089858 6.446491 1.776214
42 H 6.299668 2.561446 1.092313 5.157629 1.784860
43 H 2.766146 3.425274 6.038370 1.096804 5.979495
44 O 4.105804 2.244290 4.922516 1.424573 4.597520
45 C 3.024750 3.819508 6.419330 1.535778 6.034094
46 H 4.654825 3.180885 5.805676 1.930475 5.432894
47 O 2.866182 4.254283 6.582898 2.448201 6.156390
48 O 4.095427 4.687762 7.357168 2.367354 6.913595
41 42 43 44 45
41 H 0.000000
42 H 1.776231 0.000000
43 H 7.112045 5.700772 0.000000
44 O 5.998353 4.585021 2.070693 0.000000
45 C 7.488766 6.379173 2.141348 2.385483 0.000000
46 H 6.866704 5.412483 2.286229 0.966959 2.476819
47 O 7.599020 6.744674 3.134719 3.373713 1.263286
48 O 8.433866 7.216938 2.642363 2.783965 1.265631
46 47 48
46 H 0.000000
47 O 3.628513 0.000000
48 O 2.398306 2.225312 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=2 Diff= 7.37D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.651993 4.583146 -1.145266
2 6 0 3.277335 3.336509 -1.176566
3 6 0 3.750658 2.746594 0.006043
4 6 0 3.586933 3.421285 1.219840
5 6 0 2.962062 4.669365 1.245646
6 6 0 2.492388 5.255875 0.069374
7 1 0 2.291666 5.026251 -2.069385
8 1 0 3.405219 2.812175 -2.118179
9 1 0 3.952067 2.967680 2.135726
10 1 0 2.842918 5.182110 2.196118
11 1 0 2.007011 6.226206 0.098634
12 7 0 4.381866 1.470678 -0.055262
13 1 0 5.390277 1.473165 -0.140531
14 6 0 3.726194 0.256423 0.045162
15 7 0 4.570966 -0.829415 -0.076301
16 1 0 5.553434 -0.666771 -0.251848
17 6 0 4.149390 -2.181035 -0.006492
18 6 0 3.735760 -2.969753 -1.133559
19 6 0 4.091734 -2.877773 1.175083
20 6 0 3.378738 -4.238573 -0.781555
21 1 0 3.716140 -2.590991 -2.148187
22 16 0 3.536693 -4.500151 0.928099
23 1 0 4.344234 -2.526228 2.165290
24 1 0 3.032488 -5.036726 -1.423376
25 8 0 2.513516 0.156643 0.195698
26 1 0 0.547744 -0.002337 0.376886
27 8 0 -0.282852 -0.089941 0.894545
28 6 0 -1.629218 -0.241280 0.512801
29 6 0 -2.462285 -0.326336 1.628821
30 6 0 -2.218464 -0.315846 -0.770842
31 6 0 -3.839925 -0.478364 1.516678
32 1 0 -2.007740 -0.269520 2.613959
33 6 0 -3.619274 -0.472904 -0.869331
34 8 0 -1.344150 -0.227667 -1.857516
35 6 0 -4.429817 -0.551882 0.262418
36 1 0 -4.451365 -0.539133 2.410119
37 1 0 -4.105169 -0.536767 -1.824262
38 6 0 -1.775926 -0.285761 -3.223663
39 6 0 -5.940950 -0.730747 0.120752
40 1 0 -2.453981 0.535241 -3.467099
41 1 0 -0.873164 -0.190430 -3.826759
42 1 0 -2.257668 -1.238739 -3.453673
43 1 0 -6.227948 -1.666991 0.614776
44 8 0 -6.262753 -0.799836 -1.265277
45 6 0 -6.786381 0.397007 0.730697
46 1 0 -7.218954 -0.936044 -1.311481
47 8 0 -6.254864 1.391912 1.299507
48 8 0 -8.037622 0.258354 0.600342
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1600868 0.0667192
0.0525858
Leave Link 202 at Thu Oct 20 14:52:40 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2631.7283286888 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4126
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.93D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 253
GePol: Fraction of low-weight points (<1% of avg) = 6.13%
GePol: Cavity surface area = 531.034 Ang**2
GePol: Cavity volume = 552.882 Ang**3
Leave Link 301 at Thu Oct 20 14:52:40 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.69D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 516 516 516 516 516 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 14:52:41 2022, MaxMem= 27487764480 cpu:
6.6 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 14:52:41 2022, MaxMem= 27487764480 cpu:
2.0 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999684 -0.002384 -0.004161 0.024681 Ang= -2.88 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.82974946789
Leave Link 401 at Thu Oct 20 14:52:45 2022, MaxMem= 27487764480 cpu:
25.4 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 560000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 51071628.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1014.
Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2897 2770.
Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1014.
Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2286 1014.
E= -1731.84314358754
DIIS: error= 2.47D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1731.84314358754 IErMin= 1 ErrMin= 2.47D-02
ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-01 BMatP= 4.63D-01
IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.95D-03 MaxDP=1.14D-01 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
RMSU= 2.94D-03 CP: 9.83D-01
E= -1731.95827676591 Delta-E= -0.115133178378 Rises=F Damp=F
DIIS: error= 4.11D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1731.95827676591 IErMin= 1 ErrMin= 2.47D-02
ErrMax= 4.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-01 BMatP= 4.63D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.306D+00 0.694D+00
Coeff: 0.306D+00 0.694D+00
Gap= 0.310 Goal= None Shift= 0.000
RMSDP=3.28D-03 MaxDP=1.85D-01 DE=-1.15D-01 OVMax= 2.34D-01

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.62D-03 CP: 9.83D-01 3.28D-01
E= -1732.12288181698 Delta-E= -0.164605051068 Rises=F Damp=F
DIIS: error= 3.88D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.12288181698 IErMin= 1 ErrMin= 2.47D-02
ErrMax= 3.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-01 BMatP= 4.63D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.445D+00 0.555D+00
Coeff: 0.000D+00 0.445D+00 0.555D+00
Gap= 0.179 Goal= None Shift= 0.000
RMSDP=1.92D-03 MaxDP=1.26D-01 DE=-1.65D-01 OVMax= 1.63D-01

Cycle 4 Pass 1 IDiag 1:

RMSU= 8.19D-04 CP: 9.76D-01 6.38D-01 4.36D-01
E= -1732.69834370313 Delta-E= -0.575461886149 Rises=F Damp=F
DIIS: error= 1.03D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.69834370313 IErMin= 4 ErrMin= 1.03D-02
ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-02 BMatP= 4.63D-01
IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01
Coeff-Com: 0.287D-02 0.188D+00 0.300D+00 0.508D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.257D-02 0.169D+00 0.269D+00 0.559D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=5.83D-04 MaxDP=5.59D-02 DE=-5.75D-01 OVMax= 7.45D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 3.13D-04 CP: 9.79D-01 6.07D-01 5.31D-01 5.00D-01
E= -1732.74267183952 Delta-E= -0.044328136390 Rises=F Damp=F
DIIS: error= 5.10D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.74267183952 IErMin= 5 ErrMin= 5.10D-03
ErrMax= 5.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 6.35D-02
IDIUse=3 WtCom= 9.49D-01 WtEn= 5.10D-02
Coeff-Com: -0.202D-02 0.275D-01 0.662D-01 0.330D+00 0.578D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.143D+00 0.857D+00
Coeff: -0.192D-02 0.261D-01 0.628D-01 0.321D+00 0.592D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.13D-04 MaxDP=2.29D-02 DE=-4.43D-02 OVMax= 3.46D-02

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.08D-04 CP: 9.78D-01 6.12D-01 5.14D-01 6.31D-01 5.52D-01
E= -1732.75023182481 Delta-E= -0.007559985293 Rises=F Damp=F
DIIS: error= 1.34D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.75023182481 IErMin= 6 ErrMin= 1.34D-03
ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.03D-02
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02
Coeff-Com: -0.915D-03 0.200D-02 0.135D-01 0.148D+00 0.358D+00 0.479D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.903D-03 0.197D-02 0.134D-01 0.146D+00 0.353D+00 0.486D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=6.32D-05 MaxDP=5.97D-03 DE=-7.56D-03 OVMax= 9.52D-03

Cycle 7 Pass 1 IDiag 1:

RMSU= 2.89D-05 CP: 9.78D-01 6.11D-01 5.15D-01 6.33D-01 6.35D-01
CP: 5.41D-01
E= -1732.75096143700 Delta-E= -0.000729612186 Rises=F Damp=F
DIIS: error= 2.04D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.75096143700 IErMin= 7 ErrMin= 2.04D-04
ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-05 BMatP= 8.85D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
Coeff-Com: -0.217D-03-0.105D-02 0.164D-02 0.495D-01 0.134D+00 0.248D+00
Coeff-Com: 0.568D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.216D-03-0.105D-02 0.163D-02 0.494D-01 0.134D+00 0.248D+00
Coeff: 0.569D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=1.34D-05 MaxDP=9.90D-04 DE=-7.30D-04 OVMax= 1.16D-03

Cycle 8 Pass 1 IDiag 1:

RMSU= 8.13D-06 CP: 9.78D-01 6.12D-01 5.15D-01 6.35D-01 6.38D-01
CP: 5.72D-01 6.62D-01
E= -1732.75099058734 Delta-E= -0.000029150336 Rises=F Damp=F
DIIS: error= 9.26D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.75099058734 IErMin= 8 ErrMin= 9.26D-05
ErrMax= 9.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 3.97D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.965D-04-0.691D-03-0.261D-03 0.147D-01 0.434D-01 0.953D-01
Coeff-Com: 0.315D+00 0.533D+00
Coeff: -0.965D-04-0.691D-03-0.261D-03 0.147D-01 0.434D-01 0.953D-01
Coeff: 0.315D+00 0.533D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=4.03D-06 MaxDP=2.76D-04 DE=-2.92D-05 OVMax= 4.92D-04

Cycle 9 Pass 1 IDiag 1:

RMSU= 2.27D-06 CP: 9.78D-01 6.12D-01 5.14D-01 6.35D-01 6.39D-01
CP: 5.77D-01 7.00D-01 6.25D-01
E= -1732.75099428756 Delta-E= -0.000003700221 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.75099428756 IErMin= 9 ErrMin= 1.31D-05
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 4.36D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.181D-04-0.168D-03-0.291D-03 0.119D-02 0.433D-02 0.129D-01
Coeff-Com: 0.649D-01 0.199D+00 0.719D+00
Coeff: -0.181D-04-0.168D-03-0.291D-03 0.119D-02 0.433D-02 0.129D-01
Coeff: 0.649D-01 0.199D+00 0.719D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=1.00D-06 MaxDP=5.91D-05 DE=-3.70D-06 OVMax= 1.08D-04

Cycle 10 Pass 1 IDiag 1:

RMSU= 8.28D-07 CP: 9.78D-01 6.12D-01 5.14D-01 6.35D-01 6.39D-01
CP: 5.79D-01 7.06D-01 6.73D-01 8.59D-01
E= -1732.75099438636 Delta-E= -0.000000098803 Rises=F Damp=F
DIIS: error= 1.02D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.75099438636 IErMin=10 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 1.53D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.209D-05-0.401D-04-0.161D-03-0.621D-03-0.142D-02-0.119D-02
Coeff-Com: 0.982D-02 0.721D-01 0.445D+00 0.477D+00
Coeff: 0.209D-05-0.401D-04-0.161D-03-0.621D-03-0.142D-02-0.119D-02
Coeff: 0.982D-02 0.721D-01 0.445D+00 0.477D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=4.79D-07 MaxDP=3.75D-05 DE=-9.88D-08 OVMax= 7.06D-05

Cycle 11 Pass 1 IDiag 1:

RMSU= 2.66D-07 CP: 9.78D-01 6.12D-01 5.14D-01 6.35D-01 6.39D-01
CP: 5.78D-01 7.08D-01 6.81D-01 9.33D-01 5.91D-01
E= -1732.75099443258 Delta-E= -0.000000046220 Rises=F Damp=F
DIIS: error= 3.68D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.75099443258 IErMin=11 ErrMin= 3.68D-06
ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 5.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.302D-05-0.416D-05-0.587D-04-0.463D-03-0.126D-02-0.214D-02
Coeff-Com: -0.183D-02 0.181D-01 0.164D+00 0.257D+00 0.567D+00
Coeff: 0.302D-05-0.416D-05-0.587D-04-0.463D-03-0.126D-02-0.214D-02
Coeff: -0.183D-02 0.181D-01 0.164D+00 0.257D+00 0.567D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=1.44D-07 MaxDP=1.26D-05 DE=-4.62D-08 OVMax= 2.58D-05

Cycle 12 Pass 1 IDiag 1:

RMSU= 1.02D-07 CP: 9.78D-01 6.12D-01 5.14D-01 6.35D-01 6.39D-01
CP: 5.79D-01 7.08D-01 6.83D-01 9.45D-01 6.56D-01
CP: 7.06D-01
E= -1732.75099443541 Delta-E= -0.000000002829 Rises=F Damp=F
DIIS: error= 1.46D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.75099443541 IErMin=12 ErrMin= 1.46D-06
ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 3.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.129D-05 0.310D-05-0.107D-04-0.173D-03-0.512D-03-0.108D-02
Coeff-Com: -0.262D-02-0.608D-03 0.247D-01 0.726D-01 0.341D+00 0.567D+00
Coeff: 0.129D-05 0.310D-05-0.107D-04-0.173D-03-0.512D-03-0.108D-02
Coeff: -0.262D-02-0.608D-03 0.247D-01 0.726D-01 0.341D+00 0.567D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=5.84D-08 MaxDP=4.54D-06 DE=-2.83D-09 OVMax= 9.61D-06

Cycle 13 Pass 1 IDiag 1:

RMSU= 3.78D-08 CP: 9.78D-01 6.12D-01 5.14D-01 6.35D-01 6.39D-01
CP: 5.79D-01 7.08D-01 6.84D-01 9.50D-01 6.64D-01
CP: 7.85D-01 6.66D-01
E= -1732.75099443595 Delta-E= -0.000000000541 Rises=F Damp=F
DIIS: error= 3.92D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1732.75099443595 IErMin=13 ErrMin= 3.92D-07
ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 7.14D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.149D-06 0.215D-05 0.673D-06-0.451D-04-0.145D-03-0.379D-03
Coeff-Com: -0.131D-02-0.260D-02-0.622D-02 0.918D-02 0.125D+00 0.325D+00
Coeff-Com: 0.551D+00
Coeff: 0.149D-06 0.215D-05 0.673D-06-0.451D-04-0.145D-03-0.379D-03
Coeff: -0.131D-02-0.260D-02-0.622D-02 0.918D-02 0.125D+00 0.325D+00
Coeff: 0.551D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=2.18D-08 MaxDP=1.16D-06 DE=-5.41D-10 OVMax= 2.46D-06

Cycle 14 Pass 1 IDiag 1:

RMSU= 1.29D-08 CP: 9.78D-01 6.12D-01 5.14D-01 6.35D-01 6.39D-01
CP: 5.79D-01 7.08D-01 6.85D-01 9.52D-01 6.67D-01
CP: 8.06D-01 7.18D-01 6.35D-01
E= -1732.75099443604 Delta-E= -0.000000000091 Rises=F Damp=F
DIIS: error= 9.13D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -1732.75099443604 IErMin=14 ErrMin= 9.13D-08
ErrMax= 9.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-12 BMatP= 8.23D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-08 0.537D-06 0.138D-05-0.411D-06-0.548D-05-0.528D-04
Coeff-Com: -0.286D-03-0.109D-02-0.553D-02-0.399D-02 0.199D-01 0.908D-01
Coeff-Com: 0.270D+00 0.630D+00
Coeff: 0.181D-08 0.537D-06 0.138D-05-0.411D-06-0.548D-05-0.528D-04
Coeff: -0.286D-03-0.109D-02-0.553D-02-0.399D-02 0.199D-01 0.908D-01
Coeff: 0.270D+00 0.630D+00
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=6.79D-09 MaxDP=5.63D-07 DE=-9.09D-11 OVMax= 9.88D-07

Error on total polarization charges = 0.01289

SCF Done: E(RB3LYP) = -1732.75099444 A.U. after 14 cycles
NFock= 14 Conv=0.68D-08 -V/T= 2.0080
KE= 1.719063897635D+03 PE=-9.347550981544D+03 EE= 3.264007760784D+03
Leave Link 502 at Thu Oct 20 14:54:37 2022, MaxMem= 27487764480 cpu:
887.1 elap: 112.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 288
Leave Link 701 at Thu Oct 20 14:54:44 2022, MaxMem= 27487764480 cpu:
46.1 elap: 6.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 14:54:44 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 14:55:06 2022, MaxMem= 27487764480 cpu:
174.1 elap: 22.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.51196736D+01-1.26235570D+00-2.79103957D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000571919 -0.000117002 0.000114437
2 6 -0.000998710 0.000023308 0.001589194
3 6 0.003493218 0.004966641 -0.009876753
4 6 -0.001626300 -0.001291939 0.000409697
5 6 0.001401095 0.001538845 0.002407249
6 6 -0.001918504 -0.000850847 -0.000165028
7 1 0.000041683 0.000204789 0.000366486
8 1 -0.000660594 0.000048020 0.000157703
9 1 -0.000260297 0.000270381 0.000068975
10 1 0.000193018 -0.000211772 -0.000459841
11 1 0.000140443 0.000101656 -0.000041140
12 7 -0.006270613 -0.002216165 0.005359182
13 1 -0.001182433 0.000866012 -0.000223673
14 6 0.003950949 -0.013175235 0.002145712
15 7 0.002135419 -0.003026844 0.001430838
16 1 0.000925565 0.000320573 -0.000190180
17 6 -0.001293379 0.007461776 -0.000589265
18 6 0.001905276 -0.000598417 0.001395321
19 6 -0.001248130 -0.000509544 -0.000779881
20 6 -0.000241835 -0.001345367 -0.002016490
21 1 0.000054611 -0.000012701 -0.000351881
22 16 0.001023328 -0.000046454 0.001100020
23 1 0.000352847 -0.000041903 -0.000091579
24 1 -0.000204158 0.000325457 0.000450616
25 8 -0.000207901 0.011271650 -0.005316579
26 1 -0.001551375 0.007203439 -0.026359244
27 8 0.000181315 0.011605088 -0.000919872
28 6 0.001000352 -0.021504181 0.021121924
29 6 -0.000219331 0.008251604 -0.000054579
30 6 -0.000396957 -0.014795825 -0.007421419
31 6 -0.001051577 0.000820182 0.005907792
32 1 -0.000111637 -0.002631530 -0.000175536
33 6 0.000526541 -0.010497598 0.009910115
34 8 0.000578498 0.006883389 0.010207478
35 6 -0.000873406 0.004803418 -0.013291128
36 1 0.000657702 0.000308742 0.000432877
37 1 -0.000509235 -0.005608834 -0.005928004
38 6 0.000465555 0.011003365 0.006991438
39 6 0.001061061 -0.013609375 0.008120763
40 1 0.001739193 0.001786940 -0.001737390
41 1 0.000074657 -0.000389743 0.001554909
42 1 -0.001847121 0.001818085 -0.001553727
43 1 -0.002849304 0.002679344 0.001448882
44 8 -0.007732068 -0.005374389 -0.006829088
45 6 0.031235662 0.023200439 0.005119009
46 1 0.004337629 0.004064258 0.001946193
47 8 -0.010879331 -0.009201432 0.003046400
48 8 -0.013913338 -0.004770304 -0.008430932
-------------------------------------------------------------------
Cartesian Forces: Max 0.031235662 RMS 0.006539570
Leave Link 716 at Thu Oct 20 14:55:06 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 14:55:19 2022, MaxMem= 27487764480 cpu:
70.0 elap: 12.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.475065 -0.184329 -1.107781
2 6 0 3.177234 -0.659932 -0.919408
3 6 0 2.573617 -0.581933 0.342329
4 6 0 3.277976 -0.021591 1.412177
5 6 0 4.577328 0.451876 1.221231
6 6 0 5.178617 0.373154 -0.036293
7 1 0 4.934611 -0.250169 -2.089478
8 1 0 2.623999 -1.097314 -1.744679
9 1 0 2.806833 0.036676 2.388543
10 1 0 5.117013 0.883968 2.058916
11 1 0 6.188698 0.743742 -0.180348
12 7 0 1.248587 -1.080540 0.525743
13 1 0 1.150240 -2.034322 0.847442
14 6 0 0.119554 -0.315177 0.339346
15 7 0 -1.059699 -0.992082 0.558800
16 1 0 -1.028465 -1.975543 0.790698
17 6 0 -2.336128 -0.384563 0.433614
18 6 0 -3.098794 -0.354281 -0.781849
19 6 0 -2.975339 0.235359 1.477196
20 6 0 -4.296176 0.282478 -0.632687
21 1 0 -2.755636 -0.795397 -1.710181
22 16 0 -4.515461 0.859469 0.992329
23 1 0 -2.625161 0.352842 2.492805
24 1 0 -5.064316 0.448667 -1.374821
25 8 0 0.159328 0.867384 0.006250
26 1 0 0.211623 2.716569 -0.600826
27 8 0 0.230243 3.684137 -0.528659
28 6 0 0.168919 4.363139 -1.711113
29 6 0 0.190643 5.757405 -1.626370
30 6 0 0.084147 3.759233 -2.971764
31 6 0 0.133630 6.547704 -2.772587
32 1 0 0.255527 6.208838 -0.641547
33 6 0 0.022053 4.555781 -4.121385
34 8 0 0.064013 2.385685 -2.971523
35 6 0 0.050240 5.951942 -4.036288
36 1 0 0.157370 7.628164 -2.681336
37 1 0 -0.050017 4.099165 -5.099318
38 6 0 -0.023056 1.720571 -4.227399
39 6 0 -0.034337 6.811761 -5.287406
40 1 0 0.836604 1.949507 -4.866986
41 1 0 -0.023799 0.655972 -3.991000
42 1 0 -0.947893 1.975178 -4.756910
43 1 0 -0.926383 7.452587 -5.205345
44 8 0 -0.171937 5.970960 -6.435500
45 6 0 1.163412 7.758310 -5.554459
46 1 0 -0.209077 6.593315 -7.176129
47 8 0 2.132070 7.789814 -4.762523
48 8 0 1.036934 8.394123 -6.637314
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395008 0.000000
3 C 2.424131 1.400863 0.000000
4 C 2.794583 2.419486 1.398098 0.000000
5 C 2.416508 2.789034 2.419935 1.396047 0.000000
6 C 1.397805 2.419233 2.800280 2.422050 1.396106
7 H 1.085932 2.150661 3.405590 3.880499 3.403133
8 H 2.160006 1.085562 2.150292 3.398618 3.874546
9 H 3.880222 3.400735 2.150363 1.085662 2.160940
10 H 3.403135 3.875149 3.400647 2.149504 1.086131
11 H 2.158237 3.403737 3.885797 3.405022 2.155486
12 N 3.725823 2.446437 1.427570 2.454701 3.729949
13 H 4.277830 3.019836 2.095370 2.982830 4.250392
14 C 4.591489 3.324564 2.468520 3.348550 4.608453
15 N 5.836400 4.499669 3.662795 4.526095 5.856612
16 H 6.091100 4.726859 3.888210 4.769653 6.123939
17 C 6.986297 5.683631 4.914559 5.710298 7.008270
18 C 7.582773 6.284972 5.787214 6.751861 7.974025
19 C 7.897262 6.663288 5.722482 6.258929 7.560104
20 C 8.796492 7.538050 6.992275 7.851223 9.066685
21 H 7.281437 5.986871 5.714832 6.837570 7.995075
22 S 9.291368 8.070990 7.263275 7.854311 9.104798
23 H 7.979096 6.807106 5.703126 6.012901 7.314544
24 H 9.564088 8.328237 7.896123 8.808083 9.985028
25 O 4.579602 3.506750 2.835888 3.534526 4.600821
26 H 5.181616 4.505230 4.165173 4.577359 5.244817
27 O 5.772255 5.263875 4.944631 5.175707 5.692695
28 C 6.291770 5.908299 5.869662 6.216674 6.582605
29 C 7.343664 7.113489 7.052768 7.222270 7.449864
30 C 6.189206 5.771340 6.002198 6.611664 6.979146
31 C 8.181681 8.040386 8.154015 8.399690 8.535582
32 H 7.674272 7.469510 7.242659 7.222965 7.435759
33 C 7.167968 6.885600 7.268515 7.885028 8.132411
34 O 5.434692 4.814468 5.107492 5.944860 6.456687
35 C 8.112279 7.950467 8.260221 8.705582 8.853630
36 H 9.063863 8.995360 9.076700 9.220292 9.287904
37 H 7.399801 7.108854 7.642490 8.393792 8.640855
38 C 5.796012 5.181839 5.738174 6.762895 7.242975
39 C 9.313928 9.231457 9.652049 10.126724 10.201860
40 H 5.650069 5.279309 6.046682 7.019503 7.300843
41 H 5.409143 4.627407 5.201607 6.368291 6.955528
42 H 6.883900 6.219880 6.703886 7.739683 8.281708
43 H 10.212158 10.050965 10.372088 10.831970 10.981879
44 O 9.373729 9.252727 9.819238 10.459379 10.566046
45 C 9.686357 9.818655 10.311180 10.655152 10.533222
46 H 10.232424 10.159885 10.758939 11.387516 11.451751
47 O 9.079302 9.341312 9.815326 10.022877 9.779056
48 O 10.769695 10.920222 11.473726 11.859208 11.720512
6 7 8 9 10
6 C 0.000000
7 H 2.159546 0.000000
8 H 3.406895 2.485049 0.000000
9 H 3.408579 4.966125 4.289859 0.000000
10 H 2.157458 4.304499 4.960638 2.482638 0.000000
11 H 1.085519 2.491059 4.306240 4.305364 2.486458
12 N 4.227795 4.595179 2.654592 2.673262 4.601591
13 H 4.775432 5.111767 3.125546 3.067300 5.071428
14 C 5.119475 5.393346 3.350693 3.397717 5.419361
15 N 6.413626 6.595117 4.345885 4.399588 6.627344
16 H 6.687911 6.843288 4.532098 4.616454 6.895802
17 C 7.567453 7.697253 5.464049 5.518083 7.733052
18 C 8.342694 8.139799 5.850598 6.714214 8.780814
19 C 8.294373 8.690466 6.596141 5.856922 8.139118
20 C 9.493977 9.360201 7.143470 7.722758 9.808906
21 H 8.192666 7.718875 5.388211 6.959379 8.888474
22 S 9.760620 10.001634 7.892534 7.499493 9.691376
23 H 8.203395 8.860648 6.900210 5.442186 7.772491
24 H 10.330296 10.048763 7.850925 8.734279 10.753581
25 O 5.043742 5.333323 3.605606 3.657141 5.365851
26 H 5.520989 5.772714 4.655497 4.780509 5.873287
27 O 5.974231 6.328191 5.483707 5.334122 6.198146
28 C 6.619824 6.643613 5.987077 6.517980 7.127509
29 C 7.509886 7.668810 7.274777 7.462621 7.848620
30 C 6.784993 6.354583 5.616282 7.071304 7.674935
31 C 8.429962 8.350277 8.105851 8.727931 8.958539
32 H 7.658874 8.106115 7.759279 7.333907 7.699401
33 C 7.795671 7.166521 6.661556 8.399790 8.811183
34 O 6.230973 5.607892 4.493323 6.463066 7.286513
35 C 8.568728 8.131011 7.846510 9.157928 9.407873
36 H 9.211099 9.232576 9.115676 9.505473 9.620407
37 H 8.176551 7.267899 6.738498 8.985181 9.395531
38 C 6.814565 5.747432 4.594700 7.390160 8.163208
39 C 9.808401 9.208042 9.064829 10.625170 10.753771
40 H 6.683829 5.417268 4.714520 7.757799 8.211297
41 H 6.541010 5.387272 3.889833 7.006752 7.942381
42 H 7.898407 6.831633 5.592151 8.301401 9.188542
43 H 10.682158 10.168202 9.883432 11.251657 11.508209
44 O 10.045582 9.146977 8.932052 11.043213 11.225221
45 C 10.055474 9.505986 9.750375 11.198918 10.993226
46 H 10.894719 9.958153 9.832229 11.981994 12.093384
47 O 9.307284 8.924165 9.398426 10.569021 10.155423
48 O 11.183155 10.516581 10.795556 12.427613 12.193190
11 12 13 14 15
11 H 0.000000
12 N 5.313311 0.000000
13 H 5.844660 1.011367 0.000000
14 C 6.182710 1.376677 2.067833 0.000000
15 N 7.489906 2.310217 2.460368 1.377316 0.000000
16 H 7.773344 2.460933 2.180236 2.068448 1.010914
17 C 8.621061 3.652815 3.879140 2.458470 1.419163
18 C 9.371498 4.597496 4.850919 3.408280 2.522308
19 C 9.326600 4.525307 4.750626 3.343075 2.453515
20 C 10.504759 5.826163 6.100966 4.560779 3.676809
21 H 9.203828 4.595048 4.830346 3.563410 2.839570
22 S 10.768825 6.099638 6.363583 4.825924 3.944423
23 H 9.218604 4.574914 4.760192 3.552055 2.828404
24 H 11.320078 6.767818 7.051552 5.513105 4.674569
25 O 6.033524 2.291455 3.179530 1.229221 2.291059
26 H 6.308270 4.094202 5.054646 3.175513 4.088408
27 O 6.653603 4.985072 5.953220 4.093922 4.971272
28 C 7.188951 5.983549 6.959649 5.108176 5.944780
29 C 7.950123 7.246263 8.231135 6.383208 7.203742
30 C 7.358718 6.083739 7.020553 5.250288 6.028952
31 C 8.778925 8.385238 9.369594 7.535481 8.328899
32 H 8.079758 7.448743 8.424208 6.598743 7.417810
33 C 8.251722 7.407314 8.330156 6.605593 7.338467
34 O 6.928088 5.064465 5.941451 4.273125 5.013503
35 C 8.926046 8.467820 9.425563 7.643806 8.400374
36 H 9.488263 9.344391 10.334491 8.498389 9.289154
37 H 8.624193 7.756097 8.626949 7.006728 7.678187
38 C 7.477881 5.661772 6.421048 5.001976 5.598286
39 C 10.081124 9.885698 10.830179 9.081700 9.804563
40 H 7.215495 6.199391 6.973088 5.722661 6.456630
41 H 7.288614 5.003540 5.659202 4.440223 4.948722
42 H 8.566930 6.486013 7.203264 5.688321 6.088834
43 H 10.994707 10.506671 11.443341 9.600821 10.225243
44 O 10.339653 10.010018 10.902933 9.246569 9.909203
45 C 10.165566 10.728531 11.699579 10.050263 10.903372
46 H 11.139568 10.969579 11.860082 10.213600 10.866965
47 O 9.332722 10.364820 11.355587 9.786224 10.752933
48 O 11.258837 11.879538 12.836934 11.196753 12.011693
16 17 18 19 20
16 H 0.000000
17 C 2.090146 0.000000
18 C 3.063928 1.435245 0.000000
19 C 3.024845 1.371844 2.337991 0.000000
20 C 4.219315 2.328890 1.364344 2.489666 0.000000
21 H 3.260408 2.222752 1.083577 3.357097 2.167041
22 S 4.498565 2.570849 2.574460 1.731065 1.738299
23 H 3.296663 2.206257 3.383446 1.080688 3.544847
24 H 5.182119 3.377531 2.204454 3.541656 1.080935
25 O 3.179377 2.824413 3.567761 3.519839 4.538928
26 H 5.048769 4.144649 4.519043 4.542169 5.123091
27 O 5.946177 4.905767 5.239791 5.117937 5.663088
28 C 6.918936 5.780639 5.813393 6.090176 6.144255
29 C 8.193102 6.953551 6.991875 7.081564 7.147990
30 C 6.948502 5.884333 5.643389 6.447587 6.061875
31 C 9.310919 8.027189 7.877119 8.220222 7.965890
32 H 8.407380 7.165583 7.371952 7.114071 7.472604
33 C 8.239559 7.121519 6.708271 7.680789 7.005657
34 O 5.862433 5.002990 4.722863 5.801091 5.376325
35 C 9.343898 8.113327 7.763778 8.498939 7.913195
36 H 10.280681 8.951214 8.827802 9.042169 8.831202
37 H 8.517730 7.479536 6.911495 8.169275 7.248983
38 C 6.312954 5.613104 5.063298 6.592741 5.766248
39 C 10.730720 9.477098 9.002394 9.882226 9.080816
40 H 7.133995 6.603823 6.122348 7.597227 6.859570
41 H 5.549672 5.099686 4.557944 6.228136 5.447106
42 H 6.811067 5.868315 5.084669 6.782447 5.575432
43 H 11.173746 9.757365 9.232220 10.047038 9.147413
44 O 10.774900 9.605265 8.974349 10.166953 9.112673
45 C 11.824264 10.696269 10.332393 11.098118 10.484226
46 H 11.728898 10.541504 9.874531 11.088545 9.967330
47 O 11.670023 10.667009 10.465849 11.049412 10.711582
48 O 12.921734 11.766091 11.310406 12.186428 11.414744
21 22 23 24 25
21 H 0.000000
22 S 3.624793 0.000000
23 H 4.358964 2.466035 0.000000
24 H 2.643891 2.464427 4.573531 0.000000
25 O 3.769349 4.777663 3.768432 5.419329 0.000000
26 H 4.729609 5.322808 4.817167 5.794651 1.946988
27 O 5.511596 5.728338 5.327297 6.262317 2.867971
28 C 5.929884 6.444201 6.446882 6.543924 3.894835
29 C 7.185179 7.279751 7.355654 7.473993 5.155457
30 C 5.513675 6.728972 6.986083 6.325879 4.151748
31 C 7.962267 8.254979 8.585546 8.134535 6.323657
32 H 7.698596 7.351709 7.239835 7.875150 5.381452
33 C 6.493425 7.771862 8.271635 7.091061 5.537192
34 O 4.434037 6.246042 6.420513 5.709751 3.343869
35 C 7.668788 8.489164 9.007594 7.970454 6.496673
36 H 8.965775 9.008130 9.351177 8.973191 7.275388
37 H 6.539370 8.218515 8.849104 7.234723 6.046079
38 C 4.487034 6.940372 7.335037 5.930366 4.322612
39 C 8.835772 9.743990 10.438471 9.005442 7.962156
40 H 5.513992 8.010266 8.288527 7.019159 5.037671
41 H 3.843377 6.711931 6.992760 5.682797 4.007024
42 H 4.497397 6.857558 7.616007 5.541994 5.014064
43 H 9.142843 9.734571 10.609135 8.991680 8.467845
44 O 8.647990 10.008306 10.830336 8.946595 8.225106
45 C 10.163824 11.077186 11.573793 10.473054 8.911484
46 H 9.537013 10.869482 11.758794 9.746036 9.192855
47 O 10.339841 11.195431 11.427142 10.823906 8.634405
48 O 11.095382 12.075246 12.705597 11.315889 10.077646
26 27 28 29 30
26 H 0.000000
27 O 0.970435 0.000000
28 C 1.986393 1.364919 0.000000
29 C 3.209184 2.346269 1.397007 0.000000
30 C 2.593211 2.448621 1.400403 2.411248 0.000000
31 C 4.404569 3.639308 2.429052 1.393427 2.796013
32 H 3.492782 2.527349 2.134965 1.085301 3.385239
33 C 3.976553 3.702808 2.422414 2.774423 1.399990
34 O 2.398224 2.771498 2.347332 3.632350 1.373696
35 C 4.721874 4.180767 2.818656 2.421831 2.437691
36 H 5.334345 4.493849 3.406149 2.147976 3.880507
37 H 4.713434 4.598013 3.405518 3.856040 2.158713
38 C 3.768172 4.195287 3.654000 4.806979 2.396718
39 C 6.228574 5.700676 4.339001 3.816473 3.833297
40 H 4.379396 4.711444 4.028766 5.041720 2.726383
41 H 3.974263 4.606748 4.356388 5.626906 3.268138
42 H 4.378033 4.710272 4.028214 5.040019 2.726666
43 H 6.702726 6.116404 4.791037 4.114664 4.432936
44 O 6.691906 6.346817 5.002110 4.827505 4.117619
45 C 7.131868 6.536693 5.223745 4.514398 4.881367
46 H 7.644656 7.269469 5.914639 5.626575 5.078847
47 O 6.837080 6.196704 4.990708 4.211328 4.862755
48 O 8.327962 7.755668 6.424152 5.725212 5.985505
31 32 33 34 35
31 C 0.000000
32 H 2.161255 0.000000
33 C 2.408207 3.859583 0.000000
34 O 4.167353 4.481291 2.456270 0.000000
35 C 1.399581 3.410631 1.399036 3.721842 0.000000
36 H 1.084566 2.486938 3.395819 5.251334 2.158029
37 H 3.382713 4.941235 1.081687 2.734325 2.138427
38 C 5.044030 5.751563 2.837550 1.423791 4.236319
39 C 2.534216 4.693777 2.540125 4.996313 1.520440
40 H 5.101381 6.027759 2.830561 2.092828 4.162681
41 H 6.018457 6.490853 3.902257 2.009714 5.296682
42 H 5.100512 6.025638 2.829170 2.092863 4.162958
43 H 2.803704 4.875662 3.235118 5.625331 2.138322
44 O 3.720610 5.814568 2.719466 4.990893 2.409552
45 C 3.203877 5.230853 3.689525 6.061793 2.609015
46 H 4.417092 6.562350 3.679188 5.954615 3.215152
47 O 3.081630 4.796180 3.914358 6.057157 2.870402
48 O 4.377366 6.429253 4.700293 7.105345 3.701776
36 37 38 39 40
36 H 0.000000
37 H 4.282929 0.000000
38 C 6.109216 2.533512 0.000000
39 C 2.737675 2.719155 5.200381 0.000000
40 H 6.122545 2.336900 1.095673 4.957500 0.000000
41 H 7.096443 3.617269 1.090530 6.290828 1.783502
42 H 6.122570 2.331254 1.095687 4.950611 1.788073
43 H 2.752448 3.467665 5.884589 1.101425 5.788480
44 O 4.116858 2.303012 4.792044 1.429686 4.432772
45 C 3.046949 3.881869 6.294687 1.549798 5.858465
46 H 4.626916 3.249496 5.698531 1.909326 5.290609
47 O 2.873484 4.300677 6.462711 2.434216 5.983170
48 O 4.124328 4.689729 7.174090 2.339603 6.686349
41 42 43 44 45
41 H 0.000000
42 H 1.783500 0.000000
43 H 6.962993 5.495778 0.000000
44 O 5.852061 4.402959 2.068258 0.000000
45 C 7.368655 6.207923 2.140699 2.398752 0.000000
46 H 6.740283 5.265516 2.266465 0.968109 2.422963
47 O 7.492311 6.579985 3.108690 3.378688 1.251580
48 O 8.246643 6.976985 2.606077 2.715478 1.262073
46 47 48
46 H 0.000000
47 O 3.569043 0.000000
48 O 2.255166 2.253742 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=2 Diff= 1.57D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.045898 4.549359 -1.009860
2 6 0 2.655768 3.312184 -1.218436
3 6 0 3.433679 2.730173 -0.209212
4 6 0 3.593334 3.394652 1.010483
5 6 0 2.983391 4.633508 1.215794
6 6 0 2.208872 5.213367 0.209317
7 1 0 1.445611 4.992687 -1.798759
8 1 0 2.537551 2.790302 -2.162951
9 1 0 4.197315 2.940468 1.789962
10 1 0 3.114700 5.142725 2.166129
11 1 0 1.735464 6.176249 0.373921
12 7 0 4.060971 1.468239 -0.437207
13 1 0 5.012811 1.476259 -0.778965
14 6 0 3.455677 0.262150 -0.164793
15 7 0 4.230473 -0.835550 -0.467684
16 1 0 5.137570 -0.697467 -0.892014
17 6 0 3.800021 -2.170527 -0.251883
18 6 0 3.095405 -2.957390 -1.223629
19 6 0 4.023836 -2.848790 0.919365
20 6 0 2.804674 -4.211082 -0.770676
21 1 0 2.831609 -2.589689 -2.208183
22 16 0 3.382517 -4.455199 0.850492
23 1 0 4.528434 -2.491613 1.805759
24 1 0 2.287915 -5.007640 -1.287277
25 8 0 2.324027 0.171878 0.306594
26 1 0 0.501977 0.019075 0.975583
27 8 0 -0.209061 -0.061442 1.631086
28 6 0 -1.464973 -0.217632 1.119917
29 6 0 -2.501023 -0.339137 2.049146
30 6 0 -1.767392 -0.265464 -0.246605
31 6 0 -3.821621 -0.501849 1.635403
32 1 0 -2.248796 -0.300989 3.104041
33 6 0 -3.094489 -0.433949 -0.659402
34 8 0 -0.694985 -0.142759 -1.096269
35 6 0 -4.132408 -0.549218 0.271587
36 1 0 -4.609292 -0.588608 2.375897
37 1 0 -3.337730 -0.478561 -1.712440
38 6 0 -0.946533 -0.186417 -2.496982
39 6 0 -5.569567 -0.748750 -0.182831
40 1 0 -1.602357 0.631276 -2.815999
41 1 0 0.029600 -0.071606 -2.969464
42 1 0 -1.385668 -1.143543 -2.799638
43 1 0 -5.933871 -1.700648 0.234676
44 8 0 -5.612661 -0.822151 -1.609981
45 6 0 -6.585723 0.338332 0.250245
46 1 0 -6.552984 -0.939194 -1.808300
47 8 0 -6.211099 1.314776 0.937753
48 8 0 -7.740121 0.123919 -0.212597
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1655731 0.0763102
0.0582666
Leave Link 202 at Thu Oct 20 14:55:19 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2707.2615722337 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4061
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.11D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 250
GePol: Fraction of low-weight points (<1% of avg) = 6.16%
GePol: Cavity surface area = 522.037 Ang**2
GePol: Cavity volume = 549.232 Ang**3
Leave Link 301 at Thu Oct 20 14:55:19 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.67D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 518 518 518 518 518 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 14:55:25 2022, MaxMem= 27487764480 cpu:
29.6 elap: 5.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 14:55:25 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999978 -0.002745 0.005244 -0.003082 Ang= -0.76 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84487500708
Leave Link 401 at Thu Oct 20 14:55:29 2022, MaxMem= 27487764480 cpu:
26.5 elap: 3.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 590000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 49475163.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124.
Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3656 1202.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124.
Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2963 44.
E= -1732.28343618001
DIIS: error= 1.78D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.28343618001 IErMin= 1 ErrMin= 1.78D-02
ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-01 BMatP= 2.60D-01
IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.49D-03 MaxDP=1.04D-01 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
RMSU= 2.49D-03 CP: 9.94D-01
E= -1731.99343698978 Delta-E= 0.289999190232 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 3.45D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1732.28343618001 IErMin= 1 ErrMin= 1.78D-02
ErrMax= 3.45D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.62D-01 BMatP= 2.60D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.774D+00 0.226D+00
Coeff: 0.774D+00 0.226D+00
Gap= 0.270 Goal= None Shift= 0.000
RMSDP=1.66D-03 MaxDP=7.37D-02 DE= 2.90D-01 OVMax= 2.02D-01

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.48D-03 CP: 9.91D-01 2.92D-01
E= -1732.69870895164 Delta-E= -0.705271961860 Rises=F Damp=F
DIIS: error= 9.82D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.69870895164 IErMin= 3 ErrMin= 9.82D-03
ErrMax= 9.82D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.99D-02 BMatP= 2.60D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.142D-01 0.228D+00 0.757D+00
Coeff: 0.142D-01 0.228D+00 0.757D+00
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=6.64D-04 MaxDP=5.22D-02 DE=-7.05D-01 OVMax= 5.37D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 4.24D-04 CP: 9.88D-01 4.51D-01 7.84D-01
E= -1732.76288530263 Delta-E= -0.064176350989 Rises=F Damp=F
DIIS: error= 6.47D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.76288530263 IErMin= 4 ErrMin= 6.47D-03
ErrMax= 6.47D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-02 BMatP= 8.99D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-01 0.986D-01 0.412D+00 0.512D+00
Coeff: -0.221D-01 0.986D-01 0.412D+00 0.512D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.53D-04 MaxDP=2.51D-02 DE=-6.42D-02 OVMax= 3.53D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.48D-04 CP: 9.89D-01 4.51D-01 8.20D-01 5.34D-01
E= -1732.77382552842 Delta-E= -0.010940225797 Rises=F Damp=F
DIIS: error= 1.86D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.77382552842 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-03 BMatP= 1.46D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.846D-02 0.198D-01 0.112D+00 0.264D+00 0.612D+00
Coeff: -0.846D-02 0.198D-01 0.112D+00 0.264D+00 0.612D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.60D-05 MaxDP=8.12D-03 DE=-1.09D-02 OVMax= 1.32D-02

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.45D-05 CP: 9.89D-01 4.50D-01 8.23D-01 6.00D-01 5.93D-01
E= -1732.77467199307 Delta-E= -0.000846464650 Rises=F Damp=F
DIIS: error= 5.38D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.77467199307 IErMin= 6 ErrMin= 5.38D-04
ErrMax= 5.38D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-04 BMatP= 1.24D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.249D-02 0.241D-02 0.253D-01 0.107D+00 0.368D+00 0.500D+00
Coeff: -0.249D-02 0.241D-02 0.253D-01 0.107D+00 0.368D+00 0.500D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=3.04D-05 MaxDP=2.32D-03 DE=-8.46D-04 OVMax= 4.04D-03

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.43D-05 CP: 9.89D-01 4.49D-01 8.24D-01 6.08D-01 6.75D-01
CP: 5.67D-01
E= -1732.77485822060 Delta-E= -0.000186227533 Rises=F Damp=F
DIIS: error= 8.77D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.77485822060 IErMin= 7 ErrMin= 8.77D-05
ErrMax= 8.77D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.93D-06 BMatP= 2.20D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.719D-03-0.475D-04 0.505D-02 0.358D-01 0.141D+00 0.241D+00
Coeff-Com: 0.578D+00
Coeff: -0.719D-03-0.475D-04 0.505D-02 0.358D-01 0.141D+00 0.241D+00
Coeff: 0.578D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=6.26D-06 MaxDP=4.43D-04 DE=-1.86D-04 OVMax= 5.84D-04

Cycle 8 Pass 1 IDiag 1:

RMSU= 4.24D-06 CP: 9.89D-01 4.49D-01 8.24D-01 6.11D-01 6.82D-01
CP: 5.90D-01 7.12D-01
E= -1732.77486422389 Delta-E= -0.000006003287 Rises=F Damp=F
DIIS: error= 3.27D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.77486422389 IErMin= 8 ErrMin= 3.27D-05
ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.41D-07 BMatP= 7.93D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-03-0.252D-03 0.652D-04 0.826D-02 0.383D-01 0.782D-01
Coeff-Com: 0.305D+00 0.571D+00
Coeff: -0.161D-03-0.252D-03 0.652D-04 0.826D-02 0.383D-01 0.782D-01
Coeff: 0.305D+00 0.571D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=1.45D-04 DE=-6.00D-06 OVMax= 2.56D-04

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.09D-06 CP: 9.89D-01 4.49D-01 8.24D-01 6.11D-01 6.83D-01
CP: 5.97D-01 7.50D-01 6.65D-01
E= -1732.77486506748 Delta-E= -0.000000843587 Rises=F Damp=F
DIIS: error= 7.09D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.77486506748 IErMin= 9 ErrMin= 7.09D-06
ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-08 BMatP= 9.41D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.623D-05-0.897D-04-0.481D-03-0.242D-03 0.115D-02 0.568D-02
Coeff-Com: 0.510D-01 0.195D+00 0.748D+00
Coeff: 0.623D-05-0.897D-04-0.481D-03-0.242D-03 0.115D-02 0.568D-02
Coeff: 0.510D-01 0.195D+00 0.748D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.02D-07 MaxDP=3.54D-05 DE=-8.44D-07 OVMax= 5.67D-05

Cycle 10 Pass 1 IDiag 1:

RMSU= 4.17D-07 CP: 9.89D-01 4.49D-01 8.24D-01 6.11D-01 6.83D-01
CP: 5.99D-01 7.57D-01 7.10D-01 8.76D-01
E= -1732.77486509244 Delta-E= -0.000000024957 Rises=F Damp=F
DIIS: error= 3.35D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.77486509244 IErMin=10 ErrMin= 3.35D-06
ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-08 BMatP= 3.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.179D-04-0.243D-04-0.283D-03-0.939D-03-0.310D-02-0.459D-02
Coeff-Com: -0.128D-02 0.567D-01 0.435D+00 0.518D+00
Coeff: 0.179D-04-0.243D-04-0.283D-03-0.939D-03-0.310D-02-0.459D-02
Coeff: -0.128D-02 0.567D-01 0.435D+00 0.518D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.35D-07 MaxDP=1.63D-05 DE=-2.50D-08 OVMax= 3.56D-05

Cycle 11 Pass 1 IDiag 1:

RMSU= 1.31D-07 CP: 9.89D-01 4.49D-01 8.24D-01 6.11D-01 6.83D-01
CP: 5.98D-01 7.60D-01 7.18D-01 9.46D-01 6.08D-01
E= -1732.77486510287 Delta-E= -0.000000010433 Rises=F Damp=F
DIIS: error= 7.07D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.77486510287 IErMin=11 ErrMin= 7.07D-07
ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-10 BMatP= 1.15D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.841D-05-0.344D-05-0.954D-04-0.436D-03-0.164D-02-0.283D-02
Coeff-Com: -0.544D-02 0.108D-01 0.145D+00 0.257D+00 0.597D+00
Coeff: 0.841D-05-0.344D-05-0.954D-04-0.436D-03-0.164D-02-0.283D-02
Coeff: -0.544D-02 0.108D-01 0.145D+00 0.257D+00 0.597D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=6.65D-08 MaxDP=3.79D-06 DE=-1.04D-08 OVMax= 8.55D-06

Cycle 12 Pass 1 IDiag 1:

RMSU= 4.35D-08 CP: 9.89D-01 4.49D-01 8.24D-01 6.11D-01 6.83D-01
CP: 5.99D-01 7.60D-01 7.20D-01 9.59D-01 6.68D-01
CP: 7.00D-01
E= -1732.77486510348 Delta-E= -0.000000000613 Rises=F Damp=F
DIIS: error= 2.62D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.77486510348 IErMin=12 ErrMin= 2.62D-07
ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.46D-11 BMatP= 6.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.215D-05 0.961D-06-0.166D-04-0.116D-03-0.488D-03-0.926D-03
Coeff-Com: -0.265D-02-0.872D-03 0.224D-01 0.678D-01 0.300D+00 0.615D+00
Coeff: 0.215D-05 0.961D-06-0.166D-04-0.116D-03-0.488D-03-0.926D-03
Coeff: -0.265D-02-0.872D-03 0.224D-01 0.678D-01 0.300D+00 0.615D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.16D-08 MaxDP=1.38D-06 DE=-6.13D-10 OVMax= 2.31D-06

Cycle 13 Pass 1 IDiag 1:

RMSU= 1.31D-08 CP: 9.89D-01 4.49D-01 8.24D-01 6.11D-01 6.83D-01
CP: 5.99D-01 7.60D-01 7.21D-01 9.62D-01 6.71D-01
CP: 7.72D-01 7.29D-01
E= -1732.77486510358 Delta-E= -0.000000000100 Rises=F Damp=F
DIIS: error= 1.10D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1732.77486510358 IErMin=13 ErrMin= 1.10D-07
ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-11 BMatP= 7.46D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.421D-06 0.811D-06-0.597D-06-0.240D-04-0.118D-03-0.250D-03
Coeff-Com: -0.937D-03-0.139D-02-0.893D-03 0.136D-01 0.110D+00 0.337D+00
Coeff-Com: 0.543D+00
Coeff: 0.421D-06 0.811D-06-0.597D-06-0.240D-04-0.118D-03-0.250D-03
Coeff: -0.937D-03-0.139D-02-0.893D-03 0.136D-01 0.110D+00 0.337D+00
Coeff: 0.543D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=7.26D-09 MaxDP=6.14D-07 DE=-9.96D-11 OVMax= 1.11D-06

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.77486510 A.U. after 13 cycles
NFock= 13 Conv=0.73D-08 -V/T= 2.0078
KE= 1.719339919830D+03 PE=-9.499027861019D+03 EE= 3.339651503852D+03
Leave Link 502 at Thu Oct 20 14:57:22 2022, MaxMem= 27487764480 cpu:
893.9 elap: 112.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 285
Leave Link 701 at Thu Oct 20 14:57:26 2022, MaxMem= 27487764480 cpu:
27.5 elap: 3.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 14:57:26 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 14:57:50 2022, MaxMem= 27487764480 cpu:
192.7 elap: 24.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.45950721D+01-9.54662115D-01-2.48395570D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000564292 0.000291803 0.000356006
2 6 -0.000910101 -0.000640723 0.000747565
3 6 0.001961063 0.003912017 -0.003645190
4 6 -0.000448955 -0.000910057 0.000509275
5 6 0.000343025 0.000362446 0.001185903
6 6 -0.000759976 -0.000448450 -0.000517173
7 1 0.000118071 0.000086172 0.000165779
8 1 -0.000190438 0.000072760 0.000075311
9 1 -0.000215376 0.000068387 -0.000139005
10 1 0.000146942 -0.000038232 -0.000297080
11 1 0.000149282 0.000022486 -0.000115052
12 7 -0.002876709 -0.002631494 0.001461194
13 1 -0.000200912 0.000476586 -0.000022622
14 6 0.001592341 -0.005299619 0.000933251
15 7 0.000464760 -0.002300522 0.000713261
16 1 0.000050615 0.000094654 -0.000151143
17 6 -0.000234502 0.003659089 0.000273072
18 6 0.000594266 -0.000712786 0.000611208
19 6 -0.000571052 -0.000620691 -0.000529373
20 6 -0.000091696 -0.000432857 -0.001231292
21 1 0.000078969 0.000131304 -0.000041600
22 16 0.000251428 0.000055919 0.000533791
23 1 0.000143035 0.000023657 -0.000060891
24 1 -0.000190314 0.000195367 0.000322898
25 8 0.000385998 0.007494931 -0.001705923
26 1 -0.000827926 -0.004868547 -0.007552751
27 8 0.000470311 0.001321359 0.004627225
28 6 0.000589565 0.002872656 0.009672238
29 6 -0.000164905 0.001681778 -0.002938839
30 6 -0.000249900 -0.002336242 -0.005124612
31 6 -0.000887972 -0.001430960 -0.000487870
32 1 -0.000025377 -0.000332454 0.000626668
33 6 0.000509859 -0.001561407 0.001307064
34 8 0.000024988 0.000439662 0.000761708
35 6 -0.000107269 0.002912340 -0.005318867
36 1 0.000366029 0.000372643 -0.000400576
37 1 -0.000014297 0.000063800 0.000076910
38 6 0.000156632 -0.001602221 0.002790161
39 6 -0.002905693 -0.006949540 0.008159753
40 1 0.000155465 0.000396799 -0.000348814
41 1 -0.000069890 -0.000493755 -0.001025400
42 1 -0.000186517 0.000381555 -0.000320797
43 1 -0.001450549 0.001334306 0.001589407
44 8 -0.006850382 -0.004573123 -0.001729239
45 6 0.007902072 0.002339545 -0.002279653
46 1 0.004791093 0.003179319 -0.000230310
47 8 0.001044085 0.001835816 0.004788002
48 8 -0.002423475 0.002104526 -0.006073578
-------------------------------------------------------------------
Cartesian Forces: Max 0.009672238 RMS 0.002445716
Leave Link 716 at Thu Oct 20 14:57:50 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 14:58:04 2022, MaxMem= 27487764480 cpu:
67.9 elap: 13.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.459531 -0.043444 -1.190154
2 6 0 3.159532 -0.529489 -1.043723
3 6 0 2.560278 -0.555106 0.219757
4 6 0 3.266904 -0.096726 1.335399
5 6 0 4.568373 0.386793 1.187622
6 6 0 5.165284 0.415077 -0.074644
7 1 0 4.920358 -0.024655 -2.173031
8 1 0 2.601934 -0.892232 -1.901525
9 1 0 2.793862 -0.123658 2.312407
10 1 0 5.112938 0.741320 2.057502
11 1 0 6.177054 0.792288 -0.188621
12 7 0 1.234722 -1.071311 0.375348
13 1 0 1.128781 -2.045023 0.624858
14 6 0 0.121884 -0.276265 0.253650
15 7 0 -1.074209 -0.936107 0.421535
16 1 0 -1.075293 -1.933875 0.582768
17 6 0 -2.326354 -0.271912 0.318943
18 6 0 -3.062511 -0.144218 -0.905557
19 6 0 -2.969886 0.294856 1.388386
20 6 0 -4.244040 0.518086 -0.740419
21 1 0 -2.712011 -0.535871 -1.853353
22 16 0 -4.478568 0.997724 0.915221
23 1 0 -2.637622 0.333744 2.415941
24 1 0 -4.993037 0.755864 -1.482445
25 8 0 0.185214 0.927598 -0.005654
26 1 0 0.229535 2.757523 -0.576948
27 8 0 0.240574 3.714173 -0.401610
28 6 0 0.173005 4.387002 -1.576348
29 6 0 0.160825 5.784617 -1.562607
30 6 0 0.112879 3.717406 -2.808895
31 6 0 0.092425 6.508829 -2.752729
32 1 0 0.208145 6.284737 -0.600354
33 6 0 0.040498 4.447966 -3.999161
34 8 0 0.128503 2.348776 -2.710015
35 6 0 0.031980 5.849515 -3.987252
36 1 0 0.093858 7.592958 -2.721598
37 1 0 -0.012265 3.939764 -4.951937
38 6 0 0.069946 1.582108 -3.906927
39 6 0 -0.062493 6.645649 -5.268092
40 1 0 0.927780 1.788016 -4.559717
41 1 0 0.095679 0.535536 -3.597237
42 1 0 -0.856970 1.772716 -4.462720
43 1 0 -0.962486 7.286269 -5.211430
44 8 0 -0.204879 5.756743 -6.383975
45 6 0 1.121521 7.618026 -5.613248
46 1 0 -0.125228 6.368572 -7.133382
47 8 0 1.927359 7.947064 -4.717953
48 8 0 0.891145 8.220876 -6.699872
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395594 0.000000
3 C 2.420085 1.398622 0.000000
4 C 2.793495 2.420544 1.397887 0.000000
5 C 2.418836 2.793441 2.419997 1.396228 0.000000
6 C 1.397386 2.419579 2.795350 2.419506 1.396574
7 H 1.085708 2.151907 3.402468 3.879199 3.403993
8 H 2.162674 1.085506 2.148308 3.398925 3.878869
9 H 3.879281 3.400297 2.149393 1.085835 2.162081
10 H 3.404418 3.879220 3.402073 2.152114 1.085786
11 H 2.156710 3.403488 3.881148 3.403227 2.155533
12 N 3.729169 2.451984 1.431005 2.449750 3.728148
13 H 4.288879 3.033966 2.105503 2.978640 4.249850
14 C 4.577550 3.312794 2.454520 3.330700 4.591647
15 N 5.832382 4.498542 3.659969 4.514972 5.845998
16 H 6.111568 4.748843 3.905145 4.774541 6.132073
17 C 6.955416 5.658458 4.895836 5.687566 6.980384
18 C 7.528099 6.235490 5.748992 6.714583 7.930559
19 C 7.871440 6.645635 5.715841 6.249296 7.541493
20 C 8.733255 7.483467 6.955029 7.816732 9.021819
21 H 7.218957 5.927103 5.665261 6.790317 7.943729
22 S 9.241550 8.031837 7.241567 7.833690 9.071636
23 H 7.969679 6.805986 5.712394 6.017998 7.310127
24 H 9.490804 8.264925 7.852942 8.768909 9.934084
25 O 4.540457 3.470916 2.808940 3.513470 4.574763
26 H 5.110216 4.428003 4.128027 4.585784 5.249723
27 O 5.704479 5.190500 4.898353 5.167090 5.685680
28 C 6.176755 5.777103 5.774902 6.176916 6.554423
29 C 7.251475 7.009238 7.009014 7.255092 7.491779
30 C 5.971407 5.516706 5.780731 6.455281 6.849567
31 C 8.027798 7.865479 8.051406 8.391869 8.546333
32 H 7.646438 7.439149 7.279324 7.336635 7.549450
33 C 6.898633 6.575565 7.012795 7.715015 7.993592
34 O 5.175954 4.499786 4.788489 5.674100 6.225223
35 C 7.883777 7.690100 8.069100 8.611221 8.786326
36 H 8.928553 8.842385 9.006983 9.255198 9.339813
37 H 7.072052 6.731170 7.319033 8.159460 8.443935
38 C 5.412184 4.711934 5.272471 6.365611 6.900656
39 C 9.045565 8.928009 9.425830 10.007527 10.114072
40 H 5.213585 4.765896 5.567642 6.616354 6.946168
41 H 5.017218 4.128184 4.672600 5.898078 6.551488
42 H 6.501793 5.755170 6.246754 7.356585 7.954967
43 H 9.964619 9.769693 10.168324 10.735796 10.915175
44 O 9.076049 8.908101 9.544359 10.291020 10.437882
45 C 9.455379 9.561174 10.143670 10.602064 10.508252
46 H 9.871977 9.770202 10.450737 11.181542 11.271676
47 O 9.094255 9.320417 9.852333 10.155787 9.950300
48 O 10.554116 10.663325 11.299785 11.806452 11.709288
6 7 8 9 10
6 C 0.000000
7 H 2.157911 0.000000
8 H 3.408418 2.490280 0.000000
9 H 3.407623 4.964971 4.287746 0.000000
10 H 2.157597 4.303628 4.964628 2.488228 0.000000
11 H 1.085798 2.486877 4.307334 4.305820 2.485963
12 N 4.226246 4.601482 2.661858 2.661045 4.599547
13 H 4.778572 5.126999 3.143520 3.051550 5.068499
14 C 5.101138 5.383070 3.342880 3.376571 5.403701
15 N 6.403371 6.595252 4.348857 4.381489 6.615961
16 H 6.700341 6.869307 4.558369 4.608567 6.901138
17 C 7.533359 7.667197 5.440891 5.496589 7.706640
18 C 8.288536 8.083748 5.799777 6.682276 8.740816
19 C 8.266553 8.662663 6.578592 5.852330 8.122752
20 C 9.433411 9.291563 7.085515 7.698289 9.768891
21 H 8.131413 7.656147 5.326098 6.916510 8.840578
22 S 9.712012 9.945972 7.851082 7.489850 9.662687
23 H 8.191152 8.849304 6.899020 5.451693 7.769542
24 H 10.261068 9.968024 7.783021 8.706908 10.708042
25 O 5.006848 5.293949 3.570244 3.644665 5.345444
26 H 5.486436 5.682589 4.550109 4.819269 5.903645
27 O 5.936640 6.246370 5.389316 5.349216 6.214903
28 C 6.553941 6.508157 5.820288 6.506717 7.134339
29 C 7.489366 7.534813 7.117176 7.540314 7.941251
30 C 6.626333 6.125291 5.316716 6.940402 7.585480
31 C 8.368981 8.144409 7.861163 8.771730 9.033717
32 H 7.700811 8.030360 7.676728 7.499176 7.864519
33 C 7.611140 6.866741 6.283212 8.265389 8.726514
34 O 6.004459 5.374328 4.156399 6.200145 7.082212
35 C 8.437560 7.854522 7.510398 9.110022 9.404725
36 H 9.178654 9.034603 8.886024 9.600906 9.745558
37 H 7.938413 6.911563 6.283887 8.783874 9.253647
38 C 6.481575 5.395793 4.068778 7.000676 7.855769
39 C 9.649951 8.882632 8.674825 10.556810 10.738273
40 H 6.321177 4.992267 4.129468 7.373117 7.899285
41 H 6.174468 5.061591 3.345934 6.529825 7.562494
42 H 7.574030 6.469215 5.062182 7.926359 8.900387
43 H 10.542742 9.863536 9.515694 11.208269 11.514535
44 O 9.857976 8.799128 8.495847 10.917812 11.166565
45 C 9.945381 9.202001 9.401755 11.204749 11.048118
46 H 10.642340 9.536057 9.355694 11.827640 11.982350
47 O 9.422064 8.887236 9.301638 10.738405 10.391220
48 O 11.094701 10.233066 10.440291 12.428707 12.266169
11 12 13 14 15
11 H 0.000000
12 N 5.312034 0.000000
13 H 5.847831 1.010739 0.000000
14 C 6.164616 1.373068 2.068850 0.000000
15 N 7.479335 2.313347 2.474712 1.376305 0.000000
16 H 7.786112 2.474512 2.207276 2.071044 1.010711
17 C 8.584759 3.650134 3.895570 2.449112 1.421108
18 C 9.314537 4.578911 4.849964 3.391396 2.518254
19 C 9.295208 4.535569 4.780908 3.342581 2.458386
20 C 10.439294 5.812740 6.107431 4.547577 3.675955
21 H 9.140613 4.564045 4.813601 3.540878 2.831554
22 S 10.714613 6.100332 6.386312 4.819219 3.946275
23 H 9.202854 4.597091 4.801281 3.558439 2.834508
24 H 11.244831 6.750921 7.054243 5.499248 4.673876
25 O 5.996159 2.289599 3.181876 1.233100 2.289549
26 H 6.275821 4.071515 5.031642 3.147277 4.042230
27 O 6.620012 4.949024 5.916999 4.045620 4.902176
28 C 7.134168 5.893177 6.865111 5.009747 5.820874
29 C 7.937644 7.205044 8.186892 6.327289 7.115495
30 C 7.224705 5.859159 6.784416 5.032760 5.787922
31 C 8.733625 8.279385 9.254755 7.421366 8.177045
32 H 8.121846 7.491147 8.469569 6.616911 7.404680
33 C 8.095772 7.143173 8.045173 6.356995 7.055025
34 O 6.735358 4.737107 5.606015 3.959065 4.695060
35 C 8.818564 8.269020 9.208597 7.451074 8.167357
36 H 9.469444 9.271580 10.254779 8.412940 9.164531
37 H 8.420419 7.419286 8.259558 6.700077 7.333215
38 C 7.193496 5.170610 5.900363 4.557044 5.136738
39 C 9.949613 9.647935 10.567581 8.856440 9.533019
40 H 6.903103 5.711815 6.450768 5.298984 6.020107
41 H 6.976224 4.434051 5.054965 3.935612 4.436767
42 H 8.288948 5.989204 6.663467 5.234561 5.589353
43 H 10.879955 10.290236 11.203065 9.393342 9.967460
44 O 10.186132 9.715102 10.572130 8.975635 9.584620
45 C 10.078476 10.553704 11.501675 9.886333 10.696403
46 H 10.910701 10.657502 11.513097 9.938972 10.551573
47 O 9.474470 10.380392 11.358924 9.777511 10.692731
48 O 11.203622 11.684242 12.613359 11.006573 11.765518
16 17 18 19 20
16 H 0.000000
17 C 2.096873 0.000000
18 C 3.060558 1.434445 0.000000
19 C 3.034097 1.370791 2.337421 0.000000
20 C 4.219466 2.328919 1.364525 2.491006 0.000000
21 H 3.250838 2.221998 1.083771 3.356408 2.167155
22 S 4.504118 2.568958 2.573806 1.730326 1.739598
23 H 3.308094 2.204792 3.382502 1.080639 3.546430
24 H 5.181555 3.378242 2.206780 3.542222 1.080804
25 O 3.181689 2.802171 3.536430 3.506903 4.508423
26 H 5.005670 4.063578 4.400642 4.490385 5.005464
27 O 5.882257 4.795539 5.104068 5.020246 5.517384
28 C 6.795110 5.616441 5.608073 5.950888 5.931069
29 C 8.105907 6.812330 6.780317 6.974753 6.914852
30 C 6.697172 5.625646 5.349574 6.231730 5.787658
31 C 9.152505 7.827139 7.591357 8.070938 7.664419
32 H 8.401938 7.089319 7.219543 7.066374 7.286689
33 C 7.935172 6.820943 6.347221 7.438844 6.664880
34 O 5.534677 4.697757 4.433245 5.533127 5.133212
35 C 9.093530 7.847097 7.416034 8.292341 7.566399
36 H 10.151172 8.772599 8.551290 8.918564 8.532071
37 H 8.140185 7.132699 6.508156 7.888762 6.881328
38 C 5.816448 5.199771 4.669123 6.240026 5.456133
39 C 10.433914 9.175657 8.610117 9.648534 8.690926
40 H 6.656570 6.215627 5.745332 7.266447 6.553433
41 H 4.994158 4.674900 4.204923 5.857649 5.195660
42 H 6.264458 5.404063 4.603527 6.394054 5.186701
43 H 10.890202 9.464210 8.840972 9.821766 8.750248
44 O 10.413392 9.261449 8.544031 9.893789 8.695290
45 C 11.595491 10.456092 9.996045 10.926633 10.146075
46 H 11.374191 10.221455 9.477863 10.844475 9.594935
47 O 11.608037 10.536412 10.242169 10.946537 10.444935
48 O 12.650008 11.477958 10.916973 11.964501 11.009913
21 22 23 24 25
21 H 0.000000
22 S 3.624588 0.000000
23 H 4.357595 2.466193 0.000000
24 H 2.647495 2.464138 4.574229 0.000000
25 O 3.734923 4.754344 3.766323 5.387457 0.000000
26 H 4.596558 5.243061 4.801321 5.665846 1.917542
27 O 5.374773 5.602092 5.258318 6.108230 2.815110
28 C 5.712681 6.271543 6.345620 6.315217 3.799303
29 C 6.948833 7.111816 7.305626 7.201185 5.100523
30 C 5.194557 6.507464 6.805391 6.049841 3.955556
31 C 7.635543 8.044880 8.502939 7.782811 6.221348
32 H 7.524494 7.225977 7.253327 7.641912 5.390096
33 C 6.084359 7.515136 8.077914 6.730672 5.325602
34 O 4.138064 6.016043 6.163378 5.502224 3.055575
35 C 7.270224 8.241307 8.862922 7.580905 6.332604
36 H 8.643182 8.810824 9.303305 8.611495 7.198036
37 H 6.076278 7.938954 8.612868 6.854391 5.794640
38 C 4.054908 6.654591 6.990565 5.674027 3.957474
39 C 8.381803 9.467530 10.272089 8.563350 7.775006
40 H 5.096365 7.734863 7.967861 6.752111 4.693742
41 H 3.474503 6.442021 6.608326 5.515063 3.614028
42 H 3.947093 6.529842 7.249645 5.198372 4.654655
43 H 8.690419 9.457509 10.455643 8.532108 8.297592
44 O 8.149186 9.705201 10.619118 8.482938 8.009731
45 C 9.763135 10.854044 11.474310 10.076736 8.779727
46 H 9.068709 10.610258 11.572418 9.334406 8.972463
47 O 10.084139 11.002812 11.388334 10.491604 8.632134
48 O 10.637297 11.789715 12.560140 10.843042 9.924858
26 27 28 29 30
26 H 0.000000
27 O 0.972648 0.000000
28 C 1.912380 1.355460 0.000000
29 C 3.184265 2.375082 1.397735 0.000000
30 C 2.432401 2.410672 1.403976 2.414311 0.000000
31 C 4.338792 3.655107 2.427450 1.394831 2.792063
32 H 3.527356 2.578440 2.134290 1.085490 3.387908
33 C 3.821633 3.677072 2.427200 2.781710 1.398460
34 O 2.174225 2.684325 2.332712 3.622512 1.372286
35 C 4.607561 4.178519 2.823348 2.428933 2.437408
36 H 5.291442 4.522040 3.405292 2.148917 3.876582
37 H 4.538357 4.562926 3.410124 3.862771 2.158178
38 C 3.534944 4.106344 3.648240 4.813022 2.401461
39 C 6.099970 5.689292 4.334273 3.810757 3.827925
40 H 4.158117 4.633809 4.028015 5.054078 2.729832
41 H 3.751971 4.509629 4.350145 5.629992 3.278120
42 H 4.153259 4.633193 4.028212 5.053901 2.730854
43 H 6.588542 6.110777 4.786326 4.102523 4.434565
44 O 6.550236 6.337129 5.013209 4.835298 4.128081
45 C 7.055809 6.570944 5.256972 4.548848 4.908827
46 H 7.493488 7.245440 5.907300 5.608598 5.078047
47 O 6.852873 6.276419 5.061767 4.213435 4.982655
48 O 8.232628 7.771855 6.439318 5.732384 6.002220
31 32 33 34 35
31 C 0.000000
32 H 2.167101 0.000000
33 C 2.409034 3.867004 0.000000
34 O 4.160428 4.466408 2.465003 0.000000
35 C 1.400855 3.419288 1.401625 3.727710 0.000000
36 H 1.084577 2.494830 3.394995 5.244309 2.155297
37 H 3.383425 4.948106 1.081127 2.752684 2.140029
38 C 5.060164 5.750412 2.867493 1.422606 4.268332
39 C 2.523840 4.689486 2.539804 5.004333 1.511061
40 H 5.123387 6.034478 2.859515 2.091577 4.198327
41 H 6.032696 6.484386 3.933408 2.018930 5.328652
42 H 5.124079 6.034126 2.859598 2.091645 4.199594
43 H 2.786119 4.861632 3.245233 5.641469 2.133503
44 O 3.720210 5.822339 2.731381 5.022286 2.410184
45 C 3.236035 5.266974 3.717952 6.097527 2.637915
46 H 4.388299 6.542066 3.679610 5.982417 3.192533
47 O 3.049199 4.761686 4.039875 6.213576 2.919949
48 O 4.375957 6.435778 4.717233 7.140178 3.704029
36 37 38 39 40
36 H 0.000000
37 H 4.281530 0.000000
38 C 6.126655 2.580183 0.000000
39 C 2.721483 2.724755 5.244975 0.000000
40 H 6.145849 2.380659 1.097458 5.007897 0.000000
41 H 7.111536 3.665464 1.091733 6.336423 1.785347
42 H 6.149049 2.376753 1.097457 5.002529 1.787449
43 H 2.721982 3.488460 5.941810 1.106161 5.850523
44 O 4.107789 2.321475 4.861982 1.433744 4.512386
45 C 3.068935 3.905434 6.360004 1.570521 5.927603
46 H 4.583771 3.266585 5.775669 1.886800 5.358551
47 O 2.733597 4.458178 6.679852 2.440460 6.241640
48 O 4.105681 4.711619 7.249011 2.332544 6.779624
41 42 43 44 45
41 H 0.000000
42 H 1.785277 0.000000
43 H 7.021234 5.565157 0.000000
44 O 5.925980 4.470896 2.070816 0.000000
45 C 7.434938 6.277403 2.148163 2.411997 0.000000
46 H 6.824766 5.365610 2.288464 0.970717 2.329447
47 O 7.716333 6.777921 3.005225 3.481318 1.248677
48 O 8.326077 7.045532 2.554388 2.715329 1.263825
46 47 48
46 H 0.000000
47 O 3.541052 0.000000
48 O 2.156844 2.253157 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=2 Diff= 3.13D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.976505 4.504507 -0.927500
2 6 0 2.547268 3.258591 -1.191327
3 6 0 3.395011 2.664094 -0.251088
4 6 0 3.672269 3.321567 0.950971
5 6 0 3.102536 4.569195 1.212275
6 6 0 2.253638 5.161097 0.274488
7 1 0 1.318337 4.961771 -1.659952
8 1 0 2.343242 2.739870 -2.122791
9 1 0 4.334116 2.852952 1.673049
10 1 0 3.321461 5.075749 2.147372
11 1 0 1.810252 6.130879 0.479152
12 7 0 3.996991 1.395710 -0.527849
13 1 0 4.920877 1.386005 -0.937647
14 6 0 3.385743 0.210076 -0.202326
15 7 0 4.097673 -0.915340 -0.549903
16 1 0 4.977687 -0.818282 -1.037440
17 6 0 3.611291 -2.226733 -0.298452
18 6 0 2.810694 -2.971229 -1.227108
19 6 0 3.879207 -2.923505 0.851243
20 6 0 2.485962 -4.212307 -0.762130
21 1 0 2.503665 -2.583370 -2.191399
22 16 0 3.153115 -4.493797 0.819601
23 1 0 4.458828 -2.597233 1.702927
24 1 0 1.898722 -4.980676 -1.244722
25 8 0 2.279116 0.154727 0.338828
26 1 0 0.491420 0.018995 1.019038
27 8 0 -0.149015 -0.064288 1.746329
28 6 0 -1.396587 -0.197136 1.233312
29 6 0 -2.480002 -0.346849 2.103635
30 6 0 -1.630795 -0.190394 -0.150975
31 6 0 -3.777206 -0.485574 1.610106
32 1 0 -2.279486 -0.349506 3.170441
33 6 0 -2.932745 -0.333705 -0.640953
34 8 0 -0.500646 -0.040167 -0.914756
35 6 0 -4.020651 -0.480161 0.230577
36 1 0 -4.605785 -0.590889 2.301968
37 1 0 -3.120661 -0.335674 -1.705621
38 6 0 -0.637026 -0.022328 -2.330697
39 6 0 -5.428202 -0.651862 -0.291559
40 1 0 -1.267905 0.811419 -2.664273
41 1 0 0.370916 0.106143 -2.729984
42 1 0 -1.058480 -0.963208 -2.706905
43 1 0 -5.824762 -1.610579 0.092101
44 8 0 -5.412420 -0.705454 -1.724214
45 6 0 -6.493240 0.430861 0.108364
46 1 0 -6.360535 -0.686020 -1.931560
47 8 0 -6.258787 1.199915 1.063760
48 8 0 -7.619050 0.142839 -0.388476
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1671372 0.0798369
0.0605033
Leave Link 202 at Thu Oct 20 14:58:04 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2735.2903211009 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4040
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.53D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 255
GePol: Fraction of low-weight points (<1% of avg) = 6.31%
GePol: Cavity surface area = 518.594 Ang**2
GePol: Cavity volume = 548.074 Ang**3
Leave Link 301 at Thu Oct 20 14:58:05 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.70D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 14:58:06 2022, MaxMem= 27487764480 cpu:
7.4 elap: 1.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 14:58:07 2022, MaxMem= 27487764480 cpu:
2.9 elap: 0.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999951 -0.005479 0.001691 0.008065 Ang= -1.13 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.83918372469
Leave Link 401 at Thu Oct 20 14:58:13 2022, MaxMem= 27487764480 cpu:
39.5 elap: 6.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 600000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 48964800.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 233.
Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2087 1584.
Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 233.
Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2795 1593.
E= -1732.67879720418
DIIS: error= 7.23D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.67879720418 IErMin= 1 ErrMin= 7.23D-03
ErrMax= 7.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-02 BMatP= 4.97D-02
IDIUse=3 WtCom= 9.28D-01 WtEn= 7.23D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.875 Goal= None Shift= 0.000
GapD= 1.875 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.68D-04 MaxDP=7.44D-02 OVMax= 6.79D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 8.67D-04 CP: 9.98D-01
E= -1732.77063348274 Delta-E= -0.091836278555 Rises=F Damp=F
DIIS: error= 2.55D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.77063348274 IErMin= 2 ErrMin= 2.55D-03
ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 4.97D-02
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02
Coeff-Com: -0.117D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.114D-01 0.101D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.01D-04 MaxDP=2.15D-02 DE=-9.18D-02 OVMax= 3.61D-02

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.99D-04 CP: 9.98D-01 1.04D+00
E= -1732.76804637424 Delta-E= 0.002587108495 Rises=F Damp=F
DIIS: error= 4.65D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.77063348274 IErMin= 2 ErrMin= 2.55D-03
ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-03 BMatP= 2.23D-03
IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01
Coeff-Com: -0.505D-01 0.679D+00 0.371D+00
Coeff-En: 0.000D+00 0.679D+00 0.321D+00
Coeff: -0.646D-02 0.679D+00 0.328D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.25D-04 MaxDP=1.46D-02 DE= 2.59D-03 OVMax= 2.88D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 4.50D-05 CP: 9.98D-01 1.06D+00 4.24D-01
E= -1732.77300333595 Delta-E= -0.004956961714 Rises=F Damp=F
DIIS: error= 3.32D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.77300333595 IErMin= 4 ErrMin= 3.32D-04
ErrMax= 3.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 2.23D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03
Coeff-Com: -0.186D-01 0.186D+00 0.107D+00 0.725D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.185D-01 0.186D+00 0.107D+00 0.726D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.99D-05 MaxDP=2.17D-03 DE=-4.96D-03 OVMax= 2.37D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.74D-05 CP: 9.98D-01 1.07D+00 4.48D-01 9.44D-01
E= -1732.77302785729 Delta-E= -0.000024521339 Rises=F Damp=F
DIIS: error= 2.95D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.77302785729 IErMin= 5 ErrMin= 2.95D-04
ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 4.56D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03
Coeff-Com: -0.537D-02 0.366D-01 0.251D-01 0.450D+00 0.494D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.302D+00 0.698D+00
Coeff: -0.535D-02 0.365D-01 0.250D-01 0.449D+00 0.494D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=9.19D-06 MaxDP=1.09D-03 DE=-2.45D-05 OVMax= 1.24D-03

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.61D-06 CP: 9.98D-01 1.07D+00 4.49D-01 1.03D+00 6.55D-01
E= -1732.77304996552 Delta-E= -0.000022108225 Rises=F Damp=F
DIIS: error= 4.69D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.77304996552 IErMin= 6 ErrMin= 4.69D-05
ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.96D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.809D-04-0.835D-02-0.232D-02 0.107D+00 0.204D+00 0.699D+00
Coeff: -0.809D-04-0.835D-02-0.232D-02 0.107D+00 0.204D+00 0.699D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=2.98D-06 MaxDP=2.85D-04 DE=-2.21D-05 OVMax= 3.62D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 2.21D-06 CP: 9.98D-01 1.07D+00 4.51D-01 1.05D+00 7.16D-01
CP: 7.45D-01
E= -1732.77305077834 Delta-E= -0.000000812827 Rises=F Damp=F
DIIS: error= 1.67D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.77305077834 IErMin= 7 ErrMin= 1.67D-05
ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.09D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.615D-03-0.962D-02-0.455D-02 0.257D-02 0.501D-01 0.391D+00
Coeff-Com: 0.570D+00
Coeff: 0.615D-03-0.962D-02-0.455D-02 0.257D-02 0.501D-01 0.391D+00
Coeff: 0.570D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.23D-06 MaxDP=9.92D-05 DE=-8.13D-07 OVMax= 1.53D-04

Cycle 8 Pass 1 IDiag 1:

RMSU= 6.36D-07 CP: 9.98D-01 1.07D+00 4.52D-01 1.06D+00 7.24D-01
CP: 8.61D-01 6.71D-01
E= -1732.77305102126 Delta-E= -0.000000242911 Rises=F Damp=F
DIIS: error= 4.03D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.77305102126 IErMin= 8 ErrMin= 4.03D-06
ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 2.56D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.296D-03-0.414D-02-0.208D-02-0.429D-02 0.132D-01 0.152D+00
Coeff-Com: 0.278D+00 0.567D+00
Coeff: 0.296D-03-0.414D-02-0.208D-02-0.429D-02 0.132D-01 0.152D+00
Coeff: 0.278D+00 0.567D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=3.31D-07 MaxDP=2.73D-05 DE=-2.43D-07 OVMax= 5.09D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 2.55D-07 CP: 9.98D-01 1.07D+00 4.52D-01 1.06D+00 7.29D-01
CP: 8.64D-01 7.19D-01 7.53D-01
E= -1732.77305103261 Delta-E= -0.000000011357 Rises=F Damp=F
DIIS: error= 1.74D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.77305103261 IErMin= 9 ErrMin= 1.74D-06
ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 1.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.327D-04-0.189D-03-0.178D-03-0.321D-02-0.433D-02-0.119D-02
Coeff-Com: 0.335D-01 0.342D+00 0.633D+00
Coeff: 0.327D-04-0.189D-03-0.178D-03-0.321D-02-0.433D-02-0.119D-02
Coeff: 0.335D-01 0.342D+00 0.633D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.28D-07 MaxDP=8.55D-06 DE=-1.14D-08 OVMax= 1.62D-05

Cycle 10 Pass 1 IDiag 1:

RMSU= 6.36D-08 CP: 9.98D-01 1.07D+00 4.52D-01 1.06D+00 7.29D-01
CP: 8.69D-01 7.29D-01 8.66D-01 7.30D-01
E= -1732.77305103565 Delta-E= -0.000000003034 Rises=F Damp=F
DIIS: error= 4.53D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.77305103565 IErMin=10 ErrMin= 4.53D-07
ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 3.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.349D-05 0.186D-03 0.582D-04-0.119D-02-0.290D-02-0.105D-01
Coeff-Com: -0.259D-02 0.119D+00 0.288D+00 0.610D+00
Coeff: -0.349D-05 0.186D-03 0.582D-04-0.119D-02-0.290D-02-0.105D-01
Coeff: -0.259D-02 0.119D+00 0.288D+00 0.610D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=3.38D-08 MaxDP=2.65D-06 DE=-3.03D-09 OVMax= 3.48D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 2.30D-08 CP: 9.98D-01 1.07D+00 4.52D-01 1.06D+00 7.29D-01
CP: 8.70D-01 7.31D-01 8.79D-01 7.64D-01 6.89D-01
E= -1732.77305103570 Delta-E= -0.000000000055 Rises=F Damp=F
DIIS: error= 2.31D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.77305103570 IErMin=11 ErrMin= 2.31D-07
ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 1.56D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.513D-05 0.122D-03 0.510D-04-0.349D-03-0.117D-02-0.572D-02
Coeff-Com: -0.437D-02 0.325D-01 0.982D-01 0.361D+00 0.519D+00
Coeff: -0.513D-05 0.122D-03 0.510D-04-0.349D-03-0.117D-02-0.572D-02
Coeff: -0.437D-02 0.325D-01 0.982D-01 0.361D+00 0.519D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.32D-08 MaxDP=1.11D-06 DE=-5.50D-11 OVMax= 1.65D-06

Cycle 12 Pass 1 IDiag 1:

RMSU= 7.77D-09 CP: 9.98D-01 1.07D+00 4.52D-01 1.06D+00 7.29D-01
CP: 8.70D-01 7.32D-01 8.81D-01 7.69D-01 7.58D-01
CP: 6.11D-01
E= -1732.77305103575 Delta-E= -0.000000000049 Rises=F Damp=F
DIIS: error= 5.53D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.77305103575 IErMin=12 ErrMin= 5.53D-08
ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 3.59D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.227D-05 0.415D-04 0.203D-04-0.507D-04-0.275D-03-0.179D-02
Coeff-Com: -0.180D-02 0.342D-02 0.180D-01 0.120D+00 0.273D+00 0.590D+00
Coeff: -0.227D-05 0.415D-04 0.203D-04-0.507D-04-0.275D-03-0.179D-02
Coeff: -0.180D-02 0.342D-02 0.180D-01 0.120D+00 0.273D+00 0.590D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=3.95D-09 MaxDP=2.55D-07 DE=-4.91D-11 OVMax= 4.15D-07

Error on total polarization charges = 0.01262

SCF Done: E(RB3LYP) = -1732.77305104 A.U. after 12 cycles
NFock= 12 Conv=0.39D-08 -V/T= 2.0078
KE= 1.719346137258D+03 PE=-9.555061868485D+03 EE= 3.367652359090D+03
Leave Link 502 at Thu Oct 20 15:00:01 2022, MaxMem= 27487764480 cpu:
844.2 elap: 107.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 288
Leave Link 701 at Thu Oct 20 15:00:07 2022, MaxMem= 27487764480 cpu:
42.4 elap: 6.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:00:07 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:00:33 2022, MaxMem= 27487764480 cpu:
204.4 elap: 25.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.44242477D+01-7.10453421D-01-2.62943318D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000157474 0.000146705 0.000322415
2 6 -0.000613560 -0.000260656 -0.000001359
3 6 0.000459191 0.000573845 0.000190972
4 6 0.000493226 -0.000169949 0.000639049
5 6 -0.000299497 -0.000060550 0.000084274
6 6 0.000082581 -0.000050103 -0.000290315
7 1 0.000041218 -0.000000816 -0.000013083
8 1 0.000038147 0.000031081 -0.000071232
9 1 -0.000052231 0.000027365 -0.000231226
10 1 0.000079368 -0.000001750 -0.000058654
11 1 0.000033283 -0.000013032 -0.000077064
12 7 -0.000135639 -0.000263389 0.000123227
13 1 0.000260515 0.000118436 0.000243036
14 6 -0.000413662 -0.000322969 -0.003559934
15 7 -0.000348436 -0.000155442 0.001676910
16 1 -0.000267848 -0.000017092 0.000021271
17 6 0.000291487 0.000123515 -0.000171539
18 6 -0.000062395 -0.000038343 -0.000212025
19 6 0.000044785 -0.000286557 -0.000080817
20 6 0.000156588 -0.000156629 -0.000284220
21 1 0.000050376 0.000118283 0.000102309
22 16 -0.000281922 0.000047070 0.000180451
23 1 0.000050367 0.000105064 0.000009001
24 1 -0.000085473 0.000090533 0.000112636
25 8 0.000448337 0.001138533 0.002482322
26 1 -0.000244536 -0.006004006 0.002244702
27 8 0.000360234 -0.001629819 0.003704433
28 6 -0.000024095 0.008276108 -0.000701298
29 6 0.000056507 -0.002191075 -0.000640203
30 6 -0.000251947 0.001994427 -0.005131351
31 6 -0.000832158 -0.000677635 -0.000574594
32 1 -0.000045269 0.000600292 0.000288934
33 6 0.000516936 -0.002374447 0.000902819
34 8 0.000021570 -0.000708372 -0.001553016
35 6 0.001613867 0.001093480 0.000327612
36 1 0.000268021 0.000058831 -0.000396445
37 1 -0.000019847 -0.000527099 -0.000648475
38 6 -0.000011062 -0.000059028 -0.000223350
39 6 0.005847002 -0.013993118 -0.002578666
40 1 -0.000492464 0.000082466 0.000331186
41 1 -0.000000173 0.000743160 -0.000039295
42 1 0.000519491 0.000087618 0.000277578
43 1 0.003136741 0.001516712 0.001841810
44 8 -0.007545915 -0.002018228 -0.001087130
45 6 -0.030388542 0.031420663 0.020294602
46 1 0.003260735 0.001820604 -0.001551221
47 8 0.013478542 -0.007822533 -0.000303617
48 8 0.010650082 -0.010412154 -0.015921418
-------------------------------------------------------------------
Cartesian Forces: Max 0.031420663 RMS 0.004984800
Leave Link 716 at Thu Oct 20 15:00:33 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:00:40 2022, MaxMem= 27487764480 cpu:
49.0 elap: 7.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.412580 0.175819 -1.307365
2 6 0 3.122136 -0.346171 -1.196191
3 6 0 2.534817 -0.477532 0.063046
4 6 0 3.237879 -0.099282 1.210746
5 6 0 4.529667 0.419444 1.098890
6 6 0 5.115028 0.557862 -0.162363
7 1 0 4.870355 0.281532 -2.285880
8 1 0 2.564588 -0.652422 -2.075770
9 1 0 2.766998 -0.214182 2.182264
10 1 0 5.075891 0.714392 1.989161
11 1 0 6.119252 0.961915 -0.253289
12 7 0 1.221836 -1.041804 0.197494
13 1 0 1.131904 -2.030224 0.383708
14 6 0 0.109044 -0.246971 0.138186
15 7 0 -1.090892 -0.905504 0.276216
16 1 0 -1.108255 -1.910875 0.376066
17 6 0 -2.327944 -0.205086 0.206745
18 6 0 -3.049878 -0.005144 -1.015532
19 6 0 -2.974831 0.309314 1.298607
20 6 0 -4.224022 0.665223 -0.828771
21 1 0 -2.693924 -0.351490 -1.978809
22 16 0 -4.466921 1.060117 0.849729
23 1 0 -2.652027 0.285966 2.329618
24 1 0 -4.964436 0.955000 -1.560639
25 8 0 0.173699 0.974762 -0.049869
26 1 0 0.229102 2.782628 -0.559721
27 8 0 0.248348 3.712464 -0.254496
28 6 0 0.176642 4.410173 -1.411934
29 6 0 0.148717 5.807130 -1.463244
30 6 0 0.128037 3.685148 -2.624073
31 6 0 0.074656 6.469422 -2.691049
32 1 0 0.188308 6.350954 -0.523039
33 6 0 0.050993 4.356224 -3.846686
34 8 0 0.162283 2.323359 -2.431321
35 6 0 0.024818 5.760101 -3.897761
36 1 0 0.069566 7.554408 -2.716077
37 1 0 0.007488 3.806892 -4.776037
38 6 0 0.120145 1.456281 -3.557651
39 6 0 -0.074409 6.503714 -5.194565
40 1 0 0.975205 1.629267 -4.224985
41 1 0 0.159726 0.431454 -3.181963
42 1 0 -0.805966 1.594402 -4.131742
43 1 0 -0.972670 7.156038 -5.156392
44 8 0 -0.238895 5.583833 -6.290988
45 6 0 1.099553 7.508957 -5.616806
46 1 0 -0.032851 6.192984 -7.024091
47 8 0 2.007118 7.810056 -4.801342
48 8 0 1.025993 7.777756 -6.863832
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396452 0.000000
3 C 2.414724 1.395664 0.000000
4 C 2.792219 2.422332 1.398064 0.000000
5 C 2.421389 2.799054 2.420116 1.396533 0.000000
6 C 1.396575 2.420267 2.789326 2.416807 1.397342
7 H 1.085460 2.153532 3.398289 3.877678 3.404666
8 H 2.165988 1.085500 2.146161 3.400069 3.884443
9 H 3.877828 3.399633 2.148103 1.085716 2.163835
10 H 3.405456 3.884381 3.404065 2.155524 1.085329
11 H 2.154473 3.403359 3.875597 3.401742 2.156257
12 N 3.732031 2.457113 1.435409 2.445293 3.726863
13 H 4.299906 3.048465 2.117036 2.974502 4.249371
14 C 4.559473 3.296836 2.437863 3.310861 4.572632
15 N 5.827966 4.497826 3.657098 4.501288 5.832920
16 H 6.137414 4.776662 3.927394 4.781991 6.143209
17 C 6.918980 5.629521 4.872506 5.656641 6.943543
18 C 7.470355 6.184068 5.707478 6.670911 7.880391
19 C 7.834714 6.620172 5.701048 6.226751 7.507962
20 C 8.663687 7.424551 6.912534 7.773291 8.966792
21 H 7.157603 5.868481 5.614694 6.739670 7.889666
22 S 9.180445 7.984812 7.211627 7.799902 9.022812
23 H 7.946600 6.794990 5.711710 6.007602 7.287609
24 H 9.412742 8.198690 7.805594 8.721815 9.874103
25 O 4.493075 3.428148 2.774308 3.483090 4.538996
26 H 4.985571 4.308610 4.041386 4.526886 5.179816
27 O 5.563921 5.061419 4.783810 5.060991 5.568243
28 C 5.990314 5.598686 5.623719 6.048537 6.417085
29 C 7.065161 6.839273 6.893476 7.181841 7.401650
30 C 5.692663 5.220633 5.508276 6.220841 6.625679
31 C 7.767985 7.614068 7.867502 8.269090 8.415045
32 H 7.522761 7.342477 7.244158 7.342440 7.527341
33 C 6.553424 6.210439 6.694817 7.455560 7.746965
34 O 4.892875 4.172849 4.437992 5.347254 5.929698
35 C 7.559550 7.360598 7.803598 8.411478 8.589691
36 H 8.676970 8.605078 8.849465 9.167175 9.238732
37 H 6.679911 6.305891 6.939770 7.844436 8.151053
38 C 5.012820 4.223420 4.762323 5.905730 6.496329
39 C 8.676730 8.551363 9.120764 9.777464 9.890573
40 H 4.737147 4.205385 5.025754 6.136346 6.514715
41 H 4.654701 3.650187 4.122790 5.390046 6.117371
42 H 6.101041 5.273829 5.748912 6.911109 7.563664
43 H 9.619739 9.419860 9.890217 10.531326 10.713821
44 O 8.701685 8.509902 9.209091 10.033033 10.199038
45 C 9.128107 9.237733 9.904782 10.443811 10.350239
46 H 9.415364 9.310150 10.065595 10.867511 10.960527
47 O 8.733596 8.986903 9.624181 10.010874 9.787602
48 O 10.006635 10.124927 10.881542 11.495171 11.394096
6 7 8 9 10
6 C 0.000000
7 H 2.155353 0.000000
8 H 3.410375 2.496593 0.000000
9 H 3.406842 4.963280 4.285310 0.000000
10 H 2.157565 4.301812 4.969757 2.496102 0.000000
11 H 1.086274 2.480744 4.308498 4.307288 2.485649
12 N 4.224379 4.607608 2.668770 2.647980 4.598700
13 H 4.781387 5.142658 3.162270 3.034196 5.066106
14 C 5.079170 5.368937 3.331019 3.353215 5.387012
15 N 6.391184 6.596199 4.354127 4.358241 6.602080
16 H 6.716682 6.901911 4.591838 4.599859 6.909252
17 C 7.491073 7.633183 5.417274 5.464540 7.670673
18 C 8.228644 8.026584 5.750244 6.641208 8.693333
19 C 8.224477 8.625326 6.557173 5.832966 8.090431
20 C 9.363412 9.218355 7.026836 7.662510 9.717590
21 H 8.068837 7.596928 5.268008 6.866954 8.789250
22 S 9.648333 9.880432 7.805988 7.465191 9.616813
23 H 8.161559 8.825478 6.892103 5.444052 7.747270
24 H 10.183737 9.884465 7.715917 8.668991 10.652096
25 O 4.960161 5.247751 3.531056 3.622321 5.315724
26 H 5.383285 5.547642 4.421818 4.789601 5.853697
27 O 5.800395 6.104159 5.266330 5.263074 6.109632
28 C 6.386657 6.311924 5.636740 6.404129 7.016330
29 C 7.342436 7.314562 6.923687 7.510082 7.882394
30 C 6.380440 5.847097 5.005190 6.728282 7.388409
31 C 8.169831 7.839187 7.569610 8.698762 8.946345
32 H 7.613316 7.865561 7.556783 7.554424 7.872131
33 C 7.324359 6.501190 5.877145 8.038254 8.518782
34 O 5.726678 5.133824 3.840932 5.874422 6.802425
35 C 8.180876 7.489466 7.133760 8.954234 9.253559
36 H 8.996099 8.725099 8.601580 9.571879 9.694760
37 H 7.611120 6.502039 5.806521 8.497169 9.001120
38 C 6.106063 5.055880 3.552169 6.537806 7.475088
39 C 9.359833 8.463255 8.240235 10.374070 10.566351
40 H 5.898385 4.555075 3.514451 6.903743 7.501215
41 H 5.804222 4.797444 2.860387 5.999138 7.140677
42 H 7.203372 6.111583 4.542673 7.476880 8.534408
43 H 10.273088 9.467820 9.109033 11.052653 11.363926
44 O 9.564775 8.382107 8.032338 10.698055 10.978127
45 C 9.705293 8.806229 9.016283 11.101925 10.946603
46 H 10.263458 9.024263 8.836976 11.560619 11.719766
47 O 9.152790 8.438267 8.908034 10.664735 10.289643
48 O 10.665682 9.588020 9.816349 12.195656 12.027812
11 12 13 14 15
11 H 0.000000
12 N 5.310629 0.000000
13 H 5.850838 1.009821 0.000000
14 C 6.143066 1.368789 2.070390 0.000000
15 N 7.466847 2.318077 2.493465 1.375705 0.000000
16 H 7.802940 2.493290 2.243349 2.075327 1.010466
17 C 8.539827 3.647070 3.915736 2.438312 1.423274
18 C 9.251441 4.560004 4.852435 3.371696 2.513342
19 C 9.248600 4.544225 4.814120 3.341603 2.463797
20 C 10.363519 5.798666 6.117310 4.532391 3.674872
21 H 9.076041 4.532770 4.799645 3.514146 2.821663
22 S 10.643935 6.099625 6.412037 4.811884 3.948437
23 H 9.168624 4.616897 4.844526 3.565096 2.841338
24 H 11.160527 6.734109 7.060979 5.483698 4.673314
25 O 5.949046 2.286114 3.183722 1.237811 2.289306
26 H 6.172743 4.023081 4.986849 3.111264 4.005434
27 O 6.483289 4.873914 5.845207 3.981297 4.837443
28 C 6.967607 5.779856 6.753930 4.908812 5.719521
29 C 7.783790 7.128642 8.111844 6.262451 7.044275
30 C 6.995088 5.612639 6.536052 4.805413 5.565209
31 C 8.533020 8.128851 9.100324 7.288051 8.034470
32 H 8.018142 7.499348 8.482730 6.631449 7.411569
33 C 7.826723 6.845799 7.736364 6.088676 6.781446
34 O 6.487128 4.399733 5.274301 3.634804 4.396222
35 C 8.570115 8.029313 8.958001 7.237463 7.943373
36 H 9.280354 9.149397 10.129284 8.307219 9.048237
37 H 8.118054 7.051277 7.871417 6.371319 6.995597
38 C 6.866767 4.642765 5.358516 4.069448 4.662958
39 C 9.668980 9.364261 10.266471 8.604861 9.266024
40 H 6.533065 5.172404 5.886976 4.827812 5.563689
41 H 6.661417 3.836574 4.440608 3.389133 3.912864
42 H 7.962480 5.459290 6.105944 4.739218 5.075511
43 H 10.616163 10.034170 10.932034 9.165544 9.721917
44 O 9.911708 9.387928 10.217853 8.686404 9.271762
45 C 9.840144 10.341013 11.269569 9.708525 10.503757
46 H 10.538320 10.298916 11.128939 9.632827 10.237307
47 O 9.191924 10.196100 11.157144 9.639363 10.551789
48 O 10.774796 11.299793 12.195677 10.689495 11.439427
16 17 18 19 20
16 H 0.000000
17 C 2.103812 0.000000
18 C 3.055856 1.433572 0.000000
19 C 3.043753 1.369391 2.336612 0.000000
20 C 4.218521 2.329130 1.364875 2.492567 0.000000
21 H 3.239053 2.220816 1.083773 3.355150 2.167370
22 S 4.509078 2.566980 2.573322 1.729604 1.741351
23 H 3.320498 2.202896 3.381280 1.080615 3.548299
24 H 5.180174 3.379429 2.210102 3.542701 1.080655
25 O 3.186178 2.777789 3.504878 3.489190 4.476880
26 H 4.969225 4.006544 4.327950 4.453746 4.938230
27 O 5.818928 4.711393 5.027731 4.937858 5.442202
28 C 6.693546 5.494879 5.482936 5.839166 5.807803
29 C 8.033097 6.713380 6.649360 6.900026 6.779574
30 C 6.468750 5.401787 5.128821 6.034192 5.593164
31 C 9.001992 7.662817 7.381739 7.947557 7.458917
32 H 8.411141 7.060154 7.150411 7.058701 7.203449
33 C 7.645392 6.549443 6.054120 7.211597 6.403675
34 O 5.236834 4.421953 4.212406 5.273540 4.955528
35 C 8.854000 7.613535 7.141362 8.106245 7.309523
36 H 10.026973 8.631378 8.352820 8.824819 8.334128
37 H 7.777011 6.810164 6.166077 7.617649 6.584578
38 C 5.321733 4.787898 4.318239 5.871768 5.190795
39 C 10.144263 8.902841 8.287519 9.431030 8.388529
40 H 6.167907 5.823734 5.401221 6.917740 6.284553
41 H 4.444530 4.251709 3.896870 5.469540 4.980904
42 H 5.718276 4.937312 4.159863 5.986996 4.843150
43 H 10.622400 9.207940 8.529012 9.620462 8.451643
44 O 10.068567 8.949651 8.183442 9.638872 8.361207
45 C 11.380780 10.255142 9.739158 10.782318 9.904667
46 H 11.026846 9.924099 9.144507 10.608492 9.300755
47 O 11.445856 10.397895 10.049026 10.876136 10.278962
48 O 12.281722 11.178897 10.554093 11.764762 10.703866
21 22 23 24 25
21 H 0.000000
22 S 3.624469 0.000000
23 H 4.355531 2.466418 0.000000
24 H 2.652736 2.463421 4.574816 0.000000
25 O 3.701758 4.727781 3.757808 5.355675 0.000000
26 H 4.514486 5.196752 4.783567 5.595972 1.879202
27 O 5.305274 5.521596 5.179837 6.040094 2.746353
28 C 5.588821 6.156352 6.245772 6.196049 3.695576
29 C 6.802574 7.013422 7.260388 7.049609 5.034882
30 C 4.967321 6.330224 6.619838 5.875193 3.738289
31 C 7.395752 7.900862 8.418850 7.555073 6.097289
32 H 7.439710 7.179736 7.279371 7.532842 5.396994
33 C 5.760738 7.302889 7.875281 6.476795 5.085780
34 O 3.939226 5.812968 5.893883 5.377151 2.736816
35 C 6.958841 8.050107 8.712744 7.310526 6.142305
36 H 8.407357 8.687376 9.257233 8.380239 7.100088
37 H 5.693351 7.695086 8.364226 6.572070 5.512282
38 C 3.698616 6.373627 6.611696 5.485646 3.541083
39 C 8.012288 9.244480 10.095437 8.240510 7.556373
40 H 4.736159 7.462800 7.610788 6.544671 4.301440
41 H 3.194353 6.168923 6.189075 5.399984 3.178898
42 H 3.462080 6.205087 6.846103 4.930749 4.243276
43 H 8.332030 9.243567 10.298470 8.204664 8.099316
44 O 7.736285 9.451457 10.402185 8.132222 7.769513
45 C 9.455797 10.695290 11.375043 9.807079 8.633869
46 H 8.681377 10.392513 11.368589 9.033621 8.712765
47 O 9.832462 10.927464 11.365305 10.300316 8.524035
48 O 10.187534 11.610245 12.416693 10.514708 9.666293
26 27 28 29 30
26 H 0.000000
27 O 0.978839 0.000000
28 C 1.837912 1.353367 0.000000
29 C 3.157598 2.420460 1.398178 0.000000
30 C 2.255284 2.372787 1.413260 2.418835 0.000000
31 C 4.261321 3.683446 2.426323 1.397004 2.785591
32 H 3.568747 2.652800 2.134691 1.086876 3.394776
33 C 3.648570 3.654750 2.438588 2.792037 1.396803
34 O 1.928284 2.583715 2.322530 3.615801 1.375789
35 C 4.477676 4.185231 2.832788 2.438121 2.436876
36 H 5.238816 4.566385 3.405652 2.151472 3.870795
37 H 4.344600 4.528936 3.421950 3.872401 2.158773
38 C 3.280039 4.002203 3.651407 4.828794 2.416501
39 C 5.951502 5.683268 4.330616 3.802337 3.820043
40 H 3.914214 4.542335 4.035393 5.075907 2.739938
41 H 3.522639 4.398061 4.354709 5.643758 3.301328
42 H 3.904175 4.542115 4.036266 5.077340 2.741651
43 H 6.457581 6.113728 4.783477 4.088569 4.435231
44 O 6.396341 6.338664 5.035406 4.848424 4.145589
45 C 6.976386 6.625124 5.304259 4.588287 4.951949
46 H 7.313495 7.215224 5.892249 5.577173 5.067078
47 O 6.813789 6.368465 5.137892 4.313729 5.028550
48 O 8.082583 7.798375 6.464147 5.815439 5.960815
31 32 33 34 35
31 C 0.000000
32 H 2.174218 0.000000
33 C 2.408664 3.878716 0.000000
34 O 4.155114 4.456876 2.479552 0.000000
35 C 1.400633 3.429954 1.405049 3.739055 0.000000
36 H 1.085287 2.504359 3.392197 5.239613 2.148934
37 H 3.382417 4.959127 1.080440 2.778942 2.141657
38 C 5.087696 5.759457 2.915131 1.422048 4.318290
39 C 2.508184 4.681401 2.538546 5.016663 1.498169
40 H 5.156651 6.051276 2.904061 2.088022 4.251364
41 H 6.058489 6.489313 3.982147 2.035381 5.378201
42 H 5.159158 6.052778 2.905736 2.088138 4.254174
43 H 2.765185 4.843965 3.256098 5.662942 2.127857
44 O 3.720503 5.834399 2.750577 5.068398 2.414157
45 C 3.269724 5.302622 3.764641 6.157614 2.677437
46 H 4.343181 6.506731 3.671051 6.008793 3.156684
47 O 3.159912 4.872466 4.082493 6.254939 2.991369
48 O 4.475365 6.553102 4.664834 7.081214 3.724361
36 37 38 39 40
36 H 0.000000
37 H 4.276817 0.000000
38 C 6.156132 2.650005 0.000000
39 C 2.695847 2.730333 5.309794 0.000000
40 H 6.180961 2.445851 1.098356 5.079568 0.000000
41 H 7.138743 3.736018 1.092236 6.401385 1.785401
42 H 6.188080 2.443755 1.098335 5.076033 1.783951
43 H 2.683299 3.510293 6.019755 1.110791 5.933543
44 O 4.093691 2.348042 4.963539 1.440618 4.623959
45 C 3.078501 3.950289 6.467939 1.602182 6.043458
46 H 4.519176 3.278537 5.871623 1.856190 5.447814
47 O 2.857935 4.474872 6.743730 2.488756 6.292789
48 O 4.262454 4.600435 7.191136 2.370763 6.691039
41 42 43 44 45
41 H 0.000000
42 H 1.785242 0.000000
43 H 7.099346 5.657694 0.000000
44 O 6.030915 4.571594 2.073057 0.000000
45 C 7.543393 6.388926 2.151892 2.439686 0.000000
46 H 6.927789 5.487289 2.301963 0.975171 2.234855
47 O 7.776826 6.855375 3.071308 3.495667 1.256708
48 O 8.262852 7.003874 2.701211 2.596419 1.277787
46 47 48
46 H 0.000000
47 O 3.423012 0.000000
48 O 1.912678 2.284188 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 3.14D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.639061 4.474458 -0.855177
2 6 0 2.240262 3.255978 -1.177579
3 6 0 3.181760 2.698151 -0.311387
4 6 0 3.531465 3.360209 0.869278
5 6 0 2.932249 4.580406 1.189222
6 6 0 1.984202 5.135435 0.325673
7 1 0 0.904488 4.908873 -1.525930
8 1 0 1.986814 2.731930 -2.093793
9 1 0 4.270121 2.913817 1.527989
10 1 0 3.202234 5.094634 2.106073
11 1 0 1.515288 6.083878 0.571777
12 7 0 3.832500 1.462492 -0.643172
13 1 0 4.725657 1.491938 -1.113430
14 6 0 3.286321 0.262813 -0.274334
15 7 0 4.001542 -0.849389 -0.653847
16 1 0 4.847159 -0.746546 -1.197351
17 6 0 3.534635 -2.161320 -0.359664
18 6 0 2.690782 -2.911309 -1.243156
19 6 0 3.875794 -2.856220 0.769919
20 6 0 2.400197 -4.155231 -0.762425
21 1 0 2.327213 -2.524226 -2.187903
22 16 0 3.159056 -4.430292 0.780553
23 1 0 4.502570 -2.524966 1.585487
24 1 0 1.792793 -4.930438 -1.207317
25 8 0 2.213036 0.180568 0.336789
26 1 0 0.484981 0.017090 1.056860
27 8 0 -0.050550 -0.071788 1.871374
28 6 0 -1.304863 -0.234734 1.389970
29 6 0 -2.420465 -0.428639 2.210174
30 6 0 -1.488880 -0.206323 -0.010971
31 6 0 -3.690695 -0.590264 1.651593
32 1 0 -2.263490 -0.446598 3.285504
33 6 0 -2.762426 -0.371912 -0.560262
34 8 0 -0.313423 -0.009222 -0.698172
35 6 0 -3.883435 -0.564900 0.264516
36 1 0 -4.549577 -0.724270 2.301370
37 1 0 -2.907995 -0.357103 -1.630749
38 6 0 -0.334311 0.043130 -2.119103
39 6 0 -5.257295 -0.761696 -0.299654
40 1 0 -0.966834 0.866434 -2.477531
41 1 0 0.692146 0.206954 -2.454553
42 1 0 -0.707636 -0.897238 -2.546507
43 1 0 -5.653089 -1.730701 0.072144
44 8 0 -5.206580 -0.824326 -1.738016
45 6 0 -6.416101 0.281374 0.069345
46 1 0 -6.155697 -0.697703 -1.922682
47 8 0 -6.232686 1.153070 0.955811
48 8 0 -7.392279 0.166795 -0.747164
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1688623 0.0844197
0.0633307
Leave Link 202 at Thu Oct 20 15:00:40 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2768.2710075844 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4007
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.64D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 254
GePol: Fraction of low-weight points (<1% of avg) = 6.34%
GePol: Cavity surface area = 508.527 Ang**2
GePol: Cavity volume = 544.876 Ang**3
Leave Link 301 at Thu Oct 20 15:00:41 2022, MaxMem= 27487764480 cpu:
2.3 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.75D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 522 522 522 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:00:47 2022, MaxMem= 27487764480 cpu:
34.8 elap: 6.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:00:47 2022, MaxMem= 27487764480 cpu:
1.2 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Lowest energy guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999970 -0.007326 0.002396 -0.001085 Ang= -0.89 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999956 -0.002075 0.000854 -0.009155 Ang= -1.08 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 4.11D-01
Max alpha theta= 8.787 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 15:00:50 2022, MaxMem= 27487764480 cpu:
15.7 elap: 3.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 620000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 48168147.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623.
Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1989 299.
Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2413.
Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1032 436.
E= -1732.61502057710
DIIS: error= 1.05D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.61502057710 IErMin= 1 ErrMin= 1.05D-02
ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 8.30D-02
IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 86.251 Goal= None Shift= 0.000
GapD= 86.251 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=9.76D-04 MaxDP=7.33D-02 OVMax= 7.21D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 9.75D-04 CP: 9.96D-01
E= -1732.77012306146 Delta-E= -0.155102484362 Rises=F Damp=F
DIIS: error= 2.49D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.77012306146 IErMin= 2 ErrMin= 2.49D-03
ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-03 BMatP= 8.30D-02
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02
Coeff-Com: -0.261D-01 0.103D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.255D-01 0.103D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.17D-04 MaxDP=1.36D-02 DE=-1.55D-01 OVMax= 2.17D-02

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.09D-04 CP: 9.95D-01 1.06D+00
E= -1732.76887911741 Delta-E= 0.001243944052 Rises=F Damp=F
DIIS: error= 4.08D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.77012306146 IErMin= 2 ErrMin= 2.49D-03
ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-03 BMatP= 2.94D-03
IDIUse=3 WtCom= 1.35D-01 WtEn= 8.65D-01
Coeff-Com: -0.483D-01 0.637D+00 0.411D+00
Coeff-En: 0.000D+00 0.590D+00 0.410D+00
Coeff: -0.654D-02 0.597D+00 0.410D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.40D-04 MaxDP=1.05D-02 DE= 1.24D-03 OVMax= 1.21D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 5.57D-05 CP: 9.96D-01 1.08D+00 3.94D-01
E= -1732.77337019358 Delta-E= -0.004491076169 Rises=F Damp=F
DIIS: error= 7.29D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.77337019358 IErMin= 4 ErrMin= 7.29D-04
ErrMax= 7.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.94D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03
Coeff-Com: -0.151D-01 0.146D+00 0.194D+00 0.675D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.150D-01 0.145D+00 0.192D+00 0.678D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=3.30D-05 MaxDP=2.11D-03 DE=-4.49D-03 OVMax= 3.08D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 2.05D-05 CP: 9.96D-01 1.08D+00 5.02D-01 8.02D-01
E= -1732.77351423134 Delta-E= -0.000144037767 Rises=F Damp=F
DIIS: error= 2.35D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.77351423134 IErMin= 5 ErrMin= 2.35D-04
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 1.97D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com: -0.491D-02 0.337D-01 0.821D-01 0.415D+00 0.474D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.581D-01 0.942D+00
Coeff: -0.490D-02 0.336D-01 0.819D-01 0.414D+00 0.476D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.16D-05 MaxDP=6.77D-04 DE=-1.44D-04 OVMax= 1.31D-03

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.93D-06 CP: 9.96D-01 1.09D+00 4.95D-01 8.92D-01 5.87D-01
E= -1732.77354014373 Delta-E= -0.000025912388 Rises=F Damp=F
DIIS: error= 6.53D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.77354014373 IErMin= 6 ErrMin= 6.53D-05
ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 3.18D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.392D-04-0.835D-02 0.915D-02 0.983D-01 0.234D+00 0.666D+00
Coeff: -0.392D-04-0.835D-02 0.915D-02 0.983D-01 0.234D+00 0.666D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=3.40D-06 MaxDP=3.55D-04 DE=-2.59D-05 OVMax= 5.04D-04
Cycle 7 Pass 1 IDiag 1:
RMSU= 2.58D-06 CP: 9.96D-01 1.09D+00 4.98D-01 9.04D-01 6.43D-01
CP: 7.24D-01
E= -1732.77354144276 Delta-E= -0.000001299029 Rises=F Damp=F
DIIS: error= 5.17D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.77354144276 IErMin= 7 ErrMin= 5.17D-05
ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 2.04D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.558D-03-0.956D-02-0.439D-02 0.105D-01 0.900D-01 0.429D+00
Coeff-Com: 0.484D+00
Coeff: 0.558D-03-0.956D-02-0.439D-02 0.105D-01 0.900D-01 0.429D+00
Coeff: 0.484D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.51D-06 MaxDP=1.33D-04 DE=-1.30D-06 OVMax= 2.25D-04

Cycle 8 Pass 1 IDiag 1:

RMSU= 7.90D-07 CP: 9.96D-01 1.09D+00 4.99D-01 9.07D-01 6.61D-01
CP: 8.00D-01 5.63D-01
E= -1732.77354191928 Delta-E= -0.000000476516 Rises=F Damp=F
DIIS: error= 7.48D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.77354191928 IErMin= 8 ErrMin= 7.48D-06
ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 5.88D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.306D-03-0.458D-02-0.300D-02-0.109D-02 0.322D-01 0.186D+00
Coeff-Com: 0.257D+00 0.534D+00
Coeff: 0.306D-03-0.458D-02-0.300D-02-0.109D-02 0.322D-01 0.186D+00
Coeff: 0.257D+00 0.534D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=3.82D-07 MaxDP=2.82D-05 DE=-4.77D-07 OVMax= 5.41D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 3.09D-07 CP: 9.96D-01 1.09D+00 4.99D-01 9.08D-01 6.61D-01
CP: 8.14D-01 6.04D-01 7.92D-01
E= -1732.77354194062 Delta-E= -0.000000021348 Rises=F Damp=F
DIIS: error= 3.38D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.77354194062 IErMin= 9 ErrMin= 3.38D-06
ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 2.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.379D-04-0.292D-03-0.650D-03-0.309D-02-0.285D-02 0.616D-02
Coeff-Com: 0.331D-01 0.303D+00 0.664D+00
Coeff: 0.379D-04-0.292D-03-0.650D-03-0.309D-02-0.285D-02 0.616D-02
Coeff: 0.331D-01 0.303D+00 0.664D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.53D-07 MaxDP=1.20D-05 DE=-2.13D-08 OVMax= 2.03D-05

Cycle 10 Pass 1 IDiag 1:

RMSU= 8.97D-08 CP: 9.96D-01 1.09D+00 4.99D-01 9.08D-01 6.62D-01
CP: 8.17D-01 6.18D-01 8.94D-01 7.47D-01
E= -1732.77354194437 Delta-E= -0.000000003750 Rises=F Damp=F
DIIS: error= 8.94D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.77354194437 IErMin=10 ErrMin= 8.94D-07
ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 4.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.631D-06 0.178D-03-0.148D-03-0.167D-02-0.400D-02-0.104D-01
Coeff-Com: -0.319D-03 0.130D+00 0.377D+00 0.509D+00
Coeff: -0.631D-06 0.178D-03-0.148D-03-0.167D-02-0.400D-02-0.104D-01
Coeff: -0.319D-03 0.130D+00 0.377D+00 0.509D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=5.04D-08 MaxDP=3.67D-06 DE=-3.75D-09 OVMax= 5.50D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 3.31D-08 CP: 9.96D-01 1.09D+00 4.99D-01 9.08D-01 6.62D-01
CP: 8.18D-01 6.18D-01 9.06D-01 7.97D-01 6.48D-01
E= -1732.77354194479 Delta-E= -0.000000000417 Rises=F Damp=F
DIIS: error= 2.38D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.77354194479 IErMin=11 ErrMin= 2.38D-07
ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 5.65D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.603D-05 0.139D-03 0.179D-04-0.422D-03-0.168D-02-0.636D-02
Coeff-Com: -0.469D-02 0.240D-01 0.103D+00 0.273D+00 0.613D+00
Coeff: -0.603D-05 0.139D-03 0.179D-04-0.422D-03-0.168D-02-0.636D-02
Coeff: -0.469D-02 0.240D-01 0.103D+00 0.273D+00 0.613D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.73D-08 MaxDP=1.06D-06 DE=-4.17D-10 OVMax= 2.21D-06

Cycle 12 Pass 1 IDiag 1:

RMSU= 1.05D-08 CP: 9.96D-01 1.09D+00 4.99D-01 9.08D-01 6.62D-01
CP: 8.18D-01 6.19D-01 9.11D-01 8.07D-01 7.20D-01
CP: 6.91D-01
E= -1732.77354194484 Delta-E= -0.000000000045 Rises=F Damp=F
DIIS: error= 9.39D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.77354194484 IErMin=12 ErrMin= 9.39D-08
ErrMax= 9.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 5.57D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.299D-05 0.570D-04 0.201D-04-0.950D-04-0.560D-03-0.247D-02
Coeff-Com: -0.228D-02 0.178D-02 0.235D-01 0.991D-01 0.314D+00 0.567D+00
Coeff: -0.299D-05 0.570D-04 0.201D-04-0.950D-04-0.560D-03-0.247D-02
Coeff: -0.228D-02 0.178D-02 0.235D-01 0.991D-01 0.314D+00 0.567D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=5.67D-09 MaxDP=3.55D-07 DE=-4.50D-11 OVMax= 6.81D-07

Error on total polarization charges = 0.01258

SCF Done: E(RB3LYP) = -1732.77354194 A.U. after 12 cycles
NFock= 12 Conv=0.57D-08 -V/T= 2.0079
KE= 1.719209408318D+03 PE=-9.620897516976D+03 EE= 3.400643559129D+03
Leave Link 502 at Thu Oct 20 15:03:01 2022, MaxMem= 27487764480 cpu:
967.7 elap: 130.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 286
Leave Link 701 at Thu Oct 20 15:03:08 2022, MaxMem= 27487764480 cpu:
47.8 elap: 7.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:03:08 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:03:36 2022, MaxMem= 27487764480 cpu:
212.3 elap: 27.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.40256195D+01-5.28914558D-01-2.30734412D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000392798 -0.000023844 -0.000082933
2 6 0.000240116 0.000439632 -0.000847588
3 6 -0.001527334 -0.004094761 0.004070424
4 6 0.001551352 0.000580273 0.000387335
5 6 -0.001044605 -0.000356885 -0.001356002
6 6 0.001080534 0.000390913 0.000255772
7 1 -0.000063835 -0.000068155 -0.000260619
8 1 0.000422466 -0.000017328 -0.000123507
9 1 0.000106283 -0.000006411 -0.000132717
10 1 -0.000031994 -0.000020245 0.000300759
11 1 -0.000195371 -0.000105354 0.000052149
12 7 0.003299525 0.002243384 -0.001599658
13 1 0.000611841 -0.000611421 0.000460618
14 6 -0.002252310 0.007348665 -0.004651693
15 7 -0.000990728 0.002281893 0.002383559
16 1 -0.000365949 -0.000076395 0.000042491
17 6 0.000675294 -0.003733014 -0.001435698
18 6 -0.001068621 0.000953957 -0.000910670
19 6 0.000567079 -0.000076736 0.000736998
20 6 0.000454793 -0.000045919 0.000963578
21 1 0.000026025 0.000040663 0.000123846
22 16 -0.000731987 0.000169494 -0.000353421
23 1 -0.000076610 0.000167235 0.000084913
24 1 0.000074774 -0.000047146 -0.000191681
25 8 -0.000055101 -0.009510104 0.007254781
26 1 0.000632201 -0.007582873 0.014594951
27 8 -0.000217796 0.000340030 -0.001807207
28 6 -0.000490613 0.007712106 -0.011562280
29 6 0.000450412 -0.005567028 0.004286020
30 6 -0.000227098 0.005535854 -0.004628268
31 6 0.000151188 0.000188635 -0.000694651
32 1 -0.000087409 0.001215143 -0.000981894
33 6 0.000568307 -0.003318626 0.000517961
34 8 -0.000275758 0.002629006 -0.006520145
35 6 0.004650012 0.000600108 0.008086267
36 1 -0.000253360 0.000016258 0.000645991
37 1 0.000054971 -0.001319077 -0.001357182
38 6 -0.000322293 0.002868886 -0.004274631
39 6 -0.005468052 0.007055721 -0.010057904
40 1 -0.000619524 -0.000187530 0.000729734
41 1 -0.000010696 0.002395300 0.001946361
42 1 0.000679678 -0.000179908 0.000660829
43 1 0.000977228 -0.001883707 0.002801266
44 8 -0.002941496 0.005549492 0.006336146
45 6 0.013325023 -0.020580047 -0.006328755
46 1 0.004180423 0.000198066 -0.005021211
47 8 -0.014489647 0.005168636 -0.006396371
48 8 -0.000578541 0.003323164 0.013853934
-------------------------------------------------------------------
Cartesian Forces: Max 0.020580047 RMS 0.004185361
Leave Link 716 at Thu Oct 20 15:03:36 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:03:48 2022, MaxMem= 27487764480 cpu:
85.8 elap: 12.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.445255 -0.012967 -1.208718
2 6 0 3.151154 -0.512971 -1.056032
3 6 0 2.555628 -0.536204 0.208929
4 6 0 3.259280 -0.061841 1.320000
5 6 0 4.554799 0.435581 1.165703
6 6 0 5.148226 0.461612 -0.098404
7 1 0 4.903865 0.004195 -2.192654
8 1 0 2.595822 -0.888280 -1.909922
9 1 0 2.788341 -0.087437 2.297896
10 1 0 5.097658 0.802636 2.031386
11 1 0 6.155352 0.849624 -0.217968
12 7 0 1.236365 -1.067331 0.371195
13 1 0 1.142346 -2.040183 0.628215
14 6 0 0.115042 -0.285305 0.245755
15 7 0 -1.074362 -0.954608 0.425165
16 1 0 -1.066684 -1.951131 0.593656
17 6 0 -2.332394 -0.301235 0.324286
18 6 0 -3.075517 -0.188969 -0.897492
19 6 0 -2.975441 0.267923 1.392566
20 6 0 -4.262100 0.464176 -0.731470
21 1 0 -2.726027 -0.584456 -1.843956
22 16 0 -4.492881 0.953567 0.922043
23 1 0 -2.638320 0.317406 2.418096
24 1 0 -5.017103 0.690279 -1.471046
25 8 0 0.166755 0.918444 -0.018080
26 1 0 0.220750 2.747846 -0.578022
27 8 0 0.241099 3.704265 -0.392093
28 6 0 0.175160 4.391681 -1.562893
29 6 0 0.174495 5.789149 -1.545498
30 6 0 0.105283 3.727242 -2.800779
31 6 0 0.108209 6.517384 -2.733680
32 1 0 0.229096 6.286941 -0.581773
33 6 0 0.034973 4.462723 -3.988110
34 8 0 0.110235 2.355841 -2.705493
35 6 0 0.038546 5.864576 -3.970308
36 1 0 0.119304 7.601719 -2.699916
37 1 0 -0.025238 3.959488 -4.943024
38 6 0 0.041597 1.588413 -3.901781
39 6 0 -0.053877 6.667157 -5.245517
40 1 0 0.898191 1.789097 -4.557021
41 1 0 0.059833 0.540895 -3.596099
42 1 0 -0.884943 1.787955 -4.454112
43 1 0 -0.948040 7.315134 -5.183752
44 8 0 -0.207044 5.786906 -6.368445
45 6 0 1.134270 7.642944 -5.588788
46 1 0 -0.126812 6.409068 -7.110329
47 8 0 2.077986 7.804646 -4.778867
48 8 0 1.026318 8.104705 -6.766645
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395713 0.000000
3 C 2.419543 1.398326 0.000000
4 C 2.793446 2.420896 1.398079 0.000000
5 C 2.418899 2.793936 2.420014 1.396283 0.000000
6 C 1.397208 2.419743 2.794933 2.419502 1.396711
7 H 1.085702 2.152061 3.402036 3.879145 3.403896
8 H 2.162929 1.085532 2.148279 3.399349 3.879390
9 H 3.879079 3.400227 2.149263 1.085688 2.162356
10 H 3.404279 3.879671 3.402316 2.152446 1.085740
11 H 2.156405 3.403560 3.880821 3.403432 2.155863
12 N 3.728912 2.451675 1.431392 2.450189 3.728538
13 H 4.288721 3.033871 2.105972 2.978894 4.250075
14 C 4.576069 3.311262 2.453725 3.330191 4.591016
15 N 5.832875 4.499330 3.660416 4.514223 5.845381
16 H 6.114450 4.751835 3.907835 4.776081 6.133898
17 C 6.954835 5.658569 4.895026 5.684678 6.977414
18 C 7.529266 6.237110 5.749307 6.712904 7.928970
19 C 7.868437 6.643838 5.713173 6.243857 7.535522
20 C 8.733468 7.484417 6.954605 7.813858 9.018747
21 H 7.222009 5.930193 5.666793 6.790261 7.944114
22 S 9.239297 8.030864 7.239436 7.828500 9.065770
23 H 7.964920 6.802727 5.708429 6.010933 7.302288
24 H 9.492080 8.266829 7.853205 8.766649 9.931698
25 O 4.537698 3.468851 2.806109 3.509291 4.570495
26 H 5.085893 4.410066 4.105597 4.552965 5.212593
27 O 5.670945 5.166653 4.868249 5.120960 5.631964
28 C 6.144923 5.759258 5.752393 6.136508 6.502092
29 C 7.212306 6.986901 6.982686 7.208402 7.429560
30 C 5.946358 5.504623 5.765371 6.425392 6.809273
31 C 7.986298 7.842187 8.025080 8.345524 8.483258
32 H 7.606438 7.416342 7.252121 7.287372 7.483567
33 C 6.870765 6.562408 6.997007 7.684001 7.950377
34 O 5.161781 4.494217 4.778883 5.653872 6.199008
35 C 7.847992 7.671664 8.048087 8.572217 8.732075
36 H 8.883747 8.817179 8.979022 9.205940 9.272009
37 H 7.050585 6.723174 7.308539 8.135393 8.408996
38 C 5.404555 4.709931 5.266146 6.351679 6.883125
39 C 9.008995 8.909447 9.404728 9.968071 10.058637
40 H 5.200022 4.757340 5.555934 6.598491 6.924764
41 H 5.023771 4.137492 4.676256 5.896421 6.549089
42 H 6.495145 5.755978 6.243652 7.344160 7.937381
43 H 9.929229 9.752984 10.148902 10.696733 10.859331
44 O 9.050150 8.898746 9.532887 10.263306 10.395923
45 C 9.421285 9.546342 10.125821 10.564598 10.453193
46 H 9.847606 9.762899 10.440490 11.153866 11.229102
47 O 8.914314 9.175725 9.730161 10.023635 9.786503
48 O 10.415195 10.554163 11.209939 11.707794 11.583945
6 7 8 9 10
6 C 0.000000
7 H 2.157504 0.000000
8 H 3.408602 2.490685 0.000000
9 H 3.407751 4.964764 4.287674 0.000000
10 H 2.157513 4.303206 4.965107 2.489217 0.000000
11 H 1.085887 2.486032 4.307351 4.306322 2.486064
12 N 4.226209 4.601310 2.661518 2.661015 4.600282
13 H 4.778496 5.126969 3.143503 3.051287 5.069023
14 C 5.099928 5.381680 3.341376 3.375939 5.403568
15 N 6.403156 6.596323 4.350550 4.379451 6.615261
16 H 6.702640 6.872720 4.561963 4.608580 6.902855
17 C 7.531286 7.667576 5.442759 5.492064 7.703141
18 C 8.288048 8.086118 5.803287 6.678746 8.738558
19 C 8.261626 8.660648 6.578921 5.845262 8.115968
20 C 9.431596 9.293092 7.088652 7.693507 9.764885
21 H 8.132962 7.660506 5.330923 6.914494 8.840381
22 S 9.707433 9.944922 7.852524 7.482837 9.655664
23 H 8.184366 8.845432 6.897946 5.443068 7.760821
24 H 10.260133 9.970809 7.787239 8.702570 10.704580
25 O 5.003018 5.291959 3.569830 3.639816 5.341116
26 H 5.453156 5.662705 4.542724 4.785630 5.863197
27 O 5.889052 6.218836 5.379590 5.301083 6.154580
28 C 6.505501 6.481303 5.818765 6.465052 7.073264
29 C 7.430661 7.500097 7.112221 7.492538 7.867461
30 C 6.587749 6.103874 5.319723 6.909925 7.538365
31 C 8.307756 8.106335 7.855613 8.724879 8.958727
32 H 7.639760 7.995080 7.671321 7.448149 7.785184
33 C 7.568623 6.841655 6.285702 8.234007 8.675330
34 O 5.980498 5.363966 4.163580 6.178654 7.051585
35 C 8.384061 7.821473 7.509056 9.070734 9.340138
36 H 9.112576 8.992870 8.879038 9.551178 9.664200
37 H 7.903809 6.892383 6.290511 8.759267 9.211524
38 C 6.466298 5.391894 4.077448 6.984918 7.834773
39 C 9.594969 8.848403 8.673623 10.516930 10.671656
40 H 6.301132 4.982121 4.130065 7.354178 7.875006
41 H 6.175102 5.071721 3.364071 6.525238 7.557564
42 H 7.558471 6.465778 5.074531 7.911999 8.878290
43 H 10.487897 9.830631 9.516981 11.168422 11.446454
44 O 9.815859 8.774872 8.502506 10.889707 11.114854
45 C 9.890787 9.170282 9.404891 11.166670 10.980223
46 H 10.600252 9.513866 9.365269 11.799042 11.928877
47 O 9.233268 8.690289 9.168749 10.624037 10.223801
48 O 10.948626 10.078444 10.340449 12.344303 12.136778
11 12 13 14 15
11 H 0.000000
12 N 5.312086 0.000000
13 H 5.847840 1.010613 0.000000
14 C 6.163477 1.372831 2.069112 0.000000
15 N 7.479147 2.314104 2.476590 1.376530 0.000000
16 H 7.788502 2.476817 2.211095 2.071832 1.010696
17 C 8.582560 3.650362 3.897452 2.448747 1.421167
18 C 9.313934 4.579674 4.852334 3.390570 2.517984
19 C 9.289971 4.534910 4.782024 3.342502 2.458566
20 C 10.437220 5.813304 6.109713 4.547094 3.675925
21 H 9.142172 4.565152 4.816127 3.539500 2.830886
22 S 10.709588 6.100141 6.387852 4.819245 3.946427
23 H 9.195691 4.595702 4.801596 3.558556 2.834741
24 H 11.243635 6.751955 7.056992 5.498916 4.674021
25 O 5.992326 2.288865 3.181658 1.233408 2.290232
26 H 6.241184 4.060549 5.022904 3.144803 4.048686
27 O 6.569450 4.933689 5.903554 4.042203 4.909526
28 C 7.079384 5.887925 6.863328 5.014880 5.839219
29 C 7.869682 7.198097 8.182921 6.333333 7.135924
30 C 7.180176 5.859070 6.789454 5.038055 5.806720
31 C 8.661423 8.272900 9.252228 7.426550 8.198014
32 H 8.050917 7.483852 8.463987 6.625120 7.426503
33 C 8.045340 7.143416 8.051368 6.362060 7.074963
34 O 6.708197 4.738384 5.612832 3.960497 4.707798
35 C 8.754719 8.266484 9.211406 7.456680 8.189018
36 H 9.390672 9.264555 10.251309 8.419153 9.187040
37 H 8.378371 7.423037 8.270309 6.705325 7.352990
38 C 7.175952 5.170955 5.907556 4.551733 5.141477
39 C 9.883039 9.645439 10.571161 8.861114 9.554545
40 H 6.880968 5.706212 6.450555 5.289908 6.020055
41 H 6.975846 4.439599 5.067407 3.930076 4.437734
42 H 8.269893 5.994680 6.677918 5.233271 5.600435
43 H 10.812955 10.290519 11.210291 9.400870 9.993224
44 O 10.133371 9.720430 10.584773 8.984606 9.610067
45 C 10.010303 10.554654 11.507134 9.896356 10.722107
46 H 10.857147 10.664333 11.527604 9.949126 10.578527
47 O 9.262777 10.292883 11.270874 9.723543 10.665073
48 O 11.037589 11.624075 12.554527 10.972532 11.756110
16 17 18 19 20
16 H 0.000000
17 C 2.096840 0.000000
18 C 3.060089 1.434427 0.000000
19 C 3.034107 1.370646 2.337334 0.000000
20 C 4.219046 2.329000 1.364603 2.491091 0.000000
21 H 3.250103 2.221809 1.083672 3.356163 2.167204
22 S 4.503768 2.568958 2.573911 1.730353 1.739789
23 H 3.308304 2.204618 3.382407 1.080653 3.546543
24 H 5.181298 3.378459 2.207215 3.542180 1.080798
25 O 3.182775 2.801888 3.537239 3.505210 4.508885
26 H 5.011057 4.077940 4.426321 4.499874 5.033352
27 O 5.887741 4.814571 5.139323 5.033844 5.558071
28 C 6.813526 5.645594 5.656148 5.972135 5.983798
29 C 8.125788 6.846412 6.835231 7.002731 6.978635
30 C 6.718602 5.651277 5.392282 6.248351 5.831267
31 C 9.174272 7.861377 7.647409 8.098800 7.729797
32 H 8.421787 7.126446 7.277194 7.098989 7.355123
33 C 7.958879 6.848101 6.392598 7.457253 6.712595
34 O 5.551534 4.712330 4.460262 5.538491 5.156789
35 C 9.117926 7.879221 7.468935 8.316674 7.625611
36 H 10.174041 8.809841 8.611064 8.950442 8.603255
37 H 8.165467 7.156905 6.548300 7.903863 6.921373
38 C 5.828003 5.202523 4.679876 6.235088 5.462288
39 C 10.459283 9.207217 8.662684 9.672119 8.750014
40 H 6.661795 6.215571 5.752847 7.260618 6.558877
41 H 5.003326 4.669191 4.200666 5.845868 5.185662
42 H 6.284405 5.412293 4.621297 6.392521 5.197658
43 H 10.920448 9.500736 8.899986 9.849949 8.817110
44 O 10.444475 9.293828 8.594798 9.917484 8.749310
45 C 11.623815 10.492482 10.053329 10.955362 10.210243
46 H 11.407351 10.255060 9.530388 10.868651 9.650502
47 O 11.572732 10.545090 10.272368 10.973874 10.510024
48 O 12.636238 11.498786 10.957054 12.000081 11.080090
21 22 23 24 25
21 H 0.000000
22 S 3.624643 0.000000
23 H 4.357307 2.466226 0.000000
24 H 2.648214 2.463941 4.574174 0.000000
25 O 3.736405 4.753659 3.763595 5.388465 0.000000
26 H 4.624967 5.261934 4.801878 5.697910 1.913938
27 O 5.413398 5.630618 5.259185 6.156049 2.811798
28 C 5.766960 6.307626 6.353240 6.377178 3.801301
29 C 7.008919 7.159330 7.318604 7.277135 5.104588
30 C 5.246196 6.534202 6.811094 6.101653 3.954306
31 C 7.698093 8.092613 8.516098 7.862455 6.223024
32 H 7.585641 7.280344 7.270256 7.722437 5.398369
33 C 6.139588 7.544882 8.085149 6.788993 5.323572
34 O 4.175162 6.026115 6.161244 5.530601 3.048195
35 C 7.331729 8.281723 8.874030 7.653708 6.332516
36 H 8.708734 8.865030 9.319858 8.698321 7.201434
37 H 6.127473 7.962061 8.618529 6.903700 5.791363
38 C 4.076242 6.650850 6.981279 5.683798 3.943052
39 C 8.443750 9.507296 10.282492 8.637321 7.773189
40 H 5.111696 7.731876 7.957703 6.761756 4.679211
41 H 3.478137 6.427371 6.595491 5.505764 3.599471
42 H 3.978799 6.528129 7.243209 5.213283 4.641173
43 H 8.758939 9.503482 10.469638 8.615692 8.297263
44 O 8.210392 9.740677 10.631549 8.549666 8.010542
45 C 9.829333 10.899703 11.489392 10.155527 8.785657
46 H 9.132360 10.646316 11.584770 9.403244 8.974025
47 O 10.102934 11.073119 11.406076 10.578099 8.587064
48 O 10.668387 11.862389 12.586940 10.933436 9.895672
26 27 28 29 30
26 H 0.000000
27 O 0.974536 0.000000
28 C 1.916832 1.359287 0.000000
29 C 3.191814 2.383594 1.397576 0.000000
30 C 2.431707 2.412622 1.406672 2.414950 0.000000
31 C 4.343840 3.662557 2.427723 1.395169 2.790950
32 H 3.539107 2.589660 2.134834 1.086069 3.389894
33 C 3.821521 3.680908 2.430304 2.783024 1.398439
34 O 2.166106 2.680894 2.335465 3.624544 1.374716
35 C 4.610294 4.184686 2.825550 2.429789 2.437303
36 H 5.298378 4.531118 3.405919 2.149683 3.875815
37 H 4.536721 4.565857 3.413538 3.864031 2.158747
38 C 3.524735 4.102992 3.653293 4.818289 2.406418
39 C 6.100978 5.693985 4.334971 3.809618 3.826902
40 H 4.148561 4.631011 4.032495 5.058994 2.733037
41 H 3.742368 4.506153 4.356120 5.635803 3.284419
42 H 4.143431 4.630357 4.032661 5.058853 2.734024
43 H 6.590823 6.116570 4.787356 4.101903 4.434075
44 O 6.553465 6.344684 5.018572 4.838016 4.131344
45 C 7.064297 6.581534 5.262930 4.550376 4.915743
46 H 7.496425 7.251621 5.910591 5.607355 5.081169
47 O 6.831373 6.279416 5.060787 4.259130 4.942632
48 O 8.224594 7.785587 6.449035 5.774754 5.978175
31 32 33 34 35
31 C 0.000000
32 H 2.167584 0.000000
33 C 2.408441 3.868926 0.000000
34 O 4.161639 4.469660 2.467737 0.000000
35 C 1.400093 3.420069 1.401970 3.730431 0.000000
36 H 1.084917 2.495442 3.394090 5.245889 2.153621
37 H 3.382579 4.949973 1.081079 2.756190 2.140001
38 C 5.065930 5.756194 2.875614 1.422941 4.276713
39 C 2.521514 4.687766 2.539389 5.006606 1.509582
40 H 5.128873 6.039940 2.866545 2.090509 4.206275
41 H 6.038587 6.490906 3.941451 2.022312 5.336859
42 H 5.129691 6.039616 2.866668 2.090584 4.207818
43 H 2.784766 4.860148 3.245323 5.644139 2.133054
44 O 3.720820 5.824589 2.734598 5.028926 2.411931
45 C 3.235944 5.265765 3.726181 6.108641 2.642476
46 H 4.384293 6.539391 3.682755 5.990611 3.191167
47 O 3.117669 4.830883 3.995953 6.153081 2.928644
48 O 4.430274 6.495574 4.686902 7.098000 3.716635
36 37 38 39 40
36 H 0.000000
37 H 4.279985 0.000000
38 C 6.132729 2.590492 0.000000
39 C 2.717256 2.724664 5.254368 0.000000
40 H 6.151591 2.390045 1.096981 5.017562 0.000000
41 H 7.117719 3.675354 1.091362 6.345440 1.784440
42 H 6.155125 2.386144 1.096978 5.012345 1.786102
43 H 2.718601 3.488535 5.951316 1.105992 5.859902
44 O 4.105868 2.324723 4.875818 1.435016 4.526067
45 C 3.062259 3.915267 6.379441 1.575337 5.948765
46 H 4.575448 3.272303 5.793259 1.883999 5.377188
47 O 2.863503 4.385856 6.599826 2.460992 6.134163
48 O 4.196898 4.649106 7.186040 2.355248 6.692216
41 42 43 44 45
41 H 0.000000
42 H 1.784362 0.000000
43 H 7.030418 5.575488 0.000000
44 O 5.939509 4.485067 2.070762 0.000000
45 C 7.454149 6.296476 2.146516 2.419063 0.000000
46 H 6.842522 5.383766 2.281901 0.971552 2.329778
47 O 7.631118 6.714535 3.091988 3.437934 1.254080
48 O 8.258189 6.993000 2.650861 2.655548 1.269734
46 47 48
46 H 0.000000
47 O 3.499212 0.000000
48 O 2.079185 2.268767 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=2 Diff= 1.52D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.849780 4.514025 -0.940926
2 6 0 2.458083 3.285641 -1.203706
3 6 0 3.317324 2.715083 -0.259522
4 6 0 3.568906 3.378203 0.945303
5 6 0 2.961479 4.608259 1.205308
6 6 0 2.100788 5.176433 0.263400
7 1 0 1.182580 4.953344 -1.676174
8 1 0 2.274504 2.762740 -2.137115
9 1 0 4.240115 2.927478 1.669903
10 1 0 3.159993 5.119853 2.142162
11 1 0 1.627791 6.132528 0.466643
12 7 0 3.958221 1.465281 -0.535435
13 1 0 4.884286 1.483365 -0.939682
14 6 0 3.379000 0.262534 -0.215175
15 7 0 4.125681 -0.842669 -0.555515
16 1 0 5.005555 -0.722210 -1.038027
17 6 0 3.675013 -2.166661 -0.303210
18 6 0 2.901686 -2.935596 -1.235029
19 6 0 3.955510 -2.852939 0.849619
20 6 0 2.609753 -4.184622 -0.769359
21 1 0 2.589595 -2.558470 -2.201839
22 16 0 3.275514 -4.443745 0.816984
23 1 0 4.520195 -2.508272 1.704104
24 1 0 2.047752 -4.970850 -1.253225
25 8 0 2.272927 0.176743 0.323841
26 1 0 0.495802 0.019572 1.016865
27 8 0 -0.135868 -0.063363 1.754317
28 6 0 -1.390585 -0.222284 1.256229
29 6 0 -2.468219 -0.377426 2.132502
30 6 0 -1.633550 -0.236421 -0.129229
31 6 0 -3.765469 -0.541467 1.645953
32 1 0 -2.263903 -0.364062 3.199095
33 6 0 -2.935530 -0.405251 -0.610867
34 8 0 -0.506794 -0.078243 -0.900751
35 6 0 -4.016734 -0.556660 0.268675
36 1 0 -4.590190 -0.650008 2.342443
37 1 0 -3.129607 -0.423456 -1.674227
38 6 0 -0.643880 -0.079132 -2.317073
39 6 0 -5.423319 -0.756192 -0.241759
40 1 0 -1.288512 0.740210 -2.658385
41 1 0 0.359728 0.059490 -2.722815
42 1 0 -1.052677 -1.030119 -2.680213
43 1 0 -5.803912 -1.715596 0.155620
44 8 0 -5.418947 -0.827506 -1.674995
45 6 0 -6.510153 0.311407 0.159130
46 1 0 -6.371041 -0.827615 -1.868466
47 8 0 -6.224730 1.243264 0.948365
48 8 0 -7.589449 0.135618 -0.486194
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1672227 0.0799848
0.0605701
Leave Link 202 at Thu Oct 20 15:03:49 2022, MaxMem= 27487764480 cpu:
1.5 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2734.7931440827 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4026
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.41D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 242
GePol: Fraction of low-weight points (<1% of avg) = 6.01%
GePol: Cavity surface area = 519.329 Ang**2
GePol: Cavity volume = 548.517 Ang**3
Leave Link 301 at Thu Oct 20 15:03:49 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.70D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:03:50 2022, MaxMem= 27487764480 cpu:
7.8 elap: 1.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:03:50 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Lowest energy guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999993 -0.003322 0.001349 -0.000513 Ang= -0.42 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999991 0.004012 -0.001038 0.000582 Ang= 0.48 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 4.88D-01
Max alpha theta= 11.246 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 15:03:51 2022, MaxMem= 27487764480 cpu:
4.9 elap: 0.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 600000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 48626028.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1087.
Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3120 2770.
Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1087.
Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2792 1801.
E= -1732.77794691575
DIIS: error= 1.29D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.77794691575 IErMin= 1 ErrMin= 1.29D-03
ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 3.93D-04
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 87.412 Goal= None Shift= 0.000
GapD= 87.412 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.47D-05 MaxDP=6.95D-03 OVMax= 7.89D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 7.47D-05 CP: 1.00D+00
E= -1732.77793356073 Delta-E= 0.000013355019 Rises=F Damp=F
DIIS: error= 1.14D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1732.77794691575 IErMin= 2 ErrMin= 1.14D-03
ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 3.93D-04
IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01
Coeff-Com: 0.549D+00 0.451D+00
Coeff-En: 0.511D+00 0.489D+00
Coeff: 0.519D+00 0.481D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.51D-05 MaxDP=5.43D-03 DE= 1.34D-05 OVMax= 6.02D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 3.52D-05 CP: 1.00D+00 6.23D-01
E= -1732.77828499026 Delta-E= -0.000351429532 Rises=F Damp=F
DIIS: error= 5.04D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.77828499026 IErMin= 3 ErrMin= 5.04D-04
ErrMax= 5.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-05 BMatP= 3.93D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03
Coeff-Com: 0.495D-01 0.274D+00 0.676D+00
Coeff-En: 0.000D+00 0.136D+00 0.864D+00
Coeff: 0.492D-01 0.273D+00 0.677D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.66D-05 MaxDP=2.09D-03 DE=-3.51D-04 OVMax= 3.12D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 8.74D-06 CP: 1.00D+00 7.43D-01 6.91D-01
E= -1732.77833359008 Delta-E= -0.000048599817 Rises=F Damp=F
DIIS: error= 2.46D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.77833359008 IErMin= 4 ErrMin= 2.46D-04
ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 7.70D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03
Coeff-Com: -0.622D-02 0.147D+00 0.436D+00 0.423D+00
Coeff-En: 0.000D+00 0.000D+00 0.615D-01 0.938D+00
Coeff: -0.620D-02 0.146D+00 0.435D+00 0.425D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.90D-06 MaxDP=6.15D-04 DE=-4.86D-05 OVMax= 1.16D-03
Cycle 5 Pass 1 IDiag 1:
RMSU= 2.49D-06 CP: 1.00D+00 7.38D-01 7.51D-01 4.40D-01
E= -1732.77834196403 Delta-E= -0.000008373956 Rises=F Damp=F
DIIS: error= 4.55D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.77834196403 IErMin= 5 ErrMin= 4.55D-05
ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 1.09D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.679D-02 0.595D-01 0.185D+00 0.240D+00 0.523D+00
Coeff: -0.679D-02 0.595D-01 0.185D+00 0.240D+00 0.523D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.39D-06 MaxDP=1.49D-04 DE=-8.37D-06 OVMax= 2.35D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 9.53D-07 CP: 1.00D+00 7.39D-01 7.52D-01 4.71D-01 6.10D-01
E= -1732.77834231873 Delta-E= -0.000000354697 Rises=F Damp=F
DIIS: error= 7.16D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.77834231873 IErMin= 6 ErrMin= 7.16D-06
ErrMax= 7.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 4.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-02 0.143D-01 0.452D-01 0.761D-01 0.251D+00 0.616D+00
Coeff: -0.256D-02 0.143D-01 0.452D-01 0.761D-01 0.251D+00 0.616D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.08D-07 MaxDP=3.34D-05 DE=-3.55D-07 OVMax= 4.44D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 2.68D-07 CP: 1.00D+00 7.39D-01 7.51D-01 4.84D-01 6.82D-01
CP: 7.74D-01
E= -1732.77834234246 Delta-E= -0.000000023728 Rises=F Damp=F
DIIS: error= 2.17D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.77834234246 IErMin= 7 ErrMin= 2.17D-06
ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 2.82D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.642D-03 0.208D-02 0.680D-02 0.176D-01 0.769D-01 0.300D+00
Coeff-Com: 0.597D+00
Coeff: -0.642D-03 0.208D-02 0.680D-02 0.176D-01 0.769D-01 0.300D+00
Coeff: 0.597D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.50D-07 MaxDP=1.58D-05 DE=-2.37D-08 OVMax= 2.83D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.10D-07 CP: 1.00D+00 7.39D-01 7.52D-01 4.83D-01 6.85D-01
CP: 8.28D-01 6.91D-01
E= -1732.77834234499 Delta-E= -0.000000002532 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.77834234499 IErMin= 8 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-10 BMatP= 2.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.618D-04-0.130D-02-0.407D-02-0.333D-02-0.421D-03 0.618D-01
Coeff-Com: 0.344D+00 0.603D+00
Coeff: 0.618D-04-0.130D-02-0.407D-02-0.333D-02-0.421D-03 0.618D-01
Coeff: 0.344D+00 0.603D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.84D-08 MaxDP=4.92D-06 DE=-2.53D-09 OVMax= 1.06D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 3.02D-08 CP: 1.00D+00 7.39D-01 7.52D-01 4.85D-01 6.89D-01
CP: 8.42D-01 8.04D-01 6.91D-01
E= -1732.77834234560 Delta-E= -0.000000000605 Rises=F Damp=F
DIIS: error= 2.47D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.77834234560 IErMin= 9 ErrMin= 2.47D-07
ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 5.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.834D-04-0.875D-03-0.276D-02-0.328D-02-0.624D-02 0.829D-02
Coeff-Com: 0.134D+00 0.311D+00 0.560D+00
Coeff: 0.834D-04-0.875D-03-0.276D-02-0.328D-02-0.624D-02 0.829D-02
Coeff: 0.134D+00 0.311D+00 0.560D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.53D-08 MaxDP=1.10D-06 DE=-6.05D-10 OVMax= 1.94D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 1.02D-08 CP: 1.00D+00 7.39D-01 7.52D-01 4.84D-01 6.90D-01
CP: 8.45D-01 8.15D-01 7.50D-01 7.28D-01
E= -1732.77834234562 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 4.78D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.77834234562 IErMin=10 ErrMin= 4.78D-08
ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 4.40D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.277D-04-0.209D-03-0.657D-03-0.984D-03-0.251D-02-0.411D-02
Coeff-Com: 0.150D-01 0.571D-01 0.240D+00 0.696D+00
Coeff: 0.277D-04-0.209D-03-0.657D-03-0.984D-03-0.251D-02-0.411D-02
Coeff: 0.150D-01 0.571D-01 0.240D+00 0.696D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.87D-09 MaxDP=2.98D-07 DE=-2.00D-11 OVMax= 6.76D-07

Error on total polarization charges = 0.01263

SCF Done: E(RB3LYP) = -1732.77834235 A.U. after 10 cycles
NFock= 10 Conv=0.49D-08 -V/T= 2.0079
KE= 1.719254458562D+03 PE=-9.554008051319D+03 EE= 3.367182106329D+03
Leave Link 502 at Thu Oct 20 15:05:25 2022, MaxMem= 27487764480 cpu:
729.1 elap: 94.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 289
Leave Link 701 at Thu Oct 20 15:05:33 2022, MaxMem= 27487764480 cpu:
48.3 elap: 8.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:05:33 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:06:01 2022, MaxMem= 27487764480 cpu:
212.0 elap: 27.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.43570273D+01-7.46802168D-01-2.38926150D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000095465 0.000125123 0.000170026
2 6 -0.000380158 -0.000171784 -0.000070294
3 6 0.000193535 0.000355122 0.000370373
4 6 0.000519768 -0.000188337 0.000402895
5 6 -0.000342032 -0.000090447 -0.000019562
6 6 0.000138173 -0.000014289 -0.000179854
7 1 0.000025082 -0.000008254 -0.000033391
8 1 0.000058303 0.000037823 -0.000042091
9 1 -0.000054742 0.000032032 -0.000129223
10 1 0.000054536 -0.000002161 -0.000007591
11 1 -0.000020123 -0.000031614 -0.000032909
12 7 0.000057198 -0.000195966 -0.000163279
13 1 0.000168444 -0.000037612 0.000233461
14 6 -0.000313196 0.000224583 -0.002337472
15 7 -0.000170375 0.000130146 0.001382393
16 1 -0.000128691 0.000011909 -0.000041767
17 6 0.000264906 0.000006167 -0.000345325
18 6 -0.000199934 0.000046049 -0.000173870
19 6 -0.000001086 -0.000294576 0.000053050
20 6 0.000186770 -0.000169833 -0.000171763
21 1 0.000060668 0.000093478 0.000034487
22 16 -0.000213818 0.000057619 0.000102994
23 1 0.000036038 0.000095612 0.000008011
24 1 -0.000059183 0.000062073 0.000075782
25 8 0.000155274 0.000495105 0.002126517
26 1 -0.000187385 -0.004249778 0.002246012
27 8 0.000170845 -0.000307219 0.001086882
28 6 -0.000036435 0.004864662 -0.000853048
29 6 0.000086215 -0.002359042 0.000692069
30 6 -0.000153369 0.001003388 -0.003864384
31 6 -0.000357199 -0.000559819 -0.000676285
32 1 -0.000042457 0.000471297 -0.000086303
33 6 0.000513318 -0.002499689 0.000841252
34 8 -0.000029024 0.000883212 -0.001331602
35 6 0.002169525 0.001645114 0.000858855
36 1 0.000076197 0.000134302 0.000086465
37 1 0.000000511 -0.000682900 -0.000639349
38 6 -0.000032196 0.001140128 -0.000589618
39 6 -0.002820839 0.000655737 -0.000155869
40 1 -0.000232624 0.000051800 0.000103516
41 1 0.000037170 0.000720124 0.000528191
42 1 0.000233329 0.000052365 0.000076791
43 1 -0.000281582 -0.000263954 0.002076950
44 8 -0.005329030 0.000799357 0.001867217
45 6 0.009484324 -0.008656924 -0.005691356
46 1 0.004802364 0.001508932 -0.001732915
47 8 -0.006811421 0.004390534 -0.000151872
48 8 -0.001391058 0.000690408 0.004096802
-------------------------------------------------------------------
Cartesian Forces: Max 0.009484324 RMS 0.001794276
Leave Link 716 at Thu Oct 20 15:06:01 2022, MaxMem= 27487764480 cpu:
1.2 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:06:14 2022, MaxMem= 27487764480 cpu:
92.9 elap: 13.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.383248 -0.019248 -1.192022
2 6 0 3.106426 -0.546199 -0.989169
3 6 0 2.534183 -0.513850 0.285216
4 6 0 3.243376 0.036258 1.357335
5 6 0 4.521519 0.560089 1.153165
6 6 0 5.091023 0.533770 -0.122288
7 1 0 4.825491 -0.042918 -2.183238
8 1 0 2.547205 -0.983028 -1.810582
9 1 0 2.788513 0.050038 2.342987
10 1 0 5.070023 0.987690 1.986733
11 1 0 6.084606 0.941979 -0.282462
12 7 0 1.234839 -1.077480 0.505011
13 1 0 1.174422 -2.034179 0.824244
14 6 0 0.092586 -0.332834 0.353397
15 7 0 -1.078289 -1.012004 0.604249
16 1 0 -1.049030 -1.995187 0.836207
17 6 0 -2.349521 -0.387287 0.478655
18 6 0 -3.111791 -0.378743 -0.736239
19 6 0 -2.992757 0.236388 1.515306
20 6 0 -4.311718 0.256471 -0.598521
21 1 0 -2.764604 -0.830026 -1.658284
22 16 0 -4.531998 0.853288 1.021543
23 1 0 -2.643517 0.362784 2.530128
24 1 0 -5.082753 0.414477 -1.339166
25 8 0 0.111668 0.855188 0.015970
26 1 0 0.192775 2.575930 -0.784744
27 8 0 0.246129 3.527466 -0.560464
28 6 0 0.195275 4.294182 -1.687809
29 6 0 0.234541 5.687253 -1.591342
30 6 0 0.102888 3.710775 -2.971509
31 6 0 0.184138 6.485758 -2.735172
32 1 0 0.307134 6.127395 -0.600633
33 6 0 0.048683 4.516207 -4.111658
34 8 0 0.071689 2.337743 -2.959447
35 6 0 0.089940 5.914700 -4.008828
36 1 0 0.229572 7.565534 -2.637809
37 1 0 -0.027817 4.073675 -5.095058
38 6 0 -0.021293 1.639468 -4.194859
39 6 0 0.017692 6.795075 -5.226882
40 1 0 0.837071 1.856846 -4.843015
41 1 0 -0.029120 0.575617 -3.951436
42 1 0 -0.943919 1.895434 -4.730941
43 1 0 -0.834879 7.492285 -5.105291
44 8 0 -0.207557 6.005903 -6.405434
45 6 0 1.253017 7.736233 -5.545293
46 1 0 0.042410 6.650909 -7.092020
47 8 0 2.112491 7.982330 -4.668392
48 8 0 1.210444 8.156151 -6.743935
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396102 0.000000
3 C 2.417830 1.397343 0.000000
4 C 2.793136 2.421589 1.398218 0.000000
5 C 2.419639 2.795704 2.419956 1.396329 0.000000
6 C 1.396820 2.420009 2.793027 2.418802 1.397072
7 H 1.085656 2.152737 3.400755 3.878790 3.404057
8 H 2.163918 1.085479 2.147711 3.399896 3.881098
9 H 3.878694 3.399975 2.148738 1.085633 2.163131
10 H 3.404419 3.881305 3.402980 2.153603 1.085604
11 H 2.155430 3.403479 3.879072 3.403213 2.156411
12 N 3.729913 2.453094 1.433277 2.449711 3.728806
13 H 4.292067 3.038946 2.109716 2.975141 4.247526
14 C 4.571262 3.306243 2.449247 3.327401 4.588288
15 N 5.834427 4.501977 3.660587 4.510297 5.842143
16 H 6.125985 4.764386 3.916295 4.777351 6.136848
17 C 6.946710 5.652178 4.889172 5.677320 6.968764
18 C 7.517485 6.225611 5.739220 6.703985 7.919512
19 C 7.861324 6.639644 5.711659 6.241343 7.529958
20 C 8.719558 7.471663 6.945556 7.807260 9.010364
21 H 7.208783 5.915849 5.652814 6.777922 7.932481
22 S 9.227285 8.021661 7.234788 7.825390 9.059219
23 H 7.960890 6.802466 5.711103 6.011453 7.298815
24 H 9.477075 8.252760 7.843349 8.760056 9.923455
25 O 4.524409 3.455831 2.795592 3.503926 4.563669
26 H 4.945794 4.275375 4.021659 4.510498 5.153360
27 O 5.485781 4.995981 4.720445 4.984974 5.479124
28 C 6.032462 5.691413 5.699166 6.057535 6.382082
29 C 7.066497 6.889576 6.874846 7.048513 7.224840
30 C 5.949885 5.574293 5.862159 6.488731 6.816455
31 C 7.894868 7.812600 7.977467 8.228220 8.309368
32 H 7.399031 7.247334 7.060497 7.039681 7.199426
33 C 6.919760 6.687876 7.128232 7.757957 7.960873
34 O 5.221947 4.626958 4.972253 5.830183 6.314635
35 C 7.847205 7.743432 8.107984 8.561305 8.657767
36 H 8.767682 8.763248 8.895603 9.040696 9.048124
37 H 7.172391 6.930009 7.520411 8.284613 8.490114
38 C 5.582862 4.983594 5.589124 6.637409 7.099547
39 C 9.042852 9.021795 9.494016 9.971888 9.993223
40 H 5.424468 5.077078 5.899080 6.895592 7.156180
41 H 5.238055 4.457033 5.070176 6.259647 6.838531
42 H 6.675977 6.030566 6.562292 7.619519 8.141060
43 H 9.948148 9.853607 10.222835 10.676612 10.766365
44 O 9.195521 9.124058 9.735970 10.382975 10.447654
45 C 9.428510 9.632863 10.183324 10.530784 10.346472
46 H 9.906757 9.921257 10.581413 11.197829 11.186759
47 O 9.014807 9.341327 9.843838 10.036352 9.735687
48 O 10.379190 10.603913 11.239670 11.648865 11.446728
6 7 8 9 10
6 C 0.000000
7 H 2.156523 0.000000
8 H 3.409109 2.492643 0.000000
9 H 3.407804 4.964336 4.286909 0.000000
10 H 2.157418 4.302395 4.966683 2.492267 0.000000
11 H 1.086046 2.483614 4.307436 4.307293 2.486105
12 N 4.226084 4.603236 2.663305 2.657697 4.600985
13 H 4.778081 5.132288 3.151469 3.042340 5.065450
14 C 5.095259 5.377635 3.336272 3.372400 5.402449
15 N 6.401382 6.600290 4.356197 4.370732 6.611489
16 H 6.709292 6.887554 4.578522 4.602180 6.903917
17 C 7.521381 7.660617 5.438146 5.483281 7.695096
18 C 8.276218 8.075087 5.791684 6.669263 8.730624
19 C 8.253342 8.653452 6.575689 5.843189 8.111419
20 C 9.418877 9.278446 7.074622 7.688196 9.758857
21 H 8.119736 7.648834 5.316195 6.900854 8.830154
22 S 9.696029 9.931586 7.842710 7.482065 9.651345
23 H 8.178488 8.841182 6.899027 5.444243 7.757866
24 H 10.246988 9.954646 7.771198 8.697580 10.699021
25 O 4.991633 5.278564 3.556286 3.637137 5.337297
26 H 5.348093 5.502381 4.388834 4.785465 5.830192
27 O 5.712023 6.029228 5.215583 5.194828 6.017360
28 C 6.368666 6.363551 5.778892 6.401949 6.942501
29 C 7.232007 7.366276 7.063224 7.333478 7.633505
30 C 6.564519 6.083959 5.417954 6.989810 7.528067
31 C 8.144375 8.029346 7.888075 8.601683 8.740539
32 H 7.375842 7.809798 7.552484 7.194192 7.469681
33 C 7.563073 6.879122 6.463680 8.313589 8.651859
34 O 6.041316 5.372958 4.298324 6.382047 7.160355
35 C 8.310863 7.826330 7.645201 9.056606 9.220814
36 H 8.911075 8.900430 8.895710 9.372256 9.385328
37 H 7.966297 6.998544 6.556582 8.913241 9.255433
38 C 6.629041 5.510749 4.377151 7.291414 8.034824
39 C 9.539366 8.895889 8.863884 10.510750 10.549313
40 H 6.490910 5.156648 4.492783 7.662330 8.082004
41 H 6.393747 5.203495 3.694602 6.916288 7.837915
42 H 7.714554 6.598037 5.385350 8.208349 9.061934
43 H 10.409974 9.866989 9.701780 11.135207 11.290458
44 O 9.874063 8.930103 8.806051 10.999255 11.111426
45 C 9.798711 9.196802 9.573323 11.120265 10.809430
46 H 10.558648 9.580257 9.614811 11.837733 11.822550
47 O 9.220616 8.828418 9.419857 10.608378 10.097657
48 O 10.816922 10.054515 10.471367 12.278905 11.937661
11 12 13 14 15
11 H 0.000000
12 N 5.312115 0.000000
13 H 5.847412 1.010364 0.000000
14 C 6.159040 1.371943 2.070421 0.000000
15 N 7.477391 2.316182 2.483535 1.376643 0.000000
16 H 7.795327 2.483533 2.223825 2.073598 1.010599
17 C 8.572091 3.650301 3.905107 2.445923 1.421997
18 C 9.301824 4.574071 4.852545 3.384884 2.516557
19 C 9.280536 4.540872 4.795667 3.345652 2.460426
20 C 10.423693 5.810465 6.113025 4.544372 3.675697
21 H 9.129152 4.553748 4.809247 3.529531 2.827690
22 S 10.696755 6.103366 6.398408 4.820796 3.947348
23 H 9.188377 4.606203 4.819972 3.564871 2.837074
24 H 11.229639 6.748251 7.058931 5.496124 4.674125
25 O 5.981018 2.288204 3.182954 1.235159 2.290956
26 H 6.134798 4.012077 4.980520 3.125109 4.051935
27 O 6.391388 4.828903 5.806121 3.969966 4.870054
28 C 6.920729 5.894395 6.878757 5.058294 5.918708
29 C 7.645525 7.152405 8.144873 6.328002 7.171066
30 C 7.118859 6.024524 6.968532 5.235063 6.040354
31 C 8.459598 8.294897 9.286519 7.486043 8.304330
32 H 7.769746 7.348013 8.330291 6.533817 7.371713
33 C 7.991884 7.349145 8.278767 6.591801 7.353297
34 O 6.728267 5.001913 5.886089 4.255273 5.024260
35 C 8.634222 8.400959 9.365862 7.619757 8.403837
36 H 9.148802 9.251463 10.248563 8.446910 9.262592
37 H 8.386317 7.712941 8.590076 7.008386 7.710365
38 C 7.285283 5.572113 6.333784 4.958788 5.583815
39 C 9.773099 9.813926 10.766145 9.052746 9.805802
40 H 7.012293 6.113090 6.882711 5.687851 6.447604
41 H 7.139555 4.918357 5.573748 4.401327 4.937161
42 H 8.372467 6.403155 7.126662 5.647124 6.077459
43 H 10.679207 10.449884 11.399570 9.585925 10.246025
44 O 10.135355 10.000453 10.900506 9.271001 9.957151
45 C 9.859185 10.690558 11.663539 10.062355 10.944565
46 H 10.745701 10.902511 11.805907 10.208301 10.918276
47 O 9.196773 10.469695 11.462089 9.921711 10.903205
48 O 10.842157 11.739155 12.693364 11.121358 11.970346
16 17 18 19 20
16 H 0.000000
17 C 2.098681 0.000000
18 C 3.056217 1.434258 0.000000
19 C 3.036310 1.370171 2.337094 0.000000
20 C 4.215869 2.329153 1.364657 2.491651 0.000000
21 H 3.243961 2.221445 1.083679 3.355736 2.167287
22 S 4.503247 2.568455 2.573847 1.730211 1.740495
23 H 3.312369 2.203992 3.382055 1.080652 3.547202
24 H 5.177804 3.379032 2.208486 3.542288 1.080747
25 O 3.185067 2.795581 3.532576 3.502625 4.505820
26 H 5.006463 4.103669 4.433126 4.572888 5.070013
27 O 5.841902 4.810661 5.154124 5.062647 5.610244
28 C 6.890219 5.752017 5.803309 6.073647 6.148386
29 C 8.158458 6.918258 6.980361 7.055398 7.151752
30 C 6.955834 5.891694 5.661692 6.464202 6.087039
31 C 9.284497 7.999179 7.872754 8.198405 7.973833
32 H 8.359428 7.117848 7.351005 7.076047 7.470043
33 C 8.251340 7.132084 6.733691 7.696099 7.035665
34 O 5.868329 5.010847 4.738829 5.816351 5.396288
35 C 9.345477 8.111936 7.782567 8.500724 7.938535
36 H 10.252366 8.922524 8.825657 9.019321 8.843326
37 H 8.547156 7.507115 6.952283 8.198327 7.289836
38 C 6.291152 5.600903 5.058301 6.588188 5.766635
39 C 10.731619 9.473287 9.023481 9.876046 9.105979
40 H 7.116818 6.596262 6.120211 7.597481 6.861994
41 H 5.529085 5.092852 4.555343 6.227639 5.448352
42 H 6.792726 5.858875 5.082243 6.779806 5.577200
43 H 11.196401 9.775595 9.285797 10.056679 9.206323
44 O 10.824366 9.635952 9.018761 10.187383 9.144416
45 C 11.862694 10.735819 10.393815 11.141200 10.553846
46 H 11.781469 10.610026 9.988040 11.155464 10.100138
47 O 11.825679 10.791299 10.614260 11.149050 10.840813
48 O 12.869089 11.740081 11.296838 12.190349 11.430894
21 22 23 24 25
21 H 0.000000
22 S 3.624734 0.000000
23 H 4.356633 2.466330 0.000000
24 H 2.650366 2.463500 4.574273 0.000000
25 O 3.730418 4.751296 3.762246 5.386338 0.000000
26 H 4.594530 5.343561 4.891926 5.728042 1.899650
27 O 5.409017 5.699515 5.283656 6.220456 2.737046
28 C 5.917708 6.444179 6.426945 6.559821 3.838819
29 C 7.174558 7.274220 7.322548 7.492621 5.093859
30 C 5.528649 6.752175 7.001414 6.357752 4.132734
31 C 7.960871 8.251034 8.556274 8.157783 6.267164
32 H 7.678536 7.339268 7.192965 7.888837 5.311739
33 C 6.520418 7.794188 8.283248 7.130396 5.517639
34 O 4.446611 6.264649 6.434924 5.735202 3.324556
35 C 7.691867 8.502048 9.002972 8.008515 6.465148
36 H 8.967162 9.006533 9.318896 9.002494 7.217007
37 H 6.583898 8.250536 8.874462 7.283464 6.041583
38 C 4.478658 6.940849 7.330173 5.939190 4.285307
39 C 8.866693 9.749222 10.422457 9.046597 7.923294
40 H 5.507619 8.014179 8.289147 7.028635 5.013908
41 H 3.836307 6.714426 6.992213 5.691145 3.979735
42 H 4.492688 6.859405 7.613197 5.552236 4.972881
43 H 9.212305 9.761304 10.601914 9.073230 8.436487
44 O 8.706541 10.020490 10.845412 8.983243 8.238094
45 C 10.228926 11.133942 11.608753 10.556591 8.920712
46 H 9.662774 10.971213 11.804255 9.912402 9.171624
47 O 10.512109 11.284850 11.510682 10.960278 8.760291
48 O 11.064188 12.108266 12.712114 11.346779 10.010379
26 27 28 29 30
26 H 0.000000
27 O 0.979066 0.000000
28 C 1.941114 1.364312 0.000000
29 C 3.214448 2.393225 1.396959 0.000000
30 C 2.465339 2.422243 1.413077 2.414261 0.000000
31 C 4.369325 3.672151 2.429012 1.395886 2.786213
32 H 3.558073 2.600955 2.134276 1.086509 3.391581
33 C 3.854063 3.691555 2.438407 2.785297 1.396996
34 O 2.191056 2.683466 2.336662 3.621802 1.373440
35 C 4.642487 4.196963 2.832721 2.432464 2.435874
36 H 5.322721 4.541105 3.406673 2.150130 3.871249
37 H 4.568448 4.575581 3.421658 3.866328 2.158296
38 C 3.542834 4.104252 3.657829 4.819576 2.408801
39 C 6.128983 5.701308 4.337170 3.806763 3.821893
40 H 4.171542 4.634699 4.038296 5.060478 2.734705
41 H 3.752123 4.504205 4.359138 5.636344 3.287385
42 H 4.162646 4.633857 4.038863 5.061990 2.736215
43 H 6.625236 6.127302 4.792522 4.092632 4.442099
44 O 6.596752 6.364917 5.034705 4.844839 4.141959
45 C 7.100399 6.601217 5.276999 4.568297 4.914414
46 H 7.510645 7.242833 5.897714 5.587754 5.062277
47 O 6.928001 6.340678 5.114884 4.273443 5.016383
48 O 8.227180 7.783955 6.442809 5.796297 5.934580
31 32 33 34 35
31 C 0.000000
32 H 2.167905 0.000000
33 C 2.406697 3.871695 0.000000
34 O 4.155595 4.470000 2.464514 0.000000
35 C 1.398993 3.421726 1.402874 3.727755 0.000000
36 H 1.085109 2.494864 3.391658 5.240055 2.150453
37 H 3.381144 4.952759 1.081094 2.753942 2.140826
38 C 5.065512 5.759151 2.878793 1.422138 4.280723
39 C 2.516346 4.683136 2.537306 5.001198 1.504638
40 H 5.127977 6.042866 2.868561 2.089234 4.209543
41 H 6.037760 6.493319 3.944614 2.024671 5.340718
42 H 5.130953 6.044343 2.870057 2.089328 4.212459
43 H 2.769288 4.843456 3.259605 5.656484 2.132204
44 O 3.722165 5.828841 2.747046 5.040655 2.416721
45 C 3.256220 5.285142 3.724821 6.101297 2.651689
46 H 4.362279 6.517841 3.665999 5.973476 3.170226
47 O 3.113778 4.821490 4.072255 6.240732 2.966620
48 O 4.462477 6.532380 4.639802 7.033704 3.709507
36 37 38 39 40
36 H 0.000000
37 H 4.277547 0.000000
38 C 6.132341 2.595335 0.000000
39 C 2.709576 2.724971 5.258030 0.000000
40 H 6.149887 2.392882 1.097336 5.020442 0.000000
41 H 7.116985 3.680256 1.091373 6.349064 1.785147
42 H 6.156973 2.390933 1.097334 5.017682 1.784930
43 H 2.688287 3.512599 5.978819 1.108045 5.884078
44 O 4.101041 2.341559 4.897662 1.436146 4.554895
45 C 3.087077 3.906095 6.373232 1.585305 5.935772
46 H 4.550996 3.261123 5.788967 1.870864 5.354675
47 O 2.800424 4.476667 6.708888 2.471775 6.259293
48 O 4.262771 4.573697 7.105078 2.361490 6.590459
41 42 43 44 45
41 H 0.000000
42 H 1.785049 0.000000
43 H 7.058394 5.610416 0.000000
44 O 5.961707 4.499123 2.072013 0.000000
45 C 7.447058 6.293221 2.147656 2.422223 0.000000
46 H 6.839412 5.400193 2.329086 0.974636 2.244073
47 O 7.743380 6.811451 3.019605 3.508020 1.252284
48 O 8.173070 6.920261 2.703557 2.597860 1.270782
46 47 48
46 H 0.000000
47 O 3.454257 0.000000
48 O 1.936807 2.269754 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=2 Diff= 4.86D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.713431 4.499720 -0.989511
2 6 0 2.410825 3.311804 -1.216659
3 6 0 3.249387 2.796134 -0.224961
4 6 0 3.397440 3.474165 0.988862
5 6 0 2.701475 4.663737 1.213106
6 6 0 1.857935 5.175868 0.224181
7 1 0 1.060409 4.897795 -1.760061
8 1 0 2.311316 2.778592 -2.156898
9 1 0 4.056285 3.064626 1.748336
10 1 0 2.817038 5.188054 2.156648
11 1 0 1.315236 6.100405 0.397978
12 7 0 3.988564 1.591386 -0.462621
13 1 0 4.934738 1.669135 -0.808372
14 6 0 3.464699 0.356923 -0.172979
15 7 0 4.296085 -0.704265 -0.451948
16 1 0 5.197139 -0.538047 -0.878308
17 6 0 3.897719 -2.049860 -0.222264
18 6 0 3.235550 -2.858926 -1.204119
19 6 0 4.140292 -2.722667 0.946435
20 6 0 2.983187 -4.123793 -0.758346
21 1 0 2.968580 -2.496712 -2.189963
22 16 0 3.554059 -4.348760 0.870401
23 1 0 4.626932 -2.348918 1.835987
24 1 0 2.500527 -4.940252 -1.276467
25 8 0 2.333503 0.207519 0.299983
26 1 0 0.494761 0.030525 0.743122
27 8 0 -0.109495 -0.029924 1.511100
28 6 0 -1.395438 -0.228469 1.100885
29 6 0 -2.418885 -0.365532 2.041770
30 6 0 -1.728021 -0.300355 -0.270613
31 6 0 -3.739712 -0.568458 1.638367
32 1 0 -2.154552 -0.307466 3.094033
33 6 0 -3.051439 -0.507783 -0.667015
34 8 0 -0.653823 -0.153174 -1.113687
35 6 0 -4.075392 -0.643298 0.282307
36 1 0 -4.520906 -0.658855 2.386047
37 1 0 -3.308888 -0.569092 -1.715217
38 6 0 -0.867480 -0.208695 -2.518587
39 6 0 -5.502808 -0.881678 -0.129508
40 1 0 -1.547718 0.585351 -2.851626
41 1 0 0.107876 -0.068286 -2.987693
42 1 0 -1.279675 -1.179103 -2.822800
43 1 0 -5.857705 -1.811156 0.358226
44 8 0 -5.593891 -1.054003 -1.552366
45 6 0 -6.587128 0.206539 0.261932
46 1 0 -6.550911 -0.919637 -1.678757
47 8 0 -6.344095 1.064274 1.141386
48 8 0 -7.649924 0.057946 -0.418709
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1683814 0.0769696
0.0590053
Leave Link 202 at Thu Oct 20 15:06:15 2022, MaxMem= 27487764480 cpu:
1.5 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2716.6428308697 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4035
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.68D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 234
GePol: Fraction of low-weight points (<1% of avg) = 5.80%
GePol: Cavity surface area = 520.862 Ang**2
GePol: Cavity volume = 548.636 Ang**3
Leave Link 301 at Thu Oct 20 15:06:15 2022, MaxMem= 27487764480 cpu:
2.0 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.73D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 519 519 519 519 519 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:06:16 2022, MaxMem= 27487764480 cpu:
7.3 elap: 1.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:06:17 2022, MaxMem= 27487764480 cpu:
2.9 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999856 0.004637 -0.001724 -0.016222 Ang= 1.94 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84316051405
Leave Link 401 at Thu Oct 20 15:06:20 2022, MaxMem= 27487764480 cpu:
26.8 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 600000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 48843675.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1661.
Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3707 378.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1661.
Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2089 1491.
E= -1732.73135686127
DIIS: error= 4.44D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.73135686127 IErMin= 1 ErrMin= 4.44D-03
ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-02 BMatP= 2.80D-02
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.864 Goal= None Shift= 0.000
GapD= 1.864 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.52D-04 MaxDP=3.15D-02 OVMax= 3.90D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 5.52D-04 CP: 9.99D-01
E= -1732.78094572814 Delta-E= -0.049588866872 Rises=F Damp=F
DIIS: error= 7.53D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.78094572814 IErMin= 2 ErrMin= 7.53D-04
ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 2.80D-02
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03
Coeff-Com: -0.612D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.608D-01 0.106D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=8.41D-05 MaxDP=5.38D-03 DE=-4.96D-02 OVMax= 9.12D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 7.43D-05 CP: 9.99D-01 1.07D+00
E= -1732.78113676743 Delta-E= -0.000191039295 Rises=F Damp=F
DIIS: error= 1.67D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.78113676743 IErMin= 2 ErrMin= 7.53D-04
ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-04 BMatP= 4.53D-04
IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01
Coeff-Com: -0.454D-01 0.624D+00 0.422D+00
Coeff-En: 0.000D+00 0.354D+00 0.646D+00
Coeff: -0.893D-02 0.407D+00 0.602D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=7.04D-05 MaxDP=5.99D-03 DE=-1.91D-04 OVMax= 1.24D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 4.27D-05 CP: 9.99D-01 1.09D+00 2.54D-01
E= -1732.78131103859 Delta-E= -0.000174271152 Rises=F Damp=F
DIIS: error= 1.49D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.78131103859 IErMin= 2 ErrMin= 7.53D-04
ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-04 BMatP= 4.53D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02
Coeff-Com: -0.133D-01 0.153D+00 0.428D+00 0.433D+00
Coeff-En: 0.000D+00 0.000D+00 0.416D+00 0.584D+00
Coeff: -0.131D-01 0.151D+00 0.427D+00 0.435D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=3.30D-05 MaxDP=3.11D-03 DE=-1.74D-04 OVMax= 6.86D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.02D-05 CP: 9.99D-01 1.09D+00 5.91D-01 5.55D-01
E= -1732.78162491350 Delta-E= -0.000313874914 Rises=F Damp=F
DIIS: error= 1.70D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.78162491350 IErMin= 5 ErrMin= 1.70D-04
ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-06 BMatP= 4.20D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
Coeff-Com: -0.372D-02 0.334D-01 0.228D+00 0.274D+00 0.469D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.371D-02 0.333D-01 0.227D+00 0.273D+00 0.470D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.50D-06 MaxDP=4.13D-04 DE=-3.14D-04 OVMax= 8.58D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 2.77D-06 CP: 9.99D-01 1.09D+00 5.99D-01 5.89D-01 5.58D-01
E= -1732.78163147396 Delta-E= -0.000006560460 Rises=F Damp=F
DIIS: error= 2.31D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.78163147396 IErMin= 6 ErrMin= 2.31D-05
ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 8.85D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.480D-03-0.115D-01 0.259D-01 0.444D-01 0.184D+00 0.757D+00
Coeff: 0.480D-03-0.115D-01 0.259D-01 0.444D-01 0.184D+00 0.757D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.41D-06 MaxDP=8.05D-05 DE=-6.56D-06 OVMax= 1.51D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.00D-06 CP: 9.99D-01 1.09D+00 6.02D-01 5.99D-01 6.15D-01
CP: 7.72D-01
E= -1732.78163168099 Delta-E= -0.000000207031 Rises=F Damp=F
DIIS: error= 1.25D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.78163168099 IErMin= 7 ErrMin= 1.25D-05
ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 2.84D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.495D-03-0.878D-02 0.205D-02 0.105D-01 0.812D-01 0.446D+00
Coeff-Com: 0.468D+00
Coeff: 0.495D-03-0.878D-02 0.205D-02 0.105D-01 0.812D-01 0.446D+00
Coeff: 0.468D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.66D-07 MaxDP=3.66D-05 DE=-2.07D-07 OVMax= 8.42D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 3.00D-07 CP: 9.99D-01 1.09D+00 6.03D-01 6.00D-01 6.19D-01
CP: 8.32D-01 5.58D-01
E= -1732.78163174098 Delta-E= -0.000000059987 Rises=F Damp=F
DIIS: error= 1.86D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.78163174098 IErMin= 8 ErrMin= 1.86D-06
ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 6.05D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.176D-03-0.282D-02-0.160D-02 0.457D-03 0.194D-01 0.131D+00
Coeff-Com: 0.210D+00 0.644D+00
Coeff: 0.176D-03-0.282D-02-0.160D-02 0.457D-03 0.194D-01 0.131D+00
Coeff: 0.210D+00 0.644D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.35D-07 MaxDP=9.59D-06 DE=-6.00D-08 OVMax= 2.37D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.01D-07 CP: 9.99D-01 1.09D+00 6.03D-01 6.00D-01 6.21D-01
CP: 8.35D-01 6.25D-01 8.25D-01
E= -1732.78163174307 Delta-E= -0.000000002095 Rises=F Damp=F
DIIS: error= 7.26D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.78163174307 IErMin= 9 ErrMin= 7.26D-07
ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 2.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-04-0.267D-04-0.127D-02-0.159D-02-0.324D-02-0.409D-02
Coeff-Com: 0.369D-01 0.367D+00 0.606D+00
Coeff: 0.118D-04-0.267D-04-0.127D-02-0.159D-02-0.324D-02-0.409D-02
Coeff: 0.369D-01 0.367D+00 0.606D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.82D-08 MaxDP=3.10D-06 DE=-2.10D-09 OVMax= 6.14D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 2.85D-08 CP: 9.99D-01 1.09D+00 6.03D-01 6.00D-01 6.21D-01
CP: 8.38D-01 6.24D-01 9.02D-01 7.14D-01
E= -1732.78163174361 Delta-E= -0.000000000540 Rises=F Damp=F
DIIS: error= 1.85D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.78163174361 IErMin=10 ErrMin= 1.85D-07
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 6.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.424D-05 0.149D-03-0.532D-03-0.817D-03-0.269D-02-0.935D-02
Coeff-Com: 0.601D-02 0.141D+00 0.296D+00 0.570D+00
Coeff: -0.424D-05 0.149D-03-0.532D-03-0.817D-03-0.269D-02-0.935D-02
Coeff: 0.601D-02 0.141D+00 0.296D+00 0.570D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.35D-08 MaxDP=9.84D-07 DE=-5.40D-10 OVMax= 1.18D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 9.48D-09 CP: 9.99D-01 1.09D+00 6.03D-01 6.00D-01 6.21D-01
CP: 8.38D-01 6.27D-01 9.12D-01 7.36D-01 7.20D-01
E= -1732.78163174366 Delta-E= -0.000000000044 Rises=F Damp=F
DIIS: error= 6.68D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.78163174366 IErMin=11 ErrMin= 6.68D-08
ErrMax= 6.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 3.27D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.378D-05 0.862D-04-0.139D-03-0.261D-03-0.109D-02-0.462D-02
Coeff-Com: -0.924D-03 0.330D-01 0.880D-01 0.302D+00 0.584D+00
Coeff: -0.378D-05 0.862D-04-0.139D-03-0.261D-03-0.109D-02-0.462D-02
Coeff: -0.924D-03 0.330D-01 0.880D-01 0.302D+00 0.584D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.45D-09 MaxDP=3.01D-07 DE=-4.37D-11 OVMax= 4.84D-07

Error on total polarization charges = 0.01279

SCF Done: E(RB3LYP) = -1732.78163174 A.U. after 11 cycles
NFock= 11 Conv=0.45D-08 -V/T= 2.0079
KE= 1.719206677840D+03 PE=-9.517605404716D+03 EE= 3.348974264262D+03
Leave Link 502 at Thu Oct 20 15:07:59 2022, MaxMem= 27487764480 cpu:
769.4 elap: 98.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 283
Leave Link 701 at Thu Oct 20 15:08:07 2022, MaxMem= 27487764480 cpu:
46.1 elap: 7.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:08:07 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:08:38 2022, MaxMem= 27487764480 cpu:
193.7 elap: 31.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.45007069D+01-2.71812305D-01-2.41158308D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000146983 0.000001750 -0.000008237
2 6 -0.000055668 0.000234975 -0.000421149
3 6 -0.000382148 -0.001469450 0.001708064
4 6 0.000553465 0.000241850 0.000167845
5 6 -0.000478247 -0.000260064 -0.000474646
6 6 0.000395889 0.000138088 0.000049703
7 1 -0.000024614 -0.000051722 -0.000091622
8 1 0.000124709 0.000032467 -0.000076710
9 1 0.000039753 0.000004249 -0.000064249
10 1 -0.000018357 -0.000009172 0.000125322
11 1 -0.000094606 -0.000055740 0.000074697
12 7 0.000598301 0.001336150 -0.001144302
13 1 0.000212056 -0.000168905 0.000305848
14 6 -0.000550390 0.000503338 -0.001837740
15 7 0.000190195 0.001835374 0.000974375
16 1 -0.000028879 -0.000055478 0.000051693
17 6 0.000067078 -0.001623704 -0.000615796
18 6 -0.000432438 0.000402946 -0.000443777
19 6 0.000248438 -0.000001353 0.000325645
20 6 0.000237492 -0.000030373 0.000331222
21 1 0.000033156 0.000062791 0.000036964
22 16 -0.000239499 0.000007920 -0.000097159
23 1 -0.000015583 0.000100867 0.000028633
24 1 0.000021888 -0.000015444 -0.000061397
25 8 -0.000330878 -0.001476637 0.000560816
26 1 0.000211891 0.001820773 0.002113460
27 8 -0.000214573 0.001232204 -0.002707005
28 6 -0.000084748 -0.000580082 -0.002969332
29 6 0.000207675 -0.003090291 0.002213387
30 6 0.000185572 0.002120535 0.000742143
31 6 -0.000354735 0.000612656 -0.000059337
32 1 -0.000031391 0.000549949 -0.000325368
33 6 0.000499711 -0.002301330 0.000607116
34 8 -0.000064016 -0.001788022 0.001068846
35 6 0.002957812 0.000274375 0.002966812
36 1 -0.000047152 -0.000205827 0.000254642
37 1 -0.000047153 -0.000577166 -0.000793545
38 6 -0.000099162 0.001942835 -0.002020694
39 6 -0.000805599 0.000655465 -0.007127970
40 1 -0.000280392 -0.000165326 0.000295193
41 1 0.000067779 0.000822394 0.000766408
42 1 0.000300211 -0.000160428 0.000243577
43 1 0.000825973 -0.000580225 0.002490946
44 8 -0.005399508 0.001100800 0.004797262
45 6 0.002773374 -0.002560355 -0.000795792
46 1 0.004577508 0.001668032 -0.002472492
47 8 -0.005964979 0.001206837 -0.001978832
48 8 0.000861770 -0.001682529 0.003286532
-------------------------------------------------------------------
Cartesian Forces: Max 0.007127970 RMS 0.001496602
Leave Link 716 at Thu Oct 20 15:08:38 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:08:51 2022, MaxMem= 27487764480 cpu:
83.4 elap: 12.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.490180 0.001416 -1.076662
2 6 0 3.177764 -0.465742 -0.982146
3 6 0 2.571086 -0.589896 0.271034
4 6 0 3.282079 -0.258940 1.428834
5 6 0 4.595118 0.204353 1.331632
6 6 0 5.199824 0.335581 0.078977
7 1 0 4.959100 0.099098 -2.051115
8 1 0 2.618393 -0.735269 -1.872360
9 1 0 2.800538 -0.366777 2.395646
10 1 0 5.145161 0.460871 2.231877
11 1 0 6.221562 0.695285 0.003691
12 7 0 1.236850 -1.102961 0.373620
13 1 0 1.122225 -2.090108 0.557583
14 6 0 0.133253 -0.288527 0.311983
15 7 0 -1.068448 -0.939101 0.478067
16 1 0 -1.083497 -1.944713 0.577805
17 6 0 -2.313311 -0.253577 0.432144
18 6 0 -3.073051 -0.063519 -0.770121
19 6 0 -2.938298 0.251667 1.542156
20 6 0 -4.251088 0.588202 -0.548600
21 1 0 -2.738243 -0.401995 -1.743528
22 16 0 -4.455942 0.977181 1.135583
23 1 0 -2.587541 0.234912 2.564225
24 1 0 -5.014798 0.867116 -1.260666
25 8 0 0.208440 0.934448 0.156728
26 1 0 0.240047 2.621716 -0.704000
27 8 0 0.238198 3.590073 -0.548648
28 6 0 0.154092 4.319410 -1.701597
29 6 0 0.094912 5.708855 -1.624668
30 6 0 0.118892 3.714313 -2.980014
31 6 0 -0.003467 6.485612 -2.780975
32 1 0 0.122669 6.172930 -0.642597
33 6 0 0.021465 4.491843 -4.131399
34 8 0 0.181352 2.344118 -2.962140
35 6 0 -0.044597 5.891438 -4.045970
36 1 0 -0.037100 7.566594 -2.697957
37 1 0 -0.011533 4.029765 -5.109946
38 6 0 0.147324 1.656044 -4.204968
39 6 0 -0.169370 6.737922 -5.285265
40 1 0 0.995524 1.933885 -4.842223
41 1 0 0.209456 0.595457 -3.960418
42 1 0 -0.785354 1.851235 -4.747935
43 1 0 -1.020965 7.433928 -5.153596
44 8 0 -0.404637 5.935717 -6.446264
45 6 0 1.045413 7.689018 -5.629541
46 1 0 0.075716 6.477297 -7.109691
47 8 0 1.599192 8.342478 -4.731981
48 8 0 1.199866 7.799648 -6.878388
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396283 0.000000
3 C 2.418441 1.397831 0.000000
4 C 2.793707 2.422080 1.398407 0.000000
5 C 2.419106 2.794903 2.419173 1.395764 0.000000
6 C 1.396696 2.420088 2.793502 2.419362 1.397153
7 H 1.085811 2.152881 3.401426 3.879514 3.403900
8 H 2.163198 1.085367 2.148839 3.400771 3.880192
9 H 3.879095 3.400231 2.148582 1.085466 2.163060
10 H 3.403899 3.880619 3.402186 2.152691 1.085721
11 H 2.155527 3.403610 3.879321 3.403253 2.156331
12 N 3.729226 2.451794 1.433160 2.451287 3.728916
13 H 4.288163 3.038843 2.105218 2.962638 4.233755
14 C 4.582053 3.312887 2.456732 3.341158 4.603352
15 N 5.848086 4.515153 3.662106 4.504849 5.840551
16 H 6.131113 4.772750 3.909682 4.756505 6.118284
17 C 6.973450 5.674251 4.898612 5.683468 6.981773
18 C 7.569719 6.267330 5.763451 6.727650 7.955497
19 C 7.880553 6.655298 5.716406 6.242327 7.536505
20 C 8.776841 7.515757 6.971498 7.834316 9.051959
21 H 7.270320 5.965141 5.681791 6.806513 7.975114
22 S 9.267106 8.052346 7.251366 7.841618 9.086110
23 H 7.962708 6.804881 5.705302 5.998787 7.287716
24 H 9.546093 8.304947 7.874936 8.794292 9.975456
25 O 4.552482 3.474831 2.814034 3.534074 4.599606
26 H 5.006844 4.270824 4.086427 4.701182 5.380899
27 O 5.588972 5.027783 4.856581 5.290609 5.829348
28 C 6.151201 5.705951 5.816736 6.367510 6.771771
29 C 7.224511 6.931267 7.028470 7.422701 7.700072
30 C 6.042890 5.551669 5.925267 6.725357 7.137696
31 C 8.071081 7.853492 8.124402 8.602691 8.804246
32 H 7.573055 7.315796 7.250192 7.459333 7.715199
33 C 7.033120 6.667658 7.190693 8.007355 8.315382
34 O 5.254454 4.560063 4.977217 5.972526 6.518927
35 C 8.004584 7.757859 8.214988 8.880732 9.098818
36 H 8.964195 8.820305 9.063436 9.449144 9.586325
37 H 7.263635 6.886213 7.547592 8.485076 8.794824
38 C 5.602186 4.906335 5.563584 6.725590 7.248738
39 C 9.208923 9.033987 9.595806 10.293090 10.448502
40 H 5.488762 5.041882 5.915849 7.025878 7.352880
41 H 5.195530 4.336716 4.988743 6.262192 6.884242
42 H 6.688149 5.937664 6.512670 7.690859 8.283890
43 H 10.111199 9.870922 10.330111 11.001126 11.218972
44 O 9.381247 9.147068 9.826528 10.676273 10.878499
45 C 9.575716 9.625243 10.280315 10.862474 10.820283
46 H 9.890499 9.766028 10.518897 11.338609 11.446866
47 O 9.554711 9.702469 10.284068 10.713176 10.581685
48 O 10.261511 10.343811 11.107607 11.759523 11.688484
6 7 8 9 10
6 C 0.000000
7 H 2.156655 0.000000
8 H 3.408551 2.491391 0.000000
9 H 3.408348 4.964887 4.287754 0.000000
10 H 2.157236 4.302269 4.965890 2.491802 0.000000
11 H 1.085819 2.484246 4.306841 4.307299 2.485639
12 N 4.226272 4.602111 2.662383 2.660014 4.601476
13 H 4.768630 5.130256 3.158912 3.027388 5.049234
14 C 5.110180 5.387325 3.338690 3.385585 5.419115
15 N 6.409003 6.618606 4.377082 4.355884 6.606414
16 H 6.702886 6.899373 4.601092 4.569481 6.878878
17 C 7.544470 7.692782 5.464839 5.479015 7.705730
18 C 8.325906 8.135283 5.835984 6.679304 8.765043
19 C 8.269036 8.677774 6.596194 5.834823 8.115527
20 C 9.475094 9.344749 7.119950 7.701039 9.799835
21 H 8.177924 7.719766 5.368540 6.914629 8.871101
22 S 9.734572 9.978431 7.875686 7.486688 9.677273
23 H 8.174940 8.847123 6.908421 5.424191 7.743138
24 H 10.315797 10.034604 7.823516 8.716110 10.751169
25 O 5.027782 5.304822 3.565533 3.664002 5.376032
26 H 5.517141 5.517950 4.276791 5.009492 6.111363
27 O 5.966855 6.060629 5.111372 5.557977 6.449922
28 C 6.670888 6.404787 5.625986 6.763980 7.434467
29 C 7.604907 7.437174 6.925031 7.771528 8.241316
30 C 6.825622 6.112302 5.222374 7.262523 7.938014
31 C 8.548476 8.120796 7.735688 9.034107 9.377343
32 H 7.769994 7.890907 7.447427 7.692183 8.131152
33 C 7.862390 6.928494 6.258594 8.598358 9.110009
34 O 6.202231 5.356954 4.075465 6.550951 7.427236
35 C 8.682551 7.909970 7.465209 9.420959 9.789586
36 H 9.350096 9.007992 8.755238 9.845576 10.082182
37 H 8.229833 7.036603 6.332774 9.141731 9.655613
38 C 6.754521 5.496940 4.155192 7.395908 8.236490
39 C 9.929416 8.990824 8.675721 10.876282 11.142398
40 H 6.667002 5.183306 4.310241 7.806271 8.332595
41 H 6.425575 5.143046 3.454533 6.931028 7.919837
42 H 7.837004 6.583432 5.152129 8.295116 9.264010
43 H 10.791875 9.959232 9.526134 11.508516 11.882333
44 O 10.264028 9.063836 8.634892 11.321393 11.665518
45 C 10.194083 9.258993 9.357312 11.505647 11.439227
46 H 10.754260 9.493053 9.269086 12.025699 12.213171
47 O 10.011008 9.296738 9.571923 11.318014 11.099051
48 O 10.959785 9.835287 9.995867 12.460351 12.345846
11 12 13 14 15
11 H 0.000000
12 N 5.312051 0.000000
13 H 5.836817 1.010663 0.000000
14 C 6.174984 1.372964 2.069802 0.000000
15 N 7.486020 2.313474 2.475922 1.376560 0.000000
16 H 7.788650 2.476741 2.210601 2.072220 1.010658
17 C 8.598137 3.650825 3.897626 2.449762 1.421877
18 C 9.357585 4.578628 4.844606 3.391455 2.518541
19 C 9.298747 4.542285 4.789691 3.352545 2.458973
20 C 10.487749 5.816184 6.104874 4.553208 3.676397
21 H 9.194286 4.557964 4.800839 3.533198 2.830580
22 S 10.741030 6.108639 6.392050 4.831258 3.947098
23 H 9.185236 4.605933 4.816087 3.570617 2.835137
24 H 11.308576 6.755383 7.050833 5.505557 4.675391
25 O 6.019821 2.292532 3.184905 1.235080 2.289954
26 H 6.323802 4.003511 4.956925 3.084337 3.973520
27 O 6.669746 4.885944 5.854033 3.974321 4.824405
28 C 7.270246 5.906014 6.864626 5.028719 5.822154
29 C 8.082281 7.190134 8.163419 6.302434 7.068962
30 C 7.433680 5.975184 6.871140 5.182680 5.917969
31 C 8.946130 8.311216 9.271253 7.448090 8.178136
32 H 8.223063 7.430524 8.409360 6.531597 7.297646
33 C 8.363852 7.285204 8.155998 6.527486 7.206264
34 O 6.928127 4.911592 5.738994 4.201549 4.916966
35 C 9.092002 8.372366 9.287586 7.564083 8.256600
36 H 9.679082 9.285404 10.256435 8.413779 9.137705
37 H 8.724649 7.613990 8.417787 6.932959 7.551992
38 C 7.451995 5.455515 6.137261 4.917763 5.490327
39 C 10.263066 9.771381 10.664952 8.988423 9.641630
40 H 7.233843 6.040339 6.735464 5.678773 6.389015
41 H 7.202051 4.766975 5.334580 4.363559 4.867038
42 H 8.544650 6.248753 6.879067 5.570026 5.931038
43 H 11.156214 10.417597 11.310088 9.531058 10.090862
44 O 10.628760 9.937217 10.760996 9.203501 9.780088
45 C 10.365235 10.647698 11.572281 9.988741 10.780339
46 H 11.036452 10.714872 11.544812 10.042954 10.671745
47 O 10.112984 10.743127 11.706657 10.103702 10.973086
48 O 11.092899 11.482571 12.373639 10.874634 11.645961
16 17 18 19 20
16 H 0.000000
17 C 2.096091 0.000000
18 C 3.051905 1.434841 0.000000
19 C 3.032218 1.370404 2.337547 0.000000
20 C 4.209285 2.329256 1.364398 2.491573 0.000000
21 H 3.241411 2.221743 1.083597 3.356042 2.167266
22 S 4.496885 2.569137 2.574326 1.730583 1.740616
23 H 3.310404 2.204449 3.382697 1.080710 3.547095
24 H 5.171216 3.379288 2.208414 3.542095 1.080778
25 O 3.183704 2.801158 3.552911 3.505362 4.528219
26 H 4.924131 4.009709 4.265147 4.556778 4.932507
27 O 5.800830 4.716545 4.935803 5.060291 5.400455
28 C 6.779862 5.617218 5.521971 6.052384 5.887013
29 C 8.050878 6.751342 6.639770 7.000718 6.801965
30 C 6.791788 5.770839 5.417023 6.464236 5.897548
31 C 9.138832 7.815126 7.507130 8.134173 7.602975
32 H 8.297008 6.956225 7.008722 7.014558 7.094207
33 C 8.051509 6.985422 6.451786 7.676491 6.806583
34 O 5.703080 4.948992 4.603564 5.865088 5.343682
35 C 9.157722 7.934846 7.440715 8.450307 7.619087
36 H 10.113878 8.725465 8.435175 8.938885 8.430622
37 H 8.318293 7.372920 6.705367 8.190875 7.115058
38 C 6.111896 5.586070 5.012572 6.672538 5.818534
39 C 10.516623 9.282581 8.664727 9.815913 8.770147
40 H 6.981586 6.599418 6.093024 7.685383 6.911801
41 H 5.359073 5.136128 4.624619 6.348612 5.615782
42 H 6.546878 5.796386 4.972207 6.838057 5.589362
43 H 10.991440 9.590015 8.923991 10.004706 8.860228
44 O 10.578259 9.447904 8.679277 10.126338 8.841580
45 C 11.656421 10.540866 10.033819 11.073273 10.212270
46 H 11.461745 10.387078 9.637798 11.076877 9.820925
47 O 11.883474 10.764201 10.401297 11.198877 10.576164
48 O 12.480429 11.429817 10.835042 12.041677 11.035581
21 22 23 24 25
21 H 0.000000
22 S 3.625175 0.000000
23 H 4.357189 2.466355 0.000000
24 H 2.650754 2.463014 4.573952 0.000000
25 O 3.752332 4.766178 3.755383 5.412555 0.000000
26 H 4.369629 5.304797 4.936940 5.567934 1.894393
27 O 5.120893 5.630168 5.378836 5.959482 2.747869
28 C 5.537059 6.361800 6.511291 6.231387 3.861903
29 C 6.736720 7.121658 7.396380 7.048693 5.097179
30 C 5.161018 6.734919 7.083050 6.116981 4.192233
31 C 7.482943 8.093626 8.620897 7.680643 6.284141
32 H 7.254413 7.149924 7.272483 7.411292 5.299809
33 C 6.104717 7.755071 8.352231 6.836937 5.574769
34 O 4.189295 6.337535 6.531174 5.663614 3.422754
35 C 7.222484 8.393949 9.064079 7.596357 6.503726
36 H 8.467911 8.811501 9.378106 8.469138 7.224602
37 H 6.197436 8.250919 8.940337 7.060592 6.112874
38 C 4.315172 7.083247 7.437813 5.994900 4.421405
39 C 8.373854 9.632659 10.476220 8.610571 7.964819
40 H 5.385096 8.146651 8.401210 7.077395 5.158283
41 H 3.820791 6.919602 7.108034 5.886875 4.131079
42 H 4.232881 6.989489 7.702470 5.569356 5.087616
43 H 8.716610 9.645850 10.669805 8.615604 8.482583
44 O 8.229704 9.923938 10.883618 8.592713 8.305905
45 C 9.740720 11.003661 11.657609 10.116895 8.933400
46 H 9.167264 10.898245 11.817146 9.570713 9.140111
47 O 10.208330 11.195560 11.683150 10.567683 8.984018
48 O 10.447126 11.948136 12.678037 10.873861 9.879613
26 27 28 29 30
26 H 0.000000
27 O 0.980741 0.000000
28 C 1.970978 1.366858 0.000000
29 C 3.224768 2.380670 1.392831 0.000000
30 C 2.527585 2.437460 1.414825 2.411584 0.000000
31 C 4.393498 3.664129 2.425348 1.396451 2.781131
32 H 3.553684 2.587146 2.134949 1.086554 3.392393
33 C 3.910527 3.700847 2.439520 2.787510 1.392743
34 O 2.275897 2.716722 2.343393 3.621845 1.371734
35 C 4.684109 4.196132 2.829635 2.432181 2.429582
36 H 5.338960 4.528581 3.401984 2.149551 3.865742
37 H 4.632306 4.589241 3.424641 3.870121 2.157112
38 C 3.632891 4.137318 3.655192 4.804786 2.395369
39 C 6.172420 5.701808 4.335493 3.811665 3.813069
40 H 4.262481 4.663827 4.032650 5.041246 2.721439
41 H 3.835482 4.539683 4.355819 5.622783 3.270574
42 H 4.242464 4.658887 4.031701 5.040922 2.722915
43 H 6.674312 6.129132 4.795548 4.083429 4.456374
44 O 6.661217 6.379433 5.043460 4.852711 4.150133
45 C 7.112462 6.577873 5.251423 4.567658 4.865872
46 H 7.478328 7.170059 5.823237 5.538623 4.968921
47 O 7.127344 6.475951 5.239906 4.342145 5.165326
48 O 8.115128 7.662306 6.324939 5.761415 5.749416
31 32 33 34 35
31 C 0.000000
32 H 2.164796 0.000000
33 C 2.408190 3.874021 0.000000
34 O 4.149573 4.477000 2.450603 0.000000
35 C 1.398194 3.419089 1.403755 3.716076 0.000000
36 H 1.084687 2.488439 3.392975 5.233715 2.150196
37 H 3.384576 4.956650 1.082663 2.737093 2.144520
38 C 5.037382 5.752682 2.839544 1.420994 4.242721
39 C 2.522429 4.686029 2.532330 4.982512 1.505973
40 H 5.095581 6.030608 2.827934 2.089468 4.168704
41 H 6.010852 6.490275 3.904664 2.013744 5.302761
42 H 5.094873 6.029540 2.829114 2.089621 4.167099
43 H 2.750261 4.821528 3.284419 5.670468 2.135276
44 O 3.727957 5.832399 2.761328 5.038063 2.427550
45 C 3.265372 5.293353 3.676251 6.035692 2.631940
46 H 4.329448 6.474423 3.579831 5.856321 3.121552
47 O 3.134149 4.859025 4.204439 6.412716 3.029892
48 O 4.468052 6.533885 4.458267 6.792435 3.634906
36 37 38 39 40
36 H 0.000000
37 H 4.281064 0.000000
38 C 6.102434 2.545343 0.000000
39 C 2.719992 2.718412 5.205077 0.000000
40 H 6.114867 2.340630 1.096692 4.963067 0.000000
41 H 7.088819 3.628322 1.090187 6.295125 1.785181
42 H 6.117812 2.340052 1.096723 4.954581 1.785287
43 H 2.648727 3.550941 5.970656 1.107689 5.866315
44 O 4.104224 2.360705 4.862476 1.430665 4.532996
45 C 3.127460 3.844118 6.263605 1.580761 5.808950
46 H 4.545624 3.161804 5.629123 1.859173 5.160431
47 O 2.723362 4.619176 6.862512 2.451231 6.437906
48 O 4.365822 4.336691 6.782248 2.353744 6.212479
41 42 43 44 45
41 H 0.000000
42 H 1.785163 0.000000
43 H 7.049985 5.602368 0.000000
44 O 5.922407 4.439849 2.072556 0.000000
45 C 7.335079 6.181314 2.135770 2.417384 0.000000
46 H 6.673218 5.264958 2.438065 0.981928 2.144627
47 O 7.908413 6.915385 2.805075 3.570237 1.240683
48 O 7.835548 6.622956 2.835622 2.497078 1.263216
46 47 48
46 H 0.000000
47 O 3.384285 0.000000
48 O 1.750950 2.249709 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=2 Diff= 1.10D-01
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.054446 4.521809 -0.766198
2 6 0 2.553572 3.259858 -1.094772
3 6 0 3.480389 2.636789 -0.254100
4 6 0 3.916502 3.282106 0.907327
5 6 0 3.418616 4.545125 1.231443
6 6 0 2.486797 5.165522 0.395467
7 1 0 1.333058 5.003376 -1.419403
8 1 0 2.230627 2.752535 -1.998293
9 1 0 4.641636 2.789178 1.547202
10 1 0 3.758512 5.044196 2.133767
11 1 0 2.100212 6.148407 0.647443
12 7 0 4.021339 1.357453 -0.607113
13 1 0 4.905926 1.336060 -1.095463
14 6 0 3.420832 0.180871 -0.232844
15 7 0 4.100073 -0.954675 -0.612428
16 1 0 4.939498 -0.873052 -1.169324
17 6 0 3.617422 -2.259480 -0.318717
18 6 0 2.754373 -3.003520 -1.190679
19 6 0 3.969330 -2.959172 0.805827
20 6 0 2.463327 -4.245297 -0.706050
21 1 0 2.377983 -2.612402 -2.128518
22 16 0 3.243612 -4.530139 0.823578
23 1 0 4.609151 -2.634505 1.614007
24 1 0 1.842818 -5.014475 -1.143560
25 8 0 2.375009 0.139057 0.422846
26 1 0 0.526566 0.026014 0.821850
27 8 0 -0.121383 -0.075215 1.551074
28 6 0 -1.409616 -0.201537 1.111983
29 6 0 -2.428475 -0.399317 2.040847
30 6 0 -1.751555 -0.144490 -0.259714
31 6 0 -3.754535 -0.544426 1.627828
32 1 0 -2.165259 -0.442352 3.094158
33 6 0 -3.075148 -0.288853 -0.668364
34 8 0 -0.687627 0.052252 -1.102924
35 6 0 -4.096029 -0.494696 0.272890
36 1 0 -4.533260 -0.686542 2.369404
37 1 0 -3.337353 -0.251318 -1.718125
38 6 0 -0.943101 0.117741 -2.499229
39 6 0 -5.526872 -0.670831 -0.162561
40 1 0 -1.612431 0.950310 -2.747340
41 1 0 0.025874 0.277891 -2.972460
42 1 0 -1.381673 -0.815564 -2.872588
43 1 0 -5.928690 -1.589948 0.307271
44 8 0 -5.630354 -0.796361 -1.583946
45 6 0 -6.551569 0.452626 0.269467
46 1 0 -6.497454 -0.355061 -1.716518
47 8 0 -6.519625 0.916356 1.419784
48 8 0 -7.437976 0.627042 -0.613469
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1659295 0.0771264
0.0588740
Leave Link 202 at Thu Oct 20 15:08:52 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2716.2881992030 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4027
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.15D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 241
GePol: Fraction of low-weight points (<1% of avg) = 5.98%
GePol: Cavity surface area = 519.602 Ang**2
GePol: Cavity volume = 546.894 Ang**3
Leave Link 301 at Thu Oct 20 15:08:52 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.75D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 518 518 518 518 518 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:08:58 2022, MaxMem= 27487764480 cpu:
41.5 elap: 6.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:08:58 2022, MaxMem= 27487764480 cpu:
2.6 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999448 -0.013493 -0.003814 0.030104 Ang= -3.81 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84602587774
Leave Link 401 at Thu Oct 20 15:09:05 2022, MaxMem= 27487764480 cpu:
48.6 elap: 6.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 600000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 48650187.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 11.
Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2359 599.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11.
Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3505 1513.
E= -1732.49473729785
DIIS: error= 1.48D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.49473729785 IErMin= 1 ErrMin= 1.48D-02
ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01
IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.28D-03 MaxDP=1.16D-01 OVMax= 0.00D+00

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.28D-03 CP: 9.98D-01
E= -1732.01253087526 Delta-E= 0.482206422595 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 3.31D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1732.49473729785 IErMin= 1 ErrMin= 1.48D-02
ErrMax= 3.31D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-01 BMatP= 1.48D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.867D+00 0.133D+00
Coeff: 0.867D+00 0.133D+00
Gap= 0.263 Goal= None Shift= 0.000
RMSDP=1.35D-03 MaxDP=1.01D-01 DE= 4.82D-01 OVMax= 1.53D-01

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.23D-03 CP: 9.94D-01 2.40D-01
E= -1732.75153119417 Delta-E= -0.739000318916 Rises=F Damp=F
DIIS: error= 8.07D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.75153119417 IErMin= 3 ErrMin= 8.07D-03
ErrMax= 8.07D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.14D-02 BMatP= 1.48D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.295D-01 0.159D+00 0.812D+00
Coeff: 0.295D-01 0.159D+00 0.812D+00
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=4.51D-04 MaxDP=3.88D-02 DE=-7.39D-01 OVMax= 5.45D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 3.30D-04 CP: 9.92D-01 3.52D-01 8.63D-01
E= -1732.77653533900 Delta-E= -0.025004144823 Rises=F Damp=F
DIIS: error= 5.19D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.77653533900 IErMin= 4 ErrMin= 5.19D-03
ErrMax= 5.19D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-02 BMatP= 4.14D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.312D-01 0.726D-01 0.467D+00 0.492D+00
Coeff: -0.312D-01 0.726D-01 0.467D+00 0.492D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.02D-04 MaxDP=2.03D-02 DE=-2.50D-02 OVMax= 2.45D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.13D-04 CP: 9.93D-01 3.60D-01 8.99D-01 5.13D-01
E= -1732.78542179081 Delta-E= -0.008886451808 Rises=F Damp=F
DIIS: error= 1.26D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.78542179081 IErMin= 5 ErrMin= 1.26D-03
ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.53D-04 BMatP= 1.20D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.123D-01 0.167D-01 0.143D+00 0.248D+00 0.605D+00
Coeff: -0.123D-01 0.167D-01 0.143D+00 0.248D+00 0.605D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.55D-05 MaxDP=5.64D-03 DE=-8.89D-03 OVMax= 1.07D-02

Cycle 6 Pass 1 IDiag 1:

RMSU= 4.40D-05 CP: 9.93D-01 3.57D-01 9.02D-01 5.71D-01 6.10D-01
E= -1732.78591137840 Delta-E= -0.000489587593 Rises=F Damp=F
DIIS: error= 5.60D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.78591137840 IErMin= 6 ErrMin= 5.60D-04
ErrMax= 5.60D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-04 BMatP= 7.53D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.372D-02 0.249D-02 0.351D-01 0.100D+00 0.383D+00 0.483D+00
Coeff: -0.372D-02 0.249D-02 0.351D-01 0.100D+00 0.383D+00 0.483D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.49D-05 MaxDP=2.39D-03 DE=-4.90D-04 OVMax= 4.44D-03

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.33D-05 CP: 9.93D-01 3.57D-01 9.03D-01 5.76D-01 6.89D-01
CP: 5.73D-01
E= -1732.78604978542 Delta-E= -0.000138407019 Rises=F Damp=F
DIIS: error= 1.34D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.78604978542 IErMin= 7 ErrMin= 1.34D-04
ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-05 BMatP= 1.76D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.118D-02 0.104D-03 0.798D-02 0.368D-01 0.165D+00 0.268D+00
Coeff-Com: 0.523D+00
Coeff: -0.118D-02 0.104D-03 0.798D-02 0.368D-01 0.165D+00 0.268D+00
Coeff: 0.523D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=6.88D-06 MaxDP=7.31D-04 DE=-1.38D-04 OVMax= 9.38D-04

Cycle 8 Pass 1 IDiag 1:

RMSU= 4.47D-06 CP: 9.93D-01 3.57D-01 9.03D-01 5.80D-01 7.04D-01
CP: 5.88D-01 6.45D-01
E= -1732.78605739335 Delta-E= -0.000007607933 Rises=F Damp=F
DIIS: error= 3.08D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.78605739335 IErMin= 8 ErrMin= 3.08D-05
ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.71D-07 BMatP= 1.02D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.187D-03-0.274D-03-0.389D-03 0.694D-02 0.400D-01 0.818D-01
Coeff-Com: 0.271D+00 0.601D+00
Coeff: -0.187D-03-0.274D-03-0.389D-03 0.694D-02 0.400D-01 0.818D-01
Coeff: 0.271D+00 0.601D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.23D-06 MaxDP=1.32D-04 DE=-7.61D-06 OVMax= 2.63D-04

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.36D-06 CP: 9.93D-01 3.57D-01 9.03D-01 5.80D-01 7.04D-01
CP: 6.02D-01 7.00D-01 6.71D-01
E= -1732.78605813534 Delta-E= -0.000000741990 Rises=F Damp=F
DIIS: error= 1.14D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.78605813534 IErMin= 9 ErrMin= 1.14D-05
ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-08 BMatP= 8.71D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.661D-05-0.151D-03-0.915D-03 0.464D-03 0.686D-02 0.195D-01
Coeff-Com: 0.923D-01 0.310D+00 0.572D+00
Coeff: -0.661D-05-0.151D-03-0.915D-03 0.464D-03 0.686D-02 0.195D-01
Coeff: 0.923D-01 0.310D+00 0.572D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=8.17D-07 MaxDP=6.03D-05 DE=-7.42D-07 OVMax= 1.24D-04

Cycle 10 Pass 1 IDiag 1:

RMSU= 5.61D-07 CP: 9.93D-01 3.57D-01 9.03D-01 5.80D-01 7.05D-01
CP: 6.04D-01 7.06D-01 7.30D-01 6.31D-01
E= -1732.78605821451 Delta-E= -0.000000079167 Rises=F Damp=F
DIIS: error= 4.08D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.78605821451 IErMin=10 ErrMin= 4.08D-06
ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-08 BMatP= 9.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.313D-04-0.290D-04-0.467D-03-0.109D-02-0.379D-02-0.497D-02
Coeff-Com: -0.113D-02 0.603D-01 0.334D+00 0.617D+00
Coeff: 0.313D-04-0.290D-04-0.467D-03-0.109D-02-0.379D-02-0.497D-02
Coeff: -0.113D-02 0.603D-01 0.334D+00 0.617D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.88D-07 MaxDP=1.63D-05 DE=-7.92D-08 OVMax= 3.67D-05

Cycle 11 Pass 1 IDiag 1:

RMSU= 1.41D-07 CP: 9.93D-01 3.57D-01 9.03D-01 5.80D-01 7.05D-01
CP: 6.04D-01 7.09D-01 7.42D-01 7.62D-01 7.26D-01
E= -1732.78605823142 Delta-E= -0.000000016917 Rises=F Damp=F
DIIS: error= 8.59D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.78605823142 IErMin=11 ErrMin= 8.59D-07
ErrMax= 8.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.87D-10 BMatP= 1.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.170D-04-0.410D-05-0.167D-03-0.560D-03-0.232D-02-0.380D-02
Coeff-Com: -0.670D-02 0.102D-01 0.130D+00 0.303D+00 0.570D+00
Coeff: 0.170D-04-0.410D-05-0.167D-03-0.560D-03-0.232D-02-0.380D-02
Coeff: -0.670D-02 0.102D-01 0.130D+00 0.303D+00 0.570D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=7.12D-08 MaxDP=4.10D-06 DE=-1.69D-08 OVMax= 7.16D-06

Cycle 12 Pass 1 IDiag 1:

RMSU= 4.73D-08 CP: 9.93D-01 3.57D-01 9.03D-01 5.80D-01 7.05D-01
CP: 6.04D-01 7.09D-01 7.43D-01 7.69D-01 7.67D-01
CP: 6.88D-01
E= -1732.78605823221 Delta-E= -0.000000000785 Rises=F Damp=F
DIIS: error= 3.47D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.78605823221 IErMin=12 ErrMin= 3.47D-07
ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-10 BMatP= 9.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.462D-05 0.138D-05-0.320D-04-0.162D-03-0.734D-03-0.134D-02
Coeff-Com: -0.311D-02-0.110D-02 0.282D-01 0.812D-01 0.288D+00 0.609D+00
Coeff: 0.462D-05 0.138D-05-0.320D-04-0.162D-03-0.734D-03-0.134D-02
Coeff: -0.311D-02-0.110D-02 0.282D-01 0.812D-01 0.288D+00 0.609D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.45D-08 MaxDP=1.74D-06 DE=-7.85D-10 OVMax= 2.89D-06

Cycle 13 Pass 1 IDiag 1:

RMSU= 1.71D-08 CP: 9.93D-01 3.57D-01 9.03D-01 5.80D-01 7.05D-01
CP: 6.04D-01 7.09D-01 7.44D-01 7.73D-01 7.74D-01
CP: 7.47D-01 7.22D-01
E= -1732.78605823228 Delta-E= -0.000000000072 Rises=F Damp=F
DIIS: error= 1.43D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1732.78605823228 IErMin=13 ErrMin= 1.43D-07
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-11 BMatP= 1.08D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.624D-06 0.110D-05 0.200D-05-0.245D-04-0.136D-03-0.296D-03
Coeff-Com: -0.911D-03-0.175D-02-0.183D-04 0.838D-02 0.917D-01 0.332D+00
Coeff-Com: 0.571D+00
Coeff: 0.624D-06 0.110D-05 0.200D-05-0.245D-04-0.136D-03-0.296D-03
Coeff: -0.911D-03-0.175D-02-0.183D-04 0.838D-02 0.917D-01 0.332D+00
Coeff: 0.571D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=9.60D-09 MaxDP=6.46D-07 DE=-7.23D-11 OVMax= 1.04D-06

Error on total polarization charges = 0.01275

SCF Done: E(RB3LYP) = -1732.78605823 A.U. after 13 cycles
NFock= 13 Conv=0.96D-08 -V/T= 2.0078
KE= 1.719301592797D+03 PE=-9.516737592784D+03 EE= 3.348361742552D+03
Leave Link 502 at Thu Oct 20 15:11:18 2022, MaxMem= 27487764480 cpu:
943.8 elap: 133.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 290
Leave Link 701 at Thu Oct 20 15:11:22 2022, MaxMem= 27487764480 cpu:
26.8 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:11:22 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:11:46 2022, MaxMem= 27487764480 cpu:
194.2 elap: 24.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.43611643D+01-5.29237168D-01-2.71367809D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000165262 -0.000123128 -0.000157480
2 6 0.000173428 0.000764411 -0.000059266
3 6 -0.000401746 -0.001583122 0.000226251
4 6 -0.000201667 0.000195865 -0.000133057
5 6 0.000165785 -0.000070964 -0.000211215
6 6 0.000058825 0.000078607 0.000166375
7 1 -0.000079411 -0.000014906 -0.000009022
8 1 -0.000057763 -0.000004932 -0.000005180
9 1 0.000070024 0.000016482 0.000089279
10 1 -0.000051836 -0.000002541 0.000057868
11 1 0.000003652 0.000026647 0.000042863
12 7 0.000338963 0.001744526 -0.001642361
13 1 -0.000030514 0.000098797 0.000337905
14 6 -0.000693117 -0.000545315 0.003149647
15 7 0.000170272 0.001123818 -0.000348904
16 1 -0.000117906 -0.000176063 -0.000168655
17 6 -0.000377959 -0.001437409 -0.000689558
18 6 0.000196750 0.000547963 -0.000126887
19 6 0.000200664 0.000109165 0.000190522
20 6 -0.000039307 0.000045095 0.000357356
21 1 -0.000008813 0.000004757 -0.000008201
22 16 0.000076630 0.000003356 -0.000180982
23 1 -0.000017265 -0.000002655 -0.000017738
24 1 0.000051595 -0.000068052 -0.000090497
25 8 0.000924078 -0.000114403 -0.001683702
26 1 -0.000491175 0.003946226 -0.001449011
27 8 0.000200588 -0.000073104 -0.001885138
28 6 -0.000138356 -0.004997943 -0.000866772
29 6 0.000257035 0.000215816 0.000952046
30 6 0.000278445 0.000069682 0.004044272
31 6 -0.000675643 0.001131241 0.000165582
32 1 0.000009581 -0.000167894 -0.000117433
33 6 0.000209380 0.000874150 -0.000388719
34 8 0.000210337 -0.001558037 0.001761419
35 6 0.001879679 -0.000111899 0.002077552
36 1 -0.000147446 -0.000114526 -0.000369475
37 1 -0.000196428 0.000885568 0.000256882
38 6 -0.000024709 -0.000550964 -0.000397158
39 6 0.000004583 -0.004042222 -0.008974858
40 1 -0.000023182 -0.000127439 0.000111483
41 1 0.000009670 -0.000451222 -0.000475152
42 1 0.000056469 -0.000103461 0.000094908
43 1 0.001175228 -0.000298979 0.002490232
44 8 -0.006698686 -0.001075677 0.007770761
45 6 -0.015134182 0.005014182 -0.002280833
46 1 0.004641680 0.001624414 -0.002416807
47 8 0.006425900 0.000942649 0.010361334
48 8 0.007983133 -0.001646561 -0.009550478
-------------------------------------------------------------------
Cartesian Forces: Max 0.015134182 RMS 0.002526706
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0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:11:46 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.425393 0.416081 -1.141231
2 6 0 3.126230 -0.093409 -1.096990
3 6 0 2.558273 -0.450212 0.129704
4 6 0 3.295801 -0.308965 1.309459
5 6 0 4.595949 0.196430 1.261521
6 6 0 5.161620 0.560212 0.036858
7 1 0 4.863222 0.694513 -2.095083
8 1 0 2.546983 -0.216841 -2.006509
9 1 0 2.845161 -0.595958 2.254306
10 1 0 5.166581 0.304891 2.178865
11 1 0 6.173299 0.952753 0.000501
12 7 0 1.239296 -1.007866 0.171163
13 1 0 1.153940 -2.014837 0.187960
14 6 0 0.114494 -0.228360 0.278717
15 7 0 -1.068380 -0.930613 0.326702
16 1 0 -1.055437 -1.938290 0.248236
17 6 0 -2.332954 -0.284683 0.390565
18 6 0 -3.100010 0.083732 -0.764877
19 6 0 -2.971906 0.004463 1.568026
20 6 0 -4.297635 0.650711 -0.439963
21 1 0 -2.755884 -0.072845 -1.780334
22 16 0 -4.511870 0.741802 1.284889
23 1 0 -2.619221 -0.174607 2.573743
24 1 0 -5.070735 1.022769 -1.097225
25 8 0 0.156474 1.005152 0.316148
26 1 0 0.145607 2.661536 -0.584046
27 8 0 0.161862 3.631763 -0.450408
28 6 0 0.101910 4.322628 -1.626280
29 6 0 0.085491 5.714219 -1.595178
30 6 0 0.062204 3.673584 -2.881302
31 6 0 0.029339 6.455516 -2.778483
32 1 0 0.118031 6.211221 -0.629591
33 6 0 0.006265 4.415517 -4.059281
34 8 0 0.082920 2.300471 -2.810601
35 6 0 -0.009402 5.819392 -4.022219
36 1 0 0.034931 7.539116 -2.734376
37 1 0 -0.024907 3.927361 -5.024259
38 6 0 0.043061 1.560700 -4.024651
39 6 0 -0.059090 6.622482 -5.299132
40 1 0 0.906764 1.785094 -4.661370
41 1 0 0.070127 0.509808 -3.736035
42 1 0 -0.876441 1.759531 -4.587530
43 1 0 -0.826034 7.412512 -5.183318
44 8 0 -0.382111 5.806223 -6.420406
45 6 0 1.259721 7.427958 -5.645184
46 1 0 0.284026 6.162067 -7.057476
47 8 0 1.789950 8.127962 -4.760420
48 8 0 1.561543 7.375617 -6.877400
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396196 0.000000
3 C 2.419065 1.398092 0.000000
4 C 2.794199 2.422027 1.398470 0.000000
5 C 2.418791 2.794039 2.418942 1.395746 0.000000
6 C 1.396674 2.419844 2.794099 2.419971 1.397183
7 H 1.085842 2.152708 3.401891 3.880036 3.403867
8 H 2.162804 1.085351 2.148953 3.400714 3.879314
9 H 3.879565 3.400402 2.148832 1.085438 2.163044
10 H 3.403639 3.879807 3.401839 2.152325 1.085774
11 H 2.155631 3.403465 3.879873 3.403719 2.156439
12 N 3.728434 2.450503 1.432619 2.452222 3.729119
13 H 4.287017 3.038570 2.103235 2.958940 4.229617
14 C 4.584256 3.313809 2.458349 3.345092 4.607580
15 N 5.843796 4.508055 3.663633 4.516451 5.850533
16 H 6.124800 4.764405 3.909901 4.765938 6.125516
17 C 6.965108 5.661457 4.900975 5.703318 6.999981
18 C 7.542135 6.237607 5.753394 6.735242 7.959069
19 C 7.888570 6.655761 5.732223 6.280864 7.576492
20 C 8.754316 7.489937 6.967067 7.851224 9.066270
21 H 7.226219 5.921710 5.659587 6.798931 7.960832
22 S 9.266435 8.044345 7.262388 7.878099 9.124163
23 H 7.986021 6.818437 5.731992 6.050121 7.342907
24 H 9.515590 8.272610 7.866180 8.807075 9.984553
25 O 4.549135 3.467455 2.814513 3.545271 4.610499
26 H 4.865089 4.091081 4.001671 4.725776 5.411876
27 O 5.384751 4.804420 4.768840 5.333670 5.864583
28 C 5.847127 5.378480 5.647761 6.345956 6.749911
29 C 6.863752 6.574407 6.862222 7.417665 7.677953
30 C 5.716345 5.173226 5.683504 6.624148 7.057509
31 C 7.647265 7.436839 7.908359 8.552149 8.737947
32 H 7.238702 7.001149 7.134845 7.508061 7.733419
33 C 6.636204 6.232156 6.909100 7.871795 8.196147
34 O 5.019442 4.234248 4.726418 5.840090 6.432464
35 C 7.560639 7.304133 7.946028 8.769716 8.985815
36 H 8.517740 8.395987 8.854354 9.411602 9.522873
37 H 6.871111 6.443578 7.238736 8.312012 8.647727
38 C 5.369274 4.562150 5.256304 6.521403 7.108702
39 C 8.713102 8.538586 9.292247 10.147597 10.295907
40 H 5.162008 4.599958 5.538815 6.763386 7.156436
41 H 5.070517 4.082670 4.696430 6.044202 6.749581
42 H 6.464617 5.624822 6.239593 7.514037 8.160988
43 H 9.636701 9.415801 10.074928 10.898022 11.090793
44 O 8.946251 8.686361 9.523276 10.520141 10.736054
45 C 8.914791 8.985594 9.853991 10.600597 10.541726
46 H 9.228718 9.095961 10.027462 10.997757 11.107980
47 O 8.917242 9.099302 9.903974 10.502036 10.346333
48 O 9.462580 9.573282 10.551615 11.361563 11.269001
6 7 8 9 10
6 C 0.000000
7 H 2.156908 0.000000
8 H 3.408150 2.490657 0.000000
9 H 3.408780 4.965386 4.288028 0.000000
10 H 2.157176 4.302379 4.965063 2.491226 0.000000
11 H 1.085774 2.484846 4.306530 4.307510 2.485654
12 N 4.226291 4.600740 2.660456 2.662321 4.601931
13 H 4.766047 5.129486 3.160547 3.023778 5.044416
14 C 5.114081 5.388602 3.337573 3.390372 5.423883
15 N 6.412446 6.609839 4.361673 4.375324 6.620553
16 H 6.703655 6.888637 4.585270 4.587029 6.890044
17 C 7.550337 7.676081 5.437311 5.512105 7.732312
18 C 8.314105 8.096639 5.789692 6.702426 8.777874
19 C 8.295034 8.676622 6.579089 5.888104 8.166907
20 C 9.471697 9.309277 7.074992 7.735167 9.825947
21 H 8.147995 7.664116 5.309642 6.922693 8.864728
22 S 9.755355 9.965881 7.847274 7.540244 9.729466
23 H 8.216887 8.862295 6.904359 5.489905 7.810542
24 H 10.305396 9.989343 7.771297 8.747254 10.772686
25 O 5.032640 5.297547 3.550005 3.680903 5.390849
26 H 5.473706 5.329944 4.009371 5.094614 6.196582
27 O 5.888075 5.782316 4.787693 5.691150 6.559601
28 C 6.520925 6.004422 5.170081 6.839361 7.501482
29 C 7.415822 6.947954 6.434719 7.890034 8.325966
30 C 6.649270 5.704628 4.698383 7.235213 7.937762
31 C 8.307891 7.551332 7.173201 9.109396 9.423202
32 H 7.603673 7.422842 7.008259 7.879835 8.261963
33 C 7.630165 6.426039 5.668144 8.546086 9.079680
34 O 6.076983 5.093364 3.613174 6.455428 7.397346
35 C 8.418702 7.329441 6.858155 9.418068 9.780285
36 H 9.092182 8.400576 8.185051 9.948054 10.139417
37 H 7.990786 6.551731 5.735490 9.037434 9.589517
38 C 6.610332 5.263788 3.674531 7.206125 8.143165
39 C 9.616637 8.344813 8.025541 10.844121 11.096848
40 H 6.455810 4.840326 3.707607 7.566595 8.193038
41 H 6.337236 5.069576 3.107104 6.693857 7.810370
42 H 7.699448 6.347463 4.720969 8.136914 9.187938
43 H 10.490770 9.329327 8.926163 11.529593 11.858813
44 O 9.997491 8.505969 8.021183 11.254058 11.618954
45 C 9.730177 8.421860 8.563875 11.370962 11.279069
46 H 10.271381 8.688414 8.445337 11.787264 11.977306
47 O 9.573550 8.473794 8.820026 11.243959 10.988892
48 O 10.354577 8.854874 9.074254 12.189411 12.041902
11 12 13 14 15
11 H 0.000000
12 N 5.312019 0.000000
13 H 5.834012 1.010722 0.000000
14 C 6.179122 1.372726 2.068861 0.000000
15 N 7.489686 2.314201 2.476590 1.376464 0.000000
16 H 7.789360 2.477383 2.211524 2.072083 1.010810
17 C 8.604635 3.651315 3.897809 2.450650 1.421426
18 C 9.345334 4.571360 4.838180 3.394043 2.519516
19 C 9.326906 4.550853 4.796328 3.352968 2.457370
20 C 10.484545 5.812225 6.100746 4.555891 3.676472
21 H 9.162616 4.543575 4.788762 3.535951 2.832497
22 S 10.764153 6.113725 6.395602 4.832892 3.946229
23 H 9.230435 4.621133 4.828577 3.569767 2.832993
24 H 11.297708 6.748984 7.044525 5.508642 4.675694
25 O 6.025327 2.290364 3.183034 1.234793 2.290756
26 H 6.292432 3.902692 4.845739 3.016094 3.899585
27 O 6.596801 4.803475 5.768520 3.928666 4.788807
28 C 7.131917 5.739218 6.675455 4.933626 5.725405
29 C 7.891715 7.045400 8.003717 6.231097 7.012763
30 C 7.283763 5.711311 6.555181 5.021317 5.724347
31 C 8.703528 8.115817 9.044965 7.350369 8.087154
32 H 8.044550 7.349399 8.331239 6.503326 7.302594
33 C 8.155052 6.987855 7.791384 6.355748 6.998058
34 O 6.841883 4.601436 5.362866 3.992476 4.648447
35 C 8.836981 8.108955 8.969622 7.422176 8.099205
36 H 9.409532 9.107336 10.053370 8.331791 9.073247
37 H 8.515531 7.276475 7.991660 6.738769 7.302160
38 C 7.358755 5.062941 5.636011 4.660989 5.135778
39 C 9.953623 9.477982 10.304509 8.836094 9.471954
40 H 7.082530 5.591474 6.165758 5.393158 6.013079
41 H 7.169840 4.351608 4.790221 4.082290 4.458345
42 H 8.449837 5.897456 6.416666 5.349207 5.605657
43 H 10.843944 10.190134 11.029317 9.439351 10.001339
44 O 10.380636 9.618189 10.353692 9.030008 9.559257
45 C 9.896731 10.246631 11.099691 9.747992 10.533242
46 H 10.565772 10.226129 10.959693 9.730675 10.327691
47 O 9.662491 10.396494 11.303422 9.900918 10.775279
48 O 10.479838 10.957595 11.758660 10.541557 11.305266
16 17 18 19 20
16 H 0.000000
17 C 2.094451 0.000000
18 C 3.048811 1.434974 0.000000
19 C 3.031335 1.370504 2.337762 0.000000
20 C 4.205757 2.329100 1.364309 2.491427 0.000000
21 H 3.238287 2.221834 1.083555 3.356211 2.167285
22 S 4.494939 2.569273 2.574480 1.730700 1.740491
23 H 3.311191 2.204617 3.382940 1.080704 3.546920
24 H 5.167277 3.379111 2.208167 3.541975 1.080789
25 O 3.183895 2.804721 3.552790 3.515016 4.531712
26 H 4.826344 3.971566 4.148712 4.627131 4.879199
27 O 5.744163 4.719098 4.829827 5.201142 5.364130
28 C 6.637195 5.587803 5.381687 6.188577 5.852035
29 C 7.953666 6.766009 6.522209 7.207972 6.795987
30 C 6.521983 5.666548 5.231242 6.516501 5.840042
31 C 8.988534 7.813678 7.378826 8.337607 7.608360
32 H 8.280226 7.017465 6.922443 7.273313 7.103052
33 C 7.749373 6.882220 6.266291 7.745546 6.767332
34 O 5.349713 4.771470 4.385198 5.811711 5.246989
35 C 8.916984 7.882340 7.284225 8.593059 7.611620
36 H 9.995304 8.751227 8.324034 9.182741 8.454915
37 H 7.954060 7.238005 6.509384 8.217795 7.071663
38 C 5.630914 5.342753 4.763030 6.541402 5.702605
39 C 10.249527 9.233202 8.518328 9.971987 8.788563
40 H 6.466688 6.348370 5.842220 7.551166 6.796534
41 H 4.809833 4.840954 4.365672 6.135340 5.473691
42 H 6.090201 5.575093 4.729190 6.735140 5.489660
43 H 10.816280 9.622151 8.854638 10.250102 8.959542
44 O 10.242150 9.343139 8.492284 10.206983 8.813418
45 C 11.305705 10.431798 9.836784 11.182367 10.193606
46 H 10.990149 10.192276 9.380548 11.086770 9.754904
47 O 11.597944 10.691285 10.226716 11.345296 10.565715
48 O 12.015496 11.254804 10.595499 12.091786 10.999769
21 22 23 24 25
21 H 0.000000
22 S 3.625290 0.000000
23 H 4.357410 2.466388 0.000000
24 H 2.650574 2.462872 4.573799 0.000000
25 O 3.746885 4.775065 3.767367 5.414946 0.000000
26 H 4.162523 5.373117 5.065532 5.491734 1.885225
27 O 4.899599 5.762543 5.600747 5.882626 2.736187
28 C 5.245084 6.525656 6.728289 6.158346 3.844692
29 C 6.449637 7.359039 7.705430 6.988872 5.082669
30 C 4.815546 6.846506 7.194174 6.046223 4.165706
31 C 7.167515 8.353448 8.922988 7.638856 6.268921
32 H 7.005219 7.417261 7.650667 7.352687 5.291414
33 C 5.741817 7.903789 8.482890 6.786784 5.549553
34 O 3.840949 6.349376 6.512967 5.579277 3.385236
35 C 6.876603 8.615076 9.286867 7.561764 6.482735
36 H 8.163382 9.112155 9.732532 8.438653 7.212015
37 H 5.829489 8.371737 9.015889 7.022723 6.090333
38 C 3.942020 7.043380 7.323786 5.916933 4.377675
39 C 8.030071 9.887314 10.711529 8.609842 7.945579
40 H 5.016702 8.112216 8.283711 7.001055 5.093814
41 H 3.485770 6.801338 6.893063 5.801285 4.083260
42 H 3.843209 6.981219 7.619843 5.506101 5.067747
43 H 8.446017 9.996072 10.997813 8.691516 8.500807
44 O 7.856749 10.103209 11.030399 8.555751 8.289844
45 C 9.344742 11.226836 11.848880 10.088858 8.832161
46 H 8.715700 11.044227 11.888763 9.518952 8.998910
47 O 9.838636 11.437397 11.923229 10.534313 8.897989
48 O 10.004991 12.145649 12.798780 10.851553 9.711034
26 27 28 29 30
26 H 0.000000
27 O 0.979522 0.000000
28 C 1.961477 1.365125 0.000000
29 C 3.216346 2.377595 1.392036 0.000000
30 C 2.511690 2.433296 1.413476 2.412229 0.000000
31 C 4.384445 3.662114 2.425293 1.397456 2.784025
32 H 3.550085 2.586046 2.135517 1.086475 3.393070
33 C 3.895270 3.696275 2.436651 2.786522 1.393279
34 O 2.256512 2.710919 2.343522 3.623664 1.375088
35 C 4.670880 4.192003 2.827228 2.431171 2.431318
36 H 5.331694 4.527696 3.402669 2.151877 3.868420
37 H 4.620269 4.587197 3.423241 3.868287 2.159689
38 C 3.613879 4.132630 3.658400 4.812053 2.402476
39 C 6.161415 5.701171 4.336483 3.816427 3.815312
40 H 4.239350 4.658033 4.037158 5.051144 2.729161
41 H 3.817154 4.533251 4.357715 5.627558 3.277211
42 H 4.229194 4.658230 4.036786 5.051638 2.730543
43 H 6.683500 6.137625 4.802185 4.073060 4.479712
44 O 6.650612 6.376916 5.041723 4.848705 4.155817
45 C 7.040962 6.527028 5.209145 4.551731 4.813358
46 H 7.360583 7.076067 5.737124 5.484221 4.866434
47 O 7.073032 6.437599 5.210842 4.330137 5.133972
48 O 7.989602 7.568473 6.247042 5.730693 5.649944
31 32 33 34 35
31 C 0.000000
32 H 2.164550 0.000000
33 C 2.408853 3.872960 0.000000
34 O 4.155515 4.477947 2.457336 0.000000
35 C 1.397511 3.417557 1.404451 3.722814 0.000000
36 H 1.084512 2.490046 3.393091 5.239420 2.148944
37 H 3.382015 4.954751 1.081874 2.749306 2.141052
38 C 5.050975 5.758420 2.855264 1.422240 4.259015
39 C 2.527720 4.690961 2.532231 4.989262 1.509281
40 H 5.111554 6.038870 2.844739 2.090378 4.186100
41 H 6.022459 6.492950 3.919583 2.015705 5.317886
42 H 5.113254 6.039189 2.848242 2.090566 4.189726
43 H 2.725938 4.803205 3.307289 5.708673 2.133793
44 O 3.722161 5.826465 2.767636 5.053439 2.427012
45 C 3.267638 5.285837 3.627815 5.975856 2.613842
46 H 4.296599 6.430216 3.480914 5.743546 3.068601
47 O 3.134470 4.851078 4.177963 6.377727 3.018626
48 O 4.471617 6.517258 4.372971 6.669504 3.611338
36 37 38 39 40
36 H 0.000000
37 H 4.276906 0.000000
38 C 6.116072 2.570003 0.000000
39 C 2.725258 2.709317 5.220763 0.000000
40 H 6.130430 2.364108 1.096242 4.973926 0.000000
41 H 7.100404 3.653522 1.090141 6.310685 1.783974
42 H 6.137458 2.369669 1.096289 4.982242 1.784916
43 H 2.598962 3.579579 6.028394 1.107142 5.911248
44 O 4.094345 2.367898 4.893350 1.424035 4.574372
45 C 3.159947 3.780211 6.207343 1.583606 5.738849
46 H 4.543953 3.036992 5.516219 1.849726 5.028620
47 O 2.744392 4.583488 6.835342 2.444510 6.404827
48 O 4.418362 4.223911 6.652610 2.384239 6.049254
41 42 43 44 45
41 H 0.000000
42 H 1.784052 0.000000
43 H 7.109505 5.684514 0.000000
44 O 5.955029 4.469845 2.075481 0.000000
45 C 7.274668 6.149219 2.136336 2.434463 0.000000
46 H 6.559402 5.179734 2.511636 0.988040 2.132846
47 O 7.876765 6.906261 2.744828 3.586624 1.246577
48 O 7.696222 6.536642 2.927763 2.539612 1.269722
46 47 48
46 H 0.000000
47 O 3.377723 0.000000
48 O 1.771208 2.258273 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=2 Diff= 9.76D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.362124 4.507975 -0.615780
2 6 0 1.939647 3.297007 -1.002284
3 6 0 3.069186 2.817584 -0.332241
4 6 0 3.627316 3.556958 0.715392
5 6 0 3.050388 4.769394 1.096521
6 6 0 1.917168 5.245605 0.432326
7 1 0 0.483550 4.876860 -1.136437
8 1 0 1.521696 2.718540 -1.820012
9 1 0 4.508191 3.176399 1.222748
10 1 0 3.485769 5.341689 1.910049
11 1 0 1.469396 6.189161 0.729155
12 7 0 3.683826 1.593861 -0.753093
13 1 0 4.466471 1.654470 -1.389765
14 6 0 3.305780 0.371870 -0.254900
15 7 0 4.016720 -0.696272 -0.753189
16 1 0 4.726281 -0.540738 -1.456089
17 6 0 3.729207 -2.038468 -0.384001
18 6 0 2.805219 -2.879635 -1.089576
19 6 0 4.347863 -2.682154 0.655813
20 6 0 2.736653 -4.137615 -0.566007
21 1 0 2.227677 -2.542540 -1.942163
22 16 0 3.803081 -4.318752 0.797528
23 1 0 5.084858 -2.281931 1.337414
24 1 0 2.130758 -4.972608 -0.888161
25 8 0 2.392232 0.237191 0.564859
26 1 0 0.563315 -0.034362 0.932822
27 8 0 -0.086180 -0.154228 1.656184
28 6 0 -1.356278 -0.342685 1.192612
29 6 0 -2.385998 -0.558003 2.104247
30 6 0 -1.667072 -0.320684 -0.186097
31 6 0 -3.699467 -0.750132 1.667478
32 1 0 -2.145348 -0.572622 3.163634
33 6 0 -2.977628 -0.512558 -0.618365
34 8 0 -0.586451 -0.101178 -1.007647
35 6 0 -4.012897 -0.728744 0.305736
36 1 0 -4.490828 -0.899109 2.393921
37 1 0 -3.224744 -0.497841 -1.671536
38 6 0 -0.802329 -0.065255 -2.412948
39 6 0 -5.434030 -0.925737 -0.162775
40 1 0 -1.490068 0.740781 -2.694141
41 1 0 0.173964 0.119799 -2.861293
42 1 0 -1.198172 -1.017802 -2.784178
43 1 0 -5.859903 -1.794998 0.374609
44 8 0 -5.496739 -1.156600 -1.566572
45 6 0 -6.431659 0.254479 0.183111
46 1 0 -6.259112 -0.564906 -1.778487
47 8 0 -6.459203 0.701013 1.346641
48 8 0 -7.221911 0.529235 -0.771983
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1672096 0.0798072
0.0603867
Leave Link 202 at Thu Oct 20 15:11:47 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2734.0168096742 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 4028
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.11D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 254
GePol: Fraction of low-weight points (<1% of avg) = 6.31%
GePol: Cavity surface area = 518.570 Ang**2
GePol: Cavity volume = 546.294 Ang**3
Leave Link 301 at Thu Oct 20 15:11:47 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.75D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 518 518 518 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:11:48 2022, MaxMem= 27487764480 cpu:
6.6 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:11:48 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999446 0.003806 -0.002744 -0.032962 Ang= 3.82 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84693050295
Leave Link 401 at Thu Oct 20 15:11:51 2022, MaxMem= 27487764480 cpu:
26.4 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 610000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 48674352.
Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 552.
Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2729 2212.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2643.
Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3736 2643.
E= -1732.61307503661
DIIS: error= 1.51D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.61307503661 IErMin= 1 ErrMin= 1.51D-02
ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-02 BMatP= 8.47D-02
IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.14D-03 MaxDP=8.39D-02 OVMax= 0.00D+00

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.14D-03 CP: 1.00D+00
E= -1732.01654405258 Delta-E= 0.596530984029 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 2.88D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1732.61307503661 IErMin= 1 ErrMin= 1.51D-02
ErrMax= 2.88D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.52D-01 BMatP= 8.47D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.917D+00 0.834D-01
Coeff: 0.917D+00 0.834D-01
Gap= 0.258 Goal= None Shift= 0.000
RMSDP=9.86D-04 MaxDP=4.77D-02 DE= 5.97D-01 OVMax= 1.56D-01

Cycle 3 Pass 1 IDiag 1:

RMSU= 9.19D-04 CP: 9.96D-01 1.65D-01
E= -1732.77616711280 Delta-E= -0.759623060213 Rises=F Damp=F
DIIS: error= 3.61D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.77616711280 IErMin= 3 ErrMin= 3.61D-03
ErrMax= 3.61D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-02 BMatP= 8.47D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.293D-01 0.105D+00 0.925D+00
Coeff: -0.293D-01 0.105D+00 0.925D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=2.79D-04 MaxDP=1.80D-02 DE=-7.60D-01 OVMax= 1.98D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.96D-04 CP: 9.95D-01 2.55D-01 9.61D-01
E= -1732.78608511904 Delta-E= -0.009918006248 Rises=F Damp=F
DIIS: error= 1.88D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.78608511904 IErMin= 4 ErrMin= 1.88D-03
ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-03 BMatP= 1.38D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.344D-01 0.427D-01 0.484D+00 0.508D+00
Coeff: -0.344D-01 0.427D-01 0.484D+00 0.508D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.19D-04 MaxDP=8.20D-03 DE=-9.92D-03 OVMax= 1.28D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 7.57D-05 CP: 9.95D-01 2.54D-01 9.82D-01 5.47D-01
E= -1732.78849905713 Delta-E= -0.002413938083 Rises=F Damp=F
DIIS: error= 7.06D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.78849905713 IErMin= 5 ErrMin= 7.06D-04
ErrMax= 7.06D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.33D-04 BMatP= 3.36D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.115D-01 0.817D-02 0.135D+00 0.275D+00 0.593D+00
Coeff: -0.115D-01 0.817D-02 0.135D+00 0.275D+00 0.593D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.25D-05 MaxDP=2.92D-03 DE=-2.41D-03 OVMax= 5.77D-03

Cycle 6 Pass 1 IDiag 1:

RMSU= 2.79D-05 CP: 9.95D-01 2.52D-01 9.87D-01 6.13D-01 6.20D-01
E= -1732.78872520672 Delta-E= -0.000226149594 Rises=F Damp=F
DIIS: error= 4.10D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.78872520672 IErMin= 6 ErrMin= 4.10D-04
ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-05 BMatP= 3.33D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.375D-02 0.109D-02 0.350D-01 0.121D+00 0.374D+00 0.473D+00
Coeff: -0.375D-02 0.109D-02 0.350D-01 0.121D+00 0.374D+00 0.473D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.53D-05 MaxDP=1.29D-03 DE=-2.26D-04 OVMax= 2.51D-03

Cycle 7 Pass 1 IDiag 1:

RMSU= 8.42D-06 CP: 9.95D-01 2.52D-01 9.88D-01 6.22D-01 6.88D-01
CP: 5.86D-01
E= -1732.78877711462 Delta-E= -0.000051907903 Rises=F Damp=F
DIIS: error= 9.79D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.78877711462 IErMin= 7 ErrMin= 9.79D-05
ErrMax= 9.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.15D-06 BMatP= 6.48D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.945D-03-0.190D-03 0.541D-02 0.379D-01 0.140D+00 0.243D+00
Coeff-Com: 0.576D+00
Coeff: -0.945D-03-0.190D-03 0.541D-02 0.379D-01 0.140D+00 0.243D+00
Coeff: 0.576D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.18D-06 MaxDP=3.83D-04 DE=-5.19D-05 OVMax= 6.10D-04

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.97D-06 CP: 9.95D-01 2.52D-01 9.88D-01 6.26D-01 7.01D-01
CP: 6.06D-01 6.92D-01
E= -1732.78877934674 Delta-E= -0.000002232114 Rises=F Damp=F
DIIS: error= 3.61D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.78877934674 IErMin= 8 ErrMin= 3.61D-05
ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-07 BMatP= 3.15D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.991D-04-0.253D-03-0.156D-02 0.649D-02 0.343D-01 0.811D-01
Coeff-Com: 0.336D+00 0.545D+00
Coeff: -0.991D-04-0.253D-03-0.156D-02 0.649D-02 0.343D-01 0.811D-01
Coeff: 0.336D+00 0.545D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.62D-06 MaxDP=1.18D-04 DE=-2.23D-06 OVMax= 2.03D-04

Cycle 9 Pass 1 IDiag 1:

RMSU= 9.28D-07 CP: 9.95D-01 2.52D-01 9.88D-01 6.27D-01 7.01D-01
CP: 6.21D-01 7.48D-01 6.07D-01
E= -1732.78877979326 Delta-E= -0.000000446526 Rises=F Damp=F
DIIS: error= 8.26D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.78877979326 IErMin= 9 ErrMin= 8.26D-06
ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.48D-08 BMatP= 5.39D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.424D-04-0.110D-03-0.137D-02-0.485D-03 0.382D-02 0.170D-01
Coeff-Com: 0.113D+00 0.282D+00 0.586D+00
Coeff: 0.424D-04-0.110D-03-0.137D-02-0.485D-03 0.382D-02 0.170D-01
Coeff: 0.113D+00 0.282D+00 0.586D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.16D-07 MaxDP=3.62D-05 DE=-4.47D-07 OVMax= 6.08D-05

Cycle 10 Pass 1 IDiag 1:

RMSU= 3.88D-07 CP: 9.95D-01 2.52D-01 9.88D-01 6.26D-01 7.02D-01
CP: 6.21D-01 7.57D-01 6.63D-01 7.11D-01
E= -1732.78877982389 Delta-E= -0.000000030631 Rises=F Damp=F
DIIS: error= 3.20D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.78877982389 IErMin=10 ErrMin= 3.20D-06
ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-08 BMatP= 4.48D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.426D-04-0.166D-04-0.558D-03-0.151D-02-0.408D-02-0.503D-02
Coeff-Com: 0.528D-02 0.715D-01 0.362D+00 0.572D+00
Coeff: 0.426D-04-0.166D-04-0.558D-03-0.151D-02-0.408D-02-0.503D-02
Coeff: 0.528D-02 0.715D-01 0.362D+00 0.572D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.89D-07 MaxDP=1.25D-05 DE=-3.06D-08 OVMax= 1.62D-05
Cycle 11 Pass 1 IDiag 1:
RMSU= 9.03D-08 CP: 9.95D-01 2.52D-01 9.88D-01 6.27D-01 7.02D-01
CP: 6.22D-01 7.61D-01 6.76D-01 8.15D-01 6.94D-01
E= -1732.78877983267 Delta-E= -0.000000008773 Rises=F Damp=F
DIIS: error= 4.18D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.78877983267 IErMin=11 ErrMin= 4.18D-07
ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-10 BMatP= 1.02D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.149D-04-0.541D-06-0.158D-03-0.588D-03-0.188D-02-0.294D-02
Coeff-Com: -0.343D-02 0.162D-01 0.121D+00 0.234D+00 0.638D+00
Coeff: 0.149D-04-0.541D-06-0.158D-03-0.588D-03-0.188D-02-0.294D-02
Coeff: -0.343D-02 0.162D-01 0.121D+00 0.234D+00 0.638D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.10D-08 MaxDP=2.21D-06 DE=-8.77D-09 OVMax= 4.32D-06

Cycle 12 Pass 1 IDiag 1:

RMSU= 3.12D-08 CP: 9.95D-01 2.52D-01 9.88D-01 6.27D-01 7.02D-01
CP: 6.22D-01 7.61D-01 6.78D-01 8.28D-01 7.22D-01
CP: 7.85D-01
E= -1732.78877983285 Delta-E= -0.000000000188 Rises=F Damp=F
DIIS: error= 2.32D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.78877983285 IErMin=12 ErrMin= 2.32D-07
ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-11 BMatP= 2.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.314D-05 0.142D-05-0.178D-04-0.135D-03-0.523D-03-0.965D-03
Coeff-Com: -0.241D-02 0.264D-03 0.210D-01 0.539D-01 0.341D+00 0.587D+00
Coeff: 0.314D-05 0.142D-05-0.178D-04-0.135D-03-0.523D-03-0.965D-03
Coeff: -0.241D-02 0.264D-03 0.210D-01 0.539D-01 0.341D+00 0.587D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.59D-08 MaxDP=9.54D-07 DE=-1.88D-10 OVMax= 1.72D-06

Cycle 13 Pass 1 IDiag 1:

RMSU= 1.06D-08 CP: 9.95D-01 2.52D-01 9.88D-01 6.27D-01 7.02D-01
CP: 6.22D-01 7.61D-01 6.79D-01 8.31D-01 7.30D-01
CP: 8.50D-01 7.14D-01
E= -1732.78877983291 Delta-E= -0.000000000053 Rises=F Damp=F
DIIS: error= 5.97D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1732.78877983291 IErMin=13 ErrMin= 5.97D-08
ErrMax= 5.97D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-12 BMatP= 4.90D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.402D-07 0.705D-06 0.819D-05-0.272D-05-0.524D-04-0.152D-03
Coeff-Com: -0.785D-03-0.163D-02-0.302D-02 0.788D-03 0.100D+00 0.291D+00
Coeff-Com: 0.613D+00
Coeff: -0.402D-07 0.705D-06 0.819D-05-0.272D-05-0.524D-04-0.152D-03
Coeff: -0.785D-03-0.163D-02-0.302D-02 0.788D-03 0.100D+00 0.291D+00
Coeff: 0.613D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.64D-09 MaxDP=3.38D-07 DE=-5.28D-11 OVMax= 6.82D-07

Error on total polarization charges = 0.01269

SCF Done: E(RB3LYP) = -1732.78877983 A.U. after 13 cycles
NFock= 13 Conv=0.56D-08 -V/T= 2.0079
KE= 1.719251537984D+03 PE=-9.552044317504D+03 EE= 3.365987190012D+03
Leave Link 502 at Thu Oct 20 15:13:47 2022, MaxMem= 27487764480 cpu:
915.6 elap: 115.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 279
Leave Link 701 at Thu Oct 20 15:13:51 2022, MaxMem= 27487764480 cpu:
31.8 elap: 4.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:13:51 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:14:17 2022, MaxMem= 27487764480 cpu:
200.4 elap: 25.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.38618807D+01 6.91931947D-02-2.89464764D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000162610 -0.000137667 -0.000160418
2 6 -0.000037945 0.000761304 0.000071464
3 6 -0.000030816 -0.001162733 -0.000050796
4 6 -0.000244176 0.000142755 -0.000279027
5 6 0.000286585 0.000064357 -0.000047301
6 6 -0.000062585 -0.000008439 0.000223669
7 1 -0.000064404 -0.000015791 0.000027262
8 1 -0.000083271 0.000052116 0.000044802
9 1 0.000064595 -0.000012815 0.000102735
10 1 -0.000046012 -0.000009074 0.000033824
11 1 0.000023986 0.000030560 0.000058722
12 7 -0.000189562 0.000883953 0.000567305
13 1 -0.000094820 -0.000114363 0.000476861
14 6 -0.000558999 -0.001999339 -0.004151687
15 7 0.000720554 0.000741306 0.001206151
16 1 0.000126631 0.000004517 -0.000005572
17 6 -0.000600597 -0.001051396 -0.000169400
18 6 0.000457592 0.000404171 -0.000019302
19 6 0.000007298 0.000308425 0.000095476
20 6 -0.000105714 0.000097435 0.000296761
21 1 -0.000002065 0.000027106 -0.000036012
22 16 0.000113393 -0.000036362 -0.000104391
23 1 -0.000001224 -0.000052850 -0.000037153
24 1 0.000068009 -0.000047085 -0.000108759
25 8 0.000410404 0.001598192 0.001252801
26 1 0.000003498 0.001761337 -0.000449364
27 8 -0.000433481 0.000455930 -0.001694704
28 6 0.000521064 -0.004131390 0.000196584
29 6 0.000153276 0.001863554 -0.000232156
30 6 0.000136893 -0.001123062 0.002371187
31 6 -0.000399821 0.000432462 0.000588725
32 1 -0.000059383 -0.000398709 0.000045805
33 6 0.000704531 0.000878059 0.000243988
34 8 -0.000001030 0.000004577 0.001248581
35 6 0.001786101 -0.001077570 0.002227166
36 1 -0.000181849 0.000033925 -0.000081775
37 1 -0.000368860 -0.000002612 -0.000257119
38 6 -0.000024836 0.000359916 -0.000107529
39 6 -0.000334884 -0.000324562 -0.003773150
40 1 0.000152315 0.000109470 -0.000057630
41 1 -0.000023711 -0.000422372 -0.000206425
42 1 -0.000148574 0.000153385 -0.000045301
43 1 0.000529216 -0.001003444 0.001013955
44 8 0.001101598 0.003673480 0.001464880
45 6 -0.005782467 0.007604575 -0.004572859
46 1 0.000440638 -0.000594144 -0.002262861
47 8 0.001159144 -0.002363474 0.004039600
48 8 0.001076373 -0.006357618 0.001012387
-------------------------------------------------------------------
Cartesian Forces: Max 0.007604575 RMS 0.001442705
Leave Link 716 at Thu Oct 20 15:14:17 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:14:18 2022, MaxMem= 27487764480 cpu:
1.7 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.235883 1.494099 -1.063315
2 6 0 2.963798 0.938117 -1.209085
3 6 0 2.491453 0.017556 -0.268475
4 6 0 3.298407 -0.354097 0.811544
5 6 0 4.572133 0.199461 0.951585
6 6 0 5.041954 1.124488 0.015907
7 1 0 4.597695 2.210740 -1.794415
8 1 0 2.330645 1.213147 -2.046576
9 1 0 2.922872 -1.073532 1.532419
10 1 0 5.196570 -0.091745 1.790832
11 1 0 6.032850 1.554292 0.126528
12 7 0 1.201474 -0.578382 -0.442111
13 1 0 1.160576 -1.489860 -0.877458
14 6 0 0.055249 -0.014447 0.057647
15 7 0 -1.089913 -0.732906 -0.197167
16 1 0 -1.034987 -1.586923 -0.735443
17 6 0 -2.378997 -0.268092 0.177842
18 6 0 -3.215919 0.536113 -0.665875
19 6 0 -2.974704 -0.587698 1.370167
20 6 0 -4.422866 0.814087 -0.093916
21 1 0 -2.912169 0.882682 -1.646532
22 16 0 -4.559595 0.097999 1.486257
23 1 0 -2.566536 -1.181002 2.175902
24 1 0 -5.242606 1.394070 -0.493631
25 8 0 0.049148 1.069897 0.647790
26 1 0 -0.015807 2.699584 -0.260956
27 8 0 0.043030 3.671882 -0.183543
28 6 0 0.050253 4.260184 -1.411305
29 6 0 0.138399 5.647230 -1.500088
30 6 0 -0.010533 3.505041 -2.601077
31 6 0 0.174457 6.284688 -2.745042
32 1 0 0.185743 6.223569 -0.580622
33 6 0 0.023498 4.144071 -3.840070
34 8 0 -0.098971 2.143342 -2.404649
35 6 0 0.126401 5.542544 -3.927594
36 1 0 0.269076 7.363698 -2.798131
37 1 0 -0.018691 3.583283 -4.763327
38 6 0 -0.169456 1.297096 -3.547875
39 6 0 0.224207 6.216718 -5.284202
40 1 0 0.723721 1.394619 -4.175347
41 1 0 -0.233069 0.276668 -3.168474
42 1 0 -1.056566 1.513874 -4.153827
43 1 0 -0.341948 7.165132 -5.235941
44 8 0 -0.262436 5.399834 -6.329598
45 6 0 1.703368 6.657822 -5.628180
46 1 0 0.573336 5.327535 -6.869186
47 8 0 2.256227 7.469742 -4.846700
48 8 0 2.167796 6.162081 -6.708485
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395910 0.000000
3 C 2.419708 1.398317 0.000000
4 C 2.794600 2.421718 1.398478 0.000000
5 C 2.418466 2.793000 2.418856 1.395856 0.000000
6 C 1.396812 2.419519 2.794857 2.420580 1.397104
7 H 1.085812 2.152162 3.402177 3.880407 3.403882
8 H 2.162329 1.085319 2.148707 3.400245 3.878247
9 H 3.880021 3.400625 2.149375 1.085483 2.162854
10 H 3.403524 3.878838 3.401521 2.151942 1.085844
11 H 2.156025 3.403324 3.880603 3.404170 2.156382
12 N 3.726756 2.448224 1.431551 2.453382 3.729446
13 H 4.289064 3.042475 2.101046 2.951780 4.223496
14 C 4.583663 3.312348 2.458143 3.346909 4.609460
15 N 5.837282 4.499874 3.659844 4.518666 5.852153
16 H 6.114104 4.752941 3.902332 4.763542 6.121848
17 C 6.957185 5.650130 4.899191 5.713308 7.009671
18 C 7.523633 6.216558 5.744643 6.738819 7.961361
19 C 7.889758 6.651801 5.738497 6.302266 7.599314
20 C 8.739341 7.471398 6.962236 7.861461 9.076389
21 H 7.197820 5.892489 5.643280 6.792865 7.951841
22 S 9.263360 8.035677 7.266555 7.899862 9.147929
23 H 7.995099 6.821539 5.744108 6.078060 7.373278
24 H 9.496121 8.250142 7.858827 8.815242 9.992239
25 O 4.542750 3.458401 2.812795 3.551374 4.615988
26 H 4.491530 3.588838 3.671468 4.632412 5.363773
27 O 4.805908 4.129902 4.399555 5.272209 5.818848
28 C 5.029098 4.423322 5.026471 6.064912 6.520746
29 C 5.850525 5.499392 6.224706 7.165558 7.439549
30 C 4.943748 4.168140 4.885030 6.122746 6.674511
31 C 6.501779 6.222975 7.125924 8.153639 8.368667
32 H 6.245359 6.004046 6.627845 7.408947 7.607756
33 C 5.698851 5.083856 5.989592 7.252314 7.694802
34 O 4.583847 3.501785 3.973978 5.303139 6.071425
35 C 6.440640 6.053253 7.036201 8.203136 8.492318
36 H 7.293650 7.146656 8.081084 9.042730 9.159856
37 H 6.013000 5.340860 6.262502 7.588497 8.073793
38 C 5.061508 3.926333 4.412723 5.810082 6.628168
39 C 7.497503 7.209408 8.290206 9.475464 9.695198
40 H 4.693604 3.745003 4.503868 5.878443 6.521051
41 H 5.087766 3.807451 3.987500 5.358146 6.330151
42 H 6.128757 5.016605 5.470226 6.863674 7.712014
43 H 8.398092 8.119067 9.153782 10.313247 10.533482
44 O 7.951312 7.518987 8.560960 9.837847 10.170180
45 C 7.342727 7.337037 8.569752 9.653041 9.655752
46 H 7.862417 7.551029 8.685875 9.934816 10.171135
47 O 7.344477 7.509663 8.749317 9.711556 9.583346
48 O 7.611503 7.626718 8.906945 10.014474 10.000517
6 7 8 9 10
6 C 0.000000
7 H 2.157447 0.000000
8 H 3.407770 2.489638 0.000000
9 H 3.409047 4.965813 4.288221 0.000000
10 H 2.157194 4.302799 4.964068 2.490057 0.000000
11 H 1.085746 2.486084 4.306401 4.307430 2.485701
12 N 4.225971 4.598070 2.656860 2.665925 4.602569
13 H 4.764242 5.133132 3.168934 3.014386 5.036242
14 C 5.115285 5.386596 3.333492 3.394094 5.426148
15 N 6.410546 6.600389 4.348293 4.382914 6.624431
16 H 6.696677 6.875375 4.570223 4.590362 6.888390
17 C 7.552219 7.662157 5.415056 5.531133 7.747389
18 C 8.306833 8.070350 5.755787 6.716265 8.786329
19 C 8.308574 8.671048 6.562309 5.919777 8.197112
20 C 9.470545 9.285088 7.041451 7.756799 9.844102
21 H 8.129590 7.627822 5.268428 6.926775 8.860961
22 S 9.767566 9.954017 7.823034 7.573766 9.762762
23 H 8.238324 8.865300 6.895190 5.528040 7.848604
24 H 10.300703 9.959444 7.732949 8.767496 10.789014
25 O 5.032928 5.287265 3.533462 3.692580 5.399251
26 H 5.304576 4.886191 3.302085 5.107684 6.258612
27 O 5.614110 5.047258 3.840501 5.810074 6.679971
28 C 6.065196 5.002622 3.858522 6.735427 7.461739
29 C 6.840928 5.637501 4.976513 7.881499 8.327730
30 C 6.167922 4.854038 3.322854 6.830372 7.703223
31 C 7.612032 6.088167 5.554955 8.943928 9.298100
32 H 7.066772 6.086166 5.643930 8.074930 8.403295
33 C 7.012228 5.370824 4.138823 8.030777 8.741273
34 O 5.772891 4.736624 2.626121 5.914417 7.116209
35 C 7.696304 5.970247 5.209664 9.022442 9.494853
36 H 8.344275 6.804217 6.530251 9.848002 10.046014
37 H 7.382200 5.657680 4.303215 8.365115 9.146681
38 C 6.315784 5.160921 2.917439 6.402481 7.695772
39 C 8.788210 6.881414 6.320998 10.339093 10.704073
40 H 6.023845 4.619802 2.673350 6.595955 7.603350
41 H 6.219722 5.381910 2.950979 5.820773 7.362840
42 H 7.397989 6.166289 4.000517 7.407024 8.776029
43 H 9.646641 7.796806 7.262295 11.151024 11.520112
44 O 9.310240 7.372861 6.526614 10.670612 11.220497
45 C 8.580190 6.546100 6.547201 10.608261 10.620774
46 H 9.221640 7.187710 6.578289 10.820395 11.213331
47 O 8.465664 6.515828 6.855014 10.682935 10.482296
48 O 8.880066 6.757632 6.800872 10.992576 10.978260
11 12 13 14 15
11 H 0.000000
12 N 5.311671 0.000000
13 H 5.832144 1.010936 0.000000
14 C 6.180405 1.371719 2.067127 0.000000
15 N 7.487977 2.309616 2.469914 1.375685 0.000000
16 H 7.782323 2.470821 2.202291 2.071301 1.010991
17 C 8.607142 3.646970 3.890367 2.450374 1.420712
18 C 9.338326 4.561308 4.827323 3.395164 2.519920
19 C 9.341884 4.552461 4.792312 3.351409 2.455618
20 C 10.484202 5.804602 6.090725 4.556638 3.675925
21 H 9.143750 4.528509 4.775739 3.537603 2.833973
22 S 10.778198 6.112774 6.389742 4.832220 3.944999
23 H 9.253714 4.627639 4.828019 3.566737 2.830665
24 H 11.293635 6.739391 7.033145 5.509546 4.675124
25 O 6.025865 2.287479 3.180252 1.234547 2.293798
26 H 6.168313 3.501378 4.394928 2.733592 3.597188
27 O 6.360682 4.412889 5.326725 3.694231 4.548176
28 C 6.743757 5.067185 5.880546 4.519991 5.263560
29 C 7.358164 6.403724 7.236751 5.872652 6.626650
30 C 6.911421 4.775399 5.412152 4.411342 4.990395
31 C 8.058743 7.311633 8.056295 6.895533 7.572115
32 H 7.516041 6.878766 7.780450 6.271942 7.082858
33 C 7.652004 5.935933 6.466157 5.699691 6.188322
34 O 6.659810 3.598679 4.137503 3.277612 3.758689
35 C 8.199281 7.125314 7.734828 6.838667 7.401134
36 H 8.690450 8.336475 9.103255 7.914431 8.612019
37 H 8.040438 6.122186 6.498264 6.015889 6.373917
38 C 7.213598 3.878483 4.082553 3.843231 4.024350
39 C 9.206223 8.400849 8.926786 8.209221 8.712181
40 H 6.835091 4.249473 4.403082 4.511159 4.862257
41 H 7.193824 3.197198 3.211172 3.252036 3.253012
42 H 8.281479 4.822148 4.967166 4.616104 4.550197
43 H 10.043687 9.237151 9.806265 8.928953 9.398282
44 O 9.803080 8.517311 8.900488 8.379276 8.712171
45 C 8.826500 8.916829 9.447153 8.919871 9.587553
46 H 9.642804 8.751097 9.095193 8.762774 9.165761
47 O 8.601653 9.234998 9.860517 9.214663 10.004911
48 O 9.104272 9.253921 9.673033 9.401750 10.027501
16 17 18 19 20
16 H 0.000000
17 C 2.092789 0.000000
18 C 3.044435 1.434937 0.000000
19 C 3.032251 1.370640 2.338077 0.000000
20 C 4.201682 2.328597 1.364231 2.491127 0.000000
21 H 3.233086 2.221913 1.083542 3.356547 2.167378
22 S 4.494193 2.569237 2.574700 1.730762 1.740237
23 H 3.314565 2.204726 3.383176 1.080657 3.546606
24 H 5.162253 3.378449 2.207537 3.541826 1.080799
25 O 3.185494 2.811930 3.559677 3.523227 4.540316
26 H 4.431479 3.818942 3.883978 4.714007 4.796371
27 O 5.396456 4.638988 4.548235 5.446536 5.302759
28 C 5.985248 5.378841 5.009217 6.355227 5.798266
29 C 7.368479 6.644078 6.170161 7.536850 6.792771
30 C 5.518894 5.250576 4.778498 6.427099 5.744195
31 C 8.213616 7.615924 6.990257 8.607081 7.621766
32 H 7.906828 7.021027 6.627649 7.758051 7.123107
33 C 6.603286 6.432945 5.795403 7.650191 6.700195
34 O 4.192523 4.205092 3.914318 5.475186 5.079613
35 C 7.897338 7.542886 6.846479 8.675425 7.599423
36 H 9.277331 8.608887 7.956609 9.545759 8.498500
37 H 6.632325 6.694721 6.024668 7.984663 6.990608
38 C 4.120252 4.605741 4.262154 5.967328 5.500420
39 C 9.119955 8.869237 8.089047 10.040604 8.816052
40 H 4.880121 5.598368 5.345483 6.954182 6.594122
41 H 3.167915 4.012432 3.902270 5.372426 5.224570
42 H 4.615275 4.866990 4.217184 6.213725 5.320203
43 H 9.865762 9.418675 8.549217 10.520382 9.134007
44 O 8.983662 8.885494 8.028487 10.123899 8.787604
45 C 9.970620 9.916848 9.289735 11.106699 10.114744
46 H 9.381856 9.470371 8.706162 10.745488 9.551834
47 O 10.476531 10.324989 9.772354 11.442658 10.559213
48 O 10.294761 10.461451 9.856422 11.716204 10.760594
21 22 23 24 25
21 H 0.000000
22 S 3.625481 0.000000
23 H 4.357667 2.466523 0.000000
24 H 2.649837 2.462979 4.573703 0.000000
25 O 3.750781 4.784153 3.774053 5.423154 0.000000
26 H 3.689155 5.519693 5.244373 5.392397 1.867062
27 O 4.318932 6.061768 5.993939 5.763900 2.731571
28 C 4.498755 6.853492 7.022973 6.088604 3.797079
29 C 5.659358 7.860240 8.213059 6.932355 5.057008
30 C 4.025843 7.000586 7.163217 6.022634 4.060619
31 C 6.317883 8.865114 9.352286 7.637510 6.222624
32 H 6.265644 8.019528 8.366668 7.266265 5.299810
33 C 4.905751 8.108341 8.441362 6.818578 5.439861
34 O 3.174600 6.262567 6.174268 5.538085 3.239075
35 C 6.012525 8.995078 9.471571 7.604484 6.398803
36 H 7.310955 9.719179 10.285602 8.445462 7.178766
37 H 5.037844 8.474923 8.794477 7.093113 5.966733
38 C 3.362932 6.786283 6.681960 5.922387 4.207495
39 C 7.177843 10.303524 10.870495 8.723162 7.855503
40 H 4.458327 7.851650 7.602498 7.010855 4.880895
41 H 3.140245 6.357459 6.011009 5.787819 3.908034
42 H 3.182483 6.788702 7.043284 5.561864 4.947246
43 H 7.678481 10.626423 11.381659 8.933707 8.480751
44 O 7.025443 10.376060 10.998173 8.654869 8.217626
45 C 8.396959 11.526977 11.856767 10.115198 8.564411
46 H 7.692956 11.113436 11.577282 9.483935 8.654893
47 O 8.963411 11.870315 12.141308 10.587516 8.718867
48 O 8.905137 12.214118 12.460622 10.782968 9.194226
26 27 28 29 30
26 H 0.000000
27 O 0.977147 0.000000
28 C 1.939881 1.361452 0.000000
29 C 3.201225 2.375792 1.392677 0.000000
30 C 2.474864 2.423876 1.410495 2.413159 0.000000
31 C 4.365759 3.661325 2.427529 1.399129 2.789514
32 H 3.544189 2.586338 2.136181 1.086198 3.392810
33 C 3.859811 3.686941 2.431686 2.783560 1.394496
34 O 2.216245 2.699984 2.343080 3.626542 1.378633
35 C 4.641862 4.186198 2.825236 2.429792 2.435122
36 H 5.317177 4.529534 3.406313 2.155981 3.873790
37 H 4.588276 4.581057 3.420380 3.864360 2.163680
38 C 3.576928 4.123529 3.659659 4.817871 2.407635
39 C 6.136842 5.703134 4.342536 3.827688 3.821970
40 H 4.191931 4.645832 4.037939 5.058093 2.733374
41 H 3.790961 4.529186 4.363063 5.635995 3.285400
42 H 4.200420 4.650727 4.035926 5.055186 2.733123
43 H 6.693128 6.154489 4.818754 4.060955 4.522014
44 O 6.646848 6.391644 5.058279 4.852426 4.189936
45 C 6.886965 6.427801 5.124792 4.528969 4.694767
46 H 7.135959 6.907983 5.585814 5.396164 4.677514
47 O 6.996112 6.408355 5.193219 4.359651 5.089192
48 O 7.637253 7.300040 6.013428 5.613459 5.354977
31 32 33 34 35
31 C 0.000000
32 H 2.165312 0.000000
33 C 2.409174 3.869708 0.000000
34 O 4.164298 4.478436 2.465430 0.000000
35 C 1.396967 3.416071 1.404983 3.731586 0.000000
36 H 1.084451 2.494832 3.392925 5.248086 2.147706
37 H 3.377628 4.950548 1.081049 2.764640 2.134995
38 C 5.063486 5.762022 2.868427 1.424102 4.272652
39 C 2.540557 4.703742 2.534101 4.998865 1.518044
40 H 5.124474 6.044024 2.856958 2.091119 4.198030
41 H 6.036694 6.499078 3.933659 2.021357 5.332442
42 H 5.124525 6.040890 2.860579 2.091134 4.204851
43 H 2.691920 4.778807 3.347958 5.770063 2.136332
44 O 3.717914 5.824957 2.802936 5.102615 2.437454
45 C 3.284704 5.288629 3.512584 5.832675 2.573453
46 H 4.252506 6.363894 3.298250 5.524778 2.983109
47 O 3.186705 4.902986 4.130191 6.315149 3.015793
48 O 4.438166 6.440731 4.110740 6.309635 3.504921
36 37 38 39 40
36 H 0.000000
37 H 4.270402 0.000000
38 C 6.128465 2.593590 0.000000
39 C 2.738270 2.695420 5.231872 0.000000
40 H 6.142745 2.384774 1.095900 4.973098 0.000000
41 H 7.114443 3.677393 1.090534 6.322151 1.782990
42 H 6.149445 2.393977 1.095963 5.003485 1.784406
43 H 2.521050 3.627327 6.108451 1.105600 5.963164
44 O 4.075601 2.410907 4.957730 1.413143 4.653499
45 C 3.250327 3.628532 6.047522 1.581395 5.547227
46 H 4.562019 2.797776 5.275157 1.850597 4.769404
47 O 2.855984 4.504083 6.758140 2.427052 6.301302
48 O 4.509976 3.900585 6.254621 2.410208 5.588455
41 42 43 44 45
41 H 0.000000
42 H 1.783185 0.000000
43 H 7.192859 5.798135 0.000000
44 O 6.020000 4.523859 2.078145 0.000000
45 C 7.107676 6.020892 2.143486 2.436987 0.000000
46 H 6.313225 4.957193 2.623356 0.997445 2.141665
47 O 7.794444 6.850331 2.644770 3.581504 1.255221
48 O 7.275570 6.207142 3.077875 2.574996 1.276131
46 47 48
46 H 0.000000
47 O 3.392878 0.000000
48 O 1.806819 2.276849 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.74D-01
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.230689 4.171566 -0.038343
2 6 0 0.457669 3.075095 -0.560338
3 6 0 1.853228 3.026638 -0.487140
4 6 0 2.559108 4.082144 0.098849
5 6 0 1.868279 5.179751 0.615014
6 6 0 0.473517 5.225575 0.548380
7 1 0 -1.314558 4.203885 -0.094670
8 1 0 -0.078166 2.252873 -1.023747
9 1 0 3.642603 4.035632 0.145223
10 1 0 2.419292 5.998061 1.068677
11 1 0 -0.062252 6.079972 0.950625
12 7 0 2.557315 1.918156 -1.057109
13 1 0 2.931751 2.029607 -1.989508
14 6 0 2.833307 0.776603 -0.348380
15 7 0 3.527017 -0.178032 -1.055450
16 1 0 3.765612 -0.008440 -2.023134
17 6 0 3.836624 -1.453056 -0.510584
18 6 0 2.987265 -2.603053 -0.633624
19 6 0 5.008852 -1.724327 0.145882
20 6 0 3.529302 -3.717536 -0.063315
21 1 0 2.021482 -2.578039 -1.124238
22 16 0 5.088003 -3.382819 0.634424
23 1 0 5.817273 -1.041886 0.366221
24 1 0 3.117013 -4.714828 -0.003709
25 8 0 2.450990 0.604967 0.812861
26 1 0 0.742250 -0.029859 1.216747
27 8 0 0.090046 -0.204066 1.923217
28 6 0 -1.113057 -0.566311 1.398936
29 6 0 -2.172489 -0.846749 2.258300
30 6 0 -1.326144 -0.649073 0.007088
31 6 0 -3.430042 -1.197013 1.754875
32 1 0 -2.002834 -0.780621 3.329127
33 6 0 -2.580358 -1.000584 -0.490915
34 8 0 -0.215432 -0.355865 -0.755132
35 6 0 -3.651553 -1.269630 0.377494
36 1 0 -4.251954 -1.387517 2.436199
37 1 0 -2.764964 -1.066397 -1.554049
38 6 0 -0.331629 -0.416584 -2.173186
39 6 0 -5.025483 -1.590522 -0.182687
40 1 0 -1.076922 0.295208 -2.545862
41 1 0 0.648770 -0.152456 -2.571078
42 1 0 -0.600027 -1.423943 -2.511303
43 1 0 -5.487563 -2.358371 0.464802
44 8 0 -4.971748 -2.036747 -1.522452
45 6 0 -6.010671 -0.356591 -0.095349
46 1 0 -5.523633 -1.321062 -1.944490
47 8 0 -6.250466 0.106259 1.046512
48 8 0 -6.497360 0.014747 -1.215061
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1794390 0.0879233
0.0662208
Leave Link 202 at Thu Oct 20 15:14:18 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2807.3834360418 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3877
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.97D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 258
GePol: Fraction of low-weight points (<1% of avg) = 6.65%
GePol: Cavity surface area = 490.436 Ang**2
GePol: Cavity volume = 542.657 Ang**3
Leave Link 301 at Thu Oct 20 15:14:18 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 521 521 521 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:14:19 2022, MaxMem= 27487764480 cpu:
7.4 elap: 1.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:14:19 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.995670 0.013509 -0.004910 -0.091843 Ang= 10.67 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84446113140
Leave Link 401 at Thu Oct 20 15:14:23 2022, MaxMem= 27487764480 cpu:
32.9 elap: 4.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45093387.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2673.
Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2709 1266.
Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2673.
Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3043 119.
E= -1731.52118842630
DIIS: error= 3.84D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1731.52118842630 IErMin= 1 ErrMin= 3.84D-02
ErrMax= 3.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-01 BMatP= 5.95D-01
IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=3.39D-03 MaxDP=1.69D-01 OVMax= 0.00D+00

Cycle 2 Pass 1 IDiag 1:

RMSU= 3.37D-03 CP: 9.74D-01
E= -1732.02320048291 Delta-E= -0.502012056614 Rises=F Damp=F
DIIS: error= 3.00D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.02320048291 IErMin= 2 ErrMin= 3.00D-02
ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-01 BMatP= 5.95D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.000D+00 0.100D+01
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=3.93D-03 MaxDP=2.19D-01 DE=-5.02D-01 OVMax= 2.71D-01

Cycle 3 Pass 1 IDiag 1:

RMSU= 3.39D-03 CP: 9.75D-01 4.08D-01
E= -1731.56745763717 Delta-E= 0.455742845743 Rises=F Damp=F
DIIS: error= 4.15D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.02320048291 IErMin= 2 ErrMin= 3.00D-02
ErrMax= 4.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D+00 BMatP= 5.95D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.608D+00 0.392D+00
Coeff: 0.000D+00 0.608D+00 0.392D+00
Gap= 0.221 Goal= None Shift= 0.000
RMSDP=2.32D-03 MaxDP=1.39D-01 DE= 4.56D-01 OVMax= 1.76D-01

Cycle 4 Pass 1 IDiag 1:

RMSU= 8.76D-04 CP: 9.67D-01 6.75D-01 4.24D-01
E= -1732.76037882982 Delta-E= -1.192921192650 Rises=F Damp=F
DIIS: error= 6.31D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.76037882982 IErMin= 4 ErrMin= 6.31D-03
ErrMax= 6.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-02 BMatP= 5.95D-01
IDIUse=3 WtCom= 9.37D-01 WtEn= 6.31D-02
Coeff-Com: 0.116D-01 0.233D+00 0.162D+00 0.594D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.109D-01 0.218D+00 0.152D+00 0.620D+00
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=5.04D-04 MaxDP=3.02D-02 DE=-1.19D+00 OVMax= 5.36D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 3.71D-04 CP: 9.70D-01 7.03D-01 4.08D-01 6.36D-01
E= -1732.78326360653 Delta-E= -0.022884776714 Rises=F Damp=F
DIIS: error= 4.43D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.78326360653 IErMin= 5 ErrMin= 4.43D-03
ErrMax= 4.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-03 BMatP= 3.27D-02
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.43D-02
Coeff-Com: 0.143D-03 0.422D-01 0.172D-01 0.354D+00 0.586D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.196D+00 0.804D+00
Coeff: 0.137D-03 0.404D-01 0.164D-01 0.347D+00 0.596D+00
Gap= 0.172 Goal= None Shift= 0.000
RMSDP=2.25D-04 MaxDP=1.93D-02 DE=-2.29D-02 OVMax= 3.35D-02

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.24D-04 CP: 9.69D-01 7.01D-01 4.05D-01 7.36D-01 5.57D-01
E= -1732.79034503761 Delta-E= -0.007081431076 Rises=F Damp=F
DIIS: error= 1.40D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79034503761 IErMin= 6 ErrMin= 1.40D-03
ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 9.69D-03
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
Coeff-Com: -0.500D-03 0.644D-02-0.383D-02 0.157D+00 0.353D+00 0.488D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.415D-01 0.958D+00
Coeff: -0.493D-03 0.635D-02-0.377D-02 0.155D+00 0.349D+00 0.495D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=7.33D-05 MaxDP=5.64D-03 DE=-7.08D-03 OVMax= 9.14D-03

Cycle 7 Pass 1 IDiag 1:

RMSU= 3.30D-05 CP: 9.69D-01 7.00D-01 4.06D-01 7.43D-01 6.37D-01
CP: 5.34D-01
E= -1732.79130648755 Delta-E= -0.000961449938 Rises=F Damp=F
DIIS: error= 2.42D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79130648755 IErMin= 7 ErrMin= 2.42D-04
ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-05 BMatP= 1.14D-03
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03
Coeff-Com: -0.207D-03 0.630D-03-0.341D-02 0.586D-01 0.143D+00 0.263D+00
Coeff-Com: 0.538D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.206D-03 0.628D-03-0.340D-02 0.585D-01 0.143D+00 0.262D+00
Coeff: 0.540D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.58D-05 MaxDP=1.26D-03 DE=-9.61D-04 OVMax= 1.33D-03

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.00D-05 CP: 9.69D-01 7.00D-01 4.05D-01 7.45D-01 6.38D-01
CP: 5.60D-01 6.63D-01
E= -1732.79134860173 Delta-E= -0.000042114183 Rises=F Damp=F
DIIS: error= 1.03D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79134860173 IErMin= 8 ErrMin= 1.03D-04
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 5.77D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
Coeff-Com: -0.774D-04-0.182D-03-0.176D-02 0.206D-01 0.524D-01 0.110D+00
Coeff-Com: 0.315D+00 0.504D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.290D-01 0.971D+00
Coeff: -0.773D-04-0.182D-03-0.176D-02 0.205D-01 0.524D-01 0.110D+00
Coeff: 0.314D+00 0.505D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=4.72D-06 MaxDP=4.38D-04 DE=-4.21D-05 OVMax= 5.62D-04

Cycle 9 Pass 1 IDiag 1:

RMSU= 2.81D-06 CP: 9.69D-01 7.00D-01 4.05D-01 7.46D-01 6.38D-01
CP: 5.67D-01 6.90D-01 6.44D-01
E= -1732.79135391505 Delta-E= -0.000005313320 Rises=F Damp=F
DIIS: error= 3.01D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79135391505 IErMin= 9 ErrMin= 3.01D-05
ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 6.51D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-04-0.143D-03-0.687D-03 0.593D-02 0.153D-01 0.348D-01
Coeff-Com: 0.114D+00 0.249D+00 0.582D+00
Coeff: -0.363D-04-0.143D-03-0.687D-03 0.593D-02 0.153D-01 0.348D-01
Coeff: 0.114D+00 0.249D+00 0.582D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.48D-06 MaxDP=1.43D-04 DE=-5.31D-06 OVMax= 2.43D-04

Cycle 10 Pass 1 IDiag 1:

RMSU= 1.23D-06 CP: 9.69D-01 7.00D-01 4.05D-01 7.46D-01 6.38D-01
CP: 5.68D-01 6.95D-01 6.72D-01 7.49D-01
E= -1732.79135411071 Delta-E= -0.000000195661 Rises=F Damp=F
DIIS: error= 1.76D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79135411071 IErMin=10 ErrMin= 1.76D-05
ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 3.54D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.232D-05-0.609D-04-0.108D-03-0.419D-03-0.998D-03-0.725D-03
Coeff-Com: 0.763D-02 0.577D-01 0.400D+00 0.537D+00
Coeff: 0.232D-05-0.609D-04-0.108D-03-0.419D-03-0.998D-03-0.725D-03
Coeff: 0.763D-02 0.577D-01 0.400D+00 0.537D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=6.54D-07 MaxDP=6.01D-05 DE=-1.96D-07 OVMax= 1.01D-04

Cycle 11 Pass 1 IDiag 1:

RMSU= 3.39D-07 CP: 9.69D-01 7.00D-01 4.05D-01 7.46D-01 6.38D-01
CP: 5.68D-01 6.97D-01 6.86D-01 8.63D-01 6.69D-01
E= -1732.79135421114 Delta-E= -0.000000100429 Rises=F Damp=F
DIIS: error= 2.21D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.79135421114 IErMin=11 ErrMin= 2.21D-06
ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 1.26D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.238D-05-0.184D-04-0.406D-05-0.642D-03-0.164D-02-0.312D-02
Coeff-Com: -0.496D-02 0.104D-01 0.157D+00 0.263D+00 0.579D+00
Coeff: 0.238D-05-0.184D-04-0.406D-05-0.642D-03-0.164D-02-0.312D-02
Coeff: -0.496D-02 0.104D-01 0.157D+00 0.263D+00 0.579D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.71D-07 MaxDP=1.15D-05 DE=-1.00D-07 OVMax= 1.90D-05

Cycle 12 Pass 1 IDiag 1:

RMSU= 1.23D-07 CP: 9.69D-01 7.00D-01 4.05D-01 7.46D-01 6.38D-01
CP: 5.68D-01 6.97D-01 6.88D-01 8.77D-01 7.12D-01
CP: 7.39D-01
E= -1732.79135421534 Delta-E= -0.000000004201 Rises=F Damp=F
DIIS: error= 7.99D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.79135421534 IErMin=12 ErrMin= 7.99D-07
ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-10 BMatP= 5.27D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-05-0.207D-05 0.118D-04-0.276D-03-0.709D-03-0.156D-02
Coeff-Com: -0.358D-02-0.201D-02 0.273D-01 0.602D-01 0.307D+00 0.613D+00
Coeff: 0.110D-05-0.207D-05 0.118D-04-0.276D-03-0.709D-03-0.156D-02
Coeff: -0.358D-02-0.201D-02 0.273D-01 0.602D-01 0.307D+00 0.613D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=6.38D-08 MaxDP=4.37D-06 DE=-4.20D-09 OVMax= 8.48D-06

Cycle 13 Pass 1 IDiag 1:

RMSU= 4.13D-08 CP: 9.69D-01 7.00D-01 4.05D-01 7.46D-01 6.38D-01
CP: 5.68D-01 6.97D-01 6.89D-01 8.82D-01 7.18D-01
CP: 8.13D-01 7.08D-01
E= -1732.79135421598 Delta-E= -0.000000000644 Rises=F Damp=F
DIIS: error= 2.25D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1732.79135421598 IErMin=13 ErrMin= 2.25D-07
ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 7.67D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.143D-06 0.352D-06 0.700D-05-0.905D-04-0.231D-03-0.557D-03
Coeff-Com: -0.148D-02-0.204D-02-0.695D-03 0.572D-02 0.105D+00 0.322D+00
Coeff-Com: 0.573D+00
Coeff: 0.143D-06 0.352D-06 0.700D-05-0.905D-04-0.231D-03-0.557D-03
Coeff: -0.148D-02-0.204D-02-0.695D-03 0.572D-02 0.105D+00 0.322D+00
Coeff: 0.573D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.30D-08 MaxDP=1.05D-06 DE=-6.44D-10 OVMax= 2.38D-06

Cycle 14 Pass 1 IDiag 1:

RMSU= 1.36D-08 CP: 9.69D-01 7.00D-01 4.05D-01 7.46D-01 6.38D-01
CP: 5.68D-01 6.97D-01 6.90D-01 8.83D-01 7.19D-01
CP: 8.24D-01 7.65D-01 6.47D-01
E= -1732.79135421606 Delta-E= -0.000000000075 Rises=F Damp=F
DIIS: error= 6.95D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -1732.79135421606 IErMin=14 ErrMin= 6.95D-08
ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-12 BMatP= 8.06D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.549D-07 0.359D-06 0.173D-05-0.916D-05-0.232D-04-0.795D-04
Coeff-Com: -0.255D-03-0.604D-03-0.301D-02-0.364D-02 0.139D-01 0.820D-01
Coeff-Com: 0.273D+00 0.638D+00
Coeff: 0.549D-07 0.359D-06 0.173D-05-0.916D-05-0.232D-04-0.795D-04
Coeff: -0.255D-03-0.604D-03-0.301D-02-0.364D-02 0.139D-01 0.820D-01
Coeff: 0.273D+00 0.638D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=7.05D-09 MaxDP=4.55D-07 DE=-7.50D-11 OVMax= 1.04D-06
Error on total polarization charges = 0.01260
SCF Done: E(RB3LYP) = -1732.79135422 A.U. after 14 cycles
NFock= 14 Conv=0.70D-08 -V/T= 2.0079
KE= 1.719225075426D+03 PE=-9.698411562271D+03 EE= 3.439011696587D+03
Leave Link 502 at Thu Oct 20 15:16:39 2022, MaxMem= 27487764480 cpu:
1072.4 elap: 135.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 284
Leave Link 701 at Thu Oct 20 15:16:44 2022, MaxMem= 27487764480 cpu:
35.3 elap: 4.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:16:44 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:17:13 2022, MaxMem= 27487764480 cpu:
225.5 elap: 28.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.20219558D+01 1.20846227D+00-3.00356783D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000008993 -0.000375788 0.000316529
2 6 -0.000144272 0.000641810 -0.000807957
3 6 0.001074664 -0.000151093 -0.000504916
4 6 -0.000394020 0.000093239 -0.000269201
5 6 0.000329138 0.000065399 0.000242634
6 6 -0.000055843 -0.000008266 0.000134433
7 1 0.000035336 -0.000044861 -0.000024404
8 1 0.000064623 0.000180040 0.001439040
9 1 0.000060387 -0.000089389 0.000092600
10 1 -0.000009660 -0.000007324 -0.000007642
11 1 0.000084013 -0.000002747 0.000094145
12 7 0.000098252 -0.001459073 0.001692241
13 1 0.000100940 -0.000263915 0.000625424
14 6 0.000565351 -0.001439872 -0.009630888
15 7 0.000307779 -0.000070371 0.002186467
16 1 0.000147064 -0.000003000 0.000143151
17 6 -0.001058487 -0.000889661 0.000106733
18 6 0.000464330 0.000257825 -0.000110024
19 6 -0.000132683 0.000416639 0.000115642
20 6 -0.000104218 0.000090705 0.000221036
21 1 0.000202871 0.000175538 0.000272277
22 16 0.000051632 -0.000053684 -0.000034229
23 1 -0.000001307 -0.000079813 -0.000045151
24 1 0.000038127 0.000002630 -0.000078261
25 8 -0.001074200 0.002339010 0.004346454
26 1 0.000612600 -0.002877511 0.002778809
27 8 -0.001372602 0.002727495 -0.001731353
28 6 0.001553970 -0.000553605 0.001305312
29 6 0.000212734 0.002877152 -0.002033758
30 6 -0.000672886 -0.000579621 -0.000929670
31 6 0.000320084 -0.001005921 0.000632643
32 1 -0.000163671 -0.000450892 0.000290453
33 6 0.001441235 0.000660314 0.000639799
34 8 -0.000474899 0.000830576 -0.000756476
35 6 0.000426521 -0.002138375 0.001195173
36 1 -0.000364061 0.000429858 0.000496286
37 1 -0.000836794 -0.001405102 -0.000782961
38 6 -0.000534789 0.000056065 -0.001376787
39 6 0.001784546 0.005924819 0.002339156
40 1 0.000242688 0.000307867 -0.000178293
41 1 0.000135871 0.000599771 0.000587688
42 1 -0.000160777 0.000520742 0.000002506
43 1 -0.000698517 -0.002456493 -0.001003978
44 8 0.009385377 -0.001544546 -0.005920515
45 6 0.006665684 0.003996694 -0.001328999
46 1 -0.006350662 0.000760837 0.000928940
47 8 -0.003275658 -0.006300743 -0.005613386
48 8 -0.008516820 0.000296642 0.009943281
-------------------------------------------------------------------
Cartesian Forces: Max 0.009943281 RMS 0.002267132
Leave Link 716 at Thu Oct 20 15:17:14 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.011634763 RMS 0.001833449
Search for a local minimum.
Step number 11 out of a maximum of 244
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .18387D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 10 11
DE= -2.57D-03 DEPred=-3.35D-03 R= 7.68D-01
TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.6971D+00 3.1133D+00
Trust test= 7.68D-01 RLast= 1.04D+00 DXMaxT set to 1.70D+00
ITU= 1 1 1 1 0 -1 -1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00142 0.00236 0.00239 0.00274 0.00415
Eigenvalues --- 0.00749 0.01281 0.01295 0.01303 0.01385
Eigenvalues --- 0.01477 0.01647 0.01688 0.01731 0.01796
Eigenvalues --- 0.01834 0.01856 0.01911 0.01925 0.01934
Eigenvalues --- 0.01988 0.02024 0.02055 0.02076 0.02082
Eigenvalues --- 0.02091 0.02102 0.02123 0.02133 0.02136
Eigenvalues --- 0.02141 0.02145 0.02152 0.02155 0.02157
Eigenvalues --- 0.02159 0.02161 0.02168 0.02243 0.02663
Eigenvalues --- 0.04625 0.04868 0.06163 0.06624 0.08107
Eigenvalues --- 0.10001 0.10559 0.14437 0.15875 0.15945
Eigenvalues --- 0.15959 0.15981 0.15991 0.15999 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16005 0.16013 0.16071 0.17251
Eigenvalues --- 0.19939 0.20910 0.20997 0.21954 0.22001
Eigenvalues --- 0.22002 0.22305 0.22438 0.22468 0.23101
Eigenvalues --- 0.23452 0.23500 0.23527 0.24056 0.24366
Eigenvalues --- 0.24896 0.24960 0.24982 0.25104 0.25465
Eigenvalues --- 0.26630 0.28440 0.30537 0.31052 0.31404
Eigenvalues --- 0.32810 0.33708 0.33723 0.34279 0.35096
Eigenvalues --- 0.35159 0.35206 0.35273 0.35800 0.35804
Eigenvalues --- 0.35971 0.36076 0.36910 0.37187 0.37230
Eigenvalues --- 0.37238 0.38752 0.39485 0.40719 0.40892
Eigenvalues --- 0.41057 0.41350 0.41766 0.42151 0.42158
Eigenvalues --- 0.43981 0.44682 0.45059 0.45305 0.45540
Eigenvalues --- 0.45676 0.45713 0.46188 0.46268 0.46393
Eigenvalues --- 0.46482 0.46665 0.47018 0.47862 0.48452
Eigenvalues --- 0.48646 0.50636 0.54718 0.55431 0.64386
Eigenvalues --- 1.008011000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.72189160D-03 EMin= 1.42119672D-03
Quartic linear search produced a step of -0.12134.
Iteration 1 RMS(Cart)= 0.38349105 RMS(Int)= 0.01502460
Iteration 2 RMS(Cart)= 0.20074644 RMS(Int)= 0.00326480
Iteration 3 RMS(Cart)= 0.00678460 RMS(Int)= 0.00037282
Iteration 4 RMS(Cart)= 0.00001027 RMS(Int)= 0.00037281
Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037281
Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000012
ITry= 1 IFail=0 DXMaxC= 1.84D+00 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00
Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63789 -0.00002 0.00007 -0.00044 -0.00037 2.63752
R2 2.63959 0.00012 -0.00003 0.00031 0.00027 2.63987
R3 2.05189 0.00000 0.00001 -0.00004 -0.00004 2.05185
R4 2.64244 -0.00019 -0.00005 -0.00001 -0.00006 2.64238
R5 2.05096 -0.00110 0.00001 -0.00213 -0.00212 2.04884
R6 2.64274 0.00001 -0.00000 -0.00003 -0.00003 2.64272
R7 2.70524 0.00100 0.00025 0.00034 0.00059 2.70583
R8 2.63779 0.00016 -0.00003 0.00057 0.00055 2.63834
R9 2.05127 0.00010 -0.00001 0.00029 0.00028 2.05155
R10 2.64014 -0.00017 0.00002 -0.00031 -0.00029 2.63985
R11 2.05195 -0.00001 -0.00002 0.00003 0.00002 2.05196
R12 2.05176 0.00006 0.00001 0.00013 0.00015 2.05191
R13 1.91039 -0.00003 -0.00005 -0.00005 -0.00009 1.91030
R14 2.59217 0.00063 0.00023 -0.00013 0.00010 2.59227
R15 2.59967 -0.00038 0.00018 -0.00079 -0.00061 2.59905
R16 2.33296 0.00470 0.00006 0.00250 0.00280 2.33575
R17 1.91050 -0.00007 -0.00004 0.00017 0.00013 1.91062
R18 2.68476 0.00059 0.00016 -0.00001 0.00015 2.68491
R19 2.71164 -0.00026 0.00001 -0.00058 -0.00057 2.71107
R20 2.59013 0.00002 -0.00003 0.00013 0.00010 2.59023
R21 2.57802 0.00011 0.00002 0.00010 0.00012 2.57815
R22 2.04760 -0.00014 0.00000 -0.00026 -0.00026 2.04734
R23 3.27067 -0.00004 -0.00001 -0.00010 -0.00011 3.27055
R24 2.04214 0.00001 0.00001 -0.00003 -0.00002 2.04213
R25 3.28857 -0.00000 0.00006 -0.00041 -0.00035 3.28822
R26 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04242
R27 3.52824 0.00089 0.00416 -0.00701 -0.00303 3.52520
R28 1.84654 0.00319 0.00054 0.00007 0.00064 1.84718
R29 2.57277 0.00175 0.00084 -0.00271 -0.00187 2.57090
R30 2.63178 0.00167 -0.00015 0.00414 0.00400 2.63577
R31 2.66545 0.00201 0.00068 -0.00147 -0.00077 2.66468
R32 2.64397 -0.00132 -0.00038 -0.00046 -0.00085 2.64312
R33 2.05262 0.00000 0.00006 -0.00041 -0.00035 2.05227
R34 2.63522 -0.00133 -0.00028 0.00174 0.00147 2.63669
R35 2.60524 -0.00249 -0.00081 0.00111 0.00029 2.60553
R36 2.63989 0.00017 0.00012 -0.00056 -0.00045 2.63944
R37 2.04932 0.00037 0.00001 0.00071 0.00072 2.05003
R38 2.65503 -0.00130 -0.00012 -0.00161 -0.00174 2.65330
R39 2.04289 0.00143 0.00019 0.00082 0.00101 2.04389
R40 2.69116 -0.00010 -0.00043 0.00263 0.00221 2.69337
R41 2.86869 0.00081 -0.00201 0.00907 0.00706 2.87575
R42 2.07095 0.00032 0.00008 0.00032 0.00039 2.07135
R43 2.06081 -0.00037 -0.00009 0.00017 0.00008 2.06089
R44 2.07107 0.00023 0.00007 0.00016 0.00024 2.07130
R45 2.08928 -0.00179 0.00035 -0.00430 -0.00395 2.08533
R46 2.67045 0.00310 0.00250 -0.00581 -0.00331 2.66714
R47 2.98840 -0.00601 0.00051 -0.00971 -0.00921 2.97919
R48 1.88490 -0.00588 -0.00216 0.00010 -0.00206 1.88284
R49 2.37202 -0.00901 -0.00198 0.00352 0.00154 2.37356
R50 2.41154 -0.01163 -0.00147 -0.00309 -0.00456 2.40698
A1 2.09576 0.00021 0.00003 0.00041 0.00044 2.09620
A2 2.09004 -0.00010 0.00005 -0.00053 -0.00048 2.08956
A3 2.09738 -0.00012 -0.00009 0.00013 0.00004 2.09742
A4 2.09416 -0.00012 -0.00012 0.00043 0.00030 2.09446
A5 2.10747 0.00040 0.00004 0.00148 0.00151 2.10898
A6 2.08155 -0.00028 0.00008 -0.00192 -0.00185 2.07970
A7 2.09386 -0.00007 0.00009 -0.00084 -0.00076 2.09310
A8 2.09077 0.00101 0.00026 0.00157 0.00183 2.09260
A9 2.09786 -0.00093 -0.00036 -0.00081 -0.00116 2.09670
A10 2.09281 0.00025 0.00003 0.00065 0.00068 2.09349
A11 2.08218 -0.00003 -0.00010 0.00060 0.00049 2.08268
A12 2.10819 -0.00022 0.00007 -0.00125 -0.00118 2.10701
A13 2.09698 -0.00022 -0.00010 -0.00013 -0.00023 2.09675
A14 2.08972 0.00010 0.00011 -0.00026 -0.00015 2.08957
A15 2.09649 0.00012 -0.00001 0.00039 0.00038 2.09686
A16 2.09277 -0.00005 0.00007 -0.00047 -0.00041 2.09236
A17 2.09513 0.00004 -0.00006 0.00028 0.00022 2.09535
A18 2.09529 0.00001 -0.00001 0.00019 0.00019 2.09547
A19 2.05333 -0.00045 0.00028 -0.00252 -0.00231 2.05101
A20 2.13843 0.00067 -0.00029 0.00231 0.00188 2.14031
A21 2.08720 -0.00027 0.00021 -0.00232 -0.00219 2.08501
A22 1.99698 0.00116 0.00050 0.00507 0.00716 2.00414
A23 2.14050 0.00316 0.00035 0.00420 0.00349 2.14399
A24 2.14497 -0.00424 -0.00077 -0.00844 -0.00999 2.13498
A25 2.08813 0.00022 0.00005 0.00112 0.00117 2.08929
A26 2.13595 -0.00078 -0.00019 -0.00186 -0.00205 2.13390
A27 2.05579 0.00055 0.00023 0.00093 0.00116 2.05695
A28 2.16201 -0.00064 -0.00019 -0.00042 -0.00062 2.16139
A29 2.15039 0.00060 0.00023 0.00029 0.00051 2.15090
A30 1.97000 0.00006 -0.00004 0.00028 0.00025 1.97024
A31 1.96458 0.00000 0.00006 -0.00027 -0.00020 1.96438
A32 2.15066 -0.00013 -0.00003 -0.00040 -0.00043 2.15023
A33 2.16794 0.00013 -0.00004 0.00065 0.00061 2.16855
A34 1.94331 -0.00001 0.00003 -0.00019 -0.00016 1.94315
A35 2.22997 -0.00003 -0.00001 -0.00005 -0.00005 2.22991
A36 2.10991 0.00004 -0.00002 0.00024 0.00022 2.11013
A37 1.94589 -0.00003 -0.00007 0.00023 0.00016 1.94605
A38 2.24631 -0.00007 0.00013 -0.00102 -0.00089 2.24543
A39 2.09098 0.00010 -0.00006 0.00079 0.00073 2.09171
A40 1.60097 -0.00002 0.00002 -0.00004 -0.00003 1.60095
A41 1.93783 0.00568 0.00316 0.00495 0.00811 1.94594
A42 2.08081 -0.00161 -0.00014 -0.00453 -0.00475 2.07606
A43 2.12835 0.00340 0.00065 0.00556 0.00612 2.13447
A44 2.07392 -0.00178 -0.00050 -0.00074 -0.00129 2.07263
A45 2.10845 0.00048 -0.00004 0.00221 0.00217 2.11062
A46 2.06832 -0.00080 -0.00006 -0.00379 -0.00385 2.06447
A47 2.10639 0.00032 0.00010 0.00157 0.00168 2.10806
A48 2.09794 0.00077 0.00060 -0.00259 -0.00200 2.09593
A49 1.99476 0.00346 0.00014 0.00685 0.00693 2.00170
A50 2.19048 -0.00423 -0.00074 -0.00423 -0.00503 2.18546
A51 2.10633 0.00015 0.00041 -0.00236 -0.00197 2.10437
A52 2.09340 -0.00060 -0.00053 0.00086 0.00034 2.09373
A53 2.08306 0.00046 0.00014 0.00160 0.00175 2.08480
A54 2.10978 0.00011 -0.00040 0.00296 0.00255 2.11234
A55 2.11781 -0.00091 -0.00073 -0.00064 -0.00140 2.11641
A56 2.05556 0.00080 0.00113 -0.00222 -0.00112 2.05444
A57 2.06659 -0.00407 -0.00009 -0.00429 -0.00438 2.06221
A58 2.06983 0.00026 -0.00006 0.00033 0.00027 2.07010
A59 2.11571 0.00020 -0.00095 0.00303 0.00210 2.11780
A60 2.09721 -0.00045 0.00105 -0.00350 -0.00243 2.09478
A61 1.94595 -0.00004 0.00011 -0.00085 -0.00075 1.94521
A62 1.85421 -0.00093 -0.00062 0.00082 0.00020 1.85440
A63 1.94590 -0.00045 0.00014 -0.00263 -0.00249 1.94341
A64 1.90711 0.00055 0.00020 0.00081 0.00100 1.90811
A65 1.90237 0.00017 -0.00001 0.00025 0.00025 1.90262
A66 1.90733 0.00072 0.00018 0.00174 0.00192 1.90925
A67 1.88490 -0.00031 0.00064 0.00248 0.00330 1.88820
A68 1.96296 0.00290 -0.00177 0.00142 -0.00060 1.96236
A69 1.95900 -0.00003 0.00658 -0.02954 -0.02303 1.93597
A70 1.93032 -0.00060 -0.00227 0.00666 0.00441 1.93472
A71 1.82264 0.00283 -0.00155 0.02560 0.02418 1.84682
A72 1.89910 -0.00476 -0.00180 -0.00455 -0.00654 1.89255
A73 1.72495 0.00374 -0.00064 0.01317 0.01253 1.73748
A74 2.04539 0.00554 0.00382 -0.00661 -0.00334 2.04205
A75 2.00004 -0.00965 -0.00360 -0.00073 -0.00488 1.99517
A76 2.23703 0.00417 -0.00111 0.01023 0.00857 2.24560
A77 2.80389 0.00146 0.02385 0.13739 0.16147 2.96536
A78 3.03387 -0.00208 0.00702 -0.10902 -0.10217 2.93170
A79 2.18567 -0.00180 0.05396 -0.25246 -0.19655 1.98912
A80 3.73692 -0.00121 0.00754 -0.06733 -0.05911 3.67781
D1 0.00834 -0.00013 0.00001 -0.00274 -0.00273 0.00561
D2 -3.13536 -0.00036 0.00020 -0.01028 -0.01009 3.13774
D3 -3.13850 -0.00005 -0.00008 -0.00030 -0.00037 -3.13888
D4 0.00099 -0.00028 0.00011 -0.00784 -0.00774 -0.00675
D5 -0.00257 -0.00006 0.00004 -0.00106 -0.00101 -0.00358
D6 3.13730 -0.00001 -0.00001 -0.00016 -0.00017 3.13713
D7 -3.13889 -0.00014 0.00013 -0.00351 -0.00338 3.14092
D8 0.00098 -0.00008 0.00008 -0.00261 -0.00253 -0.00155
D9 -0.00951 0.00028 -0.00017 0.00590 0.00573 -0.00378
D10 -3.11106 0.00021 -0.00001 0.00820 0.00819 -3.10288
D11 3.13415 0.00050 -0.00035 0.01332 0.01297 -3.13607
D12 0.03260 0.00043 -0.00020 0.01563 0.01542 0.04802
D13 0.00492 -0.00024 0.00027 -0.00525 -0.00499 -0.00007
D14 -3.13601 -0.00009 0.00018 -0.00079 -0.00061 -3.13662
D15 3.10631 -0.00012 0.00012 -0.00751 -0.00738 3.09893
D16 -0.03462 0.00003 0.00004 -0.00304 -0.00299 -0.03762
D17 1.68421 0.00104 -0.00256 0.02976 0.02720 1.71142
D18 -1.55653 0.00055 0.00000 0.00000 0.00000 -1.55652
D19 -1.41725 0.00095 -0.00241 0.03207 0.02965 -1.38760
D20 1.62520 0.00045 0.00015 0.00231 0.00245 1.62765
D21 0.00085 0.00005 -0.00021 0.00145 0.00124 0.00209
D22 -3.14076 0.00011 -0.00007 0.00246 0.00239 -3.13836
D23 -3.14142 -0.00010 -0.00013 -0.00308 -0.00320 3.13857
D24 0.00016 -0.00004 0.00002 -0.00207 -0.00205 -0.00189
D25 -0.00203 0.00010 0.00006 0.00170 0.00176 -0.00027
D26 3.14129 0.00005 0.00011 0.00081 0.00091 -3.14099
D27 3.13958 0.00004 -0.00008 0.00069 0.00061 3.14018
D28 -0.00029 -0.00001 -0.00003 -0.00020 -0.00024 -0.00053
D29 -3.13300 0.00196 0.00113 0.03927 0.04101 -3.09199
D30 0.04863 -0.00008 -0.00227 0.01682 0.01393 0.06256
D31 -0.09241 0.00144 0.00373 0.00894 0.01330 -0.07912
D32 3.08921 -0.00059 0.00034 -0.01350 -0.01378 3.07544
D33 -0.02707 -0.00141 -0.00147 -0.01593 -0.01790 -0.04498
D34 -3.07928 -0.00119 -0.00281 -0.01843 -0.02175 -3.10103
D35 3.07437 0.00082 0.00194 0.00691 0.00936 3.08373
D36 0.02216 0.00104 0.00060 0.00441 0.00552 0.02768
D37 1.12520 0.00324 0.03604 0.15464 0.18751 1.31271
D38 -1.32206 0.00151 -0.01325 0.28645 0.27636 -1.04570
D39 1.57540 -0.00084 0.00000 0.00000 -0.00000 1.57540
D40 -1.61204 -0.00042 -0.00007 0.00434 0.00427 -1.60777
D41 -1.47837 -0.00061 -0.00131 -0.00248 -0.00379 -1.48216
D42 1.61737 -0.00019 -0.00138 0.00186 0.00048 1.61786
D43 3.10533 0.00025 0.00011 0.00249 0.00260 3.10793
D44 -0.03996 0.00009 0.00023 -0.00241 -0.00218 -0.04214
D45 0.00537 -0.00015 0.00017 -0.00145 -0.00128 0.00408
D46 -3.13992 -0.00031 0.00028 -0.00635 -0.00606 3.13720
D47 -3.10823 -0.00017 0.00004 -0.00218 -0.00214 -3.11037
D48 0.03652 -0.00027 -0.00009 -0.00359 -0.00368 0.03284
D49 -0.00795 0.00019 -0.00003 0.00171 0.00168 -0.00626
D50 3.13681 0.00009 -0.00016 0.00030 0.00015 3.13695
D51 -0.00027 0.00004 -0.00023 0.00051 0.00028 0.00001
D52 3.13901 -0.00002 -0.00004 -0.00121 -0.00125 3.13776
D53 -3.13812 0.00021 -0.00034 0.00547 0.00512 -3.13300
D54 0.00116 0.00014 -0.00015 0.00375 0.00359 0.00475
D55 0.00660 -0.00014 -0.00008 -0.00121 -0.00129 0.00530
D56 -3.13791 -0.00005 0.00003 0.00009 0.00013 -3.13779
D57 -0.00355 0.00006 0.00018 0.00038 0.00056 -0.00299
D58 3.14012 0.00011 0.00001 0.00193 0.00194 -3.14113
D59 -3.13449 0.00209 -0.00392 0.11545 0.11152 -3.02298
D60 -0.00839 0.00323 -0.00271 0.13788 0.13519 0.12680
D61 3.11995 0.00086 0.00214 0.00624 0.00833 3.12828
D62 -0.01413 0.00064 0.00132 0.00831 0.00957 -0.00456
D63 -0.00664 -0.00030 0.00097 -0.01554 -0.01457 -0.02120
D64 -3.14072 -0.00052 0.00014 -0.01348 -0.01332 3.12915
D65 -3.12136 -0.00080 -0.00195 -0.00808 -0.01011 -3.13147
D66 0.01784 -0.00006 -0.00156 0.00841 0.00683 0.02467
D67 0.00481 0.00035 -0.00074 0.01424 0.01348 0.01829
D68 -3.13919 0.00108 -0.00035 0.03072 0.03042 -3.10876
D69 -0.00304 0.00018 0.00013 0.00466 0.00477 0.00174
D70 -3.11399 -0.00026 -0.00109 0.00099 -0.00010 -3.11409
D71 3.13088 0.00040 0.00097 0.00253 0.00347 3.13435
D72 0.01993 -0.00004 -0.00024 -0.00114 -0.00140 0.01853
D73 0.00669 -0.00027 -0.00058 -0.00208 -0.00270 0.00400
D74 3.13807 0.00056 0.00049 0.00994 0.01041 -3.13470
D75 -3.13221 -0.00111 -0.00102 -0.02056 -0.02155 3.12942
D76 -0.00084 -0.00028 0.00006 -0.00853 -0.00844 -0.00928
D77 3.13834 -0.00107 0.00011 -0.03746 -0.03736 3.10098
D78 -0.00580 -0.00028 0.00052 -0.01995 -0.01941 -0.02521
D79 0.01432 -0.00009 -0.00144 0.00761 0.00618 0.02050
D80 -3.09563 -0.00034 -0.00455 0.01310 0.00855 -3.08708
D81 3.12545 0.00033 -0.00024 0.01125 0.01100 3.13645
D82 0.01551 0.00008 -0.00335 0.01674 0.01337 0.02888
D83 -0.01615 0.00014 0.00166 -0.00888 -0.00720 -0.02336
D84 3.09414 0.00040 0.00474 -0.01419 -0.00946 3.08468
D85 3.13530 -0.00065 0.00063 -0.02050 -0.01986 3.11544
D86 -0.03760 -0.00040 0.00370 -0.02581 -0.02211 -0.05971
D87 1.06563 -0.00009 -0.00013 -0.00213 -0.00226 1.06337
D88 -3.14141 -0.00002 -0.00021 -0.00113 -0.00134 3.14043
D89 -1.06503 0.00004 -0.00030 0.00002 -0.00028 -1.06531
D90 -0.67454 -0.00066 -0.01707 0.03795 0.02090 -0.65364
D91 -2.80945 -0.00156 -0.01354 0.02692 0.01341 -2.79604
D92 1.32522 0.00256 -0.01483 0.05432 0.03943 1.36465
D93 2.49920 -0.00093 -0.02023 0.04346 0.02325 2.52245
D94 0.36428 -0.00183 -0.01670 0.03242 0.01577 0.38005
D95 -1.78423 0.00229 -0.01799 0.05983 0.04179 -1.74245
D96 -2.08178 -0.00022 -0.03522 0.07775 0.04253 -2.03925
D97 2.09236 -0.00139 -0.03331 0.06890 0.03558 2.12794
D98 0.09992 -0.00176 -0.02933 0.03720 0.00787 0.10779
D99 -1.04430 0.00001 0.02389 -0.04092 -0.01690 -1.06120
D100 2.13480 -0.00166 0.03454 -0.11574 -0.08105 2.05375
D101 0.99315 0.00129 0.02706 -0.03753 -0.01054 0.98262
D102 -2.11093 -0.00038 0.03771 -0.11235 -0.07469 -2.18563
D103 3.05486 -0.00018 0.02287 -0.01857 0.00421 3.05907
D104 -0.04922 -0.00185 0.03352 -0.09339 -0.05995 -0.10917
Item Value Threshold Converged?
Maximum Force 0.011635 0.000450 NO
RMS Force 0.001839 0.000300 NO
Maximum Displacement 1.841864 0.001800 NO
RMS Displacement 0.577961 0.001200 NO
Predicted change in Energy=-2.395620D-03
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Thu Oct 20 15:17:17 2022, MaxMem= 27487764480 cpu:
19.4 elap: 3.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.790072 1.369021 -0.313242
2 6 0 3.517352 0.986983 -0.740153
3 6 0 2.835733 -0.038009 -0.076834
4 6 0 3.432583 -0.682421 1.011380
5 6 0 4.707695 -0.301326 1.433383
6 6 0 5.387834 0.724302 0.772348
7 1 0 5.314203 2.167221 -0.830067
8 1 0 3.040824 1.481617 -1.579046
9 1 0 2.896576 -1.480097 1.516366
10 1 0 5.168917 -0.806195 2.276863
11 1 0 6.379708 1.019349 1.101200
12 7 0 1.550513 -0.460479 -0.545828
13 1 0 1.514709 -1.282699 -1.132824
14 6 0 0.380916 0.112526 -0.115171
15 7 0 -0.762885 -0.457679 -0.623305
16 1 0 -0.691919 -1.212395 -1.292337
17 6 0 -2.058194 0.041576 -0.320696
18 6 0 -2.730243 1.042643 -1.098120
19 6 0 -2.816678 -0.420937 0.723135
20 6 0 -3.979346 1.321053 -0.625326
21 1 0 -2.282836 1.524420 -1.959215
22 16 0 -4.357548 0.365175 0.778608
23 1 0 -2.550458 -1.172431 1.452642
24 1 0 -4.703419 2.027308 -1.006179
25 8 0 0.351633 1.076096 0.658415
26 1 0 0.185505 2.717139 -0.212969
27 8 0 0.230033 3.692593 -0.168410
28 6 0 0.072876 4.255403 -1.396988
29 6 0 0.252167 5.631506 -1.537137
30 6 0 -0.274871 3.497398 -2.534023
31 6 0 0.116407 6.250890 -2.783826
32 1 0 0.508333 6.209660 -0.654220
33 6 0 -0.412330 4.120499 -3.774846
34 8 0 -0.470906 2.154110 -2.292770
35 6 0 -0.204728 5.501725 -3.918057
36 1 0 0.284402 7.318344 -2.879631
37 1 0 -0.684531 3.558585 -4.658010
38 6 0 -0.874654 1.327233 -3.381189
39 6 0 -0.287850 6.145497 -5.294451
40 1 0 -0.128365 1.328601 -4.184000
41 1 0 -0.970035 0.318109 -2.978783
42 1 0 -1.839492 1.648702 -3.790031
43 1 0 -0.728822 7.150411 -5.178586
44 8 0 -1.035598 5.370932 -6.207111
45 6 0 1.151000 6.374511 -5.896683
46 1 0 -0.322093 5.162783 -6.870670
47 8 0 1.925468 7.125599 -5.253493
48 8 0 1.376791 5.733447 -6.973906
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395715 0.000000
3 C 2.419724 1.398286 0.000000
4 C 2.793889 2.421148 1.398465 0.000000
5 C 2.418170 2.793011 2.419573 1.396149 0.000000
6 C 1.396957 2.419785 2.795612 2.420540 1.396949
7 H 1.085792 2.151679 3.401943 3.879675 3.403643
8 H 2.162130 1.084197 2.146617 3.398064 3.877121
9 H 3.879467 3.400547 2.149792 1.085634 2.162531
10 H 3.403488 3.878857 3.402020 2.152121 1.085853
11 H 2.156354 3.403632 3.881434 3.404356 2.156422
12 N 3.727722 2.449768 1.431861 2.452823 3.729665
13 H 4.293173 3.052249 2.099874 2.938738 4.212323
14 C 4.588972 3.315495 2.459727 3.348690 4.614142
15 N 5.853914 4.518975 3.663988 4.508287 5.846509
16 H 6.137960 4.781227 3.911644 4.753893 6.116815
17 C 6.975737 5.670666 4.900645 5.696246 6.997973
18 C 7.568203 6.258090 5.761157 6.738416 7.971053
19 C 7.882935 6.651570 5.721567 6.261367 7.558766
20 C 8.775100 7.505016 6.970882 7.850439 9.073868
21 H 7.263567 5.951230 5.673120 6.808861 7.981892
22 S 9.267081 8.044087 7.255179 7.863699 9.113264
23 H 7.966223 6.803656 5.712903 6.019269 7.310266
24 H 9.541482 8.290605 7.871978 8.809523 9.997153
25 O 4.552984 3.462039 2.820031 3.564999 4.633913
26 H 4.798907 3.791117 3.825321 4.857936 5.680828
27 O 5.119953 4.295775 4.551423 5.548781 6.210200
28 C 5.635392 4.793581 5.273478 6.439718 7.089169
29 C 6.345020 5.733081 6.399273 7.515028 7.992134
30 C 5.925834 4.888877 5.311567 6.617097 7.415968
31 C 7.195802 6.591794 7.367007 8.571546 9.044131
32 H 6.471580 6.028096 6.692050 7.669826 8.024068
33 C 6.827761 5.871175 6.443477 7.794828 8.537730
34 O 5.675630 4.436103 4.544185 5.848122 6.836029
35 C 7.417679 6.658517 7.395137 8.704770 9.297591
36 H 7.891886 7.423980 8.275318 9.437332 9.809535
37 H 7.324103 6.294329 6.805507 8.190161 9.004448
38 C 6.442295 5.136201 5.152632 6.471913 7.549498
39 C 8.568107 7.863299 8.672718 10.011272 10.572641
40 H 6.259027 5.026733 5.246171 6.611847 7.589409
41 H 6.433378 5.059200 4.799167 6.025404 7.217169
42 H 7.491155 6.199630 6.204076 7.502163 8.599554
43 H 9.357042 8.701583 9.508276 10.816017 11.349108
44 O 9.202793 8.356794 9.045670 10.426616 11.114723
45 C 8.335022 7.823994 8.822096 10.135444 10.533126
46 H 9.139296 8.352359 9.120105 10.506698 11.140581
47 O 8.108651 7.783762 8.885025 10.123497 10.373732
48 O 8.663898 8.122229 9.110862 10.447699 10.871794
6 7 8 9 10
6 C 0.000000
7 H 2.157585 0.000000
8 H 3.407497 2.489835 0.000000
9 H 3.408709 4.965239 4.286505 0.000000
10 H 2.157292 4.302944 4.962952 2.489183 0.000000
11 H 1.085823 2.486505 4.306456 4.307180 2.486123
12 N 4.226857 4.599018 2.657123 2.665361 4.602168
13 H 4.760128 5.140988 3.188978 2.994449 5.020582
14 C 5.121639 5.391676 3.330533 3.395130 5.430545
15 N 6.416874 6.622979 4.375215 4.360641 6.612013
16 H 6.706498 6.907170 4.612296 4.564841 6.874124
17 C 7.556731 7.689607 5.445837 5.499094 7.726393
18 C 8.336856 8.127093 5.807685 6.697825 8.786662
19 C 8.284202 8.673075 6.574958 5.864496 8.144459
20 C 9.489661 9.334237 7.086476 7.727327 9.830493
21 H 8.181736 7.707345 5.337388 6.923373 8.882834
22 S 9.751998 9.968850 7.844799 7.521412 9.714443
23 H 8.190047 8.844034 6.891845 5.456089 7.771886
24 H 10.329297 10.020147 7.784552 8.742142 10.782862
25 O 5.049759 5.294643 3.521708 3.707687 5.419282
26 H 5.657426 5.194878 3.397870 5.287465 6.591474
27 O 6.024839 5.349143 3.844327 6.058518 7.114142
28 C 6.739693 5.670398 4.066417 7.025445 8.067625
29 C 7.469233 6.174579 4.999994 8.178733 8.953491
30 C 7.119577 5.992544 3.996147 7.158155 8.443954
31 C 8.424814 6.892794 5.722733 9.273033 10.046933
32 H 7.478889 6.282406 5.442720 8.339515 8.918212
33 C 8.114988 6.729057 4.869241 8.385252 9.594050
34 O 6.764919 5.967173 3.646079 6.249553 7.839167
35 C 8.723555 7.149350 5.671494 9.375333 10.346156
36 H 9.102931 7.485565 6.584586 10.176483 10.791480
37 H 8.625287 7.250783 5.260427 8.737023 10.070085
38 C 7.538843 6.746537 4.313064 6.788912 8.549258
39 C 9.920120 8.193924 6.829061 10.708757 11.637315
40 H 7.440364 6.447767 4.105235 7.037984 8.623299
41 H 7.393137 6.894044 4.404544 6.196014 8.159203
42 H 8.596747 7.759227 5.360397 7.770301 9.589135
43 H 10.682789 8.958792 7.700789 11.508760 12.396557
44 O 10.562409 8.916072 7.291294 11.047655 12.191419
45 C 9.713475 7.791286 6.793662 10.940530 11.597976
46 H 10.522315 8.788067 7.270590 11.172737 12.225271
47 O 9.448563 7.458936 6.826428 10.992363 11.407873
48 O 10.059048 8.122064 7.067643 11.244095 11.946708
11 12 13 14 15
11 H 0.000000
12 N 5.312600 0.000000
13 H 5.827392 1.010886 0.000000
14 C 6.187681 1.371772 2.065855 0.000000
15 N 7.494810 2.314697 2.475420 1.375360 0.000000
16 H 7.792151 2.480152 2.213503 2.071741 1.011057
17 C 8.612550 3.650412 3.896010 2.448782 1.420793
18 C 9.371701 4.570479 4.840252 3.392730 2.519308
19 C 9.316162 4.547987 4.790421 3.348425 2.456077
20 C 10.506280 5.810294 6.100960 4.553315 3.675528
21 H 9.201136 4.542252 4.794183 3.534051 2.832600
22 S 10.762001 6.110730 6.391593 4.828635 3.945130
23 H 9.201917 4.617220 4.818960 3.564002 2.831227
24 H 11.326639 6.746308 7.045375 5.505520 4.674351
25 O 6.044582 2.290978 3.182012 1.236026 2.288542
26 H 6.555736 3.474377 4.314118 2.613763 3.338755
27 O 6.824709 4.374256 5.228194 3.583641 4.291570
28 C 7.515924 5.014721 5.728808 4.347571 4.848734
29 C 8.110461 6.307192 7.040150 5.700675 6.240480
30 C 7.977406 4.790589 5.292947 4.211682 4.419461
31 C 9.038329 7.218571 7.838113 6.698597 7.102528
32 H 8.030808 6.751937 7.574780 6.122243 6.787515
33 C 8.917665 5.938406 6.315719 5.485099 5.569094
34 O 7.729012 3.738183 4.135190 3.104127 3.113487
35 C 9.414852 7.071115 7.532755 6.621811 6.832380
36 H 9.626896 8.219475 8.862445 7.718508 8.164211
37 H 9.461485 6.169144 6.379783 5.800680 5.693449
38 C 8.533017 4.137224 4.192368 3.703895 3.286993
39 C 10.565892 8.340738 8.703244 7.979281 8.102295
40 H 8.389517 4.388136 4.339154 4.277099 4.033851
41 H 8.435445 3.588681 3.484840 3.172949 2.488580
42 H 9.585170 5.144476 5.186958 4.560115 3.952730
43 H 11.294107 9.196927 9.618678 8.740796 8.867625
44 O 11.284257 8.528977 8.747757 8.171235 8.076259
45 C 10.246342 8.689554 9.025492 8.557533 8.840265
46 H 11.208609 8.667835 8.822752 8.463810 8.415073
47 O 9.874648 8.935954 9.372732 8.830130 9.282887
48 O 10.604680 8.928330 9.130365 8.923495 9.123507
16 17 18 19 20
16 H 0.000000
17 C 2.093618 0.000000
18 C 3.045930 1.434634 0.000000
19 C 3.033667 1.370693 2.338057 0.000000
20 C 4.203622 2.328237 1.364296 2.490918 0.000000
21 H 3.235105 2.221269 1.083406 3.356249 2.167663
22 S 4.496040 2.569088 2.574722 1.730702 1.740049
23 H 3.315219 2.204737 3.383085 1.080646 3.546426
24 H 5.164272 3.377904 2.207134 3.541783 1.080800
25 O 3.183022 2.799313 3.547463 3.504781 4.523866
26 H 4.168471 3.493483 3.476927 4.442625 4.411925
27 O 5.115869 4.311508 4.080420 5.196002 4.853024
28 C 5.522018 4.843160 4.274182 5.891740 5.062250
29 C 6.913046 6.169668 5.490461 7.152531 6.108772
30 C 4.888545 4.474569 3.757192 5.694139 4.701355
31 C 7.653663 7.025061 6.170158 8.087957 6.762958
32 H 7.545509 6.689063 6.114204 7.544377 6.636157
33 C 5.889039 5.592641 4.691564 6.829155 5.520867
34 O 3.518959 3.297174 2.786961 4.607515 3.972846
35 C 7.225730 6.796290 5.849246 7.964978 6.524403
36 H 8.731908 8.061467 7.186535 9.082571 7.696034
37 H 5.838670 5.750530 4.815363 7.024199 5.667883
38 C 3.293388 3.524244 2.955775 4.865494 4.151376
39 C 8.385628 8.070329 7.043692 9.258745 7.661796
40 H 3.890497 4.506194 4.046504 5.862413 5.243497
41 H 2.294317 2.885478 2.675850 4.202437 3.949760
42 H 3.967528 3.829748 2.899505 5.060333 3.834278
43 H 9.221759 8.712168 7.613194 9.824193 8.079573
44 O 8.222732 8.006099 6.907076 9.205776 7.498232
45 C 9.064078 9.027548 8.155923 10.283121 8.924410
46 H 8.479237 8.493701 7.489798 9.750218 8.193821
47 O 9.594979 9.507125 8.714650 10.731181 9.485753
48 O 9.208936 9.405409 8.567160 10.710092 9.405418
21 22 23 24 25
21 H 0.000000
22 S 3.625459 0.000000
23 H 4.357224 2.466602 0.000000
24 H 2.649603 2.463286 4.573770 0.000000
25 O 3.740776 4.764056 3.756169 5.406406 0.000000
26 H 3.250333 5.210977 5.038701 5.000663 1.865456
27 O 3.771268 5.745820 5.833301 5.273896 2.746722
28 C 3.650171 6.284564 6.668107 5.284897 3.796100
29 C 4.844847 7.371999 7.942735 6.150608 5.057874
30 C 2.873146 6.119853 6.548214 4.909940 4.055474
31 C 5.364314 8.206634 8.953520 6.650518 6.219553
32 H 5.607594 7.738720 8.263797 6.691659 5.301041
33 C 3.678985 7.099376 7.740370 5.519095 5.431927
34 O 1.947013 5.266843 5.423885 4.425558 3.247795
35 C 4.896380 8.104857 8.882072 6.386612 6.390604
36 H 6.403704 9.125621 9.944761 7.508877 7.175510
37 H 3.738435 7.296968 7.950111 5.641998 5.958252
38 C 2.010937 5.509992 5.694081 4.559629 4.229095
39 C 6.038055 9.319689 10.207582 7.405809 7.845022
40 H 3.103185 6.591028 6.625212 5.614077 4.872693
41 H 2.053814 5.059194 4.935279 4.555292 3.943420
42 H 1.887826 5.372198 5.995823 4.011889 4.991751
43 H 6.665664 9.731148 10.796353 7.710550 8.493248
44 O 5.864799 9.213752 10.187356 7.189049 8.216171
45 C 7.128693 10.536400 11.165559 8.780058 8.466492
46 H 6.419079 9.890065 10.694768 7.963634 8.593139
47 O 7.741789 11.025691 11.569938 9.379466 8.603726
48 O 7.500393 11.036415 11.581068 9.290758 8.999677
26 27 28 29 30
26 H 0.000000
27 O 0.977486 0.000000
28 C 1.944439 1.360462 0.000000
29 C 3.201781 2.373454 1.394792 0.000000
30 C 2.491595 2.426758 1.410089 2.413704 0.000000
31 C 4.370524 3.660354 2.430470 1.398679 2.792350
32 H 3.535057 2.578583 2.135520 1.086014 3.391672
33 C 3.874764 3.688104 2.430604 2.780655 1.395274
34 O 2.252433 2.714986 2.348097 3.631267 1.378788
35 C 4.651224 4.185908 2.825981 2.427834 2.436759
36 H 5.319019 4.527664 3.409484 2.156097 3.877094
37 H 4.606885 4.583764 3.419575 3.861898 2.163998
38 C 3.618480 4.139711 3.661837 4.816328 2.405628
39 C 6.148103 5.706245 4.346584 3.830563 3.825252
40 H 4.218488 4.673528 4.046493 5.066130 2.729023
41 H 3.839316 4.552527 4.369442 5.639531 3.284653
42 H 4.247064 4.645058 4.022276 5.031232 2.728236
43 H 6.719171 6.162611 4.829522 4.065657 4.532581
44 O 6.668092 6.394103 5.060672 4.851278 4.192899
45 C 6.827383 6.391711 5.089227 4.512827 4.649556
46 H 7.110824 6.883792 5.562422 5.384799 4.645669
47 O 6.918734 6.365383 5.151966 4.340917 5.039926
48 O 7.498503 7.196868 5.914966 5.552804 5.238364
31 32 33 34 35
31 C 0.000000
32 H 2.165763 0.000000
33 C 2.408371 3.866591 0.000000
34 O 4.167695 4.482326 2.463060 0.000000
35 C 1.396730 3.415005 1.404063 3.730809 0.000000
36 H 1.084832 2.496353 3.393090 5.252067 2.148879
37 H 3.376769 4.947875 1.081582 2.759085 2.133901
38 C 5.057810 5.760826 2.858504 1.425269 4.261855
39 C 2.545146 4.708479 2.534820 4.997476 1.521779
40 H 5.123409 6.057183 2.835971 2.091781 4.182286
41 H 6.034588 6.503810 3.924655 2.022534 5.323326
42 H 5.100796 6.012315 2.854260 2.090516 4.187437
43 H 2.694147 4.783875 3.354255 5.775594 2.140508
44 O 3.717569 5.824242 2.804988 5.097930 2.438692
45 C 3.282612 5.284281 3.467963 5.781916 2.552395
46 H 4.251888 6.358445 3.267817 5.480094 2.974321
47 O 3.183877 4.899034 4.084400 6.262922 2.993008
48 O 4.406028 6.396830 4.004565 6.175651 3.448639
36 37 38 39 40
36 H 0.000000
37 H 4.270510 0.000000
38 C 6.122776 2.577858 0.000000
39 C 2.744886 2.693422 5.217334 0.000000
40 H 6.144003 2.346665 1.096109 4.945808 0.000000
41 H 7.112435 3.660875 1.090577 6.307626 1.783830
42 H 6.122466 2.394781 1.096087 4.989192 1.784834
43 H 2.517940 3.629625 6.096008 1.103510 5.936600
44 O 4.075161 2.409888 4.935913 1.411391 4.610476
45 C 3.277868 3.582307 5.992162 1.576522 5.480079
46 H 4.576317 2.756932 5.214714 1.857786 4.685795
47 O 2.892313 4.459852 6.705763 2.420962 6.242374
48 O 4.524191 3.787142 6.114846 2.400288 5.426945
41 42 43 44 45
41 H 0.000000
42 H 1.784533 0.000000
43 H 7.181760 5.781909 0.000000
44 O 5.996451 4.510379 2.078105 0.000000
45 C 7.049322 5.976144 2.156715 2.425850 0.000000
46 H 6.247998 4.913410 2.641826 0.996356 2.141715
47 O 7.739520 6.805369 2.655464 3.571576 1.256036
48 O 7.127025 6.096448 3.108789 2.557149 1.273717
46 47 48
46 H 0.000000
47 O 3.394031 0.000000
48 O 1.795139 2.280121 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 4.63D-01
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.732418 4.590308 0.098608
2 6 0 1.712262 3.293015 -0.415829
3 6 0 2.909949 2.595512 -0.600872
4 6 0 4.127510 3.200935 -0.274204
5 6 0 4.145014 4.500442 0.235901
6 6 0 2.948416 5.196555 0.423112
7 1 0 0.799509 5.126807 0.242812
8 1 0 0.775123 2.809819 -0.668367
9 1 0 5.051877 2.652246 -0.426146
10 1 0 5.092672 4.968121 0.485492
11 1 0 2.963451 6.207373 0.819385
12 7 0 2.890467 1.283081 -1.173037
13 1 0 3.089152 1.201270 -2.160823
14 6 0 2.760011 0.147425 -0.414733
15 7 0 2.822403 -1.030068 -1.122710
16 1 0 2.916345 -1.005248 -2.129088
17 6 0 2.657539 -2.297639 -0.502439
18 6 0 1.391675 -2.956568 -0.355554
19 6 0 3.704345 -3.041043 -0.022495
20 6 0 1.504592 -4.180759 0.235976
21 1 0 0.453960 -2.517894 -0.674966
22 16 0 3.159792 -4.551072 0.624500
23 1 0 4.753004 -2.780156 -0.015546
24 1 0 0.724688 -4.890412 0.473190
25 8 0 2.585333 0.174638 0.808586
26 1 0 0.790992 0.040830 1.300889
27 8 0 0.109732 0.120871 1.997278
28 6 0 -1.141733 -0.052290 1.492592
29 6 0 -2.240914 0.171042 2.321668
30 6 0 -1.367657 -0.459551 0.161635
31 6 0 -3.545931 0.020712 1.841423
32 1 0 -2.057939 0.473068 3.348667
33 6 0 -2.671386 -0.611276 -0.311717
34 8 0 -0.223411 -0.695499 -0.570543
35 6 0 -3.776240 -0.359572 0.517340
36 1 0 -4.389588 0.223217 2.492648
37 1 0 -2.866475 -0.928757 -1.327081
38 6 0 -0.366151 -1.159699 -1.910519
39 6 0 -5.187419 -0.460255 -0.043240
40 1 0 -0.911696 -0.437623 -2.528938
41 1 0 0.644917 -1.278650 -2.301607
42 1 0 -0.885697 -2.124197 -1.945481
43 1 0 -5.844181 -0.862087 0.747285
44 8 0 -5.250144 -1.261118 -1.203719
45 6 0 -5.758103 0.967520 -0.391376
46 1 0 -5.547765 -0.575077 -1.862123
47 8 0 -5.862287 1.786368 0.555334
48 8 0 -6.025258 1.139054 -1.624891
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1634405 0.0973632
0.0684758
Leave Link 202 at Thu Oct 20 15:17:18 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2836.6011000677 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3794
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.33D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 229
GePol: Fraction of low-weight points (<1% of avg) = 6.04%
GePol: Cavity surface area = 484.196 Ang**2
GePol: Cavity volume = 534.162 Ang**3
Leave Link 301 at Thu Oct 20 15:17:18 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.69D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:17:19 2022, MaxMem= 27487764480 cpu:
8.6 elap: 1.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:17:19 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.987617 0.033936 -0.000525 0.153170 Ang= 18.05 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.82592066294
Leave Link 401 at Thu Oct 20 15:17:23 2022, MaxMem= 27487764480 cpu:
28.0 elap: 3.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 43183308.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3018.
Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 742 369.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3018.
Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 2186 1091.
E= -1732.29653318321
DIIS: error= 2.50D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.29653318321 IErMin= 1 ErrMin= 2.50D-02
ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-01 BMatP= 2.56D-01
IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.50D-03 MaxDP=8.94D-02 OVMax= 0.00D+00

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.50D-03 CP: 9.94D-01
E= -1732.00617088857 Delta-E= 0.290362294646 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 3.15D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1732.29653318321 IErMin= 1 ErrMin= 2.50D-02
ErrMax= 3.15D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.48D-01 BMatP= 2.56D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.776D+00 0.224D+00
Coeff: 0.776D+00 0.224D+00
Gap= 0.257 Goal= None Shift= 0.000
RMSDP=1.69D-03 MaxDP=5.10D-02 DE= 2.90D-01 OVMax= 1.91D-01

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.50D-03 CP: 9.91D-01 3.07D-01
E= -1732.69877004063 Delta-E= -0.692599152065 Rises=F Damp=F
DIIS: error= 9.16D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.69877004063 IErMin= 3 ErrMin= 9.16D-03
ErrMax= 9.16D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.98D-02 BMatP= 2.56D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.133D-01 0.230D+00 0.757D+00
Coeff: 0.133D-01 0.230D+00 0.757D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.60D-04 MaxDP=4.58D-02 DE=-6.93D-01 OVMax= 4.53D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 4.22D-04 CP: 9.88D-01 4.61D-01 7.83D-01
E= -1732.76273339035 Delta-E= -0.063963349719 Rises=F Damp=F
DIIS: error= 7.17D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.76273339035 IErMin= 4 ErrMin= 7.17D-03
ErrMax= 7.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-02 BMatP= 8.98D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-01 0.101D+00 0.417D+00 0.504D+00
Coeff: -0.221D-01 0.101D+00 0.417D+00 0.504D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=2.51D-04 MaxDP=2.10D-02 DE=-6.40D-02 OVMax= 2.57D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.51D-04 CP: 9.89D-01 4.62D-01 8.16D-01 5.45D-01
E= -1732.77397528469 Delta-E= -0.011241894338 Rises=F Damp=F
DIIS: error= 2.11D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.77397528469 IErMin= 5 ErrMin= 2.11D-03
ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-03 BMatP= 1.50D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.845D-02 0.213D-01 0.120D+00 0.270D+00 0.598D+00
Coeff: -0.845D-02 0.213D-01 0.120D+00 0.270D+00 0.598D+00
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=8.61D-05 MaxDP=7.27D-03 DE=-1.12D-02 OVMax= 1.16D-02

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.65D-05 CP: 9.89D-01 4.61D-01 8.20D-01 6.03D-01 6.05D-01
E= -1732.77488517511 Delta-E= -0.000909890421 Rises=F Damp=F
DIIS: error= 7.61D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.77488517511 IErMin= 6 ErrMin= 7.61D-04
ErrMax= 7.61D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-04 BMatP= 1.40D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.271D-02 0.281D-02 0.287D-01 0.114D+00 0.380D+00 0.477D+00
Coeff: -0.271D-02 0.281D-02 0.287D-01 0.114D+00 0.380D+00 0.477D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=3.22D-05 MaxDP=3.37D-03 DE=-9.10D-04 OVMax= 4.47D-03

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.67D-05 CP: 9.89D-01 4.60D-01 8.21D-01 6.12D-01 6.75D-01
CP: 5.58D-01
E= -1732.77512434337 Delta-E= -0.000239168265 Rises=F Damp=F
DIIS: error= 1.52D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.77512434337 IErMin= 7 ErrMin= 1.52D-04
ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-05 BMatP= 3.00D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.935D-03 0.182D-03 0.788D-02 0.459D-01 0.170D+00 0.263D+00
Coeff-Com: 0.514D+00
Coeff: -0.935D-03 0.182D-03 0.788D-02 0.459D-01 0.170D+00 0.263D+00
Coeff: 0.514D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=8.36D-06 MaxDP=8.46D-04 DE=-2.39D-04 OVMax= 9.64D-04

Cycle 8 Pass 1 IDiag 1:

RMSU= 5.48D-06 CP: 9.89D-01 4.60D-01 8.21D-01 6.15D-01 6.88D-01
CP: 5.70D-01 6.53D-01
E= -1732.77513518415 Delta-E= -0.000010840773 Rises=F Damp=F
DIIS: error= 4.17D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.77513518415 IErMin= 8 ErrMin= 4.17D-05
ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-06 BMatP= 1.48D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.229D-03-0.236D-03 0.767D-03 0.120D-01 0.503D-01 0.909D-01
Coeff-Com: 0.290D+00 0.556D+00
Coeff: -0.229D-03-0.236D-03 0.767D-03 0.120D-01 0.503D-01 0.909D-01
Coeff: 0.290D+00 0.556D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=2.78D-06 MaxDP=1.83D-04 DE=-1.08D-05 OVMax= 2.88D-04

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.60D-06 CP: 9.89D-01 4.60D-01 8.21D-01 6.15D-01 6.88D-01
CP: 5.80D-01 7.00D-01 6.28D-01
E= -1732.77513653575 Delta-E= -0.000001351598 Rises=F Damp=F
DIIS: error= 1.39D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.77513653575 IErMin= 9 ErrMin= 1.39D-05
ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-07 BMatP= 1.65D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.465D-04-0.143D-03-0.272D-03 0.259D-02 0.127D-01 0.262D-01
Coeff-Com: 0.107D+00 0.289D+00 0.563D+00
Coeff: -0.465D-04-0.143D-03-0.272D-03 0.259D-02 0.127D-01 0.262D-01
Coeff: 0.107D+00 0.289D+00 0.563D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=8.88D-07 MaxDP=5.70D-05 DE=-1.35D-06 OVMax= 8.75D-05

Cycle 10 Pass 1 IDiag 1:

RMSU= 6.15D-07 CP: 9.89D-01 4.60D-01 8.21D-01 6.15D-01 6.89D-01
CP: 5.82D-01 7.04D-01 6.75D-01 6.49D-01
E= -1732.77513663460 Delta-E= -0.000000098855 Rises=F Damp=F
DIIS: error= 5.60D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.77513663460 IErMin=10 ErrMin= 5.60D-06
ErrMax= 5.60D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-08 BMatP= 1.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.179D-04-0.366D-04-0.328D-03-0.867D-03-0.255D-02-0.314D-02
Coeff-Com: 0.239D-02 0.545D-01 0.319D+00 0.631D+00
Coeff: 0.179D-04-0.366D-04-0.328D-03-0.867D-03-0.255D-02-0.314D-02
Coeff: 0.239D-02 0.545D-01 0.319D+00 0.631D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=2.98D-07 MaxDP=1.84D-05 DE=-9.89D-08 OVMax= 3.41D-05

Cycle 11 Pass 1 IDiag 1:

RMSU= 1.52D-07 CP: 9.89D-01 4.60D-01 8.21D-01 6.15D-01 6.89D-01
CP: 5.82D-01 7.07D-01 6.85D-01 7.59D-01 7.50D-01
E= -1732.77513665377 Delta-E= -0.000000019166 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.77513665377 IErMin=11 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.36D-10 BMatP= 2.11D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.105D-04-0.765D-05-0.135D-03-0.542D-03-0.189D-02-0.303D-02
Coeff-Com: -0.507D-02 0.890D-02 0.116D+00 0.287D+00 0.598D+00
Coeff: 0.105D-04-0.765D-05-0.135D-03-0.542D-03-0.189D-02-0.303D-02
Coeff: -0.507D-02 0.890D-02 0.116D+00 0.287D+00 0.598D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=7.22D-08 MaxDP=4.40D-06 DE=-1.92D-08 OVMax= 6.55D-06

Cycle 12 Pass 1 IDiag 1:

RMSU= 5.39D-08 CP: 9.89D-01 4.60D-01 8.21D-01 6.15D-01 6.89D-01
CP: 5.82D-01 7.07D-01 6.87D-01 7.67D-01 7.82D-01
CP: 7.45D-01
E= -1732.77513665454 Delta-E= -0.000000000769 Rises=F Damp=F
DIIS: error= 3.77D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.77513665454 IErMin=12 ErrMin= 3.77D-07
ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-10 BMatP= 9.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.324D-05 0.154D-06-0.317D-04-0.175D-03-0.657D-03-0.119D-02
Coeff-Com: -0.276D-02-0.145D-02 0.230D-01 0.711D-01 0.309D+00 0.603D+00
Coeff: 0.324D-05 0.154D-06-0.317D-04-0.175D-03-0.657D-03-0.119D-02
Coeff: -0.276D-02-0.145D-02 0.230D-01 0.711D-01 0.309D+00 0.603D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=2.70D-08 MaxDP=1.91D-06 DE=-7.69D-10 OVMax= 2.77D-06

Cycle 13 Pass 1 IDiag 1:

RMSU= 1.80D-08 CP: 9.89D-01 4.60D-01 8.21D-01 6.15D-01 6.89D-01
CP: 5.82D-01 7.07D-01 6.87D-01 7.71D-01 7.89D-01
CP: 8.00D-01 6.99D-01
E= -1732.77513665462 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 1.22D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1732.77513665462 IErMin=13 ErrMin= 1.22D-07
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-11 BMatP= 1.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.828D-06 0.756D-06-0.485D-05-0.456D-04-0.182D-03-0.369D-03
Coeff-Com: -0.101D-02-0.160D-02 0.147D-02 0.110D-01 0.110D+00 0.324D+00
Coeff-Com: 0.557D+00
Coeff: 0.828D-06 0.756D-06-0.485D-05-0.456D-04-0.182D-03-0.369D-03
Coeff: -0.101D-02-0.160D-02 0.147D-02 0.110D-01 0.110D+00 0.324D+00
Coeff: 0.557D+00
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=9.91D-09 MaxDP=6.07D-07 DE=-8.87D-11 OVMax= 9.39D-07

Error on total polarization charges = 0.01262

SCF Done: E(RB3LYP) = -1732.77513665 A.U. after 13 cycles
NFock= 13 Conv=0.99D-08 -V/T= 2.0078
KE= 1.719358652169D+03 PE=-9.756797277235D+03 EE= 3.468062388343D+03
Leave Link 502 at Thu Oct 20 15:19:34 2022, MaxMem= 27487764480 cpu:
1014.7 elap: 131.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 287
Leave Link 701 at Thu Oct 20 15:19:42 2022, MaxMem= 27487764480 cpu:
50.1 elap: 8.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:19:43 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:20:14 2022, MaxMem= 27487764480 cpu:
234.3 elap: 30.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.10852677D+01-1.59941594D+00-2.49224650D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000054271 0.000241956 0.000162736
2 6 -0.000693510 0.000432543 0.001014745
3 6 0.000947234 -0.000095166 -0.000247036
4 6 0.000069062 -0.000331417 -0.000334542
5 6 0.000002116 -0.000077433 0.000106107
6 6 -0.000174895 -0.000083533 -0.000082519
7 1 0.000012358 -0.000042292 0.000010355
8 1 -0.000230200 0.000074006 -0.000914459
9 1 0.000016800 0.000023903 0.000011357
10 1 -0.000053699 0.000051695 -0.000002500
11 1 -0.000023423 -0.000023280 0.000011370
12 7 -0.001373010 -0.000110220 0.000830950
13 1 -0.000091207 -0.000530703 0.000477939
14 6 -0.000038446 -0.002780618 -0.005259255
15 7 0.001333007 -0.002424455 0.002236105
16 1 0.000492183 -0.001206698 0.001496777
17 6 -0.002709313 0.000188420 0.000522447
18 6 -0.007382198 0.001867117 -0.000409140
19 6 -0.000180996 -0.000199405 0.000294729
20 6 0.000700380 -0.001206447 0.000969441
21 1 -0.013091994 -0.002458577 0.015829305
22 16 -0.000523294 -0.000559061 0.001466201
23 1 -0.000015684 -0.000121623 0.000039895
24 1 -0.000138768 -0.000095540 -0.000051569
25 8 0.001068198 0.003181947 0.002054440
26 1 -0.000897836 -0.002415876 0.003206105
27 8 -0.000060123 0.002114590 -0.000769292
28 6 0.000691068 0.000577768 0.000574122
29 6 0.000591942 0.001652490 -0.002115624
30 6 -0.001007579 0.002397118 -0.001803391
31 6 0.000038162 -0.001177111 0.001009326
32 1 0.000036991 -0.000289327 0.000302616
33 6 0.000974225 0.000209923 0.000208519
34 8 0.010314893 0.002403944 -0.006467034
35 6 -0.000364634 -0.001553281 0.000011395
36 1 -0.000130450 0.000283261 0.000606839
37 1 -0.000548087 -0.001047332 -0.000428925
38 6 0.009733733 -0.000395360 -0.010437910
39 6 0.003078673 0.003436154 0.002056758
40 1 0.000143740 0.000806013 0.000630422
41 1 0.001725576 0.002550005 -0.002828680
42 1 0.001040820 0.000110742 -0.002396089
43 1 -0.001135256 -0.001574991 -0.000979699
44 8 0.003460915 -0.002969048 -0.006817181
45 6 0.008826888 -0.000907202 0.004128285
46 1 -0.004232802 0.001871666 0.002997117
47 8 -0.005209631 -0.004282819 -0.007650828
48 8 -0.004937658 0.004483555 0.006729272
-------------------------------------------------------------------
Cartesian Forces: Max 0.015829305 RMS 0.003144430
Leave Link 716 at Thu Oct 20 15:20:14 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:20:24 2022, MaxMem= 27487764480 cpu:
63.3 elap: 9.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.817569 1.300299 0.182946
2 6 0 3.590416 1.049385 -0.436590
3 6 0 2.805267 -0.026936 -0.012821
4 6 0 3.252793 -0.845313 1.029607
5 6 0 4.482057 -0.595731 1.641942
6 6 0 5.266446 0.478854 1.220146
7 1 0 5.420668 2.142061 -0.143649
8 1 0 3.217650 1.694954 -1.220577
9 1 0 2.635341 -1.678210 1.352401
10 1 0 4.823111 -1.238055 2.448224
11 1 0 6.220267 0.676908 1.700830
12 7 0 1.553478 -0.330963 -0.644783
13 1 0 1.523239 -1.116000 -1.280632
14 6 0 0.387436 0.239008 -0.202283
15 7 0 -0.792143 -0.317840 -0.644622
16 1 0 -0.773929 -1.005422 -1.385684
17 6 0 -2.056670 0.034843 -0.083476
18 6 0 -2.917556 1.091117 -0.534439
19 6 0 -2.587475 -0.653077 0.978148
20 6 0 -4.074240 1.171952 0.184847
21 1 0 -2.666271 1.760090 -1.340842
22 16 0 -4.136933 -0.034664 1.434745
23 1 0 -2.148901 -1.486915 1.507592
24 1 0 -4.892405 1.868546 0.068598
25 8 0 0.428955 1.132497 0.654662
26 1 0 0.464476 2.635688 -0.472558
27 8 0 0.478634 3.616597 -0.496944
28 6 0 0.225286 4.190077 -1.703118
29 6 0 0.313836 5.584151 -1.767338
30 6 0 -0.130985 3.489394 -2.878661
31 6 0 0.074690 6.276524 -2.955259
32 1 0 0.570825 6.115886 -0.856077
33 6 0 -0.360741 4.188441 -4.063764
34 8 0 -0.224079 2.120107 -2.788041
35 6 0 -0.252747 5.584366 -4.121376
36 1 0 0.160199 7.358539 -2.975896
37 1 0 -0.650907 3.665784 -4.968024
38 6 0 -0.591960 1.440370 -3.989197
39 6 0 -0.435208 6.305836 -5.450470
40 1 0 0.141283 1.617810 -4.785020
41 1 0 -0.611111 0.379382 -3.744207
42 1 0 -1.580794 1.759045 -4.339758
43 1 0 -0.903187 7.283145 -5.260109
44 8 0 -1.199330 5.547698 -6.366946
45 6 0 0.962997 6.550287 -6.113656
46 1 0 -0.512184 5.359033 -7.053309
47 8 0 1.761579 7.302029 -5.526234
48 8 0 1.125711 5.856726 -7.152119
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.397386 0.000000
3 C 2.418520 1.398037 0.000000
4 C 2.787295 2.419422 1.398812 0.000000
5 C 2.415816 2.796735 2.423509 1.395828 0.000000
6 C 1.397157 2.424738 2.798827 2.417544 1.395675
7 H 1.085798 2.151646 3.400293 3.873063 3.400711
8 H 2.164571 1.081827 2.143278 3.393747 3.878141
9 H 3.873146 3.398887 2.149282 1.085891 2.160082
10 H 3.402170 3.882535 3.405180 2.152353 1.085813
11 H 2.158738 3.409313 3.885129 3.402000 2.155100
12 N 3.741716 2.469377 1.434846 2.440452 3.725022
13 H 4.339721 3.110390 2.106419 2.898592 4.191268
14 C 4.571742 3.312204 2.439781 3.302056 4.567700
15 N 5.896788 4.595585 3.664035 4.409396 5.755240
16 H 6.248344 4.916352 3.956366 4.698272 6.079454
17 C 6.994821 5.748354 4.862843 5.495819 6.791881
18 C 7.771137 6.508842 5.854300 6.653511 7.895338
19 C 7.699526 6.562484 5.518672 5.843657 7.100859
20 C 8.892736 7.690784 6.985987 7.646462 8.857655
21 H 7.651222 6.361517 5.907184 6.887849 8.096016
22 S 9.139597 8.024274 7.091519 7.445088 8.639717
23 H 7.619381 6.569051 5.383955 5.460625 6.691925
24 H 9.727259 8.537241 7.928028 8.639028 9.819807
25 O 4.417081 3.345530 2.727027 3.467906 4.515432
26 H 4.600258 3.505589 3.574945 4.706228 5.572624
27 O 4.965264 4.034527 4.350049 5.471285 6.192410
28 C 5.744312 4.774111 5.224616 6.479872 7.225890
29 C 6.514492 5.750737 6.385128 7.602524 8.196841
30 C 6.217215 5.076040 5.403628 6.746421 7.642268
31 C 7.556854 6.784320 7.473125 8.757857 9.369473
32 H 6.504174 5.912980 6.590757 7.694612 8.159880
33 C 7.293202 6.214636 6.648545 8.021142 8.882346
34 O 5.909066 4.607184 4.635577 5.954560 7.010581
35 C 7.911291 6.993826 7.597262 8.953335 9.686476
36 H 8.268715 7.617079 8.385788 9.639055 10.162347
37 H 7.876054 6.735596 7.080632 8.459340 9.391457
38 C 6.832964 5.501468 5.431915 6.722712 7.848635
39 C 9.185992 8.305114 8.953921 10.331102 11.050495
40 H 6.830018 5.579290 5.707529 7.039770 8.065229
41 H 6.763222 5.389068 5.075428 6.262501 7.476750
42 H 7.848844 6.517649 6.414798 7.679604 8.836507
43 H 9.906984 9.072958 9.732622 11.086231 11.777769
44 O 9.856194 8.851305 9.353515 10.742485 11.582839
45 C 9.059100 8.330206 9.158275 10.533958 11.117493
46 H 9.861185 8.898616 9.464809 10.862895 11.662292
47 O 8.829189 8.267084 9.230425 10.563236 11.007196
48 O 9.391167 8.618795 9.402551 10.788069 11.412045
6 7 8 9 10
6 C 0.000000
7 H 2.156382 0.000000
8 H 3.410805 2.492583 0.000000
9 H 3.404868 4.958900 4.282234 0.000000
10 H 2.156965 4.301171 4.963885 2.486142 0.000000
11 H 1.086305 2.487596 4.311234 4.303450 2.485504
12 N 4.233189 4.617591 2.684277 2.640880 4.591297
13 H 4.775882 5.205541 3.282697 2.913025 4.980806
14 C 5.087786 5.381309 3.341678 3.338540 5.374209
15 N 6.388942 6.700829 4.523439 4.193609 6.476386
16 H 6.743853 7.058494 4.822032 4.424125 6.788213
17 C 7.451483 7.768821 5.645124 5.197236 7.440509
18 C 8.392337 8.413275 6.202915 6.485677 8.616221
19 C 7.938759 8.555793 6.636800 5.335614 7.577606
20 C 9.423409 9.549990 7.444488 7.382756 9.491779
21 H 8.433754 8.183994 5.885510 6.868955 8.912729
22 S 9.419834 9.928605 8.008258 6.969341 9.097125
23 H 7.676864 8.555376 6.809337 4.790580 7.039580
24 H 10.317924 10.318883 8.213714 8.419892 10.474008
25 O 4.914096 5.154970 3.407300 3.640749 5.305186
26 H 5.529566 4.991562 3.004077 5.162640 6.521853
27 O 5.976368 5.169407 3.423239 6.008864 7.149556
28 C 6.908831 5.798130 3.925905 7.041403 8.236399
29 C 7.714757 6.368994 4.884357 8.237964 9.200382
30 C 7.415918 6.333755 4.145192 7.229010 8.675688
31 C 8.831836 7.319728 5.820490 9.401631 10.402598
32 H 7.624677 6.310295 5.165577 8.359877 9.114867
33 C 8.564226 7.278713 5.206349 8.528126 9.936054
34 O 6.993221 6.233495 3.805680 6.304503 8.010609
35 C 9.222777 7.736887 5.965385 9.541924 10.745670
36 H 9.539947 7.931318 6.671233 10.321013 11.183258
37 H 9.135920 7.903186 5.735265 8.905362 10.440941
38 C 7.898271 7.171632 4.716269 6.976653 8.828213
39 C 10.533741 8.932562 7.245385 10.929424 12.122277
40 H 7.976625 7.049048 4.709060 7.399460 9.077186
41 H 7.694177 7.242473 4.770623 6.383458 8.396015
42 H 8.912694 8.171567 5.723501 7.873448 9.801496
43 H 11.240838 9.622892 8.032870 11.685561 12.838214
44 O 11.183175 9.703204 7.799902 11.247523 12.650038
45 C 10.448283 8.657036 7.252582 11.235965 12.201006
46 H 11.209763 9.658729 7.833129 11.405510 12.738371
47 O 10.215354 8.305807 7.217903 11.345650 12.078825
48 O 10.777849 9.020202 7.541866 11.462160 12.496931
11 12 13 14 15
11 H 0.000000
12 N 5.319457 0.000000
13 H 5.845145 1.010694 0.000000
14 C 6.151059 1.371251 2.070974 0.000000
15 N 7.460869 2.345658 2.530328 1.377370 0.000000
16 H 7.827872 2.533901 2.302226 2.073116 1.011075
17 C 8.491389 3.671791 3.946311 2.455494 1.427690
18 C 9.416359 4.693041 5.014861 3.429196 2.552387
19 C 8.936859 4.459278 4.713211 3.322548 2.443151
20 C 10.417301 5.883728 6.222068 4.574582 3.698603
21 H 9.454925 4.760597 5.082077 3.596544 2.883551
22 S 10.385024 6.065724 6.370251 4.819198 3.948617
23 H 8.646528 4.435827 4.625623 3.512191 2.799921
24 H 11.294940 6.848077 7.203362 5.532223 4.701182
25 O 5.902654 2.257172 3.162050 1.238710 2.298412
26 H 6.456746 3.164903 3.981097 2.413102 3.214347
27 O 6.814567 4.093944 4.909465 3.391645 4.137207
28 C 7.737507 4.829490 5.478835 4.229627 4.740980
29 C 8.425862 6.146985 6.825802 5.570042 6.108779
30 C 8.319869 4.735268 5.147797 4.242260 4.463529
31 C 9.529060 7.154300 7.717000 6.642913 7.041028
32 H 8.248421 6.524732 7.306677 5.915977 6.579911
33 C 9.427145 5.981528 6.279514 5.573941 5.673024
34 O 7.985135 3.709584 3.974644 3.255554 3.295532
35 C 9.994055 7.095088 7.491253 6.658978 6.871303
36 H 10.160727 8.154984 8.749264 7.644102 8.078898
37 H 10.030953 6.286789 6.417883 5.960976 5.880562
38 C 8.908744 4.350360 4.283155 4.091846 3.783854
39 C 11.274807 8.431880 8.735372 8.063908 8.191255
40 H 8.938993 4.788901 4.654488 4.791990 4.664860
41 H 8.740976 3.846617 3.586198 3.682665 3.182187
42 H 9.925537 5.276802 5.221030 4.827332 4.311548
43 H 11.951595 9.236399 9.605697 8.767392 8.893257
44 O 11.994333 8.653309 8.814071 8.288732 8.204591
45 C 11.099624 8.809588 9.079865 8.666478 8.953324
46 H 11.995130 8.815453 8.910264 8.600031 8.566010
47 O 10.770449 9.062805 9.431074 8.950921 9.402874
48 O 11.452498 8.989766 9.124215 8.966829 9.173382
16 17 18 19 20
16 H 0.000000
17 C 2.103169 0.000000
18 C 3.116926 1.435342 0.000000
19 C 3.000133 1.371872 2.332185 0.000000
20 C 4.254360 2.331438 1.364487 2.484055 0.000000
21 H 3.351272 2.220148 1.077476 3.347730 2.157779
22 S 4.495218 2.576299 2.575257 1.729663 1.738418
23 H 3.239357 2.203577 3.377420 1.080714 3.539231
24 H 5.228429 3.380382 2.206372 3.535331 1.080810
25 O 3.190712 2.815675 3.551734 3.520195 4.527809
26 H 3.952863 3.643070 3.718558 4.715393 4.814006
27 O 4.870507 4.407685 4.232443 5.459583 5.212466
28 C 5.300227 5.009644 4.565832 6.209425 5.582062
29 C 6.689646 6.264943 5.670035 7.406640 6.521790
30 C 4.779721 4.843062 4.360286 6.170040 5.504987
31 C 7.497363 7.193637 6.457736 8.401082 7.289070
32 H 7.266490 6.669313 6.125404 7.691431 6.863137
33 C 5.858246 5.997603 5.346667 7.336178 6.398435
34 O 3.469564 3.875744 3.659558 5.240265 4.955886
35 C 7.154086 7.096195 6.336925 8.388194 7.253742
36 H 8.564882 8.180289 7.396883 9.347201 8.136008
37 H 5.887992 6.246496 5.605647 7.599988 6.670119
38 C 3.576771 4.401765 4.179202 5.747966 5.442515
39 C 8.372079 8.411844 7.584373 9.715238 8.447255
40 H 4.390267 5.425984 5.263207 6.768837 6.532152
41 H 2.739857 3.950860 4.016076 5.222319 5.297065
42 H 4.125513 4.616846 4.088216 5.925526 5.199423
43 H 9.150312 8.981421 8.045549 10.234075 8.777802
44 O 8.242409 8.402892 7.538670 9.712207 8.386790
45 C 9.080714 9.377231 8.717161 10.713916 9.693884
46 H 8.526240 8.905673 8.154544 10.244833 9.089048
47 O 9.622198 9.849601 9.240550 11.158180 10.210342
48 O 9.162394 9.694719 9.102347 11.057420 10.139905
21 22 23 24 25
21 H 0.000000
22 S 3.617716 0.000000
23 H 4.350205 2.463049 0.000000
24 H 2.637036 2.461565 4.566906 0.000000
25 O 3.735817 4.776833 3.772818 5.403898 0.000000
26 H 3.364842 5.651686 5.267503 5.438523 1.879221
27 O 3.748228 6.194077 6.080127 5.676582 2.738507
28 C 3.794362 6.835465 6.940725 5.892304 3.866446
29 C 4.866865 7.850717 8.172528 6.654421 5.069177
30 C 3.432646 6.860909 6.933604 5.829632 4.284025
31 C 5.524254 8.765900 9.226721 7.296987 6.294287
32 H 5.448555 8.077136 8.413467 6.981533 5.209283
33 C 4.315861 7.894798 8.151514 6.557004 5.676790
34 O 2.861520 6.146982 5.930263 5.478771 3.640608
35 C 5.308631 8.805162 9.234918 7.272526 6.564632
36 H 6.481124 9.621775 10.182125 8.058398 7.212266
37 H 4.566159 8.175643 8.409988 6.825535 6.260849
38 C 3.379167 6.645427 6.419326 5.928141 4.764711
39 C 6.521541 10.065331 10.586706 8.367572 8.048779
40 H 4.445781 7.727825 7.381140 6.997035 5.468860
41 H 3.450536 6.278885 5.781804 5.923223 4.582462
42 H 3.189319 6.564763 6.711967 5.514740 5.419952
43 H 6.998089 10.432090 11.147535 8.580609 8.636526
44 O 6.462168 10.032878 10.601689 8.281979 8.452708
45 C 7.674459 11.240517 11.504953 9.717237 8.686067
46 H 7.086943 10.690081 11.083089 9.060430 8.840937
47 O 8.236289 11.707892 11.916883 10.251848 8.834166
48 O 8.058070 11.667824 11.817053 10.210879 9.151482
26 27 28 29 30
26 H 0.000000
27 O 0.981314 0.000000
28 C 1.996901 1.359382 0.000000
29 C 3.223753 2.347835 1.398359 0.000000
30 C 2.621587 2.461786 1.414138 2.412656 0.000000
31 C 4.423960 3.644406 2.437990 1.395610 2.795758
32 H 3.502881 2.526642 2.132045 1.085902 3.388487
33 C 3.998597 3.708606 2.432299 2.770674 1.394963
34 O 2.470100 2.825316 2.379866 3.651135 1.375436
35 C 4.745839 4.188501 2.832054 2.421262 2.438867
36 H 5.353933 4.499859 3.415165 2.152363 3.881304
37 H 4.744933 4.611815 3.420849 3.854251 2.160293
38 C 3.861553 4.251819 3.668097 4.788324 2.375771
39 C 6.249722 5.710037 4.353772 3.827186 3.826107
40 H 4.442731 4.743053 4.015188 4.986787 2.685361
41 H 4.117218 4.712942 4.403067 5.643860 3.263720
42 H 4.461711 4.739089 4.015434 4.983814 2.689025
43 H 6.811020 6.167717 4.846927 4.070279 4.545341
44 O 6.781729 6.403251 5.062010 4.842250 4.188807
45 C 6.884373 6.355202 5.056446 4.499479 4.585962
46 H 7.188654 6.855926 5.525836 5.354855 4.590048
47 O 6.999775 6.365698 5.163396 4.379083 5.012746
48 O 7.445055 7.051825 5.768890 5.452458 5.044401
31 32 33 34 35
31 C 0.000000
32 H 2.162988 0.000000
33 C 2.403846 3.856438 0.000000
34 O 4.170494 4.508947 2.433957 0.000000
35 C 1.395036 3.409246 1.401282 3.712101 0.000000
36 H 1.085585 2.491271 3.391808 5.255866 2.151822
37 H 3.375452 4.940014 1.083998 2.706219 2.134550
38 C 4.990174 5.747083 2.758789 1.428340 4.159957
39 C 2.546945 4.707082 2.532166 4.965222 1.523253
40 H 5.005605 5.987804 2.716686 2.091344 4.040947
41 H 5.989077 6.530371 3.830631 2.023406 5.230922
42 H 5.006504 5.978926 2.732520 2.092574 4.055180
43 H 2.698492 4.788601 3.361946 5.764483 2.146074
44 O 3.714016 5.816009 2.802759 5.050549 2.437200
45 C 3.292341 5.290051 3.395977 5.665276 2.525909
46 H 4.240309 6.336515 3.214125 5.363409 2.952001
47 O 3.241476 4.963385 4.041967 6.188122 2.996915
48 O 4.346781 6.325757 3.811909 5.901646 3.340618
36 37 38 39 40
36 H 0.000000
37 H 4.273512 0.000000
38 C 6.051219 2.431881 0.000000
39 C 2.754307 2.692426 5.082583 0.000000
40 H 6.019075 2.203464 1.096570 4.769985 0.000000
41 H 7.063558 3.507100 1.089074 6.169695 1.784123
42 H 6.020424 2.212479 1.096467 4.818647 1.784309
43 H 2.520735 3.637892 5.987495 1.100169 5.780367
44 O 4.077583 2.408184 4.784635 1.413713 4.443394
45 C 3.338157 3.498216 5.748258 1.566700 5.173955
46 H 4.590797 2.689749 4.975044 1.863184 4.423675
47 O 3.011949 4.399314 6.500821 2.413299 5.956937
48 O 4.541860 3.567474 5.697251 2.352399 4.953853
41 42 43 44 45
41 H 0.000000
42 H 1.788418 0.000000
43 H 7.074264 5.641088 0.000000
44 O 5.825483 4.313803 2.079558 0.000000
45 C 6.795011 5.707328 2.179052 2.396873 0.000000
46 H 5.979705 4.633055 2.659070 0.989373 2.116174
47 O 7.531820 6.580567 2.678088 3.542803 1.244152
48 O 6.680697 5.659111 3.119423 2.473421 1.259328
46 47 48
46 H 0.000000
47 O 3.358153 0.000000
48 O 1.714690 2.266435 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 4.92D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.125051 4.611685 0.394107
2 6 0 1.856023 3.365700 -0.178461
3 6 0 2.911345 2.557920 -0.612388
4 6 0 4.230143 3.001831 -0.469588
5 6 0 4.495034 4.249743 0.096878
6 6 0 3.442330 5.056752 0.530998
7 1 0 1.303049 5.232585 0.737258
8 1 0 0.842673 2.996557 -0.263342
9 1 0 5.043094 2.366771 -0.808661
10 1 0 5.521646 4.587731 0.200906
11 1 0 3.648687 6.025282 0.977567
12 7 0 2.670910 1.285516 -1.230418
13 1 0 2.775954 1.219743 -2.233484
14 6 0 2.573129 0.145635 -0.474482
15 7 0 2.646015 -1.058254 -1.139680
16 1 0 2.608078 -1.074833 -2.149908
17 6 0 2.785093 -2.300572 -0.450040
18 6 0 1.713670 -3.138924 0.007588
19 6 0 4.018684 -2.830183 -0.167552
20 6 0 2.157492 -4.278294 0.613131
21 1 0 0.672107 -2.884164 -0.098236
22 16 0 3.894057 -4.351544 0.645876
23 1 0 4.985537 -2.405817 -0.397881
24 1 0 1.577350 -5.077859 1.051630
25 8 0 2.547867 0.230228 0.761077
26 1 0 0.688230 0.287428 1.025554
27 8 0 -0.022347 0.329805 1.701027
28 6 0 -1.282531 0.069545 1.262712
29 6 0 -2.312856 0.197572 2.199433
30 6 0 -1.621011 -0.330261 -0.050823
31 6 0 -3.644083 -0.044654 1.857544
32 1 0 -2.042527 0.487986 3.210256
33 6 0 -2.954899 -0.562852 -0.386330
34 8 0 -0.589567 -0.461581 -0.951214
35 6 0 -3.981730 -0.415208 0.555695
36 1 0 -4.423003 0.072062 2.604642
37 1 0 -3.226917 -0.886018 -1.384640
38 6 0 -0.961046 -0.872883 -2.267644
39 6 0 -5.432992 -0.602725 0.132641
40 1 0 -1.644420 -0.150644 -2.730068
41 1 0 -0.037868 -0.918230 -2.843639
42 1 0 -1.440894 -1.858707 -2.255879
43 1 0 -5.992374 -1.038043 0.974046
44 8 0 -5.550362 -1.406686 -1.024276
45 6 0 -6.065468 0.788646 -0.211759
46 1 0 -5.897821 -0.739065 -1.666471
47 8 0 -6.176072 1.620349 0.706909
48 8 0 -6.308550 0.910421 -1.441388
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1706374 0.0865773
0.0639474
Leave Link 202 at Thu Oct 20 15:20:24 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2791.7978411488 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3907
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.21D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 250
GePol: Fraction of low-weight points (<1% of avg) = 6.40%
GePol: Cavity surface area = 497.969 Ang**2
GePol: Cavity volume = 543.513 Ang**3
Leave Link 301 at Thu Oct 20 15:20:24 2022, MaxMem= 27487764480 cpu:
1.2 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.73D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:20:26 2022, MaxMem= 27487764480 cpu:
14.0 elap: 2.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:20:27 2022, MaxMem= 27487764480 cpu:
1.8 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Lowest energy guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.989100 0.039281 -0.010278 0.141537 Ang= 16.93 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999903 0.001220 -0.010987 -0.008487 Ang= 1.60 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 3.83D-01
Max alpha theta= 8.987 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 15:20:28 2022, MaxMem= 27487764480 cpu:
9.5 elap: 1.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45793947.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207.
Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 826 409.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2231.
Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2923 1390.
E= -1732.19206048490
DIIS: error= 2.46D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.19206048490 IErMin= 1 ErrMin= 2.46D-02
ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-01 BMatP= 3.28D-01
IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 87.975 Goal= None Shift= 0.000
GapD= 87.975 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.71D-03 MaxDP=7.39D-02 OVMax= 1.37D-01

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.70D-03 CP: 9.88D-01
E= -1732.77424429167 Delta-E= -0.582183806773 Rises=F Damp=F
DIIS: error= 2.08D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.77424429167 IErMin= 2 ErrMin= 2.08D-03
ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-03 BMatP= 3.28D-01
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02
Coeff-Com: -0.424D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.415D-01 0.104D+01
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=3.71D-04 MaxDP=2.42D-02 DE=-5.82D-01 OVMax= 2.51D-02

Cycle 3 Pass 1 IDiag 1:

RMSU= 3.55D-04 CP: 9.86D-01 1.06D+00
E= -1732.77166358014 Delta-E= 0.002580711533 Rises=F Damp=F
DIIS: error= 4.12D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.77424429167 IErMin= 2 ErrMin= 2.08D-03
ErrMax= 4.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 7.58D-03
IDIUse=3 WtCom= 1.35D-01 WtEn= 8.65D-01
Coeff-Com: -0.467D-01 0.644D+00 0.403D+00
Coeff-En: 0.000D+00 0.573D+00 0.427D+00
Coeff: -0.629D-02 0.582D+00 0.424D+00
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.44D-04 MaxDP=2.00D-02 DE= 2.58D-03 OVMax= 2.07D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.02D-04 CP: 9.87D-01 1.08D+00 3.84D-01
E= -1732.78306249095 Delta-E= -0.011398910812 Rises=F Damp=F
DIIS: error= 1.10D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.78306249095 IErMin= 4 ErrMin= 1.10D-03
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 7.58D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
Coeff-Com: -0.187D-01 0.217D+00 0.243D+00 0.558D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.185D-01 0.215D+00 0.241D+00 0.563D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=6.19D-05 MaxDP=5.78D-03 DE=-1.14D-02 OVMax= 8.16D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 3.72D-05 CP: 9.87D-01 1.08D+00 4.99D-01 7.32D-01
E= -1732.78370020485 Delta-E= -0.000637713901 Rises=F Damp=F
DIIS: error= 3.94D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.78370020485 IErMin= 5 ErrMin= 3.94D-04
ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-05 BMatP= 8.87D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03
Coeff-Com: -0.334D-02 0.225D-01 0.793D-01 0.352D+00 0.550D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.352D-01 0.965D+00
Coeff: -0.332D-02 0.224D-01 0.789D-01 0.351D+00 0.551D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.80D-05 MaxDP=1.77D-03 DE=-6.38D-04 OVMax= 2.57D-03

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.05D-05 CP: 9.87D-01 1.08D+00 4.97D-01 8.21D-01 6.97D-01
E= -1732.78377363436 Delta-E= -0.000073429505 Rises=F Damp=F
DIIS: error= 1.11D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.78377363436 IErMin= 6 ErrMin= 1.11D-04
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-06 BMatP= 9.69D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
Coeff-Com: -0.442D-04-0.848D-02 0.184D-01 0.129D+00 0.284D+00 0.577D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.442D-04-0.847D-02 0.184D-01 0.129D+00 0.283D+00 0.578D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.83D-06 MaxDP=6.41D-04 DE=-7.34D-05 OVMax= 7.57D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 3.84D-06 CP: 9.87D-01 1.08D+00 4.98D-01 8.33D-01 7.20D-01
CP: 6.13D-01
E= -1732.78377752349 Delta-E= -0.000003889133 Rises=F Damp=F
DIIS: error= 4.63D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.78377752349 IErMin= 7 ErrMin= 4.63D-05
ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 6.10D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.477D-03-0.893D-02-0.889D-03 0.258D-01 0.909D-01 0.361D+00
Coeff-Com: 0.532D+00
Coeff: 0.477D-03-0.893D-02-0.889D-03 0.258D-01 0.909D-01 0.361D+00
Coeff: 0.532D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.28D-06 MaxDP=1.75D-04 DE=-3.89D-06 OVMax= 2.24D-04

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.20D-06 CP: 9.87D-01 1.08D+00 4.99D-01 8.35D-01 7.28D-01
CP: 6.89D-01 5.67D-01
E= -1732.78377860347 Delta-E= -0.000001079980 Rises=F Damp=F
DIIS: error= 9.49D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.78377860347 IErMin= 8 ErrMin= 9.49D-06
ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 1.35D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.246D-03-0.408D-02-0.161D-02 0.536D-02 0.299D-01 0.154D+00
Coeff-Com: 0.281D+00 0.535D+00
Coeff: 0.246D-03-0.408D-02-0.161D-02 0.536D-02 0.299D-01 0.154D+00
Coeff: 0.281D+00 0.535D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=6.17D-07 MaxDP=4.78D-05 DE=-1.08D-06 OVMax= 6.89D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 4.51D-07 CP: 9.87D-01 1.08D+00 4.99D-01 8.35D-01 7.29D-01
CP: 6.93D-01 6.07D-01 6.97D-01
E= -1732.78377865917 Delta-E= -0.000000055702 Rises=F Damp=F
DIIS: error= 3.50D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.78377865917 IErMin= 9 ErrMin= 3.50D-06
ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 6.83D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.501D-04-0.665D-03-0.660D-03-0.123D-02 0.105D-02 0.220D-01
Coeff-Com: 0.596D-01 0.267D+00 0.653D+00
Coeff: 0.501D-04-0.665D-03-0.660D-03-0.123D-02 0.105D-02 0.220D-01
Coeff: 0.596D-01 0.267D+00 0.653D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.86D-07 MaxDP=1.68D-05 DE=-5.57D-08 OVMax= 2.11D-05

Cycle 10 Pass 1 IDiag 1:

RMSU= 1.20D-07 CP: 9.87D-01 1.08D+00 4.99D-01 8.35D-01 7.30D-01
CP: 6.97D-01 6.13D-01 7.69D-01 7.77D-01
E= -1732.78377866398 Delta-E= -0.000000004807 Rises=F Damp=F
DIIS: error= 1.29D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.78377866398 IErMin=10 ErrMin= 1.29D-06
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 6.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.427D-05 0.293D-04-0.218D-03-0.124D-02-0.236D-02-0.262D-02
Coeff-Com: 0.604D-02 0.994D-01 0.373D+00 0.528D+00
Coeff: 0.427D-05 0.293D-04-0.218D-03-0.124D-02-0.236D-02-0.262D-02
Coeff: 0.604D-02 0.994D-01 0.373D+00 0.528D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=6.27D-08 MaxDP=4.73D-06 DE=-4.81D-09 OVMax= 4.33D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 3.88D-08 CP: 9.87D-01 1.08D+00 4.99D-01 8.35D-01 7.30D-01
CP: 6.97D-01 6.15D-01 7.77D-01 8.09D-01 6.24D-01
E= -1732.78377866485 Delta-E= -0.000000000870 Rises=F Damp=F
DIIS: error= 2.66D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.78377866485 IErMin=11 ErrMin= 2.66D-07
ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 1.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.183D-05 0.653D-04-0.510D-04-0.481D-03-0.119D-02-0.299D-02
Coeff-Com: -0.200D-02 0.252D-01 0.122D+00 0.250D+00 0.609D+00
Coeff: -0.183D-05 0.653D-04-0.510D-04-0.481D-03-0.119D-02-0.299D-02
Coeff: -0.200D-02 0.252D-01 0.122D+00 0.250D+00 0.609D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.91D-08 MaxDP=1.10D-06 DE=-8.70D-10 OVMax= 1.89D-06

Cycle 12 Pass 1 IDiag 1:

RMSU= 1.30D-08 CP: 9.87D-01 1.08D+00 4.99D-01 8.35D-01 7.30D-01
CP: 6.96D-01 6.15D-01 7.80D-01 8.19D-01 6.64D-01
CP: 7.03D-01
E= -1732.78377866486 Delta-E= -0.000000000016 Rises=F Damp=F
DIIS: error= 9.29D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.78377866486 IErMin=12 ErrMin= 9.29D-08
ErrMax= 9.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-12 BMatP= 5.23D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.139D-05 0.335D-04-0.882D-05-0.153D-03-0.449D-03-0.143D-02
Coeff-Com: -0.172D-02 0.476D-02 0.337D-01 0.919D-01 0.350D+00 0.524D+00
Coeff: -0.139D-05 0.335D-04-0.882D-05-0.153D-03-0.449D-03-0.143D-02
Coeff: -0.172D-02 0.476D-02 0.337D-01 0.919D-01 0.350D+00 0.524D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=6.89D-09 MaxDP=4.39D-07 DE=-1.59D-11 OVMax= 1.01D-06

Error on total polarization charges = 0.01287

SCF Done: E(RB3LYP) = -1732.78377866 A.U. after 12 cycles
NFock= 12 Conv=0.69D-08 -V/T= 2.0078
KE= 1.719357423582D+03 PE=-9.667206871860D+03 EE= 3.423267828464D+03
Leave Link 502 at Thu Oct 20 15:22:24 2022, MaxMem= 27487764480 cpu:
901.7 elap: 115.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 283
Leave Link 701 at Thu Oct 20 15:22:28 2022, MaxMem= 27487764480 cpu:
33.1 elap: 4.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:22:28 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:22:55 2022, MaxMem= 27487764480 cpu:
215.8 elap: 27.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.16547428D+01-1.57809934D+00-2.63296758D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000641145 0.000921908 -0.000349391
2 6 -0.001449564 -0.000944593 0.002739646
3 6 0.001079467 -0.002030673 0.000376301
4 6 0.000797330 -0.001590746 -0.000318370
5 6 -0.000614266 -0.000452804 -0.000032876
6 6 0.000207849 0.000515975 -0.000581639
7 1 0.000011179 -0.000014405 -0.000123362
8 1 0.000269490 0.000972571 -0.002735627
9 1 -0.000023471 0.000125582 -0.000063293
10 1 -0.000093510 0.000013930 0.000021419
11 1 -0.000186313 0.000113686 -0.000524996
12 7 -0.002331631 0.001105018 -0.008879729
13 1 0.000039030 -0.001166309 0.000699369
14 6 0.002176504 -0.013464709 0.012699905
15 7 0.002739327 0.005093674 -0.002914071
16 1 0.000171256 -0.000676189 0.000823230
17 6 0.000879981 -0.000896076 0.002750788
18 6 0.001638378 -0.000886456 0.000389754
19 6 -0.000087174 -0.001591600 0.000266878
20 6 0.000263896 0.000387094 0.000106266
21 1 0.001714481 0.001641563 -0.003674362
22 16 0.000541033 -0.000396170 -0.000393361
23 1 0.000069802 -0.000153089 -0.000096088
24 1 0.000102469 0.000039304 -0.000222416
25 8 -0.007204118 0.008657769 -0.002740395
26 1 -0.003259425 0.005670250 -0.001140893
27 8 0.001808495 -0.004450798 0.002557164
28 6 -0.000359926 0.002293223 -0.002568534
29 6 -0.000727303 -0.000077822 -0.000796302
30 6 0.001407917 0.000749149 0.000494062
31 6 0.000807348 0.000185842 0.000778632
32 1 0.000246233 -0.000142519 0.000321957
33 6 -0.000346610 0.003068362 -0.001331273
34 8 -0.000699129 0.000069996 0.000881567
35 6 -0.001490750 0.000482943 -0.001559748
36 1 0.000185430 0.000094624 0.000240743
37 1 0.000854535 0.002078025 0.001167707
38 6 0.001467497 -0.001928535 0.002327589
39 6 -0.001117396 -0.002634000 0.001283649
40 1 -0.000152227 -0.000822578 0.000485201
41 1 -0.000410803 -0.000405319 0.000532725
42 1 0.000235181 -0.001150261 0.000543514
43 1 -0.000791035 0.000140024 -0.000974549
44 8 -0.009388607 -0.000298881 0.001107452
45 6 -0.002954098 -0.004589779 0.013169036
46 1 0.001890108 0.001007493 0.000884841
47 8 0.005177487 0.006616692 -0.001521846
48 8 0.007546799 -0.001280388 -0.014106274
-------------------------------------------------------------------
Cartesian Forces: Max 0.014106274 RMS 0.003170892
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1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:22:56 2022, MaxMem= 27487764480 cpu:
3.0 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.428916 1.425138 -0.786043
2 6 0 3.145215 0.940217 -1.043971
3 6 0 2.582447 -0.026057 -0.204510
4 6 0 3.309961 -0.510950 0.887080
5 6 0 4.595289 -0.028354 1.138935
6 6 0 5.156031 0.940804 0.303933
7 1 0 4.860629 2.178509 -1.437992
8 1 0 2.569697 1.310433 -1.885267
9 1 0 2.864417 -1.263752 1.529941
10 1 0 5.156976 -0.408722 1.986796
11 1 0 6.155351 1.316679 0.501971
12 7 0 1.280194 -0.552573 -0.484798
13 1 0 1.225122 -1.440805 -0.964259
14 6 0 0.137914 0.028117 0.004383
15 7 0 -1.027978 -0.643462 -0.284277
16 1 0 -0.998833 -1.468135 -0.868408
17 6 0 -2.301093 -0.177709 0.146463
18 6 0 -3.140435 0.706157 -0.610907
19 6 0 -2.874814 -0.570602 1.327969
20 6 0 -4.326223 0.965262 0.012044
21 1 0 -2.853665 1.123505 -1.567164
22 16 0 -4.440644 0.135828 1.537110
23 1 0 -2.460214 -1.230229 2.076868
24 1 0 -5.141220 1.592080 -0.321141
25 8 0 0.164824 1.079059 0.653477
26 1 0 0.109808 2.678240 -0.314401
27 8 0 0.150332 3.654109 -0.261189
28 6 0 0.083017 4.241157 -1.487163
29 6 0 0.153677 5.631176 -1.566443
30 6 0 -0.045109 3.500626 -2.681822
31 6 0 0.108973 6.284860 -2.801696
32 1 0 0.248493 6.195516 -0.643297
33 6 0 -0.088994 4.157161 -3.911443
34 8 0 -0.113565 2.134606 -2.515168
35 6 0 -0.002821 5.556501 -3.987948
36 1 0 0.187083 7.365917 -2.844726
37 1 0 -0.188548 3.606658 -4.837330
38 6 0 -0.248330 1.328982 -3.683001
39 6 0 0.013144 6.245980 -5.341721
40 1 0 0.605017 1.457795 -4.358696
41 1 0 -0.282068 0.295417 -3.337910
42 1 0 -1.171382 1.562079 -4.226181
43 1 0 -0.543314 7.195474 -5.251033
44 8 0 -0.537900 5.439684 -6.363290
45 6 0 1.475722 6.657225 -5.767366
46 1 0 0.265202 5.349467 -6.944532
47 8 0 2.086998 7.460551 -5.025891
48 8 0 1.871151 6.118682 -6.849781
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396268 0.000000
3 C 2.419421 1.398244 0.000000
4 C 2.792819 2.421153 1.398559 0.000000
5 C 2.417821 2.793908 2.419997 1.395850 0.000000
6 C 1.396898 2.420791 2.795832 2.419840 1.396756
7 H 1.085809 2.152037 3.401720 3.878623 3.403116
8 H 2.162902 1.084463 2.147396 3.398725 3.878294
9 H 3.878346 3.400198 2.149353 1.085583 2.162178
10 H 3.403197 3.879738 3.402419 2.152043 1.085836
11 H 2.156692 3.404788 3.881714 3.403642 2.156068
12 N 3.730487 2.453446 1.432355 2.450252 3.728427
13 H 4.302288 3.059800 2.102632 2.939157 4.216215
14 C 4.581390 3.312828 2.454040 3.336410 4.599847
15 N 5.857351 4.527771 3.663703 4.495259 5.833097
16 H 6.151282 4.796260 3.917386 4.750121 6.115276
17 C 6.980810 5.685874 4.898484 5.669524 6.969032
18 C 7.605437 6.304896 5.783828 6.732973 7.965104
19 C 7.861074 6.644503 5.694446 6.200757 7.492143
20 C 8.803458 7.545739 6.982788 7.826634 9.047129
21 H 7.330561 6.024441 5.720982 6.832646 8.008538
22 S 9.258966 8.053215 7.237627 7.804662 9.046192
23 H 7.918796 6.772835 5.664198 5.935308 7.218334
24 H 9.582875 8.343405 7.892211 8.792326 9.977838
25 O 4.513809 3.432686 2.793264 3.531938 4.592500
26 H 4.521880 3.573051 3.665957 4.674984 5.436670
27 O 4.852841 4.116708 4.411578 5.352523 5.939573
28 C 5.225741 4.524343 5.108959 6.215523 6.744310
29 C 6.047929 5.588146 6.305400 7.328548 7.686174
30 C 5.283798 4.406406 5.047634 6.331374 6.970306
31 C 6.807471 6.393245 7.258865 8.368777 8.689780
32 H 6.344511 6.014125 6.659417 7.529364 7.797919
33 C 6.135437 5.388064 6.194939 7.507995 8.060234
34 O 4.911960 3.769699 4.156451 5.504071 6.340676
35 C 6.852784 6.315632 7.222393 8.458983 8.866688
36 H 7.584470 7.299513 8.206692 9.258714 9.485625
37 H 6.518660 5.710820 6.506770 7.871667 8.474323
38 C 5.502567 4.316453 4.685011 6.077206 6.968075
39 C 7.968297 7.512100 8.504746 9.763354 10.117422
40 H 5.233270 4.208075 4.834180 6.221804 6.953765
41 H 5.475552 4.174230 4.257580 5.603878 6.628392
42 H 6.573937 5.398721 5.726015 7.108118 8.035450
43 H 8.829269 8.392429 9.348170 10.578901 10.927974
44 O 8.478887 7.880717 8.805763 10.138242 10.608131
45 C 7.804464 7.601437 8.765641 9.951322 10.105723
46 H 8.406180 7.909019 8.927137 10.244472 10.630760
47 O 7.738676 7.712994 8.918547 10.000185 10.018997
48 O 8.083343 7.883348 9.078733 10.289860 10.441579
6 7 8 9 10
6 C 0.000000
7 H 2.157192 0.000000
8 H 3.408569 2.490377 0.000000
9 H 3.408029 4.964136 4.286833 0.000000
10 H 2.157139 4.302413 4.964109 2.489100 0.000000
11 H 1.085882 2.486466 4.307651 4.306459 2.485652
12 N 4.227811 4.602922 2.663629 2.659833 4.599881
13 H 4.767853 5.151773 3.197726 2.989928 5.023286
14 C 5.109230 5.385969 3.335968 3.380839 5.414035
15 N 6.410762 6.631008 4.395923 4.338996 6.592915
16 H 6.712655 6.925008 4.635607 4.551764 6.867935
17 C 7.542187 7.704059 5.483347 5.456739 7.685245
18 C 8.350050 8.177341 5.881730 6.672482 8.765731
19 C 8.235744 8.662864 6.595899 5.784464 8.060391
20 C 9.486777 9.379382 7.160492 7.679702 9.783585
21 H 8.227371 7.787172 5.435898 6.927303 8.896557
22 S 9.709011 9.976846 7.889059 7.437930 9.623568
23 H 8.115656 8.807296 6.888648 5.352751 7.661891
24 H 10.336743 10.081083 7.872995 8.698995 10.741631
25 O 5.005342 5.256769 3.504593 3.680320 5.377064
26 H 5.372652 4.907391 3.223286 5.150609 6.348129
27 O 5.721749 5.074363 3.739489 5.895742 6.828361
28 C 6.311563 5.204086 3.864092 6.866086 7.709399
29 C 7.107844 5.838905 4.960607 8.029679 8.610394
30 C 6.520681 5.230809 3.502664 6.993110 8.008787
31 C 7.979766 6.426511 5.624939 9.128916 9.654845
32 H 7.252115 6.167632 5.549280 8.197969 8.638666
33 C 7.458193 5.876376 4.390660 8.229071 9.119031
34 O 6.094353 5.089679 2.876792 6.064662 7.383414
35 C 8.144855 6.447190 5.391495 9.229519 9.894694
36 H 8.711290 7.122509 6.577713 10.038776 10.415779
37 H 7.880602 6.252143 4.647069 8.578091 9.553356
38 C 6.727068 5.644752 3.342674 6.601987 8.023936
39 C 9.298795 7.435155 6.545431 10.570978 11.155771
40 H 6.535986 5.211542 3.162204 6.869334 8.029289
41 H 6.576661 5.796815 3.357529 6.002279 7.644050
42 H 7.806669 6.673765 4.420281 7.576671 9.084782
43 H 10.122306 8.301315 7.460089 11.364539 11.945847
44 O 9.854575 8.002371 6.838170 10.900226 11.677303
45 C 9.114977 7.089427 6.697437 10.859145 11.117835
46 H 9.792690 7.841869 6.871729 11.059263 11.698496
47 O 8.962873 6.961754 6.922461 10.940603 10.978524
48 O 9.422128 7.331399 6.946484 11.211898 11.466854
11 12 13 14 15
11 H 0.000000
12 N 5.313659 0.000000
13 H 5.836155 1.010877 0.000000
14 C 6.173940 1.371606 2.068337 0.000000
15 N 7.487359 2.318648 2.484872 1.376098 0.000000
16 H 7.798428 2.485835 2.226187 2.071890 1.011011
17 C 8.594826 3.655767 3.906828 2.451797 1.422422
18 C 9.382050 4.598072 4.877744 3.403805 2.527970
19 C 9.262180 4.533271 4.777136 3.344678 2.452641
20 C 10.498900 5.829459 6.128601 4.561449 3.681605
21 H 9.245594 4.590158 4.855479 3.552348 2.846244
22 S 10.711724 6.106554 6.390893 4.829498 3.946015
23 H 9.121129 4.583885 4.782728 3.553716 2.823225
24 H 11.329866 6.772066 7.081122 5.515542 4.681641
25 O 5.997152 2.280777 3.176635 1.235527 2.295482
26 H 6.250512 3.440493 4.316569 2.669376 3.511292
27 O 6.488932 4.361509 5.254296 3.635726 4.456239
28 C 7.027266 5.041608 5.819151 4.469612 5.151771
29 C 7.675501 6.377911 7.177989 5.819108 6.512399
30 C 7.304236 4.797057 5.383423 4.394031 4.887506
31 C 8.494453 7.313704 8.019218 6.857241 7.458667
32 H 7.746331 6.828340 7.705207 6.202300 6.966340
33 C 8.157108 5.983157 6.461425 5.695102 6.089664
34 O 7.005101 3.644983 4.120797 3.293733 3.678409
35 C 8.721155 7.158140 7.720934 6.820670 7.294358
36 H 9.133120 8.334665 9.064879 7.871668 8.496024
37 H 8.602162 6.196849 6.517364 6.029487 6.284780
38 C 7.649920 4.013121 4.151426 3.929152 4.006210
39 C 9.806806 8.450765 8.928478 8.201111 8.609651
40 H 7.379173 4.416393 4.506508 4.615042 4.866502
41 H 7.564921 3.361547 3.304589 3.379164 3.280632
42 H 8.723340 4.947720 5.039909 4.686680 4.519246
43 H 10.607987 9.277630 9.802506 8.913724 9.292604
44 O 10.436982 8.588904 8.921822 8.383856 8.613898
45 C 9.472325 8.940074 9.418637 8.890888 9.467460
46 H 10.315408 8.808658 9.099061 8.753307 9.052431
47 O 9.211727 9.245680 9.822109 9.183880 9.892472
48 O 9.770459 9.239474 9.602217 9.331595 9.860902
16 17 18 19 20
16 H 0.000000
17 C 2.095482 0.000000
18 C 3.062729 1.435034 0.000000
19 C 3.024722 1.370941 2.336645 0.000000
20 C 4.215227 2.329292 1.364294 2.489403 0.000000
21 H 3.262708 2.221488 1.082055 3.354437 2.165033
22 S 4.495028 2.570969 2.574839 1.730494 1.739793
23 H 3.296495 2.204446 3.381779 1.080671 3.544809
24 H 5.179168 3.378924 2.207253 3.540248 1.080802
25 O 3.187229 2.813765 3.558435 3.523594 4.538049
26 H 4.327636 3.765805 3.813280 4.707475 4.766469
27 O 5.284571 4.567110 4.431915 5.433702 5.229159
28 C 5.843738 5.280065 4.863609 6.310845 5.693901
29 C 7.226047 6.534760 6.001669 7.484078 6.658218
30 C 5.374630 5.159342 4.656048 6.376563 5.657996
31 C 8.066832 7.500991 6.817634 8.541340 7.475709
32 H 7.767757 6.909566 6.451274 7.708521 6.979474
33 C 6.460018 6.336488 5.666944 7.587093 6.598188
34 O 4.058974 4.149260 3.850795 5.450904 5.049817
35 C 7.750425 7.433476 6.691402 8.605156 7.468013
36 H 9.129771 8.487904 7.772691 9.474964 8.336633
37 H 6.493261 6.604731 5.915166 7.916846 6.900272
38 C 4.038447 4.598777 4.264967 5.967970 5.514967
39 C 8.974531 8.760116 7.938218 9.964480 8.682102
40 H 4.828614 5.605070 5.351569 6.968628 6.607805
41 H 3.118061 4.054770 3.971839 5.407656 5.293965
42 H 4.526214 4.839745 4.204757 6.188586 5.317120
43 H 9.719724 9.305191 8.389699 10.441796 8.990324
44 O 8.838787 8.777291 7.891094 10.036941 8.661220
45 C 9.805340 9.795612 9.127605 11.023268 9.973093
46 H 9.219369 9.349746 8.559994 10.646182 9.417876
47 O 10.321262 10.215263 9.614571 11.379391 10.425879
48 O 10.078365 10.295611 9.661003 11.582155 10.585359
21 22 23 24 25
21 H 0.000000
22 S 3.623607 0.000000
23 H 4.355897 2.465675 0.000000
24 H 2.646704 2.462636 4.572053 0.000000
25 O 3.747599 4.783391 3.774874 5.419149 0.000000
26 H 3.573345 5.531597 5.253504 5.362190 1.870079
27 O 4.139267 6.057165 6.011507 5.679444 2.732711
28 C 4.283720 6.816412 7.007596 5.972426 3.819411
29 C 5.418782 7.806323 8.196646 6.775028 5.064577
30 C 3.844627 6.960027 7.131539 5.931754 4.127018
31 C 6.077901 8.794024 9.320819 7.465914 6.248337
32 H 6.016827 7.966304 8.359311 7.095380 5.278897
33 C 4.726745 8.049516 8.396816 6.707824 5.511591
34 O 3.070698 6.256172 6.157570 5.512296 3.351417
35 C 5.799910 8.922121 9.427644 7.454210 6.451234
36 H 7.060172 9.637974 10.252999 8.252060 7.194617
37 H 4.895190 8.411924 8.738540 6.998818 6.054965
38 C 3.362553 6.800638 6.679677 5.942365 4.363279
39 C 6.978942 10.221962 10.818811 8.569275 7.915964
40 H 4.457228 7.871901 7.618241 7.024181 5.045700
41 H 3.230229 6.409761 6.032556 5.864604 4.092063
42 H 3.176916 6.777742 7.013309 5.568649 5.082305
43 H 7.468428 10.540715 11.329833 8.765991 8.530840
44 O 6.855289 10.284873 10.927913 8.514821 8.291194
45 C 8.185801 11.440602 11.799810 9.954947 8.605906
46 H 7.516793 11.012051 11.493735 9.338986 8.716433
47 O 8.748205 11.804010 12.110160 10.431719 8.756336
48 O 8.670740 12.081939 12.347157 10.596538 9.198274
26 27 28 29 30
26 H 0.000000
27 O 0.978159 0.000000
28 C 1.954175 1.360944 0.000000
29 C 3.207704 2.369070 1.394070 0.000000
30 C 2.510976 2.433355 1.411386 2.413054 0.000000
31 C 4.381136 3.657422 2.430102 1.398268 2.791070
32 H 3.535341 2.571845 2.135184 1.086125 3.391787
33 C 3.894284 3.692519 2.431826 2.780402 1.394609
34 O 2.277896 2.731109 2.352232 3.632836 1.377849
35 C 4.668192 4.187038 2.826911 2.427706 2.436058
36 H 5.327554 4.522558 3.408509 2.155099 3.875684
37 H 4.626863 4.588917 3.420519 3.861928 2.162876
38 C 3.646399 4.156194 3.662275 4.811476 2.399937
39 C 6.165392 5.705122 4.345321 3.827592 3.823013
40 H 4.253356 4.671199 4.033025 5.041577 2.721714
41 H 3.869499 4.575369 4.373490 5.638998 3.280239
42 H 4.264890 4.673830 4.031525 5.038605 2.722407
43 H 6.723266 6.157999 4.825660 4.063130 4.527799
44 O 6.680880 6.395122 5.059508 4.850226 4.189988
45 C 6.887152 6.410409 5.108536 4.521983 4.668793
46 H 7.149702 6.895978 5.571752 5.386617 4.656738
47 O 6.998422 6.398598 5.186813 4.364874 5.071641
48 O 7.592771 7.241884 5.956526 5.576831 5.281871
31 32 33 34 35
31 C 0.000000
32 H 2.164749 0.000000
33 C 2.407869 3.866467 0.000000
34 O 4.166081 4.486198 2.457828 0.000000
35 C 1.396495 3.414410 1.404076 3.727024 0.000000
36 H 1.084729 2.493973 3.392672 5.250296 2.148723
37 H 3.377142 4.948040 1.081772 2.750454 2.134907
38 C 5.046295 5.759322 2.841860 1.425141 4.245607
39 C 2.542129 4.704585 2.533632 4.990877 1.519321
40 H 5.096162 6.031360 2.822812 2.091179 4.160086
41 H 6.026099 6.507965 3.908873 2.021859 5.308440
42 H 5.096384 6.026760 2.829324 2.091490 4.168656
43 H 2.693315 4.781015 3.351456 5.769058 2.138633
44 O 3.717219 5.823059 2.803201 5.090348 2.437664
45 C 3.286617 5.289172 3.484695 5.792814 2.562032
46 H 4.249995 6.357802 3.278212 5.486170 2.975918
47 O 3.200292 4.918083 4.109662 6.285848 3.011657
48 O 4.418131 6.415557 4.040243 6.212957 3.466685
36 37 38 39 40
36 H 0.000000
37 H 4.271252 0.000000
38 C 6.110391 2.554184 0.000000
39 C 2.742170 2.694645 5.195824 0.000000
40 H 6.113320 2.340182 1.096064 4.923756 0.000000
41 H 7.103190 3.636115 1.090176 6.285827 1.783269
42 H 6.118691 2.349419 1.096086 4.958473 1.784385
43 H 2.520485 3.629960 6.079594 1.104269 5.919113
44 O 4.076306 2.410515 4.915859 1.413283 4.602184
45 C 3.271798 3.597321 5.975542 1.577793 5.456790
46 H 4.569528 2.771926 5.202461 1.853719 4.684777
47 O 2.894152 4.479526 6.697256 2.424005 6.218882
48 O 4.520194 3.821333 6.120614 2.396381 5.434379
41 42 43 44 45
41 H 0.000000
42 H 1.784472 0.000000
43 H 7.165130 5.760202 0.000000
44 O 5.973429 4.472622 2.078448 0.000000
45 C 7.033114 5.944991 2.152398 2.427387 0.000000
46 H 6.233029 4.878269 2.632372 0.995467 2.135723
47 O 7.733104 6.785908 2.653204 3.572482 1.252507
48 O 7.133023 6.074777 3.089518 2.549753 1.272013
46 47 48
46 H 0.000000
47 O 3.384789 0.000000
48 O 1.783183 2.274594 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 3.40D-01
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.340671 4.412495 0.090289
2 6 0 0.796569 3.215586 -0.465704
3 6 0 2.168235 2.950262 -0.522474
4 6 0 3.081201 3.888159 -0.029717
5 6 0 2.622546 5.086293 0.520290
6 6 0 1.252250 5.349693 0.582231
7 1 0 -0.725513 4.612806 0.136215
8 1 0 0.098693 2.478929 -0.848281
9 1 0 4.143966 3.673089 -0.082327
10 1 0 3.335074 5.812151 0.900386
11 1 0 0.896665 6.281387 1.011936
12 7 0 2.642894 1.739922 -1.123655
13 1 0 2.966989 1.785405 -2.080088
14 6 0 2.808070 0.584070 -0.403916
15 7 0 3.350276 -0.468113 -1.105750
16 1 0 3.540741 -0.365534 -2.093346
17 6 0 3.587069 -1.738226 -0.510747
18 6 0 2.637950 -2.814374 -0.490702
19 6 0 4.781488 -2.074053 0.072399
20 6 0 3.130762 -3.937114 0.107535
21 1 0 1.639710 -2.733703 -0.900400
22 16 0 4.763728 -3.701738 0.659711
23 1 0 5.659077 -1.453742 0.185983
24 1 0 2.642199 -4.888256 0.264915
25 8 0 2.487627 0.503507 0.786610
26 1 0 0.716225 0.035256 1.160869
27 8 0 0.048557 -0.095245 1.863709
28 6 0 -1.172321 -0.425318 1.361036
29 6 0 -2.229674 -0.618579 2.248777
30 6 0 -1.414443 -0.570026 -0.021877
31 6 0 -3.509135 -0.939880 1.785206
32 1 0 -2.036043 -0.509413 3.311913
33 6 0 -2.692354 -0.890320 -0.479357
34 8 0 -0.316345 -0.367702 -0.829165
35 6 0 -3.757907 -1.069789 0.417202
36 1 0 -4.324143 -1.065208 2.489969
37 1 0 -2.896613 -1.006966 -1.535247
38 6 0 -0.492795 -0.503628 -2.236793
39 6 0 -5.155297 -1.353707 -0.107231
40 1 0 -1.223472 0.217892 -2.620039
41 1 0 0.480209 -0.304708 -2.686434
42 1 0 -0.817566 -1.515831 -2.503951
43 1 0 -5.647569 -2.056625 0.587739
44 8 0 -5.141884 -1.876508 -1.420192
45 6 0 -6.054367 -0.057170 -0.097471
46 1 0 -5.642636 -1.152101 -1.884343
47 8 0 -6.265852 0.488784 1.009771
48 8 0 -6.480721 0.286423 -1.245592
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1732373 0.0881731
0.0654542
Leave Link 202 at Thu Oct 20 15:22:56 2022, MaxMem= 27487764480 cpu:
1.5 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2798.4502852955 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3909
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.49D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 239
GePol: Fraction of low-weight points (<1% of avg) = 6.11%
GePol: Cavity surface area = 495.641 Ang**2
GePol: Cavity volume = 544.846 Ang**3
Leave Link 301 at Thu Oct 20 15:22:57 2022, MaxMem= 27487764480 cpu:
2.4 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.70D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 522 522 522 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:22:58 2022, MaxMem= 27487764480 cpu:
8.7 elap: 1.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:22:59 2022, MaxMem= 27487764480 cpu:
2.8 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Lowest energy guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999210 0.008365 -0.002857 0.038736 Ang= 4.55 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.994148 -0.030719 0.007890 -0.103265 Ang= -12.40 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 2.45D-01
Max alpha theta= 12.811 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 15:23:01 2022, MaxMem= 27487764480 cpu:
17.8 elap: 2.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45840843.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3054.
Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1703 1019.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3054.
Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3242 1528.
E= -1732.78908378672
DIIS: error= 2.43D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.78908378672 IErMin= 1 ErrMin= 2.43D-03
ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 2.33D-03
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 87.741 Goal= None Shift= 0.000
GapD= 87.741 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.73D-04 MaxDP=1.27D-02 OVMax= 7.38D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.73D-04 CP: 1.00D+00
E= -1732.79192439201 Delta-E= -0.002840605286 Rises=F Damp=F
DIIS: error= 6.87D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79192439201 IErMin= 2 ErrMin= 6.87D-04
ErrMax= 6.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-04 BMatP= 2.33D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03
Coeff-Com: 0.211D+00 0.789D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.210D+00 0.790D+00
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=7.29D-05 MaxDP=4.89D-03 DE=-2.84D-03 OVMax= 6.28D-03
Cycle 3 Pass 1 IDiag 1:
RMSU= 7.07D-05 CP: 1.00D+00 8.99D-01
E= -1732.79188743582 Delta-E= 0.000036956188 Rises=F Damp=F
DIIS: error= 8.12D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79192439201 IErMin= 2 ErrMin= 6.87D-04
ErrMax= 8.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-04 BMatP= 4.72D-04
IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01
Coeff-Com: -0.236D-01 0.525D+00 0.499D+00
Coeff-En: 0.000D+00 0.518D+00 0.482D+00
Coeff: -0.613D-02 0.520D+00 0.486D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=4.09D-05 MaxDP=2.78D-03 DE= 3.70D-05 OVMax= 3.36D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.36D-05 CP: 1.00D+00 9.90D-01 5.02D-01
E= -1732.79231681888 Delta-E= -0.000429383055 Rises=F Damp=F
DIIS: error= 1.24D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79231681888 IErMin= 4 ErrMin= 1.24D-04
ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 4.72D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
Coeff-Com: -0.197D-01 0.274D+00 0.283D+00 0.463D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.196D-01 0.273D+00 0.283D+00 0.463D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=7.96D-06 MaxDP=5.33D-04 DE=-4.29D-04 OVMax= 8.15D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 4.37D-06 CP: 1.00D+00 9.90D-01 5.28D-01 5.29D-01
E= -1732.79232963825 Delta-E= -0.000012819376 Rises=F Damp=F
DIIS: error= 3.56D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79232963825 IErMin= 5 ErrMin= 3.56D-05
ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-07 BMatP= 1.54D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.677D-02 0.794D-01 0.854D-01 0.223D+00 0.619D+00
Coeff: -0.677D-02 0.794D-01 0.854D-01 0.223D+00 0.619D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.03D-06 MaxDP=1.87D-04 DE=-1.28D-05 OVMax= 2.74D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.68D-06 CP: 1.00D+00 9.91D-01 5.24D-01 5.83D-01 8.19D-01
E= -1732.79233012746 Delta-E= -0.000000489211 Rises=F Damp=F
DIIS: error= 1.95D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79233012746 IErMin= 6 ErrMin= 1.95D-05
ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 7.52D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.142D-02 0.109D-01 0.133D-01 0.730D-01 0.381D+00 0.523D+00
Coeff: -0.142D-02 0.109D-01 0.133D-01 0.730D-01 0.381D+00 0.523D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=8.64D-07 MaxDP=9.37D-05 DE=-4.89D-07 OVMax= 1.37D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 4.97D-07 CP: 1.00D+00 9.91D-01 5.25D-01 5.94D-01 8.81D-01
CP: 6.26D-01
E= -1732.79233026777 Delta-E= -0.000000140301 Rises=F Damp=F
DIIS: error= 6.45D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79233026777 IErMin= 7 ErrMin= 6.45D-06
ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.90D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.287D-07-0.349D-02-0.279D-02 0.145D-01 0.144D+00 0.297D+00
Coeff-Com: 0.551D+00
Coeff: 0.287D-07-0.349D-02-0.279D-02 0.145D-01 0.144D+00 0.297D+00
Coeff: 0.551D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.89D-07 MaxDP=2.51D-05 DE=-1.40D-07 OVMax= 3.98D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.74D-07 CP: 1.00D+00 9.91D-01 5.26D-01 5.95D-01 8.92D-01
CP: 6.64D-01 5.84D-01
E= -1732.79233028119 Delta-E= -0.000000013429 Rises=F Damp=F
DIIS: error= 1.86D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79233028119 IErMin= 8 ErrMin= 1.86D-06
ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 1.81D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.169D-03-0.344D-02-0.335D-02-0.688D-03 0.362D-01 0.106D+00
Coeff-Com: 0.312D+00 0.554D+00
Coeff: 0.169D-03-0.344D-02-0.335D-02-0.688D-03 0.362D-01 0.106D+00
Coeff: 0.312D+00 0.554D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=9.67D-08 MaxDP=7.37D-06 DE=-1.34D-08 OVMax= 1.08D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 5.79D-08 CP: 1.00D+00 9.91D-01 5.26D-01 5.96D-01 8.93D-01
CP: 6.73D-01 6.53D-01 6.23D-01
E= -1732.79233028284 Delta-E= -0.000000001649 Rises=F Damp=F
DIIS: error= 5.17D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79233028284 IErMin= 9 ErrMin= 5.17D-07
ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.956D-04-0.166D-02-0.168D-02-0.171D-02 0.753D-02 0.333D-01
Coeff-Com: 0.129D+00 0.318D+00 0.517D+00
Coeff: 0.956D-04-0.166D-02-0.168D-02-0.171D-02 0.753D-02 0.333D-01
Coeff: 0.129D+00 0.318D+00 0.517D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.97D-08 MaxDP=2.61D-06 DE=-1.65D-09 OVMax= 2.94D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 2.06D-08 CP: 1.00D+00 9.91D-01 5.26D-01 5.96D-01 8.94D-01
CP: 6.75D-01 6.57D-01 6.79D-01 7.00D-01
E= -1732.79233028307 Delta-E= -0.000000000225 Rises=F Damp=F
DIIS: error= 1.46D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79233028307 IErMin=10 ErrMin= 1.46D-07
ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 2.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.175D-04-0.232D-03-0.255D-03-0.553D-03-0.141D-02 0.379D-03
Coeff-Com: 0.139D-01 0.633D-01 0.225D+00 0.700D+00
Coeff: 0.175D-04-0.232D-03-0.255D-03-0.553D-03-0.141D-02 0.379D-03
Coeff: 0.139D-01 0.633D-01 0.225D+00 0.700D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=8.27D-09 MaxDP=5.81D-07 DE=-2.25D-10 OVMax= 6.55D-07

Error on total polarization charges = 0.01265

SCF Done: E(RB3LYP) = -1732.79233028 A.U. after 10 cycles
NFock= 10 Conv=0.83D-08 -V/T= 2.0079
KE= 1.719243259445D+03 PE=-9.680520275543D+03 EE= 3.430034400520D+03
Leave Link 502 at Thu Oct 20 15:24:39 2022, MaxMem= 27487764480 cpu:
756.8 elap: 97.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 286
Leave Link 701 at Thu Oct 20 15:24:46 2022, MaxMem= 27487764480 cpu:
40.9 elap: 7.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:24:46 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:25:16 2022, MaxMem= 27487764480 cpu:
229.7 elap: 29.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.20340070D+01 4.73986491D-01-2.98042947D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000205522 -0.000051508 0.000078848
2 6 -0.000338792 0.000598501 0.000305162
3 6 0.000939033 -0.000482100 -0.000281946
4 6 -0.000075373 -0.000295519 -0.000222811
5 6 0.000094824 -0.000092194 0.000237818
6 6 -0.000052486 0.000030199 -0.000109636
7 1 0.000015853 -0.000039617 -0.000046870
8 1 -0.000620690 0.000117953 -0.000082673
9 1 0.000023054 -0.000042473 0.000040065
10 1 -0.000028739 0.000005875 0.000003253
11 1 -0.000012726 -0.000019530 -0.000047833
12 7 -0.001161846 -0.001184594 -0.000610147
13 1 0.000183937 -0.000513863 0.000640950
14 6 0.001644519 -0.003452581 -0.004452218
15 7 0.000910161 0.001279794 0.000356244
16 1 0.000144036 -0.000079982 0.000331486
17 6 -0.000534350 -0.000573422 0.000791981
18 6 0.000725861 -0.000062792 0.000059708
19 6 -0.000138855 -0.000063891 0.000230231
20 6 0.000004322 0.000153194 0.000172695
21 1 0.000695950 0.000361084 -0.000676626
22 16 0.000191046 -0.000156636 -0.000096409
23 1 0.000022224 -0.000098347 -0.000051541
24 1 0.000053417 -0.000004196 -0.000117373
25 8 -0.002686134 0.003783116 0.002451215
26 1 0.000036118 -0.001155023 0.001789938
27 8 -0.000782182 0.001012492 -0.000839336
28 6 0.001182318 -0.000001589 0.000368082
29 6 -0.000090857 0.002137931 -0.001734777
30 6 -0.000324824 -0.000180126 -0.000394265
31 6 0.000575431 -0.000701772 0.000571670
32 1 -0.000056535 -0.000375052 0.000324575
33 6 0.001016753 0.001054470 0.000067458
34 8 -0.000175813 0.000429276 0.000193948
35 6 0.000116940 -0.001550133 0.000396460
36 1 -0.000182836 0.000375270 0.000406735
37 1 -0.000545431 -0.000652926 -0.000321408
38 6 0.000252729 -0.000365334 -0.000504206
39 6 0.001341167 0.003774627 0.002123372
40 1 0.000111008 0.000112678 0.000134520
41 1 -0.000003390 0.000333891 0.000668914
42 1 -0.000122067 0.000158666 0.000212815
43 1 -0.000657152 -0.001812560 -0.001004313
44 8 0.004830684 -0.001595077 -0.004852229
45 6 0.003981653 0.001179330 0.001593166
46 1 -0.004247769 0.001002577 0.001230612
47 8 -0.002009097 -0.003180451 -0.004122267
48 8 -0.004039572 0.000882366 0.004786966
-------------------------------------------------------------------
Cartesian Forces: Max 0.004852229 RMS 0.001407498
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0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:25:22 2022, MaxMem= 27487764480 cpu:
44.9 elap: 6.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.386858 1.379215 -0.895528
2 6 0 3.106125 0.869703 -1.116476
3 6 0 2.561129 -0.056225 -0.222373
4 6 0 3.301754 -0.477334 0.886607
5 6 0 4.584263 0.030421 1.102301
6 6 0 5.127980 0.959408 0.211937
7 1 0 4.805332 2.101946 -1.589455
8 1 0 2.513602 1.194038 -1.964754
9 1 0 2.870329 -1.201936 1.570461
10 1 0 5.156837 -0.299887 1.963703
11 1 0 6.125275 1.354576 0.380713
12 7 0 1.265829 -0.615087 -0.470962
13 1 0 1.223340 -1.535629 -0.886469
14 6 0 0.117307 -0.022261 -0.010967
15 7 0 -1.041538 -0.719072 -0.255601
16 1 0 -1.008687 -1.577261 -0.788833
17 6 0 -2.312503 -0.239316 0.163999
18 6 0 -3.156901 0.598940 -0.636550
19 6 0 -2.879130 -0.573968 1.366605
20 6 0 -4.340611 0.887611 -0.022542
21 1 0 -2.869916 0.970523 -1.612401
22 16 0 -4.447339 0.135500 1.543005
23 1 0 -2.460143 -1.195513 2.145132
24 1 0 -5.157831 1.494971 -0.384984
25 8 0 0.116460 1.069380 0.575276
26 1 0 0.054677 2.767270 -0.232504
27 8 0 0.093075 3.747246 -0.213499
28 6 0 0.081067 4.311706 -1.454404
29 6 0 0.155921 5.702532 -1.558423
30 6 0 -0.026247 3.553380 -2.640098
31 6 0 0.135477 6.333976 -2.803731
32 1 0 0.224886 6.278874 -0.640363
33 6 0 -0.043533 4.188883 -3.881815
34 8 0 -0.112684 2.192916 -2.453295
35 6 0 0.039713 5.585235 -3.979424
36 1 0 0.203147 7.415982 -2.859719
37 1 0 -0.144390 3.619132 -4.797353
38 6 0 -0.224548 1.364563 -3.607279
39 6 0 0.059670 6.256513 -5.342263
40 1 0 0.648080 1.471299 -4.262289
41 1 0 -0.277039 0.341515 -3.234890
42 1 0 -1.132081 1.595741 -4.177204
43 1 0 -0.538888 7.179760 -5.289273
44 8 0 -0.444862 5.407779 -6.361640
45 6 0 1.516066 6.675793 -5.760856
46 1 0 0.317261 5.419885 -6.988703
47 8 0 2.133741 7.485846 -5.041421
48 8 0 1.898122 6.109729 -6.825194
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395958 0.000000
3 C 2.418039 1.397778 0.000000
4 C 2.792889 2.421802 1.398462 0.000000
5 C 2.418581 2.795042 2.419781 1.396126 0.000000
6 C 1.397132 2.420874 2.794434 2.419609 1.396923
7 H 1.085815 2.151612 3.400450 3.878700 3.403768
8 H 2.164861 1.084367 2.145067 3.397783 3.879236
9 H 3.878570 3.401018 2.150003 1.085741 2.162278
10 H 3.404034 3.880833 3.402352 2.152430 1.085799
11 H 2.156732 3.404695 3.880362 3.403541 2.156106
12 N 3.728045 2.451118 1.432454 2.450910 3.728785
13 H 4.301656 3.063234 2.102222 2.929777 4.207555
14 C 4.579919 3.309197 2.453185 3.339676 4.603894
15 N 5.854895 4.524204 3.663288 4.497473 5.835689
16 H 6.153376 4.798610 3.921481 4.753613 6.118996
17 C 6.973068 5.677241 4.892351 5.665571 6.965525
18 C 7.588426 6.287220 5.770325 6.722544 7.954397
19 C 7.856638 6.638762 5.691162 6.200247 7.492488
20 C 8.784788 7.526679 6.968844 7.816353 9.036228
21 H 7.303541 5.997430 5.699355 6.814018 7.988628
22 S 9.248584 8.041562 7.229934 7.800953 9.042958
23 H 7.921885 6.773961 5.667119 5.941307 7.225930
24 H 9.559035 8.319796 7.874960 8.779038 9.963197
25 O 4.527203 3.440929 2.807069 3.554623 4.617190
26 H 4.597183 3.700473 3.775517 4.724762 5.457947
27 O 4.950688 4.263108 4.534067 5.417834 5.976360
28 C 5.239435 4.594839 5.171792 6.228006 6.718996
29 C 6.085338 5.679371 6.382268 7.352903 7.672191
30 C 5.219772 4.397192 5.056596 6.305545 6.904607
31 C 6.801848 6.444366 7.306290 8.368862 8.647750
32 H 6.433800 6.147141 6.765074 7.579254 7.815638
33 C 6.036598 5.346438 6.180350 7.463402 7.971870
34 O 4.830593 3.728097 4.145471 5.472072 6.275345
35 C 6.789602 6.311544 7.231808 8.430534 8.793908
36 H 7.602897 7.370206 8.267379 9.270423 9.457181
37 H 6.385428 5.627972 6.462084 7.807967 8.369285
38 C 5.349661 4.188361 4.608278 6.001866 6.861832
39 C 7.892150 7.493722 8.504189 9.729060 10.038354
40 H 5.032099 4.037331 4.723770 6.111488 6.807972
41 H 5.319903 4.026469 4.157962 5.519511 6.522289
42 H 6.424560 5.278027 5.657692 7.042636 7.937253
43 H 8.787167 8.397331 9.361788 10.560450 10.872531
44 O 8.333860 7.792007 8.751110 10.060257 10.484201
45 C 7.743811 7.603238 8.779922 9.926967 10.033829
46 H 8.367522 7.935046 8.989213 10.281289 10.616872
47 O 7.717248 7.753971 8.960398 9.995900 9.966631
48 O 7.983264 7.842614 9.058466 10.238723 10.344975
6 7 8 9 10
6 C 0.000000
7 H 2.157431 0.000000
8 H 3.409987 2.493425 0.000000
9 H 3.407930 4.964367 4.285522 0.000000
10 H 2.157623 4.303172 4.965006 2.489267 0.000000
11 H 1.085928 2.486438 4.309428 4.306498 2.486157
12 N 4.226298 4.600149 2.657308 2.661996 4.600749
13 H 4.762134 5.153329 3.206019 2.976648 5.012279
14 C 5.110794 5.383443 3.322484 3.386987 5.419711
15 N 6.410838 6.627457 4.384087 4.344003 6.597036
16 H 6.715274 6.926786 4.633509 4.555645 6.871814
17 C 7.536579 7.695432 5.466021 5.455870 7.683336
18 C 8.336014 8.158689 5.854304 6.666450 8.757137
19 C 8.233973 8.657353 6.580681 5.787243 8.062780
20 C 9.471767 9.358317 7.130661 7.674733 9.775318
21 H 8.203333 7.758226 5.399665 6.913798 8.878695
22 S 9.702438 9.964493 7.866358 7.438935 9.623240
23 H 8.121610 8.809512 6.880354 5.361364 7.671600
24 H 10.317027 10.054042 7.838183 8.691859 10.729875
25 O 5.025877 5.266666 3.494794 3.705814 5.404444
26 H 5.404100 4.985247 3.394416 5.189718 6.345299
27 O 5.770902 5.177415 3.929977 5.948954 6.838215
28 C 6.283783 5.217274 3.987171 6.879683 7.662485
29 C 7.095969 5.880664 5.103948 8.051684 8.569923
30 C 6.436525 5.153122 3.531773 6.980831 7.931394
31 C 7.931288 6.418106 5.725235 9.132521 9.589089
32 H 7.284467 6.271202 5.731299 8.237028 8.624697
33 C 7.343900 5.755147 4.379858 8.202368 9.020143
34 O 6.007459 4.994134 2.851983 6.050950 7.313808
35 C 8.053338 6.368388 5.427857 9.212996 9.805120
36 H 8.681958 7.143714 6.697144 10.050316 10.360457
37 H 7.743708 6.090338 4.579260 8.536996 9.443178
38 C 6.587877 5.469464 3.197566 6.555469 7.922470
39 C 9.197620 7.339298 6.561859 10.550546 11.060950
40 H 6.352184 4.982419 2.972492 6.790107 7.888534
41 H 6.440236 5.624683 3.182407 5.948072 7.547435
42 H 7.671887 6.496581 4.283375 7.542012 8.991921
43 H 10.053333 8.248244 7.496598 11.354803 11.874008
44 O 9.698272 7.827312 6.770577 10.844217 11.544168
45 C 9.022042 7.009988 6.742040 10.846237 11.026520
46 H 9.741052 7.765525 6.922554 11.118721 11.674025
47 O 8.897058 6.931078 7.014059 10.942446 10.900849
48 O 9.299409 7.206050 6.940223 11.175538 11.355488
11 12 13 14 15
11 H 0.000000
12 N 5.312169 0.000000
13 H 5.829923 1.010865 0.000000
14 C 6.176146 1.371912 2.068839 0.000000
15 N 7.487865 2.319728 2.488861 1.374159 0.000000
16 H 7.801084 2.490029 2.234549 2.071464 1.010892
17 C 8.589735 3.653607 3.909743 2.445751 1.421824
18 C 9.368276 4.589317 4.879073 3.390823 2.521317
19 C 9.261240 4.534207 4.778221 3.343758 2.455474
20 C 10.484057 5.821629 6.129928 4.549839 3.676905
21 H 9.221359 4.573995 4.854124 3.531814 2.835244
22 S 10.705944 6.104076 6.391527 4.824490 3.945220
23 H 9.128282 4.589523 4.782712 3.559288 2.828950
24 H 11.309928 6.761889 7.082045 5.501723 4.675745
25 O 6.018724 2.291963 3.185585 1.239097 2.286892
26 H 6.262898 3.600569 4.506482 2.799015 3.654696
27 O 6.516547 4.524555 5.444185 3.775022 4.608375
28 C 6.974576 5.161793 5.984869 4.568160 5.292079
29 C 7.635323 6.505904 7.347236 5.930376 6.660950
30 C 7.197310 4.873472 5.525821 4.440512 4.997048
31 C 8.415033 7.416804 8.172516 6.942738 7.591035
32 H 7.752799 6.974163 7.881873 6.333404 7.122016
33 C 8.016024 6.035435 6.583851 5.722155 6.183322
34 O 6.902648 3.703353 4.259337 3.305279 3.764612
35 C 8.599031 7.228877 7.853282 6.870130 7.401368
36 H 9.072631 8.445917 9.223114 7.965564 8.631904
37 H 8.440929 6.215705 6.613415 6.019777 6.344479
38 C 7.498295 3.997089 4.232056 3.869574 4.030230
39 C 9.673313 8.509011 9.051281 8.237052 8.703193
40 H 7.181279 4.371359 4.557268 4.537199 4.868889
41 H 7.422163 3.306785 3.360042 3.268259 3.253531
42 H 8.573330 4.937000 5.116876 4.640736 4.554726
43 H 10.511545 9.339848 9.922103 8.953223 9.379875
44 O 10.249608 8.596596 8.998406 8.374510 8.670527
45 C 9.342325 9.011245 9.553679 8.937655 9.567299
46 H 10.225852 8.933175 9.297172 8.851312 9.212372
47 O 9.106281 9.341707 9.973939 9.259760 10.015346
48 O 9.612772 9.273576 9.704395 9.338431 9.921375
16 17 18 19 20
16 H 0.000000
17 C 2.097122 0.000000
18 C 3.061677 1.434071 0.000000
19 C 3.025074 1.370883 2.337841 0.000000
20 C 4.214797 2.327657 1.364370 2.490355 0.000000
21 H 3.260926 2.220364 1.082922 3.355594 2.167365
22 S 4.493924 2.568982 2.574969 1.730243 1.740114
23 H 3.295544 2.204767 3.382793 1.080728 3.546037
24 H 5.178523 3.377133 2.206780 3.541334 1.080786
25 O 3.182995 2.789569 3.522035 3.507186 4.500657
26 H 4.507238 3.847119 3.896043 4.725278 4.784952
27 O 5.467656 4.671401 4.544574 5.477557 5.279352
28 C 6.025817 5.390752 4.993792 6.371080 5.772859
29 C 7.412419 6.660737 6.153966 7.560541 6.764703
30 C 5.542188 5.241610 4.748044 6.420873 5.707159
31 C 8.243579 7.616311 6.958956 8.613898 7.578475
32 H 7.953778 7.040748 6.610457 7.786159 7.091628
33 C 6.614111 6.412939 5.754346 7.633562 6.652614
34 O 4.217521 4.195853 3.886975 5.468135 5.048539
35 C 7.910775 7.525043 6.801198 8.662301 7.543994
36 H 9.307820 8.606681 7.918615 9.549950 8.444818
37 H 6.619497 6.648560 5.958949 7.940735 6.918693
38 C 4.148835 4.599404 4.243831 5.961898 5.479033
39 C 9.123766 8.839792 8.031077 10.015035 8.745686
40 H 4.909530 5.593145 5.327746 6.950451 6.572913
41 H 3.193775 4.004113 3.887319 5.364955 5.208649
42 H 4.643730 4.858691 4.198779 6.204324 5.296917
43 H 9.856981 9.376917 8.474020 10.483212 9.043379
44 O 8.953483 8.829594 7.953411 10.071382 8.705915
45 C 9.960336 9.878289 9.220807 11.075987 10.036532
46 H 9.442276 9.492279 8.698343 10.768211 9.527051
47 O 10.492820 10.321997 9.737724 11.452174 10.518703
48 O 10.196911 10.338692 9.706769 11.601703 10.605112
21 22 23 24 25
21 H 0.000000
22 S 3.625205 0.000000
23 H 4.356453 2.466394 0.000000
24 H 2.648802 2.463757 4.573588 0.000000
25 O 3.703262 4.757825 3.772674 5.377860 0.000000
26 H 3.699414 5.508793 5.261286 5.367703 1.881265
27 O 4.294931 6.061797 6.042594 5.716132 2.791717
28 C 4.460579 6.850665 7.052933 6.043484 3.825380
29 C 5.616984 7.861342 8.254886 6.878698 5.101013
30 C 3.976653 6.980423 7.167584 5.971242 4.065619
31 C 6.262450 8.849713 9.376657 7.568713 6.255720
32 H 6.221032 8.021086 8.416342 7.205871 5.350548
33 C 4.847321 8.077877 8.435391 6.755814 5.442661
34 O 3.131082 6.244406 6.175560 5.497139 3.238377
35 C 5.946790 8.962727 9.473015 7.527598 6.414370
36 H 7.248687 9.696206 10.310165 8.361983 7.217068
37 H 4.958583 8.417316 8.760230 7.008256 5.952683
38 C 3.336582 6.772590 6.681475 5.893850 4.206802
39 C 7.101833 10.256064 10.860167 8.629554 7.869361
40 H 4.432717 7.838947 7.604471 6.981593 4.883257
41 H 3.122681 6.345244 6.006083 5.768410 3.898973
42 H 3.160567 6.770822 7.037527 5.531523 4.941860
43 H 7.583383 10.563030 11.362517 8.814959 8.494655
44 O 6.937248 10.310197 10.955820 8.558187 8.201073
45 C 8.306421 11.475366 11.843663 10.014081 8.575392
46 H 7.671998 11.109284 11.614836 9.433488 8.728173
47 O 8.901922 11.861403 12.170305 10.523308 8.762863
48 O 8.736065 12.082344 12.362354 10.609371 9.129425
26 27 28 29 30
26 H 0.000000
27 O 0.980912 0.000000
28 C 1.969522 1.363306 0.000000
29 C 3.222433 2.374008 1.396718 0.000000
30 C 2.533974 2.437253 1.411539 2.412894 0.000000
31 C 4.397627 3.660911 2.431712 1.396399 2.790097
32 H 3.539304 2.570744 2.133799 1.086168 3.389738
33 C 3.917665 3.697330 2.433708 2.780120 1.395000
34 O 2.299957 2.734038 2.350445 3.631852 1.375947
35 C 4.688343 4.190852 2.828306 2.426625 2.434457
36 H 5.341799 4.524844 3.409742 2.152094 3.875635
37 H 4.647918 4.591788 3.421374 3.862824 2.161488
38 C 3.665332 4.158822 3.662502 4.812540 2.401184
39 C 6.187444 5.709794 4.347204 3.825389 3.823088
40 H 4.274439 4.677677 4.034059 5.045438 2.724203
41 H 3.874099 4.567799 4.365866 5.633693 3.276088
42 H 4.282701 4.673429 4.032596 5.038124 2.723585
43 H 6.737455 6.159952 4.828696 4.072371 4.520128
44 O 6.692393 6.391117 5.055585 4.849609 4.178984
45 C 6.926390 6.432298 5.117974 4.523016 4.676251
46 H 7.263025 6.982218 5.649099 5.440024 4.744703
47 O 7.050755 6.438189 5.211078 4.384434 5.088830
48 O 7.617996 7.249415 5.948106 5.562369 5.268125
31 32 33 34 35
31 C 0.000000
32 H 2.165916 0.000000
33 C 2.407433 3.866151 0.000000
34 O 4.163264 4.482826 2.455471 0.000000
35 C 1.397153 3.415370 1.402233 3.722919 0.000000
36 H 1.085565 2.493798 3.394068 5.248366 2.152228
37 H 3.379827 4.948854 1.083050 2.744032 2.137396
38 C 5.046818 5.758040 2.843399 1.424907 4.245279
39 C 2.540844 4.704855 2.533506 4.988854 1.519323
40 H 5.102527 6.034088 2.829903 2.090921 4.168284
41 H 6.022097 6.498902 3.908360 2.016331 5.305776
42 H 5.093525 6.023482 2.827822 2.089893 4.162725
43 H 2.710726 4.796594 3.342403 5.752655 2.143127
44 O 3.722009 5.825837 2.792186 5.071573 2.437469
45 C 3.281380 5.295672 3.485379 5.804221 2.557818
46 H 4.287493 6.406857 3.361293 5.582841 3.026571
47 O 3.213584 4.946699 4.117667 6.305548 3.020780
48 O 4.396517 6.409404 4.015365 6.204697 3.439067
36 37 38 39 40
36 H 0.000000
37 H 4.276830 0.000000
38 C 6.112400 2.550644 0.000000
39 C 2.743716 2.700804 5.198280 0.000000
40 H 6.124085 2.351062 1.096316 4.940733 0.000000
41 H 7.100663 3.633409 1.089980 6.288210 1.785442
42 H 6.115047 2.335429 1.096300 4.949790 1.786532
43 H 2.551304 3.616031 6.061718 1.101574 5.920314
44 O 4.088550 2.395106 4.897207 1.419166 4.593220
45 C 3.269286 3.609519 5.989724 1.572292 5.485058
46 H 4.587585 2.873647 5.307846 1.864689 4.809793
47 O 2.914086 4.494545 6.714790 2.429720 6.244119
48 O 4.506021 3.806188 6.113698 2.366545 5.444825
41 42 43 44 45
41 H 0.000000
42 H 1.786655 0.000000
43 H 7.144974 5.724495 0.000000
44 O 5.955818 4.446984 2.073337 0.000000
45 C 7.051157 5.943699 2.167766 2.411231 0.000000
46 H 6.343040 4.962781 2.591952 0.987008 2.126510
47 O 7.753508 6.790126 2.701494 3.565184 1.247115
48 O 7.133996 6.047319 3.072953 2.489415 1.264599
46 47 48
46 H 0.000000
47 O 3.370416 0.000000
48 O 1.732553 2.265184 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.86D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.239452 4.369092 0.020370
2 6 0 0.760128 3.197806 -0.532516
3 6 0 2.139405 2.971933 -0.513517
4 6 0 2.996189 3.922219 0.050905
5 6 0 2.472878 5.094881 0.598789
6 6 0 1.094190 5.319401 0.584564
7 1 0 -0.832887 4.539203 0.008217
8 1 0 0.109329 2.445224 -0.963714
9 1 0 4.066281 3.738569 0.053875
10 1 0 3.141317 5.831030 1.034947
11 1 0 0.687713 6.231350 1.011605
12 7 0 2.680488 1.792667 -1.120547
13 1 0 3.072923 1.879656 -2.048057
14 6 0 2.832976 0.620532 -0.424133
15 7 0 3.442764 -0.398235 -1.115931
16 1 0 3.695225 -0.266159 -2.085839
17 6 0 3.678216 -1.672083 -0.529880
18 6 0 2.751983 -2.765279 -0.589659
19 6 0 4.844463 -1.995803 0.113854
20 6 0 3.231341 -3.890513 0.014966
21 1 0 1.775185 -2.690306 -1.051141
22 16 0 4.825959 -3.636322 0.663485
23 1 0 5.702277 -1.361747 0.287352
24 1 0 2.752415 -4.853120 0.125042
25 8 0 2.441420 0.480052 0.743047
26 1 0 0.712122 -0.025557 1.284383
27 8 0 0.016652 -0.181027 1.958431
28 6 0 -1.201835 -0.469986 1.419547
29 6 0 -2.280123 -0.688271 2.280051
30 6 0 -1.417925 -0.580559 0.029036
31 6 0 -3.547293 -0.999351 1.782617
32 1 0 -2.101752 -0.614216 3.348911
33 6 0 -2.686368 -0.888906 -0.462899
34 8 0 -0.303929 -0.368575 -0.750262
35 6 0 -3.766354 -1.099291 0.406368
36 1 0 -4.371938 -1.156693 2.470843
37 1 0 -2.860228 -0.994903 -1.526635
38 6 0 -0.448076 -0.465399 -2.164549
39 6 0 -5.149041 -1.394696 -0.149738
40 1 0 -1.162878 0.273567 -2.545203
41 1 0 0.539691 -0.263042 -2.578583
42 1 0 -0.774233 -1.468291 -2.464056
43 1 0 -5.630898 -2.152771 0.487915
44 8 0 -5.096917 -1.850822 -1.492594
45 6 0 -6.068905 -0.119826 -0.124044
46 1 0 -5.699639 -1.196577 -1.920233
47 8 0 -6.318119 0.414020 0.975136
48 8 0 -6.457851 0.222540 -1.277611
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1744665 0.0873457
0.0653308
Leave Link 202 at Thu Oct 20 15:25:23 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2795.9118564926 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3899
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.12D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 241
GePol: Fraction of low-weight points (<1% of avg) = 6.18%
GePol: Cavity surface area = 494.858 Ang**2
GePol: Cavity volume = 544.469 Ang**3
Leave Link 301 at Thu Oct 20 15:25:23 2022, MaxMem= 27487764480 cpu:
2.5 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.73D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 521 521 521 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:25:24 2022, MaxMem= 27487764480 cpu:
8.0 elap: 1.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:25:25 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999962 -0.004071 0.002543 -0.007297 Ang= -1.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84777789354
Leave Link 401 at Thu Oct 20 15:25:28 2022, MaxMem= 27487764480 cpu:
28.8 elap: 3.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45606603.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3570.
Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1697 1028.
Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3570.
Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3237 2904.
E= -1732.77148712170
DIIS: error= 3.28D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.77148712170 IErMin= 1 ErrMin= 3.28D-03
ErrMax= 3.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.893 Goal= None Shift= 0.000
GapD= 1.893 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=3.65D-04 MaxDP=1.80D-02 OVMax= 2.42D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 3.65D-04 CP: 9.99D-01
E= -1732.79198930940 Delta-E= -0.020502187699 Rises=F Damp=F
DIIS: error= 4.62D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79198930940 IErMin= 2 ErrMin= 4.62D-04
ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.12D-02
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03
Coeff-Com: -0.691D-01 0.107D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.687D-01 0.107D+01
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=4.90D-05 MaxDP=2.18D-03 DE=-2.05D-02 OVMax= 3.21D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 4.03D-05 CP: 9.99D-01 1.08D+00
E= -1732.79218243354 Delta-E= -0.000193124142 Rises=F Damp=F
DIIS: error= 3.16D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79218243354 IErMin= 3 ErrMin= 3.16D-04
ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-05 BMatP= 1.42D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03
Coeff-Com: -0.397D-01 0.528D+00 0.511D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.396D-01 0.527D+00 0.513D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.24D-05 MaxDP=1.68D-03 DE=-1.93D-04 OVMax= 2.41D-03
Cycle 4 Pass 1 IDiag 1:
RMSU= 1.74D-05 CP: 9.99D-01 1.08D+00 6.57D-01
E= -1732.79224359553 Delta-E= -0.000061161987 Rises=F Damp=F
DIIS: error= 1.15D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79224359553 IErMin= 4 ErrMin= 1.15D-04
ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 9.02D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
Coeff-Com: -0.884D-02 0.103D+00 0.285D+00 0.621D+00
Coeff-En: 0.000D+00 0.000D+00 0.114D+00 0.886D+00
Coeff: -0.883D-02 0.103D+00 0.285D+00 0.621D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=7.55D-06 MaxDP=5.42D-04 DE=-6.12D-05 OVMax= 8.70D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 4.62D-06 CP: 9.99D-01 1.09D+00 7.53D-01 7.41D-01
E= -1732.79225339004 Delta-E= -0.000009794506 Rises=F Damp=F
DIIS: error= 3.99D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79225339004 IErMin= 5 ErrMin= 3.99D-05
ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-07 BMatP= 1.29D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-02 0.130D-01 0.107D+00 0.315D+00 0.566D+00
Coeff: -0.161D-02 0.130D-01 0.107D+00 0.315D+00 0.566D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.40D-06 MaxDP=1.84D-04 DE=-9.79D-06 OVMax= 2.99D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.68D-06 CP: 9.99D-01 1.09D+00 7.59D-01 7.78D-01 6.60D-01
E= -1732.79225406735 Delta-E= -0.000000677314 Rises=F Damp=F
DIIS: error= 2.51D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79225406735 IErMin= 6 ErrMin= 2.51D-05
ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 9.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.443D-03-0.996D-02 0.183D-01 0.917D-01 0.358D+00 0.542D+00
Coeff: 0.443D-03-0.996D-02 0.183D-01 0.917D-01 0.358D+00 0.542D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=9.18D-07 MaxDP=7.93D-05 DE=-6.77D-07 OVMax= 1.47D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 5.04D-07 CP: 9.99D-01 1.09D+00 7.64D-01 7.84D-01 7.12D-01
CP: 5.86D-01
E= -1732.79225423142 Delta-E= -0.000000164070 Rises=F Damp=F
DIIS: error= 8.71D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79225423142 IErMin= 7 ErrMin= 8.71D-06
ErrMax= 8.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.21D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.391D-03-0.700D-02 0.130D-02 0.261D-01 0.160D+00 0.313D+00
Coeff-Com: 0.506D+00
Coeff: 0.391D-03-0.700D-02 0.130D-02 0.261D-01 0.160D+00 0.313D+00
Coeff: 0.506D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.77D-07 MaxDP=2.08D-05 DE=-1.64D-07 OVMax= 4.26D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.89D-07 CP: 9.99D-01 1.09D+00 7.64D-01 7.86D-01 7.24D-01
CP: 6.15D-01 6.29D-01
E= -1732.79225424597 Delta-E= -0.000000014551 Rises=F Damp=F
DIIS: error= 1.65D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79225424597 IErMin= 8 ErrMin= 1.65D-06
ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.85D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.166D-03-0.277D-02-0.115D-02 0.508D-02 0.521D-01 0.115D+00
Coeff-Com: 0.273D+00 0.558D+00
Coeff: 0.166D-03-0.277D-02-0.115D-02 0.508D-02 0.521D-01 0.115D+00
Coeff: 0.273D+00 0.558D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=8.92D-08 MaxDP=5.77D-06 DE=-1.46D-08 OVMax= 1.05D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 6.67D-08 CP: 9.99D-01 1.09D+00 7.64D-01 7.86D-01 7.26D-01
CP: 6.26D-01 6.75D-01 7.41D-01
E= -1732.79225424704 Delta-E= -0.000000001070 Rises=F Damp=F
DIIS: error= 4.19D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79225424704 IErMin= 9 ErrMin= 4.19D-07
ErrMax= 4.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 1.42D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.262D-04-0.338D-03-0.895D-03-0.162D-02 0.227D-02 0.118D-01
Coeff-Com: 0.685D-01 0.308D+00 0.612D+00
Coeff: 0.262D-04-0.338D-03-0.895D-03-0.162D-02 0.227D-02 0.118D-01
Coeff: 0.685D-01 0.308D+00 0.612D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=3.10D-08 MaxDP=1.49D-06 DE=-1.07D-09 OVMax= 3.63D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 1.75D-08 CP: 9.99D-01 1.09D+00 7.64D-01 7.86D-01 7.26D-01
CP: 6.26D-01 6.87D-01 8.02D-01 6.82D-01
E= -1732.79225424723 Delta-E= -0.000000000187 Rises=F Damp=F
DIIS: error= 1.08D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79225424723 IErMin=10 ErrMin= 1.08D-07
ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.90D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.923D-06 0.408D-04-0.389D-03-0.127D-02-0.286D-02-0.255D-02
Coeff-Com: 0.157D-01 0.121D+00 0.319D+00 0.551D+00
Coeff: 0.923D-06 0.408D-04-0.389D-03-0.127D-02-0.286D-02-0.255D-02
Coeff: 0.157D-01 0.121D+00 0.319D+00 0.551D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=9.06D-09 MaxDP=5.99D-07 DE=-1.87D-10 OVMax= 8.16D-07

Error on total polarization charges = 0.01266

SCF Done: E(RB3LYP) = -1732.79225425 A.U. after 10 cycles
NFock= 10 Conv=0.91D-08 -V/T= 2.0079
KE= 1.719279874978D+03 PE=-9.675661391056D+03 EE= 3.427677405338D+03
Leave Link 502 at Thu Oct 20 15:27:27 2022, MaxMem= 27487764480 cpu:
854.4 elap: 118.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 285
Leave Link 701 at Thu Oct 20 15:27:34 2022, MaxMem= 27487764480 cpu:
46.0 elap: 7.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:27:35 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:28:06 2022, MaxMem= 27487764480 cpu:
225.9 elap: 31.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.21520177D+01 6.89398107D-01-2.85049835D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000053269 0.000229836 0.000068764
2 6 -0.000526593 0.000981747 0.000832964
3 6 0.001072722 -0.001311953 -0.000655153
4 6 0.000163075 -0.000373633 -0.000107147
5 6 -0.000126205 -0.000012202 -0.000107818
6 6 -0.000034545 -0.000010431 -0.000084344
7 1 0.000068871 -0.000026035 0.000004397
8 1 -0.000021288 0.000044696 -0.000335705
9 1 -0.000013952 0.000073098 -0.000025059
10 1 -0.000026311 0.000026003 0.000004616
11 1 -0.000042814 -0.000025534 -0.000067829
12 7 -0.001556423 0.000874632 0.000876120
13 1 -0.000143690 -0.000526957 0.000827998
14 6 -0.000573782 0.003192631 -0.002296834
15 7 0.001024102 -0.000565507 0.000163895
16 1 -0.000041611 -0.000344824 0.000458345
17 6 -0.000570189 -0.001200046 -0.000263217
18 6 0.000438733 0.000856158 0.000424289
19 6 0.000029625 -0.000214747 -0.000322314
20 6 -0.000142828 0.000026646 -0.000142476
21 1 0.000128166 0.000026266 -0.000221474
22 16 -0.000051770 0.000142252 -0.000040339
23 1 -0.000019753 0.000028068 -0.000009202
24 1 -0.000069732 -0.000041731 0.000034730
25 8 0.000958717 0.000162126 0.000983246
26 1 0.000374913 0.000003461 -0.002144140
27 8 0.000072493 -0.000078578 0.000666896
28 6 -0.000634241 -0.000395199 0.000370992
29 6 0.000052880 -0.001068257 0.000758503
30 6 -0.000061246 -0.000314456 0.000313983
31 6 -0.000013914 0.000370812 0.000007453
32 1 0.000131239 0.000125417 0.000037588
33 6 -0.000220954 -0.000517523 -0.000056573
34 8 0.000244039 -0.000139816 0.000299200
35 6 -0.000065947 0.000274800 -0.000522064
36 1 0.000145838 -0.000227237 -0.000020822
37 1 0.000335602 0.000413545 0.000163893
38 6 -0.000020001 0.000413993 0.000164348
39 6 -0.001026434 -0.002509756 -0.001535700
40 1 -0.000134173 -0.000051016 -0.000044177
41 1 -0.000067131 -0.000062951 -0.000143343
42 1 0.000074041 -0.000238858 -0.000082936
43 1 0.000126075 0.000659512 0.000602535
44 8 -0.006692402 0.000948458 0.001803230
45 6 -0.001187364 -0.000990494 0.003389355
46 1 0.003360638 -0.001086378 0.001113271
47 8 0.000424298 0.001714319 0.000783045
48 8 0.004912491 0.000745639 -0.005924990
-------------------------------------------------------------------
Cartesian Forces: Max 0.006692402 RMS 0.001158790
Leave Link 716 at Thu Oct 20 15:28:06 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:28:14 2022, MaxMem= 27487764480 cpu:
51.3 elap: 7.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.372615 1.664457 -0.683118
2 6 0 3.081088 1.236875 -0.995731
3 6 0 2.533935 0.133383 -0.334787
4 6 0 3.283434 -0.547688 0.629590
5 6 0 4.576753 -0.120760 0.936057
6 6 0 5.122501 0.985689 0.280595
7 1 0 4.793194 2.524924 -1.194747
8 1 0 2.481887 1.759165 -1.733738
9 1 0 2.849977 -1.407778 1.130661
10 1 0 5.156382 -0.652133 1.684805
11 1 0 6.128374 1.317402 0.519965
12 7 0 1.226788 -0.334357 -0.687777
13 1 0 1.165976 -1.138218 -1.297851
14 6 0 0.093081 0.147143 -0.084677
15 7 0 -1.073026 -0.470379 -0.467038
16 1 0 -1.052146 -1.184980 -1.181762
17 6 0 -2.335836 -0.095854 0.067871
18 6 0 -3.182772 0.907005 -0.509759
19 6 0 -2.893993 -0.698648 1.165212
20 6 0 -4.360012 1.049123 0.165057
21 1 0 -2.901238 1.493462 -1.375858
22 16 0 -4.457039 -0.044171 1.515507
23 1 0 -2.471986 -1.485316 1.774342
24 1 0 -5.177555 1.725775 -0.039594
25 8 0 0.111150 1.070414 0.741594
26 1 0 0.075081 2.726271 -0.136181
27 8 0 0.104827 3.706788 -0.147773
28 6 0 0.090109 4.232707 -1.405747
29 6 0 0.130557 5.620375 -1.550963
30 6 0 0.015053 3.436305 -2.569322
31 6 0 0.102054 6.212850 -2.815254
32 1 0 0.177200 6.226522 -0.650729
33 6 0 -0.008876 4.031997 -3.829667
34 8 0 -0.031059 2.080304 -2.342332
35 6 0 0.034074 5.426744 -3.968360
36 1 0 0.141174 7.294019 -2.903468
37 1 0 -0.084935 3.432524 -4.728585
38 6 0 -0.103220 1.215757 -3.472363
39 6 0 0.043419 6.055828 -5.351171
40 1 0 0.772947 1.330621 -4.120992
41 1 0 -0.127290 0.203881 -3.068455
42 1 0 -1.011137 1.399635 -4.058426
43 1 0 -0.574956 6.967046 -5.325213
44 8 0 -0.441157 5.169128 -6.346772
45 6 0 1.493281 6.507905 -5.768478
46 1 0 0.355781 5.126518 -6.929981
47 8 0 2.071478 7.360058 -5.067441
48 8 0 1.908512 5.939979 -6.820942
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395920 0.000000
3 C 2.417905 1.397826 0.000000
4 C 2.793403 2.422246 1.398438 0.000000
5 C 2.418760 2.794994 2.419243 1.396017 0.000000
6 C 1.397067 2.420634 2.793884 2.419754 1.397033
7 H 1.085842 2.151739 3.400477 3.879242 3.403941
8 H 2.165092 1.084658 2.145446 3.398436 3.879483
9 H 3.879026 3.401344 2.150022 1.085685 2.162415
10 H 3.404106 3.880782 3.401913 2.152283 1.085795
11 H 2.156513 3.404375 3.879754 3.403566 2.156147
12 N 3.727130 2.449905 1.432486 2.451684 3.728904
13 H 4.302954 3.065942 2.101374 2.923590 4.202257
14 C 4.579823 3.308432 2.453673 3.342352 4.606189
15 N 5.853137 4.522267 3.659534 4.493029 5.831887
16 H 6.147842 4.794123 3.913493 4.741771 6.107555
17 C 6.976101 5.678951 4.891764 5.665322 6.966940
18 C 7.595239 6.291337 5.771468 6.725032 7.959705
19 C 7.861563 6.642102 5.692510 6.202442 7.496566
20 C 8.795272 7.533436 6.972441 7.822267 9.045929
21 H 7.308766 5.999880 5.698662 6.814563 7.991934
22 S 9.258301 8.048028 7.233867 7.807259 9.052680
23 H 7.925197 6.776450 5.668144 5.942598 7.228379
24 H 9.572023 8.328170 7.879716 8.786625 9.975375
25 O 4.532413 3.444784 2.811851 3.562890 4.625832
26 H 4.460424 3.463121 3.578893 4.647444 5.433261
27 O 4.761483 3.959499 4.324900 5.367345 5.985226
28 C 5.045588 4.253126 4.891186 6.098532 6.675829
29 C 5.864938 5.313096 6.112478 7.262261 7.675582
30 C 5.068092 4.088307 4.716694 6.065274 6.763837
31 C 6.593298 6.078292 7.001906 8.227576 8.614516
32 H 6.197982 5.783439 6.540669 7.561601 7.884284
33 C 5.890965 5.039025 5.820590 7.190117 7.809322
34 O 4.724220 3.494304 3.794724 5.169576 6.068315
35 C 6.615932 5.972924 6.889980 8.209343 8.687004
36 H 7.384241 6.997968 7.974844 9.156891 9.454907
37 H 6.273883 5.364585 6.086729 7.476499 8.151401
38 C 5.292855 4.034101 4.239163 5.604032 6.566779
39 C 7.734131 7.170745 8.151204 9.480169 9.911134
40 H 4.988791 3.886330 4.343940 5.691978 6.492241
41 H 5.298325 3.956886 3.815760 5.086592 6.186236
42 H 6.359844 5.113990 5.294943 6.649278 7.647285
43 H 8.610746 8.058904 9.014904 10.335283 10.769429
44 O 8.217791 7.516812 8.387721 9.758288 10.305432
45 C 7.590154 7.285877 8.440527 9.691301 9.919566
46 H 8.194151 7.600785 8.554083 9.895194 10.354954
47 O 7.547012 7.422365 8.650821 9.821275 9.913679
48 O 7.875581 7.578074 8.727996 9.974500 10.199171
6 7 8 9 10
6 C 0.000000
7 H 2.157387 0.000000
8 H 3.410079 2.493800 0.000000
9 H 3.408175 4.964852 4.286000 0.000000
10 H 2.157641 4.303186 4.965251 2.489494 0.000000
11 H 1.085870 2.486172 4.309432 4.306674 2.486099
12 N 4.225735 4.599103 2.655587 2.663398 4.601286
13 H 4.759890 5.156156 3.211923 2.967522 5.005582
14 C 5.111912 5.383044 3.320303 3.390471 5.422815
15 N 6.408092 6.626759 4.383241 4.338353 6.593101
16 H 6.706456 6.923262 4.632716 4.541311 6.859079
17 C 7.539348 7.699724 5.467847 5.453744 7.684872
18 C 8.343165 8.167184 5.857701 6.666577 8.762905
19 C 8.239157 8.663351 6.583680 5.787681 8.067259
20 C 9.483429 9.370605 7.135907 7.678066 9.785993
21 H 8.208656 7.765371 5.401547 6.912039 8.882368
22 S 9.713557 9.975596 7.871360 7.443118 9.634113
23 H 8.124862 8.813646 6.882888 5.361309 7.674256
24 H 10.331572 10.069203 7.844635 8.696546 10.743288
25 O 5.033223 5.271294 3.496003 3.714025 5.413980
26 H 5.355350 4.839596 3.046342 5.137635 6.367827
27 O 5.724065 4.947094 3.458169 5.943822 6.919302
28 C 6.221884 5.007999 3.456384 6.772393 7.686371
29 C 7.053681 5.607931 4.524500 7.998830 8.664495
30 C 6.341416 5.054770 3.097784 6.722485 7.825994
31 C 7.881141 6.183336 5.164164 9.010843 9.639749
32 H 7.265651 5.941816 5.142155 8.282488 8.806978
33 C 7.246052 5.681016 3.970212 7.897407 8.889902
34 O 5.885329 4.978760 2.605458 5.703398 7.112917
35 C 7.979265 6.225971 4.943325 8.979978 9.754438
36 H 8.645629 6.877884 6.122239 9.966598 10.456859
37 H 7.628648 6.091625 4.284602 8.146962 9.235118
38 C 6.437840 5.556646 3.162418 6.065652 7.599264
39 C 9.122508 7.232116 6.123173 10.276006 10.983810
40 H 6.197706 5.113869 2.967004 6.276364 7.540100
41 H 6.275958 5.754058 3.317858 5.393897 7.158451
42 H 7.524624 6.569413 4.211253 7.050985 8.673681
43 H 9.983122 8.100014 7.026023 11.115131 11.833870
44 O 9.611318 7.805998 6.438332 10.488053 11.389721
45 C 8.958649 6.904534 6.309279 10.587576 10.965213
46 H 9.584387 7.704014 6.546780 10.672018 11.430359
47 O 8.862438 6.766389 6.530851 10.765569 10.922668
48 O 9.236154 7.185963 6.609660 10.867560 11.240655
11 12 13 14 15
11 H 0.000000
12 N 5.311543 0.000000
13 H 5.827514 1.010980 0.000000
14 C 6.177367 1.371445 2.067619 0.000000
15 N 7.485352 2.314384 2.479796 1.373805 0.000000
16 H 7.792154 2.482161 2.221650 2.071157 1.010901
17 C 8.593284 3.649682 3.900565 2.445804 1.421649
18 C 9.376897 4.584418 4.869870 3.389587 2.519928
19 C 9.267357 4.532892 4.768988 3.346669 2.456067
20 C 10.497818 5.818391 6.120548 4.550382 3.675964
21 H 9.228165 4.566724 4.845003 3.527842 2.832840
22 S 10.718953 6.102831 6.382023 4.827088 3.945083
23 H 9.132080 4.589953 4.774266 3.563768 2.830366
24 H 11.327131 6.758690 7.072910 5.502156 4.674715
25 O 6.026367 2.293715 3.185914 1.239145 2.288473
26 H 6.249624 3.316343 4.180168 2.579706 3.412652
27 O 6.514458 4.228622 5.091443 3.560224 4.351780
28 C 6.976247 4.760839 5.478683 4.293841 4.934884
29 C 7.666690 6.116015 6.842129 5.666363 6.302443
30 C 7.169807 4.384792 4.885440 4.122880 4.567898
31 C 8.450186 6.975464 7.581072 6.651988 7.180563
32 H 7.802977 6.644406 7.458943 6.106254 6.815078
33 C 7.997135 5.519364 5.875499 5.396985 5.719360
34 O 6.834718 3.185956 3.589250 2.974816 3.332927
35 C 8.612332 6.736102 7.177155 6.554439 6.947013
36 H 9.126139 8.017479 8.644701 7.682821 8.227779
37 H 8.403941 5.677864 5.850334 5.691336 5.862573
38 C 7.401471 3.453360 3.446819 3.557653 3.579883
39 C 9.692760 7.998878 8.333296 7.915237 8.227550
40 H 7.086555 3.842537 3.770911 4.260832 4.472427
41 H 7.297261 2.791210 2.570759 2.992443 2.848931
42 H 8.481807 4.401853 4.336046 4.310304 4.049549
43 H 10.536566 8.835303 9.216604 8.626736 8.897485
44 O 10.254102 8.068123 8.237542 8.044848 8.171571
45 C 9.379229 8.526493 8.863229 8.644389 9.131683
46 H 10.165328 8.339360 8.463110 8.468848 8.668124
47 O 9.175577 8.893760 9.340794 8.987110 9.610794
48 O 9.646988 8.800440 9.008705 9.068077 9.505491
16 17 18 19 20
16 H 0.000000
17 C 2.096578 0.000000
18 C 3.060646 1.434114 0.000000
19 C 3.022781 1.370787 2.338170 0.000000
20 C 4.212732 2.327597 1.364357 2.490828 0.000000
21 H 3.260500 2.220350 1.083199 3.355954 2.167920
22 S 4.491102 2.568622 2.574916 1.730364 1.740235
23 H 3.293129 2.204810 3.383124 1.080729 3.546522
24 H 5.176489 3.377165 2.206944 3.541756 1.080794
25 O 3.184236 2.793175 3.527394 3.512822 4.508230
26 H 4.202591 3.717331 3.750053 4.715834 4.751171
27 O 5.131969 4.523651 4.333373 5.488598 5.205366
28 C 5.541321 5.176214 4.751298 6.311335 5.692645
29 C 6.917221 6.432650 5.854750 7.513690 6.633722
30 C 4.941711 4.995760 4.567849 6.285469 5.684775
31 C 7.663443 7.352242 6.652622 8.519930 7.446903
32 H 7.531510 6.841357 6.293373 7.790240 6.932334
33 C 5.942782 6.135528 5.555266 7.460007 6.617231
34 O 3.612702 3.982052 3.829915 5.312422 5.107854
35 C 7.256713 7.239248 6.537435 8.511613 7.453636
36 H 8.733940 8.341142 7.587648 9.468322 8.287053
37 H 5.902270 6.365689 5.811483 7.726204 6.921316
38 C 3.451210 4.386133 4.284390 5.741120 5.601685
39 C 8.426952 8.536396 7.769038 9.834356 8.653674
40 H 4.277650 5.407952 5.372911 6.745987 6.693036
41 H 2.518710 3.847604 4.046885 5.137425 5.393141
42 H 3.867442 4.584500 4.189478 5.935851 5.401448
43 H 9.157042 9.059283 8.167827 10.308560 8.915803
44 O 8.211292 8.512196 7.729997 9.842616 8.644986
45 C 9.311156 9.609096 8.993869 10.920560 9.963241
46 H 8.652126 9.137172 8.458422 10.489315 9.444757
47 O 9.893088 10.069085 9.487966 11.333340 10.419741
48 O 9.556719 10.094628 9.543743 11.441768 10.583905
21 22 23 24 25
21 H 0.000000
22 S 3.625578 0.000000
23 H 4.356734 2.466643 0.000000
24 H 2.649753 2.463775 4.574010 0.000000
25 O 3.706353 4.765458 3.777687 5.386107 0.000000
26 H 3.451825 5.562691 5.279689 5.347944 1.874474
27 O 3.929813 6.135699 6.106753 5.642665 2.782351
28 C 4.056169 6.892166 7.026598 5.991608 3.822513
29 C 5.123851 7.907992 8.265695 6.754864 5.094932
30 C 3.701858 6.985638 7.019625 6.024003 4.070483
31 C 5.776180 8.870802 9.324797 7.464074 6.252671
32 H 5.692491 8.092610 8.507150 7.021653 5.341195
33 C 4.564110 8.060532 8.240908 6.811649 5.448101
34 O 3.084863 6.243846 5.968147 5.649311 3.248184
35 C 5.550480 8.953982 9.329284 7.502896 6.416168
36 H 6.725796 9.722136 10.285292 8.215595 7.212533
37 H 4.788769 8.378030 8.495365 7.129826 5.961616
38 C 3.507329 6.739585 6.358834 6.147593 4.221909
39 C 6.729732 10.228165 10.675628 8.615148 7.872783
40 H 4.589326 7.811077 7.294797 7.226509 4.914308
41 H 3.496097 6.310385 5.639474 6.082380 3.914614
42 H 3.282904 6.710257 6.669198 5.797967 4.940456
43 H 7.139266 10.536754 11.200216 8.751721 8.488059
44 O 6.653759 10.252864 10.693848 8.606430 8.206669
45 C 7.984457 11.462654 11.683709 10.009442 8.594046
46 H 7.392940 11.010246 11.290609 9.468912 8.681295
47 O 8.530688 11.865047 12.070364 10.467706 8.783358
48 O 8.517873 12.075871 12.173852 10.675137 9.172520
26 27 28 29 30
26 H 0.000000
27 O 0.981036 0.000000
28 C 1.970120 1.363564 0.000000
29 C 3.221881 2.373061 1.395831 0.000000
30 C 2.535335 2.438262 1.412018 2.412583 0.000000
31 C 4.397089 3.660029 2.430601 1.396522 2.788773
32 H 3.539342 2.570460 2.133760 1.086283 3.390073
33 C 3.918393 3.697977 2.434229 2.781165 1.394235
34 O 2.301226 2.734960 2.350471 3.631045 1.375642
35 C 4.688265 4.190483 2.827693 2.427058 2.433005
36 H 5.341027 4.523650 3.408432 2.151853 3.874212
37 H 4.649148 4.592937 3.422307 3.863989 2.161580
38 C 3.666546 4.159497 3.662003 4.811142 2.400064
39 C 6.187331 5.709388 4.346529 3.826067 3.821176
40 H 4.279437 4.677502 4.032484 5.041796 2.723232
41 H 3.873195 4.566686 4.363863 5.630957 3.273830
42 H 4.280636 4.675633 4.034321 5.040385 2.723697
43 H 6.732962 6.156077 4.825053 4.068936 4.517652
44 O 6.693690 6.392506 5.056961 4.850800 4.180901
45 C 6.930715 6.431671 5.116526 4.520195 4.674878
46 H 7.210804 6.933755 5.602378 5.406335 4.689165
47 O 7.055133 6.435623 5.207125 4.377133 5.085796
48 O 7.640381 7.264407 5.962022 5.570993 5.284869
31 32 33 34 35
31 C 0.000000
32 H 2.165872 0.000000
33 C 2.407791 3.867326 0.000000
34 O 4.161648 4.482858 2.453928 0.000000
35 C 1.397225 3.415670 1.402283 3.721139 0.000000
36 H 1.085467 2.493127 3.394281 5.246653 2.152250
37 H 3.380238 4.950156 1.083146 2.743284 2.137526
38 C 5.044290 5.757431 2.840382 1.424647 4.242319
39 C 2.541450 4.705442 2.532508 4.986326 1.519210
40 H 5.098158 6.030546 2.827287 2.090953 4.165027
41 H 6.018673 6.496947 3.904861 2.014318 5.302280
42 H 5.094282 6.026888 2.825984 2.090178 4.161512
43 H 2.706852 4.792172 3.342397 5.750970 2.141144
44 O 3.722372 5.826264 2.795666 5.073909 2.439068
45 C 3.277820 5.291748 3.485051 5.802219 2.557072
46 H 4.263270 6.377374 3.308005 5.520470 2.994133
47 O 3.204226 4.937665 4.115330 6.302594 3.016073
48 O 4.402646 6.414911 4.032927 6.222297 3.451689
36 37 38 39 40
36 H 0.000000
37 H 4.277069 0.000000
38 C 6.109716 2.548035 0.000000
39 C 2.744799 2.699223 5.194006 0.000000
40 H 6.119119 2.350134 1.096167 4.936914 0.000000
41 H 7.097137 3.630698 1.089778 6.283726 1.785443
42 H 6.116005 2.332295 1.096172 4.946049 1.786514
43 H 2.546488 3.617862 6.060768 1.101536 5.919145
44 O 4.087861 2.400253 4.899547 1.418546 4.600248
45 C 3.264115 3.609724 5.985631 1.574998 5.480635
46 H 4.577873 2.812470 5.240215 1.858448 4.740599
47 O 2.900554 4.493379 6.710142 2.427867 6.239876
48 O 4.505942 3.826110 6.130115 2.377440 5.461265
41 42 43 44 45
41 H 0.000000
42 H 1.786353 0.000000
43 H 7.143793 5.726349 0.000000
44 O 5.958151 4.446401 2.072195 0.000000
45 C 7.046779 5.940607 2.164462 2.422560 0.000000
46 H 6.275118 4.899383 2.613254 0.988463 2.133360
47 O 7.748639 6.785813 2.687845 3.570741 1.245764
48 O 7.150418 6.063874 3.075660 2.517935 1.265954
46 47 48
46 H 0.000000
47 O 3.376591 0.000000
48 O 1.756298 2.262288 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 4.87D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.035796 4.332807 0.344086
2 6 0 0.470666 3.130895 -0.217065
3 6 0 1.826129 2.947105 -0.504914
4 6 0 2.742864 3.969813 -0.241677
5 6 0 2.303892 5.172613 0.314596
6 6 0 0.950379 5.355286 0.608423
7 1 0 -1.017039 4.470869 0.571090
8 1 0 -0.224817 2.323320 -0.418584
9 1 0 3.791852 3.817580 -0.476543
10 1 0 3.018065 5.965004 0.517139
11 1 0 0.609875 6.290991 1.041580
12 7 0 2.266382 1.732361 -1.123452
13 1 0 2.438714 1.749743 -2.119485
14 6 0 2.632643 0.632596 -0.390491
15 7 0 3.120435 -0.418672 -1.128214
16 1 0 3.139152 -0.358528 -2.137150
17 6 0 3.550485 -1.630629 -0.522158
18 6 0 2.691880 -2.754877 -0.286471
19 6 0 4.849094 -1.863340 -0.149981
20 6 0 3.354402 -3.811979 0.265859
21 1 0 1.631961 -2.748245 -0.509734
22 16 0 5.040931 -3.454335 0.502776
23 1 0 5.690790 -1.190035 -0.228632
24 1 0 2.963573 -4.778089 0.552215
25 8 0 2.531919 0.582783 0.843548
26 1 0 0.801940 0.051050 1.331489
27 8 0 0.101520 -0.133515 1.993137
28 6 0 -1.097562 -0.461748 1.432983
29 6 0 -2.173958 -0.745090 2.275262
30 6 0 -1.294347 -0.547994 0.037407
31 6 0 -3.420049 -1.101959 1.755478
32 1 0 -2.011674 -0.687212 3.347793
33 6 0 -2.541281 -0.900520 -0.477154
34 8 0 -0.184234 -0.263889 -0.723727
35 6 0 -3.618955 -1.181937 0.374798
36 1 0 -4.244164 -1.311414 2.430164
37 1 0 -2.699520 -0.987965 -1.545106
38 6 0 -0.311915 -0.327305 -2.141223
39 6 0 -4.979426 -1.529142 -0.205344
40 1 0 -1.056346 0.388531 -2.508623
41 1 0 0.669520 -0.067927 -2.537612
42 1 0 -0.587901 -1.335096 -2.472559
43 1 0 -5.433917 -2.317158 0.415824
44 8 0 -4.892509 -1.963646 -1.552906
45 6 0 -5.958466 -0.296418 -0.155450
46 1 0 -5.462401 -1.279752 -1.982524
47 8 0 -6.241870 0.188733 0.956413
48 8 0 -6.371565 0.058136 -1.298376
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1771146 0.0908934
0.0675481
Leave Link 202 at Thu Oct 20 15:28:14 2022, MaxMem= 27487764480 cpu:
0.1 elap: 0.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2828.8422549851 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3813
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.12D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 247
GePol: Fraction of low-weight points (<1% of avg) = 6.48%
GePol: Cavity surface area = 483.400 Ang**2
GePol: Cavity volume = 539.380 Ang**3
Leave Link 301 at Thu Oct 20 15:28:15 2022, MaxMem= 27487764480 cpu:
2.4 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.68D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 522 522 522 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:28:18 2022, MaxMem= 27487764480 cpu:
19.5 elap: 3.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:28:19 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Lowest energy guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999708 -0.004072 -0.001308 -0.023783 Ang= -2.77 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999857 0.000358 -0.003841 -0.016448 Ang= 1.94 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 4.78D-01
Max alpha theta= 2.406 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 15:28:23 2022, MaxMem= 27487764480 cpu:
30.7 elap: 4.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 43616907.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 405.
Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2856 149.
Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3008.
Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1251.
E= -1732.59024124622
DIIS: error= 1.12D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.59024124622 IErMin= 1 ErrMin= 1.12D-02
ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-02 BMatP= 9.53D-02
IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 88.141 Goal= None Shift= 0.000
GapD= 88.141 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.00D-03 MaxDP=5.54D-02 OVMax= 9.02D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 9.99D-04 CP: 9.96D-01
E= -1732.78783109087 Delta-E= -0.197589844652 Rises=F Damp=F
DIIS: error= 1.61D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.78783109087 IErMin= 2 ErrMin= 1.61D-03
ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 9.53D-02
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02
Coeff-Com: -0.640D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.629D-01 0.106D+01
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.94D-04 MaxDP=1.70D-02 DE=-1.98D-01 OVMax= 2.06D-02

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.74D-04 CP: 9.95D-01 1.09D+00
E= -1732.78873902514 Delta-E= -0.000907934274 Rises=F Damp=F
DIIS: error= 2.72D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.78873902514 IErMin= 2 ErrMin= 1.61D-03
ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 1.89D-03
IDIUse=3 WtCom= 1.61D-01 WtEn= 8.39D-01
Coeff-Com: -0.524D-01 0.645D+00 0.407D+00
Coeff-En: 0.000D+00 0.355D+00 0.645D+00
Coeff: -0.842D-02 0.402D+00 0.607D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.72D-04 MaxDP=2.11D-02 DE=-9.08D-04 OVMax= 2.37D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 8.87D-05 CP: 9.96D-01 1.10D+00 1.64D-01
E= -1732.78965792525 Delta-E= -0.000918900113 Rises=F Damp=F
DIIS: error= 2.16D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.78965792525 IErMin= 2 ErrMin= 1.61D-03
ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 1.89D-03
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02
Coeff-Com: -0.132D-01 0.127D+00 0.427D+00 0.459D+00
Coeff-En: 0.000D+00 0.000D+00 0.406D+00 0.594D+00
Coeff: -0.129D-01 0.125D+00 0.426D+00 0.462D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=7.93D-05 MaxDP=9.41D-03 DE=-9.19D-04 OVMax= 1.22D-02

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.74D-05 CP: 9.96D-01 1.10D+00 5.46D-01 5.57D-01
E= -1732.79111381725 Delta-E= -0.001455891996 Rises=F Damp=F
DIIS: error= 1.53D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79111381725 IErMin= 5 ErrMin= 1.53D-04
ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.89D-03
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
Coeff-Com: -0.219D-02 0.726D-02 0.187D+00 0.244D+00 0.564D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.218D-02 0.725D-02 0.186D+00 0.244D+00 0.565D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=8.49D-06 MaxDP=8.81D-04 DE=-1.46D-03 OVMax= 1.00D-03

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.50D-06 CP: 9.96D-01 1.10D+00 5.43D-01 5.95D-01 6.86D-01
E= -1732.79112687366 Delta-E= -0.000013056413 Rises=F Damp=F
DIIS: error= 2.68D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79112687366 IErMin= 6 ErrMin= 2.68D-05
ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 1.67D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.704D-03-0.149D-01 0.295D-01 0.530D-01 0.277D+00 0.655D+00
Coeff: 0.704D-03-0.149D-01 0.295D-01 0.530D-01 0.277D+00 0.655D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.87D-06 MaxDP=1.42D-04 DE=-1.31D-05 OVMax= 2.69D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.61D-06 CP: 9.96D-01 1.10D+00 5.47D-01 6.01D-01 7.29D-01
CP: 6.22D-01
E= -1732.79112807296 Delta-E= -0.000001199299 Rises=F Damp=F
DIIS: error= 1.50D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79112807296 IErMin= 7 ErrMin= 1.50D-05
ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 1.52D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.535D-03-0.927D-02 0.675D-02 0.175D-01 0.133D+00 0.393D+00
Coeff-Com: 0.458D+00
Coeff: 0.535D-03-0.927D-02 0.675D-02 0.175D-01 0.133D+00 0.393D+00
Coeff: 0.458D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=9.21D-07 MaxDP=6.31D-05 DE=-1.20D-06 OVMax= 1.20D-04

Cycle 8 Pass 1 IDiag 1:

RMSU= 5.98D-07 CP: 9.96D-01 1.10D+00 5.47D-01 6.02D-01 7.28D-01
CP: 6.74D-01 6.07D-01
E= -1732.79112826105 Delta-E= -0.000000188087 Rises=F Damp=F
DIIS: error= 4.71D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79112826105 IErMin= 8 ErrMin= 4.71D-06
ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 2.27D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.196D-03-0.304D-02 0.638D-04 0.296D-02 0.378D-01 0.130D+00
Coeff-Com: 0.236D+00 0.595D+00
Coeff: 0.196D-03-0.304D-02 0.638D-04 0.296D-02 0.378D-01 0.130D+00
Coeff: 0.236D+00 0.595D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.63D-07 MaxDP=2.23D-05 DE=-1.88D-07 OVMax= 4.33D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 2.03D-07 CP: 9.96D-01 1.10D+00 5.47D-01 6.02D-01 7.31D-01
CP: 6.80D-01 6.56D-01 7.89D-01
E= -1732.79112827003 Delta-E= -0.000000008984 Rises=F Damp=F
DIIS: error= 2.16D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79112827003 IErMin= 9 ErrMin= 2.16D-06
ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 1.30D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.455D-04-0.560D-03-0.938D-03-0.654D-03 0.480D-02 0.259D-01
Coeff-Com: 0.819D-01 0.366D+00 0.524D+00
Coeff: 0.455D-04-0.560D-03-0.938D-03-0.654D-03 0.480D-02 0.259D-01
Coeff: 0.819D-01 0.366D+00 0.524D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.06D-07 MaxDP=8.19D-06 DE=-8.98D-09 OVMax= 1.52D-05

Cycle 10 Pass 1 IDiag 1:

RMSU= 6.76D-08 CP: 9.96D-01 1.10D+00 5.47D-01 6.02D-01 7.32D-01
CP: 6.80D-01 6.66D-01 8.38D-01 6.38D-01
E= -1732.79112827206 Delta-E= -0.000000002031 Rises=F Damp=F
DIIS: error= 4.78D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79112827206 IErMin=10 ErrMin= 4.78D-07
ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 2.79D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.537D-06 0.893D-04-0.542D-03-0.768D-03-0.223D-02-0.250D-02
Coeff-Com: 0.150D-01 0.127D+00 0.289D+00 0.575D+00
Coeff: -0.537D-06 0.893D-04-0.542D-03-0.768D-03-0.223D-02-0.250D-02
Coeff: 0.150D-01 0.127D+00 0.289D+00 0.575D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=3.44D-08 MaxDP=1.81D-06 DE=-2.03D-09 OVMax= 3.69D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 2.00D-08 CP: 9.96D-01 1.10D+00 5.47D-01 6.02D-01 7.31D-01
CP: 6.81D-01 6.68D-01 8.49D-01 6.84D-01 6.51D-01
E= -1732.79112827230 Delta-E= -0.000000000241 Rises=F Damp=F
DIIS: error= 1.46D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.79112827230 IErMin=11 ErrMin= 1.46D-07
ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 2.44D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.296D-05 0.792D-04-0.211D-03-0.345D-03-0.144D-02-0.297D-02
Coeff-Com: 0.214D-02 0.391D-01 0.110D+00 0.296D+00 0.558D+00
Coeff: -0.296D-05 0.792D-04-0.211D-03-0.345D-03-0.144D-02-0.297D-02
Coeff: 0.214D-02 0.391D-01 0.110D+00 0.296D+00 0.558D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.03D-08 MaxDP=6.27D-07 DE=-2.41D-10 OVMax= 1.50D-06

Cycle 12 Pass 1 IDiag 1:

RMSU= 6.78D-09 CP: 9.96D-01 1.10D+00 5.47D-01 6.02D-01 7.31D-01
CP: 6.81D-01 6.69D-01 8.52D-01 6.89D-01 6.87D-01
CP: 6.81D-01
E= -1732.79112827232 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 6.26D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1732.79112827232 IErMin=12 ErrMin= 6.26D-08
ErrMax= 6.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 1.74D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.148D-05 0.335D-04-0.632D-04-0.114D-03-0.573D-03-0.137D-02
Coeff-Com: -0.185D-03 0.950D-02 0.321D-01 0.105D+00 0.297D+00 0.558D+00
Coeff: -0.148D-05 0.335D-04-0.632D-04-0.114D-03-0.573D-03-0.137D-02
Coeff: -0.185D-03 0.950D-02 0.321D-01 0.105D+00 0.297D+00 0.558D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=3.19D-09 MaxDP=2.74D-07 DE=-1.18D-11 OVMax= 6.05D-07

Error on total polarization charges = 0.01266

SCF Done: E(RB3LYP) = -1732.79112827 A.U. after 12 cycles
NFock= 12 Conv=0.32D-08 -V/T= 2.0078
KE= 1.719307354598D+03 PE=-9.741190446793D+03 EE= 3.460249708938D+03
Leave Link 502 at Thu Oct 20 15:30:25 2022, MaxMem= 27487764480 cpu:
953.9 elap: 121.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 284
Leave Link 701 at Thu Oct 20 15:30:28 2022, MaxMem= 27487764480 cpu:
27.3 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:30:28 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:31:00 2022, MaxMem= 27487764480 cpu:
229.6 elap: 31.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.14471560D+01 8.65216503D-01-2.88058810D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000022168 -0.000113418 0.000239798
2 6 -0.000743433 0.001578705 0.000961391
3 6 0.001336311 -0.000941468 -0.001619224
4 6 -0.000041445 -0.000225407 -0.000171690
5 6 0.000010337 0.000051164 -0.000084493
6 6 0.000008780 0.000011949 -0.000028209
7 1 0.000055884 -0.000012678 -0.000000376
8 1 0.000165841 -0.000542425 -0.000071828
9 1 -0.000003387 0.000017687 0.000026322
10 1 -0.000010028 0.000011096 0.000007076
11 1 0.000014808 -0.000019035 -0.000009820
12 7 -0.000873105 -0.000194640 0.002836479
13 1 0.000275756 -0.000748673 0.001323683
14 6 -0.000112734 -0.002106883 -0.002077281
15 7 0.000737274 -0.000394749 0.001294990
16 1 -0.000394890 -0.000768809 0.000834662
17 6 -0.000952679 -0.001043850 -0.001077059
18 6 0.000594065 0.001071646 0.000529998
19 6 0.000022998 -0.000077283 -0.000233603
20 6 -0.000071268 0.000025328 -0.000070970
21 1 0.000204973 -0.000212215 -0.000190749
22 16 -0.000018643 0.000083979 -0.000017118
23 1 -0.000032295 0.000044054 -0.000000795
24 1 -0.000072620 -0.000020781 0.000042013
25 8 0.000855506 0.001778992 -0.000781276
26 1 0.000326101 0.000832215 -0.000650292
27 8 0.000243466 0.000499163 -0.000225718
28 6 -0.000657010 -0.000867190 0.000425671
29 6 -0.000075349 -0.000345823 0.000449962
30 6 -0.000031788 0.000768886 0.000857790
31 6 -0.000166596 0.000237009 0.000126223
32 1 0.000073157 0.000021322 -0.000012438
33 6 -0.000244721 0.000028577 -0.000197515
34 8 -0.000629745 0.000221248 -0.000894387
35 6 -0.000018121 0.000066609 -0.000216001
36 1 0.000116978 -0.000183313 -0.000020211
37 1 0.000171823 0.000378105 0.000333183
38 6 -0.000332946 0.000178984 -0.000103539
39 6 -0.000239498 -0.001105152 0.000303392
40 1 -0.000078819 -0.000049283 0.000202871
41 1 -0.000025523 0.001066043 -0.001431497
42 1 0.000097725 -0.000107646 0.000207577
43 1 -0.000020618 0.000268665 0.000098765
44 8 -0.001546687 0.000390156 0.000643276
45 6 -0.001991333 -0.000506677 -0.000458401
46 1 0.001145423 0.000194519 -0.000469745
47 8 0.001165577 0.002567238 0.002463138
48 8 0.001740331 -0.001805940 -0.003094025
-------------------------------------------------------------------
Cartesian Forces: Max 0.003094025 RMS 0.000805465
Leave Link 716 at Thu Oct 20 15:31:00 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:31:02 2022, MaxMem= 27487764480 cpu:
7.0 elap: 1.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.392207 1.689823 -0.621168
2 6 0 3.099981 1.276784 -0.950693
3 6 0 2.544849 0.157381 -0.323514
4 6 0 3.287960 -0.553515 0.624210
5 6 0 4.581896 -0.141301 0.947112
6 6 0 5.135237 0.980854 0.325792
7 1 0 4.818680 2.562322 -1.106877
8 1 0 2.509218 1.821070 -1.679625
9 1 0 2.848176 -1.424503 1.100133
10 1 0 5.156205 -0.696111 1.682875
11 1 0 6.141515 1.301132 0.578547
12 7 0 1.235122 -0.292369 -0.689833
13 1 0 1.169319 -1.072222 -1.329828
14 6 0 0.103494 0.176588 -0.073447
15 7 0 -1.064245 -0.425704 -0.478109
16 1 0 -1.042476 -1.116625 -1.215807
17 6 0 -2.330059 -0.063586 0.059070
18 6 0 -3.175653 0.956097 -0.491691
19 6 0 -2.892467 -0.696308 1.137262
20 6 0 -4.355510 1.078356 0.182363
21 1 0 -2.894066 1.565317 -1.341339
22 16 0 -4.456405 -0.051501 1.501864
23 1 0 -2.471993 -1.498576 1.726735
24 1 0 -5.173103 1.759724 -0.005822
25 8 0 0.133203 1.071159 0.780683
26 1 0 0.103403 2.674714 -0.178357
27 8 0 0.136688 3.653720 -0.171680
28 6 0 0.093423 4.191994 -1.422415
29 6 0 0.135354 5.579606 -1.553795
30 6 0 0.004359 3.405503 -2.591631
31 6 0 0.094742 6.184530 -2.812927
32 1 0 0.197871 6.179127 -0.650120
33 6 0 -0.032887 4.013009 -3.845773
34 8 0 -0.035874 2.046473 -2.375895
35 6 0 0.015276 5.409692 -3.972493
36 1 0 0.142246 7.265519 -2.893538
37 1 0 -0.110694 3.424267 -4.750809
38 6 0 -0.123325 1.194293 -3.514362
39 6 0 0.023184 6.049368 -5.350443
40 1 0 0.742605 1.318024 -4.174778
41 1 0 -0.139834 0.176435 -3.125090
42 1 0 -1.039414 1.382456 -4.085959
43 1 0 -0.571245 6.977260 -5.304067
44 8 0 -0.489280 5.186225 -6.348410
45 6 0 1.477504 6.493405 -5.771694
46 1 0 0.326932 5.088805 -6.905287
47 8 0 2.055100 7.340202 -5.058768
48 8 0 1.897234 5.939389 -6.834398
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396079 0.000000
3 C 2.418616 1.398065 0.000000
4 C 2.793365 2.421910 1.398487 0.000000
5 C 2.418366 2.794405 2.419351 1.395871 0.000000
6 C 1.396948 2.420589 2.794604 2.419870 1.396945
7 H 1.085839 2.151958 3.401132 3.879201 3.403602
8 H 2.164072 1.084708 2.146664 3.398933 3.879000
9 H 3.878909 3.400918 2.149683 1.085603 2.162362
10 H 3.403672 3.880213 3.401945 2.152080 1.085815
11 H 2.156495 3.404422 3.880448 3.403612 2.156122
12 N 3.728403 2.451120 1.432428 2.451336 3.728714
13 H 4.303266 3.064152 2.101589 2.928474 4.206750
14 C 4.580714 3.310427 2.454205 3.340748 4.604202
15 N 5.853955 4.523559 3.659160 4.491451 5.830184
16 H 6.145367 4.791519 3.910011 4.738717 6.104346
17 C 6.980403 5.683446 4.894889 5.667588 6.969202
18 C 7.604447 6.300564 5.778441 6.730710 7.965802
19 C 7.864615 6.645456 5.694477 6.203329 7.497353
20 C 8.805800 7.543709 6.979905 7.828210 9.052603
21 H 7.322835 6.013689 5.709645 6.824241 8.002471
22 S 9.264848 8.054710 7.238315 7.810089 9.055755
23 H 7.924379 6.776293 5.666959 5.940182 7.225466
24 H 9.585337 8.340859 7.888930 8.794180 9.984086
25 O 4.526262 3.441180 2.805402 3.551977 4.613960
26 H 4.422661 3.395613 3.509799 4.605103 5.408652
27 O 4.708330 3.877859 4.248138 5.316463 5.950945
28 C 5.038095 4.214305 4.847182 6.075656 6.673716
29 C 5.841318 5.259945 6.059684 7.231721 7.665183
30 C 5.106809 4.099634 4.706245 6.066093 6.786484
31 C 6.593512 6.048582 6.966113 8.210469 8.619082
32 H 6.143870 5.704871 6.471198 7.516717 7.856120
33 C 5.947834 5.067867 5.823821 7.201521 7.843867
34 O 4.776418 3.529477 3.800141 5.177686 6.095287
35 C 6.650288 5.977258 6.877540 8.209748 8.710341
36 H 7.369818 6.956133 7.931150 9.132762 9.451035
37 H 6.351248 5.418579 6.109451 7.500961 8.197559
38 C 5.385736 4.119333 4.286706 5.640875 6.620246
39 C 7.775606 7.183456 8.145202 9.484371 9.938080
40 H 5.107443 3.994201 4.407653 5.745587 6.565328
41 H 5.394382 4.054031 3.880298 5.132236 6.243277
42 H 6.449943 5.193810 5.338890 6.682802 7.697582
43 H 8.632635 8.057617 9.001483 10.332013 10.784526
44 O 8.297894 7.569800 8.413951 9.789258 10.359729
45 C 7.622192 7.286125 8.424196 9.687332 9.939764
46 H 8.220079 7.594636 8.518089 9.863913 10.349826
47 O 7.555207 7.398182 8.617157 9.804435 9.921097
48 O 7.930191 7.602925 8.731702 9.986128 10.233967
6 7 8 9 10
6 C 0.000000
7 H 2.157264 0.000000
8 H 3.409346 2.492210 0.000000
9 H 3.408224 4.964730 4.286688 0.000000
10 H 2.157388 4.302792 4.964791 2.489407 0.000000
11 H 1.085845 2.486191 4.308510 4.306648 2.485830
12 N 4.226522 4.600551 2.658878 2.662264 4.600831
13 H 4.762846 5.155332 3.207620 2.974453 5.011298
14 C 5.111230 5.384485 3.327407 3.387338 5.419978
15 N 6.407670 6.628156 4.388766 4.335376 6.590674
16 H 6.703737 6.920958 4.632463 4.538231 6.855862
17 C 7.542721 7.704498 5.476641 5.454359 7.686416
18 C 8.351034 8.177271 5.871722 6.669908 8.768032
19 C 8.241079 8.666984 6.591680 5.786764 8.067145
20 C 9.492331 9.382433 7.151441 7.681126 9.791476
21 H 8.221351 7.780451 5.419900 6.919042 8.891951
22 S 9.718461 9.983225 7.883419 7.443348 9.635900
23 H 8.122817 8.813295 6.887366 5.357454 7.670417
24 H 10.343040 10.084255 7.862787 8.700767 10.750694
25 O 5.023487 5.266891 3.501561 3.701547 5.400717
26 H 5.333168 4.807142 2.961495 5.096263 6.352752
27 O 5.690095 4.897631 3.355801 5.895594 6.896083
28 C 6.227964 5.008338 3.394628 6.745143 7.692084
29 C 7.048418 5.589032 4.447207 7.966196 8.664271
30 C 6.380924 5.108144 3.101048 6.711585 7.850870
31 C 7.895340 6.192462 5.114083 8.988371 9.652661
32 H 7.235470 5.885727 5.039332 8.240309 8.791862
33 C 7.301056 5.757060 3.994883 7.894874 8.925718
34 O 5.930855 5.044125 2.648224 5.696331 7.138142
35 C 8.018969 6.276301 4.935098 8.970121 9.782288
36 H 8.648182 6.868861 6.059551 9.939212 10.462834
37 H 7.698177 6.190308 4.343541 8.154692 9.279549
38 C 6.514968 5.664882 3.269463 6.081239 7.645805
39 C 9.167473 7.291373 6.126481 10.268849 11.014398
40 H 6.297938 5.251159 3.098348 6.307104 7.605834
41 H 6.354687 5.861100 3.436810 5.416984 7.205963
42 H 7.599418 6.677146 4.309944 7.063139 8.716972
43 H 10.010801 8.133841 7.015135 11.103866 11.853340
44 O 9.688411 7.907779 6.489438 10.503386 11.444428
45 C 8.997031 6.955385 6.296044 10.573268 10.990568
46 H 9.606434 7.757608 6.538196 10.623870 11.425571
47 O 8.883808 6.788443 6.487345 10.741559 10.938415
48 O 9.291935 7.262501 6.626217 10.866829 11.278062
11 12 13 14 15
11 H 0.000000
12 N 5.312318 0.000000
13 H 5.830732 1.010987 0.000000
14 C 6.176357 1.371290 2.067367 0.000000
15 N 7.484748 2.312941 2.476332 1.374817 0.000000
16 H 7.789415 2.478609 2.215177 2.071385 1.010963
17 C 8.596504 3.650166 3.897696 2.448964 1.421962
18 C 9.384778 4.588340 4.867785 3.396375 2.523410
19 C 9.269022 4.531935 4.767175 3.347170 2.454597
20 C 10.506861 5.821923 6.118451 4.556461 3.678429
21 H 9.241075 4.574456 4.844362 3.538570 2.838586
22 S 10.723713 6.103690 6.380370 4.829731 3.945513
23 H 9.129579 4.586659 4.773208 3.560894 2.827392
24 H 11.338975 6.763453 7.071013 5.509389 4.677805
25 O 6.016108 2.288199 3.181490 1.237206 2.293259
26 H 6.238463 3.216516 4.062215 2.500327 3.326536
27 O 6.492723 4.128760 4.974149 3.478678 4.263547
28 C 6.995738 4.685047 5.373834 4.235953 4.853353
29 C 7.676339 6.036225 6.735433 5.602236 6.217707
30 C 7.221017 4.336574 4.795759 4.095970 4.504113
31 C 8.480161 6.910732 7.484300 6.603045 7.105619
32 H 7.786614 6.554215 7.347638 6.030915 6.726538
33 C 8.065489 5.486719 5.799556 5.382116 5.666306
34 O 6.887989 3.150939 3.503285 2.969371 3.281889
35 C 8.667354 6.691590 7.094413 6.526539 6.886794
36 H 9.144425 7.948104 8.545057 7.629375 8.151369
37 H 8.485272 5.667109 5.793095 5.698334 5.829879
38 C 7.484085 3.468934 3.402971 3.595423 3.567710
39 C 9.753596 7.962896 8.258088 7.895739 8.176105
40 H 7.193233 3.870501 3.740200 4.304911 4.468854
41 H 7.378157 2.835623 2.548723 3.061329 2.867685
42 H 8.563292 4.417265 4.301187 4.342881 4.035671
43 H 10.577557 8.797819 9.144304 8.606033 8.850808
44 O 10.346213 8.062757 8.191781 8.051274 8.141545
45 C 9.436008 8.481202 8.778602 8.617430 9.075053
46 H 10.206058 8.271258 8.351863 8.417473 8.582179
47 O 9.216750 8.832672 9.244376 8.943129 9.540547
48 O 9.720036 8.776610 8.943872 9.062993 9.470331
16 17 18 19 20
16 H 0.000000
17 C 2.095727 0.000000
18 C 3.061203 1.434615 0.000000
19 C 3.022593 1.370816 2.337547 0.000000
20 C 4.212958 2.328451 1.364317 2.490333 0.000000
21 H 3.261435 2.220940 1.082747 3.355356 2.166707
22 S 4.491674 2.569659 2.574848 1.730495 1.740068
23 H 3.293624 2.204643 3.382599 1.080700 3.545885
24 H 5.176825 3.378101 2.207191 3.541191 1.080802
25 O 3.186628 2.806427 3.546929 3.522182 4.528420
26 H 4.094337 3.671021 3.715377 4.697859 4.749778
27 O 5.023627 4.467265 4.283827 5.460023 5.190154
28 C 5.432715 5.116446 4.692987 6.273992 5.662425
29 C 6.807425 6.365942 5.785124 7.469711 6.591158
30 C 4.841322 4.950788 4.530100 6.254686 5.667373
31 C 7.559824 7.291570 6.589395 8.477815 7.406047
32 H 7.422026 6.772360 6.219791 7.747034 6.887974
33 C 5.852276 6.094540 5.520104 7.428694 6.597207
34 O 3.516283 3.955337 3.820648 5.293888 5.112846
35 C 7.163168 7.191027 6.490956 8.476308 7.424761
36 H 8.630104 8.279249 7.522375 9.425896 8.244512
37 H 5.829593 6.342368 5.798785 7.706281 6.917944
38 C 3.386523 4.384216 4.302323 5.734120 5.620553
39 C 8.341601 8.495222 7.731845 9.802831 8.631100
40 H 4.227238 5.410691 5.389699 6.744557 6.710656
41 H 2.476314 3.872154 4.093758 5.148429 5.433658
42 H 3.805678 4.575813 4.202863 5.919215 5.413644
43 H 9.080028 9.023868 8.136111 10.284087 8.900487
44 O 8.147120 8.485563 7.707900 9.819103 8.629793
45 C 9.220573 9.565013 8.955002 10.886794 9.939698
46 H 8.529527 9.061402 8.395331 10.417037 9.393815
47 O 9.791898 10.011892 9.432696 11.289584 10.381527
48 O 9.486717 10.071029 9.528762 11.424582 10.581181
21 22 23 24 25
21 H 0.000000
22 S 3.624749 0.000000
23 H 4.356451 2.466269 0.000000
24 H 2.648662 2.463191 4.573212 0.000000
25 O 3.729816 4.779641 3.779630 5.408289 0.000000
26 H 3.401192 5.572005 5.261026 5.358030 1.868699
27 O 3.861994 6.133997 6.079092 5.639912 2.752568
28 C 3.978830 6.874561 6.991501 5.971512 3.820319
29 C 5.033590 7.882301 8.225618 6.720672 5.076996
30 C 3.653817 6.971800 6.987889 6.016735 4.103446
31 C 5.695232 8.844119 9.285838 7.430272 6.249967
32 H 5.596883 8.069328 8.469047 6.985242 5.304972
33 C 4.522137 8.042697 8.208511 6.800318 5.485086
34 O 3.077511 6.243365 5.944210 5.664856 3.308143
35 C 5.492400 8.932477 9.294723 7.481712 6.436572
36 H 6.642350 9.695665 10.246489 8.179585 7.202089
37 H 4.777796 8.370309 8.471640 7.135375 6.016146
38 C 3.540719 6.744636 6.343255 6.174935 4.304461
39 C 6.685056 10.209870 10.643488 8.600431 7.898442
40 H 4.616807 7.818540 7.286613 7.250578 4.998891
41 H 3.563223 6.331939 5.637804 6.129472 4.016235
42 H 3.317546 6.704911 6.643797 5.820415 5.015591
43 H 7.098439 10.527044 11.175188 8.744780 8.508964
44 O 6.630590 10.237121 10.668912 8.596949 8.255012
45 C 7.938810 11.443413 11.648894 9.994177 8.610548
46 H 7.331256 10.953687 11.213357 9.430577 8.674858
47 O 8.465389 11.835492 12.027536 10.436518 8.780307
48 O 8.500750 12.072811 12.153455 10.681232 9.208743
26 27 28 29 30
26 H 0.000000
27 O 0.979595 0.000000
28 C 1.962121 1.362332 0.000000
29 C 3.214226 2.370502 1.394448 0.000000
30 C 2.523440 2.436244 1.411937 2.412672 0.000000
31 C 4.388604 3.658271 2.429759 1.397497 2.789289
32 H 3.537287 2.571056 2.134490 1.086261 3.391150
33 C 3.906347 3.695511 2.433239 2.781312 1.394031
34 O 2.289816 2.733420 2.351404 3.631555 1.376635
35 C 4.677963 4.188598 2.826976 2.427631 2.433859
36 H 5.333780 4.522569 3.407806 2.153431 3.874259
37 H 4.638424 4.591543 3.421882 3.863538 2.162323
38 C 3.656771 4.158114 3.661889 4.810583 2.399414
39 C 6.176180 5.707154 4.345593 3.827245 3.821181
40 H 4.268555 4.674121 4.031953 5.039780 2.721936
41 H 3.870890 4.570624 4.367862 5.633733 3.276011
42 H 4.271454 4.675836 4.033769 5.040636 2.723087
43 H 6.726066 6.155363 4.823558 4.064144 4.521734
44 O 6.687938 6.394717 5.058999 4.851108 4.186650
45 C 6.910569 6.420417 5.111595 4.519631 4.670984
46 H 7.150482 6.887462 5.560637 5.377366 4.641680
47 O 7.028109 6.415145 5.194464 4.366917 5.076826
48 O 7.627504 7.260552 5.966296 5.578390 5.291940
31 32 33 34 35
31 C 0.000000
32 H 2.165271 0.000000
33 C 2.408021 3.867495 0.000000
34 O 4.163121 4.484614 2.455160 0.000000
35 C 1.396883 3.415191 1.403247 3.723302 0.000000
36 H 1.085031 2.493244 3.393559 5.247678 2.150432
37 H 3.378853 4.949759 1.082479 2.746658 2.136249
38 C 5.044009 5.758091 2.839572 1.424769 4.242485
39 C 2.542121 4.705358 2.532575 4.987444 1.519209
40 H 5.094826 6.029119 2.823575 2.091088 4.160730
41 H 6.020770 6.501679 3.905140 2.017212 5.303690
42 H 5.095767 6.028592 2.826764 2.091012 4.164598
43 H 2.697729 4.784117 3.347124 5.759642 2.138777
44 O 3.719857 5.824821 2.801415 5.083748 2.439159
45 C 3.280508 5.288359 3.484654 5.796289 2.559232
46 H 4.242869 6.350793 3.263041 5.468346 2.966712
47 O 3.197246 4.922760 4.111115 6.292340 3.011270
48 O 4.413763 6.417991 4.045762 6.226552 3.465956
36 37 38 39 40
36 H 0.000000
37 H 4.274185 0.000000
38 C 6.108660 2.549851 0.000000
39 C 2.744009 2.696042 5.192727 0.000000
40 H 6.113486 2.344396 1.096035 4.928019 0.000000
41 H 7.098471 3.632109 1.089881 6.282524 1.784311
42 H 6.117894 2.339559 1.096061 4.950566 1.785395
43 H 2.530378 3.625185 6.070122 1.102941 5.918484
44 O 4.081474 2.408351 4.909304 1.415476 4.604910
45 C 3.265403 3.603358 5.978192 1.577868 5.465783
46 H 4.567967 2.757532 5.183467 1.852696 4.674105
47 O 2.890122 4.485539 6.700964 2.424873 6.226614
48 O 4.513201 3.833923 6.133615 2.392965 5.455618
41 42 43 44 45
41 H 0.000000
42 H 1.785217 0.000000
43 H 7.154388 5.744981 0.000000
44 O 5.967403 4.459820 2.074892 0.000000
45 C 7.037357 5.941244 2.156423 2.430959 0.000000
46 H 6.216039 4.853096 2.633797 0.992877 2.140503
47 O 7.737984 6.783592 2.662627 3.574446 1.248578
48 O 7.149842 6.078113 3.084230 2.549292 1.269822
46 47 48
46 H 0.000000
47 O 3.385999 0.000000
48 O 1.787280 2.267171 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.45D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.081810 4.358799 0.376425
2 6 0 0.485886 3.143728 -0.179777
3 6 0 1.829746 2.939500 -0.506760
4 6 0 2.765127 3.955642 -0.287024
5 6 0 2.356758 5.171470 0.263843
6 6 0 1.015358 5.374343 0.596927
7 1 0 -0.961928 4.512485 0.633404
8 1 0 -0.226819 2.344147 -0.350990
9 1 0 3.804738 3.787224 -0.550419
10 1 0 3.085643 5.958437 0.432372
11 1 0 0.699075 6.320201 1.026316
12 7 0 2.239397 1.709194 -1.115352
13 1 0 2.372815 1.703648 -2.117481
14 6 0 2.618503 0.619262 -0.374567
15 7 0 3.071968 -0.448701 -1.112095
16 1 0 3.055336 -0.403757 -2.121921
17 6 0 3.507574 -1.658850 -0.505661
18 6 0 2.648687 -2.773798 -0.227584
19 6 0 4.815222 -1.897984 -0.170984
20 6 0 3.320602 -3.829526 0.315856
21 1 0 1.583134 -2.764150 -0.419532
22 16 0 5.016003 -3.481911 0.496454
23 1 0 5.658963 -1.231983 -0.282592
24 1 0 2.932505 -4.789425 0.625870
25 8 0 2.557512 0.600722 0.860995
26 1 0 0.806575 0.087201 1.264172
27 8 0 0.119740 -0.081470 1.941973
28 6 0 -1.079732 -0.435198 1.401518
29 6 0 -2.145939 -0.701962 2.259728
30 6 0 -1.289116 -0.546866 0.009665
31 6 0 -3.398183 -1.068221 1.758995
32 1 0 -1.976642 -0.620034 3.329583
33 6 0 -2.540703 -0.909607 -0.485584
34 8 0 -0.186937 -0.270801 -0.767582
35 6 0 -3.611744 -1.171477 0.382400
36 1 0 -4.218130 -1.258223 2.443742
37 1 0 -2.714447 -1.008734 -1.549420
38 6 0 -0.330399 -0.362425 -2.182145
39 6 0 -4.980205 -1.517162 -0.179572
40 1 0 -1.083058 0.341761 -2.554865
41 1 0 0.643628 -0.105926 -2.598462
42 1 0 -0.605065 -1.377305 -2.491864
43 1 0 -5.441583 -2.274800 0.475863
44 8 0 -4.911611 -1.994183 -1.510480
45 6 0 -5.949529 -0.272664 -0.143492
46 1 0 -5.427976 -1.275748 -1.961061
47 8 0 -6.214057 0.224793 0.970738
48 8 0 -6.382234 0.075949 -1.285282
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1764494 0.0914087
0.0676521
Leave Link 202 at Thu Oct 20 15:31:02 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2830.6383141451 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3797
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.11D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 238
GePol: Fraction of low-weight points (<1% of avg) = 6.27%
GePol: Cavity surface area = 483.206 Ang**2
GePol: Cavity volume = 539.669 Ang**3
Leave Link 301 at Thu Oct 20 15:31:02 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.67D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 518 516 516 518 518 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:31:09 2022, MaxMem= 27487764480 cpu:
40.3 elap: 6.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:31:09 2022, MaxMem= 27487764480 cpu:
1.2 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Lowest energy guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999774 -0.001274 -0.002613 -0.021039 Ang= -2.43 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999991 0.003003 -0.001318 0.002767 Ang= 0.49 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 4.78D-01
Max alpha theta= 6.781 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 15:31:13 2022, MaxMem= 27487764480 cpu:
22.4 elap: 4.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 43251627.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735.
Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1914 597.
Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2114.
Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2168 111.
E= -1732.71991636592
DIIS: error= 7.90D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.71991636592 IErMin= 1 ErrMin= 7.90D-03
ErrMax= 7.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-02 BMatP= 3.35D-02
IDIUse=3 WtCom= 9.21D-01 WtEn= 7.90D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 17.945 Goal= None Shift= 0.000
GapD= 17.945 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.92D-04 MaxDP=3.48D-02 OVMax= 5.32D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 5.92D-04 CP: 9.99D-01
E= -1732.78897852040 Delta-E= -0.069062154475 Rises=F Damp=F
DIIS: error= 1.15D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.78897852040 IErMin= 2 ErrMin= 1.15D-03
ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-04 BMatP= 3.35D-02
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02
Coeff-Com: -0.597D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.590D-01 0.106D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.24D-04 MaxDP=1.16D-02 DE=-6.91D-02 OVMax= 1.36D-02

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.13D-04 CP: 9.98D-01 1.08D+00
E= -1732.78911580301 Delta-E= -0.000137282606 Rises=F Damp=F
DIIS: error= 1.99D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.78911580301 IErMin= 2 ErrMin= 1.15D-03
ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 7.42D-04
IDIUse=3 WtCom= 1.83D-01 WtEn= 8.17D-01
Coeff-Com: -0.534D-01 0.657D+00 0.396D+00
Coeff-En: 0.000D+00 0.453D+00 0.547D+00
Coeff: -0.977D-02 0.490D+00 0.520D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=9.86D-05 MaxDP=1.24D-02 DE=-1.37D-04 OVMax= 1.38D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 4.61D-05 CP: 9.99D-01 1.10D+00 2.36D-01
E= -1732.78988134898 Delta-E= -0.000765545975 Rises=F Damp=F
DIIS: error= 1.07D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.78988134898 IErMin= 4 ErrMin= 1.07D-03
ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-04 BMatP= 7.42D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
Coeff-Com: -0.142D-01 0.135D+00 0.352D+00 0.527D+00
Coeff-En: 0.000D+00 0.000D+00 0.266D+00 0.734D+00
Coeff: -0.140D-01 0.134D+00 0.351D+00 0.530D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=3.76D-05 MaxDP=4.46D-03 DE=-7.66D-04 OVMax= 5.93D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.05D-05 CP: 9.99D-01 1.10D+00 5.19D-01 6.44D-01
E= -1732.79018946378 Delta-E= -0.000308114803 Rises=F Damp=F
DIIS: error= 8.76D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79018946378 IErMin= 5 ErrMin= 8.76D-05
ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-06 BMatP= 4.17D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.210D-02 0.354D-02 0.150D+00 0.292D+00 0.557D+00
Coeff: -0.210D-02 0.354D-02 0.150D+00 0.292D+00 0.557D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.09D-06 MaxDP=5.57D-04 DE=-3.08D-04 OVMax= 6.71D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 3.18D-06 CP: 9.99D-01 1.10D+00 5.14D-01 6.92D-01 6.96D-01
E= -1732.79019518689 Delta-E= -0.000005723110 Rises=F Damp=F
DIIS: error= 1.58D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79019518689 IErMin= 6 ErrMin= 1.58D-05
ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 7.11D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.763D-03-0.158D-01 0.199D-01 0.581D-01 0.237D+00 0.700D+00
Coeff: 0.763D-03-0.158D-01 0.199D-01 0.581D-01 0.237D+00 0.700D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=8.94D-05 DE=-5.72D-06 OVMax= 1.55D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 8.88D-07 CP: 9.99D-01 1.10D+00 5.18D-01 7.00D-01 7.27D-01
CP: 6.56D-01
E= -1732.79019549000 Delta-E= -0.000000303109 Rises=F Damp=F
DIIS: error= 9.80D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79019549000 IErMin= 7 ErrMin= 9.80D-06
ErrMax= 9.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-08 BMatP= 3.83D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.547D-03-0.963D-02 0.492D-02 0.213D-01 0.117D+00 0.423D+00
Coeff-Com: 0.442D+00
Coeff: 0.547D-03-0.963D-02 0.492D-02 0.213D-01 0.117D+00 0.423D+00
Coeff: 0.442D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.14D-07 MaxDP=3.79D-05 DE=-3.03D-07 OVMax= 6.34D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 3.46D-07 CP: 9.99D-01 1.10D+00 5.18D-01 7.00D-01 7.25D-01
CP: 7.05D-01 6.12D-01
E= -1732.79019554840 Delta-E= -0.000000058401 Rises=F Damp=F
DIIS: error= 3.18D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79019554840 IErMin= 8 ErrMin= 3.18D-06
ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 6.92D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.168D-03-0.259D-02-0.331D-03 0.261D-02 0.263D-01 0.118D+00
Coeff-Com: 0.219D+00 0.637D+00
Coeff: 0.168D-03-0.259D-02-0.331D-03 0.261D-02 0.263D-01 0.118D+00
Coeff: 0.219D+00 0.637D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.42D-07 MaxDP=1.16D-05 DE=-5.84D-08 OVMax= 2.31D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.06D-07 CP: 9.99D-01 1.10D+00 5.18D-01 7.00D-01 7.28D-01
CP: 7.13D-01 6.70D-01 8.08D-01
E= -1732.79019555080 Delta-E= -0.000000002395 Rises=F Damp=F
DIIS: error= 1.64D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79019555080 IErMin= 9 ErrMin= 1.64D-06
ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-10 BMatP= 3.59D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.413D-04-0.484D-03-0.818D-03-0.931D-03 0.284D-02 0.250D-01
Coeff-Com: 0.859D-01 0.399D+00 0.489D+00
Coeff: 0.413D-04-0.484D-03-0.818D-03-0.931D-03 0.284D-02 0.250D-01
Coeff: 0.859D-01 0.399D+00 0.489D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.86D-08 MaxDP=4.92D-06 DE=-2.40D-09 OVMax= 8.75D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 3.79D-08 CP: 9.99D-01 1.10D+00 5.18D-01 7.01D-01 7.28D-01
CP: 7.13D-01 6.78D-01 8.47D-01 6.09D-01
E= -1732.79019555148 Delta-E= -0.000000000683 Rises=F Damp=F
DIIS: error= 3.59D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79019555148 IErMin=10 ErrMin= 3.59D-07
ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-11 BMatP= 9.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.261D-05 0.126D-03-0.398D-03-0.905D-03-0.234D-02-0.381D-02
Coeff-Com: 0.140D-01 0.121D+00 0.262D+00 0.611D+00
Coeff: -0.261D-05 0.126D-03-0.398D-03-0.905D-03-0.234D-02-0.381D-02
Coeff: 0.140D-01 0.121D+00 0.262D+00 0.611D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.84D-08 MaxDP=1.34D-06 DE=-6.83D-10 OVMax= 1.98D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 1.02D-08 CP: 9.99D-01 1.10D+00 5.18D-01 7.01D-01 7.28D-01
CP: 7.13D-01 6.80D-01 8.63D-01 6.60D-01 6.69D-01
E= -1732.79019555154 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 9.43D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.79019555154 IErMin=11 ErrMin= 9.43D-08
ErrMax= 9.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 6.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.343D-05 0.927D-04-0.176D-03-0.450D-03-0.143D-02-0.336D-02
Coeff-Com: 0.330D-02 0.452D-01 0.118D+00 0.338D+00 0.501D+00
Coeff: -0.343D-05 0.927D-04-0.176D-03-0.450D-03-0.143D-02-0.336D-02
Coeff: 0.330D-02 0.452D-01 0.118D+00 0.338D+00 0.501D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.40D-09 MaxDP=3.37D-07 DE=-5.41D-11 OVMax= 7.81D-07

Error on total polarization charges = 0.01267

SCF Done: E(RB3LYP) = -1732.79019555 A.U. after 11 cycles
NFock= 11 Conv=0.54D-08 -V/T= 2.0079
KE= 1.719290604331D+03 PE=-9.744674899626D+03 EE= 3.461955785598D+03
Leave Link 502 at Thu Oct 20 15:33:10 2022, MaxMem= 27487764480 cpu:
879.3 elap: 116.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 288
Leave Link 701 at Thu Oct 20 15:33:14 2022, MaxMem= 27487764480 cpu:
32.6 elap: 4.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:33:14 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:33:46 2022, MaxMem= 27487764480 cpu:
229.4 elap: 31.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.13746203D+01 7.64183453D-01-2.92106069D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000073623 -0.000203004 0.000186060
2 6 -0.000682858 0.001425849 0.000739790
3 6 0.001210171 -0.000631636 -0.001378662
4 6 -0.000124500 -0.000164611 -0.000215842
5 6 0.000120271 -0.000045708 0.000078808
6 6 -0.000005961 0.000027946 -0.000042035
7 1 0.000025696 -0.000014360 -0.000019130
8 1 -0.000050252 -0.000576178 -0.000055066
9 1 0.000014300 -0.000047920 0.000041792
10 1 -0.000013734 0.000000521 0.000003552
11 1 0.000024374 -0.000015385 -0.000007629
12 7 -0.000403133 -0.001177064 0.002105386
13 1 0.000476667 -0.000640450 0.001234694
14 6 0.000965574 -0.005853120 -0.004135577
15 7 0.000447080 0.000442771 0.001907008
16 1 -0.000324729 -0.000589877 0.000866997
17 6 -0.000932954 -0.000907489 -0.000507821
18 6 0.000740150 0.000672360 0.000273478
19 6 -0.000057509 -0.000036611 0.000093735
20 6 0.000006250 0.000067838 0.000091485
21 1 0.000436018 -0.000029635 -0.000436198
22 16 0.000108478 -0.000062868 -0.000084363
23 1 -0.000012495 -0.000017149 -0.000035002
24 1 -0.000006860 0.000016128 -0.000028711
25 8 -0.000954728 0.003216319 0.000411930
26 1 0.000062348 0.001069859 0.001437276
27 8 -0.000166963 0.000734018 -0.000934197
28 6 0.000262865 -0.000511625 0.000260544
29 6 -0.000152686 0.001244391 -0.000887946
30 6 -0.000158293 0.000566271 0.000410896
31 6 0.000149737 -0.000278820 0.000444688
32 1 -0.000022048 -0.000241324 0.000143209
33 6 0.000361754 0.000952698 -0.000172187
34 8 -0.000861793 0.000956592 -0.001131810
35 6 0.000073563 -0.000905753 0.000267497
36 1 -0.000060892 0.000120665 0.000198294
37 1 -0.000264631 -0.000217805 0.000094047
38 6 -0.000052164 0.000151354 -0.000113208
39 6 0.000884456 0.002417038 0.002163948
40 1 0.000049814 -0.000017705 0.000302793
41 1 -0.000012418 0.001109444 -0.001032059
42 1 -0.000023225 0.000000918 0.000353001
43 1 -0.000394409 -0.001106151 -0.000705419
44 8 0.004554302 -0.001125022 -0.002661755
45 6 0.000791653 0.000709709 -0.001595331
46 1 -0.003128235 0.001202455 -0.000496851
47 8 -0.000011036 -0.000102934 0.000028136
48 8 -0.002813394 -0.001584943 0.002537753
-------------------------------------------------------------------
Cartesian Forces: Max 0.005853120 RMS 0.001112326
Leave Link 716 at Thu Oct 20 15:33:46 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:33:46 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.424421 1.468850 -0.760717
2 6 0 3.140149 0.992193 -1.030775
3 6 0 2.578793 0.001195 -0.219714
4 6 0 3.308227 -0.516900 0.855201
5 6 0 4.594147 -0.042365 1.119087
6 6 0 5.153500 0.951529 0.312673
7 1 0 4.855131 2.241475 -1.390423
8 1 0 2.562681 1.388014 -1.859022
9 1 0 2.863772 -1.288862 1.475711
10 1 0 5.157400 -0.448367 1.953917
11 1 0 6.153317 1.320999 0.520008
12 7 0 1.276196 -0.516655 -0.514240
13 1 0 1.220829 -1.391578 -1.017577
14 6 0 0.134467 0.049024 -0.006661
15 7 0 -1.030947 -0.615056 -0.313160
16 1 0 -1.001805 -1.422782 -0.920498
17 6 0 -2.303694 -0.163379 0.133157
18 6 0 -3.144251 0.741582 -0.597362
19 6 0 -2.876159 -0.591773 1.302853
20 6 0 -4.329795 0.981205 0.033805
21 1 0 -2.858008 1.187519 -1.540901
22 16 0 -4.442469 0.106789 1.533711
23 1 0 -2.460587 -1.273222 2.031404
24 1 0 -5.145516 1.616938 -0.280164
25 8 0 0.160344 1.080568 0.673351
26 1 0 0.107871 2.679599 -0.294502
27 8 0 0.146240 3.656147 -0.248760
28 6 0 0.082341 4.235151 -1.478959
29 6 0 0.147366 5.624987 -1.566771
30 6 0 -0.038764 3.486826 -2.669581
31 6 0 0.103119 6.270683 -2.806109
32 1 0 0.236457 6.195302 -0.646709
33 6 0 -0.081831 4.135335 -3.903388
34 8 0 -0.101725 2.121731 -2.494836
35 6 0 -0.002651 5.534491 -3.988137
36 1 0 0.175644 7.351909 -2.855316
37 1 0 -0.177212 3.578427 -4.825998
38 6 0 -0.228213 1.308207 -3.658043
39 6 0 0.012032 6.215849 -5.346012
40 1 0 0.627188 1.436604 -4.331208
41 1 0 -0.258470 0.277006 -3.305766
42 1 0 -1.150316 1.533477 -4.206109
43 1 0 -0.551076 7.161874 -5.262773
44 8 0 -0.532111 5.399857 -6.364018
45 6 0 1.473271 6.633087 -5.770458
46 1 0 0.273302 5.308905 -6.941290
47 8 0 2.078472 7.444040 -5.033280
48 8 0 1.873377 6.091865 -6.849439
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396241 0.000000
3 C 2.419305 1.398219 0.000000
4 C 2.792899 2.421263 1.398549 0.000000
5 C 2.417900 2.793980 2.419904 1.395854 0.000000
6 C 1.396905 2.420762 2.795655 2.419846 1.396784
7 H 1.085813 2.152026 3.401636 3.878708 3.403186
8 H 2.163073 1.084498 2.147290 3.398756 3.878397
9 H 3.878429 3.400303 2.149401 1.085586 2.162205
10 H 3.403266 3.879807 3.402351 2.152049 1.085833
11 H 2.156663 3.404735 3.881532 3.403639 2.156077
12 N 3.730188 2.453111 1.432367 2.450412 3.728472
13 H 4.302445 3.060446 2.102491 2.937616 4.214852
14 C 4.581289 3.312476 2.454060 3.337039 4.600478
15 N 5.856962 4.527279 3.663157 4.494790 5.832751
16 H 6.150691 4.795836 3.916566 4.748695 6.113929
17 C 6.980738 5.685552 4.897987 5.669214 6.968996
18 C 7.605287 6.304310 5.783081 6.732621 7.965147
19 C 7.861486 6.644602 5.694412 6.201019 7.492736
20 C 8.803713 7.545430 6.982355 7.826775 9.047777
21 H 7.329502 6.022978 5.719415 6.831457 8.007668
22 S 9.259662 8.053361 7.237663 7.805297 9.047352
23 H 7.919485 6.773277 5.664541 5.935882 7.219183
24 H 9.583139 8.343019 7.891719 8.792502 9.978588
25 O 4.515492 3.433816 2.794908 3.534706 4.595461
26 H 4.507314 3.547414 3.644845 4.667088 5.434519
27 O 4.832101 4.083098 4.390538 5.350814 5.944230
28 C 5.198263 4.479713 5.073889 6.199728 6.738202
29 C 6.018006 5.541373 6.273231 7.319820 7.688079
30 C 5.256996 4.360546 5.000307 6.297321 6.947881
31 C 6.776052 6.343329 7.219756 8.351598 8.685106
32 H 6.315962 5.970868 6.635949 7.532938 7.811272
33 C 6.106785 5.339700 6.143247 7.468598 8.033878
34 O 4.890749 3.732168 4.105853 5.460119 6.308325
35 C 6.822364 6.265433 7.175112 8.428474 8.849611
36 H 7.553134 7.250050 8.170344 9.246577 9.486534
37 H 6.492446 5.665440 6.450581 7.822788 8.439196
38 C 5.483367 4.283488 4.627059 6.017209 6.920995
39 C 7.939024 7.462772 8.455123 9.728816 10.097451
40 H 5.212334 4.171970 4.772163 6.156540 6.901436
41 H 5.461431 4.151829 4.201172 5.537622 6.574892
42 H 6.553823 5.365056 5.669699 7.049788 7.989984
43 H 8.799693 8.342656 9.300744 10.549284 10.913410
44 O 8.450859 7.833038 8.750757 10.093232 10.577956
45 C 7.776640 7.553990 8.718654 9.919110 10.087980
46 H 8.377189 7.860471 8.869422 10.194903 10.596011
47 O 7.711107 7.666390 8.877876 9.978130 10.011319
48 O 8.059320 7.840168 9.030345 10.251637 10.417715
6 7 8 9 10
6 C 0.000000
7 H 2.157202 0.000000
8 H 3.408683 2.490644 0.000000
9 H 3.408058 4.964223 4.286812 0.000000
10 H 2.157175 4.302468 4.964208 2.489145 0.000000
11 H 1.085877 2.486425 4.307776 4.306488 2.485679
12 N 4.227628 4.602582 2.662940 2.660189 4.600023
13 H 4.767139 5.152305 3.199177 2.987690 5.021555
14 C 5.109519 5.385751 3.334720 3.381785 5.414898
15 N 6.410401 6.630700 4.395013 4.338537 6.592652
16 H 6.711620 6.924689 4.635404 4.549993 6.866408
17 C 7.542213 7.704115 5.482445 5.456360 7.685330
18 C 8.350144 8.177331 5.880369 6.672081 8.765980
19 C 8.236362 8.663365 6.595301 5.784688 8.061174
20 C 9.487441 9.379743 7.159226 7.679824 9.784548
21 H 8.226523 7.786269 5.433716 6.926122 8.895878
22 S 9.710156 9.977616 7.888238 7.438572 9.625084
23 H 8.116519 8.808049 6.888455 5.353302 7.662906
24 H 10.337502 10.081451 7.871563 8.699164 10.742750
25 O 5.007829 5.258127 3.504092 3.683273 5.380340
26 H 5.367799 4.891777 3.184652 5.145612 6.351166
27 O 5.718637 5.047608 3.684638 5.900160 6.841823
28 C 6.301489 5.173210 3.795091 6.854279 7.712081
29 C 7.101753 5.800198 4.885805 8.027257 8.624460
30 C 6.502397 5.209352 3.439408 6.958113 7.991407
31 C 7.970354 6.389077 5.548592 9.116024 9.661741
32 H 7.252232 6.125194 5.476407 8.210977 8.667022
33 C 7.437774 5.854510 4.326736 8.187379 9.097686
34 O 6.071974 5.079812 2.835782 6.015942 7.352225
35 C 8.129354 6.417953 5.320464 9.199356 9.885784
36 H 8.705175 7.082376 6.500661 10.032285 10.430288
37 H 7.856400 6.238196 4.594330 8.523474 9.520525
38 C 6.697511 5.643889 3.321437 6.531506 7.973988
39 C 9.282698 7.409315 6.478650 10.535132 11.143408
40 H 6.502955 5.212633 3.140095 6.793436 7.973627
41 H 6.545036 5.803154 3.359509 5.921389 7.584331
42 H 7.777928 6.670439 4.395035 7.507434 9.036643
43 H 10.109212 8.272394 7.390430 11.335046 11.940816
44 O 9.833209 7.983383 6.779942 10.850453 11.651623
45 C 9.101026 7.064555 6.633018 10.825790 11.107914
46 H 9.768472 7.823964 6.814990 11.003952 11.667275
47 O 8.954759 6.931589 6.854621 10.920038 10.981385
48 O 9.406281 7.315547 6.892432 11.169787 11.448080
11 12 13 14 15
11 H 0.000000
12 N 5.313469 0.000000
13 H 5.835381 1.010893 0.000000
14 C 6.174289 1.371559 2.068205 0.000000
15 N 7.487063 2.317978 2.483885 1.375912 0.000000
16 H 7.797381 2.485035 2.224972 2.071817 1.011004
17 C 8.595002 3.655070 3.905755 2.451386 1.422355
18 C 9.382377 4.596783 4.876564 3.402727 2.527309
19 C 9.262990 4.533158 4.775919 3.345044 2.452927
20 C 10.499880 5.828471 6.127392 4.560727 3.681146
21 H 9.244952 4.588015 4.854124 3.550348 2.845132
22 S 10.713196 6.106219 6.389610 4.829537 3.945944
23 H 9.122151 4.584348 4.781540 3.554764 2.823833
24 H 11.330996 6.770922 7.079922 5.514651 4.681086
25 O 5.999754 2.281802 3.177322 1.235786 2.295107
26 H 6.249531 3.410177 4.282056 2.646410 3.485972
27 O 6.490677 4.331230 5.217792 3.615257 4.430924
28 C 7.024592 4.993559 5.759263 4.437796 5.111066
29 C 7.677916 6.332602 7.119418 5.790118 6.472873
30 C 7.294254 4.733125 5.302312 4.351968 4.833485
31 C 8.495135 7.259252 7.947224 6.822531 7.410418
32 H 7.754307 6.793303 7.659457 6.180355 6.935311
33 C 8.146409 5.913677 6.369584 5.650593 6.029658
34 O 6.989707 3.575264 4.034202 3.246986 3.621211
35 C 8.716239 7.093644 7.634892 6.779477 7.237388
36 H 9.137683 8.282884 8.995458 7.838920 8.449317
37 H 8.587861 6.121548 6.415570 5.981625 6.219314
38 C 7.627595 3.934065 4.044827 3.879391 3.941011
39 C 9.802302 8.382765 8.835694 8.158026 8.548606
40 H 7.354302 4.336551 4.396723 4.568354 4.806603
41 H 7.539063 3.282943 3.195044 3.330235 3.216859
42 H 8.701976 4.870411 4.934067 4.635691 4.448089
43 H 10.606850 9.211259 9.711997 8.870700 9.230904
44 O 10.426977 8.514399 8.819344 8.336170 8.546397
45 C 9.470537 8.876119 9.329998 8.852324 9.412162
46 H 10.302861 8.732120 8.993590 8.704866 8.984792
47 O 9.216019 9.189018 9.743181 9.150536 9.843630
48 O 9.766668 9.174090 9.509909 9.293189 9.805144
16 17 18 19 20
16 H 0.000000
17 C 2.095518 0.000000
18 C 3.062509 1.434973 0.000000
19 C 3.024412 1.370922 2.336777 0.000000
20 C 4.214898 2.329170 1.364297 2.489539 0.000000
21 H 3.262523 2.221409 1.082156 3.354571 2.165276
22 S 4.494540 2.570778 2.574841 1.730494 1.739833
23 H 3.296079 2.204475 3.381898 1.080675 3.544966
24 H 5.178828 3.378804 2.207244 3.540386 1.080802
25 O 3.187115 2.812596 3.556680 3.523258 4.536545
26 H 4.295670 3.752474 3.797885 4.707213 4.762899
27 O 5.250214 4.553769 4.409483 5.439414 5.222073
28 C 5.787871 5.257294 4.836645 6.307963 5.687140
29 C 7.170028 6.511730 5.968428 7.484955 6.646166
30 C 5.300093 5.129253 4.634059 6.361290 5.656799
31 C 7.997861 7.471893 6.781957 8.535395 7.462869
32 H 7.722917 6.891544 6.416750 7.717095 6.964234
33 C 6.374688 6.301532 5.641435 7.566952 6.595091
34 O 3.981490 4.120284 3.842159 5.429829 5.056818
35 C 7.668923 7.399026 6.658753 8.589689 7.458727
36 H 9.062291 8.459175 7.734112 9.471323 8.320569
37 H 6.398826 6.566296 5.893418 7.889087 6.899796
38 C 3.943463 4.565784 4.265221 5.935658 5.528078
39 C 8.886041 8.722295 7.904391 9.944485 8.671527
40 H 4.739478 5.574995 5.352421 6.937608 6.620605
41 H 3.021809 4.025303 3.984848 5.370889 5.312657
42 H 4.422303 4.799878 4.198325 6.151739 5.328317
43 H 9.630931 9.265369 8.349297 10.422692 8.974025
44 O 8.740763 8.735066 7.859843 10.008752 8.653267
45 C 9.723433 9.762688 9.099026 11.006720 9.965381
46 H 9.120934 9.307770 8.531443 10.616167 9.411133
47 O 10.248103 10.186671 9.585257 11.369664 10.416788
48 O 9.994446 10.263170 9.637977 11.562396 10.581930
21 22 23 24 25
21 H 0.000000
22 S 3.623774 0.000000
23 H 4.355978 2.465762 0.000000
24 H 2.646989 2.462716 4.572222 0.000000
25 O 3.744970 4.782714 3.775436 5.417475 0.000000
26 H 3.546301 5.537807 5.256578 5.359806 1.869865
27 O 4.097470 6.068887 6.024398 5.671158 2.735707
28 C 4.235275 6.825940 7.009372 5.968470 3.819675
29 C 5.359483 7.818573 8.205703 6.762722 5.066563
30 C 3.809051 6.963112 7.114952 5.940093 4.123702
31 C 6.017274 8.802840 9.321192 7.455595 6.248777
32 H 5.954257 7.982266 8.380047 7.075408 5.282883
33 C 4.688083 8.050242 8.374528 6.716470 5.507885
34 O 3.062653 6.255497 6.129991 5.531674 3.345163
35 C 5.747887 8.925400 9.413888 7.452875 6.449301
36 H 6.995030 9.647917 10.257809 8.236264 7.195933
37 H 4.867748 8.407769 8.704956 7.013992 6.049470
38 C 3.378265 6.793944 6.634537 5.973713 4.354742
39 C 6.928210 10.222220 10.799365 8.568144 7.913649
40 H 4.471515 7.865564 7.573661 7.054614 5.038881
41 H 3.271296 6.399637 5.978119 5.901940 4.080991
42 H 3.184216 6.768991 6.964261 5.601931 5.072681
43 H 7.407239 10.540843 11.313801 8.756802 8.527953
44 O 6.812933 10.280156 10.896427 8.520989 8.286153
45 C 8.142687 11.442877 11.783633 9.955572 8.606796
46 H 7.480316 11.005732 11.458960 9.346913 8.710589
47 O 8.701127 11.810305 12.103862 10.427522 8.760059
48 O 8.638241 12.082560 12.324656 10.604018 9.199998
26 27 28 29 30
26 H 0.000000
27 O 0.978371 0.000000
28 C 1.955334 1.361146 0.000000
29 C 3.208666 2.369280 1.394125 0.000000
30 C 2.512790 2.433777 1.411466 2.412999 0.000000
31 C 4.382246 3.657553 2.430052 1.398156 2.790812
32 H 3.535640 2.571733 2.135084 1.086145 3.391695
33 C 3.896051 3.692959 2.432031 2.780535 1.394525
34 O 2.279610 2.731443 2.352112 3.632650 1.377673
35 C 4.669643 4.187278 2.826922 2.427696 2.435740
36 H 5.328494 4.522573 3.408409 2.154857 3.875479
37 H 4.628566 4.589311 3.420720 3.862165 2.162798
38 C 3.647887 4.156471 3.662220 4.811348 2.399861
39 C 6.167009 5.705442 4.345367 3.827545 3.822752
40 H 4.255552 4.671623 4.032871 5.041318 2.721747
41 H 3.869673 4.574677 4.372675 5.638236 3.279626
42 H 4.265830 4.674120 4.031853 5.038902 2.722507
43 H 6.723743 6.157654 4.825368 4.063284 4.526929
44 O 6.681947 6.395082 5.059437 4.850356 4.189505
45 C 6.890608 6.411891 5.108987 4.521645 4.669117
46 H 7.149854 6.894760 5.570141 5.385278 4.654552
47 O 7.002799 6.401039 5.187939 4.365182 5.072407
48 O 7.597880 7.244633 5.957958 5.577067 5.283345
31 32 33 34 35
31 C 0.000000
32 H 2.164825 0.000000
33 C 2.407892 3.866618 0.000000
34 O 4.165651 4.485969 2.457440 0.000000
35 C 1.396552 3.414526 1.403956 3.726486 0.000000
36 H 1.084773 2.493869 3.392802 5.249918 2.148972
37 H 3.377393 4.948294 1.081875 2.749904 2.135104
38 C 5.045963 5.759145 2.841527 1.425087 4.245153
39 C 2.542128 4.704704 2.533478 4.990385 1.519305
40 H 5.095969 6.031037 2.822921 2.091166 4.160177
41 H 6.025328 6.507055 3.908332 2.021185 5.307752
42 H 5.096295 6.027029 2.828951 2.091421 4.168065
43 H 2.693955 4.781477 3.350830 5.767705 2.138654
44 O 3.717604 5.823320 2.802940 5.089392 2.437881
45 C 3.285730 5.289062 3.484689 5.793327 2.561626
46 H 4.248965 6.356792 3.276009 5.483582 2.974584
47 O 3.199856 4.918778 4.109878 6.286806 3.011606
48 O 4.417501 6.415923 4.041048 6.214946 3.466583
36 37 38 39 40
36 H 0.000000
37 H 4.271682 0.000000
38 C 6.110140 2.553550 0.000000
39 C 2.742439 2.694851 5.195374 0.000000
40 H 6.113345 2.340786 1.096060 4.924371 0.000000
41 H 7.102508 3.635532 1.090133 6.285351 1.783421
42 H 6.118576 2.347981 1.096082 4.957322 1.784532
43 H 2.521921 3.629276 6.078225 1.104076 5.919023
44 O 4.077060 2.410201 4.914902 1.413602 4.602572
45 C 3.270871 3.598201 5.975926 1.577804 5.458089
46 H 4.569310 2.769833 5.199693 1.853570 4.683212
47 O 2.893574 4.480407 6.697800 2.424135 6.220002
48 O 4.519185 3.823167 6.122506 2.395886 5.437457
41 42 43 44 45
41 H 0.000000
42 H 1.784581 0.000000
43 H 7.163582 5.757993 0.000000
44 O 5.972554 4.470755 2.077933 0.000000
45 C 7.033734 5.944445 2.152985 2.427906 0.000000
46 H 6.230556 4.874603 2.632587 0.995090 2.136407
47 O 7.733821 6.785576 2.654582 3.572771 1.251936
48 O 7.135474 6.075263 3.088754 2.549683 1.271694
46 47 48
46 H 0.000000
47 O 3.384959 0.000000
48 O 1.783734 2.273516 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 5.26D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.304160 4.405350 0.132354
2 6 0 0.751175 3.206038 -0.425603
3 6 0 2.122284 2.949467 -0.521760
4 6 0 3.043432 3.898417 -0.066875
5 6 0 2.593429 5.098899 0.485166
6 6 0 1.223819 5.353608 0.586640
7 1 0 -0.761494 4.598969 0.209056
8 1 0 0.047283 2.460451 -0.778836
9 1 0 4.105569 3.690062 -0.150242
10 1 0 3.312141 5.833389 0.835895
11 1 0 0.875016 6.287190 1.017789
12 7 0 2.586308 1.736604 -1.126178
13 1 0 2.883285 1.776106 -2.091656
14 6 0 2.781144 0.588569 -0.401451
15 7 0 3.310010 -0.465447 -1.110313
16 1 0 3.470827 -0.369855 -2.103857
17 6 0 3.574311 -1.728331 -0.511679
18 6 0 2.633759 -2.810555 -0.454234
19 6 0 4.788333 -2.051129 0.037302
20 6 0 3.152304 -3.924921 0.137886
21 1 0 1.622795 -2.739551 -0.833670
22 16 0 4.799714 -3.673987 0.637978
23 1 0 5.664726 -1.424092 0.118647
24 1 0 2.675343 -4.877949 0.317827
25 8 0 2.497697 0.515176 0.799149
26 1 0 0.728779 0.041402 1.177122
27 8 0 0.057929 -0.094374 1.876218
28 6 0 -1.160023 -0.427056 1.367657
29 6 0 -2.219257 -0.630556 2.250943
30 6 0 -1.397059 -0.566534 -0.016755
31 6 0 -3.495049 -0.957560 1.781624
32 1 0 -2.029427 -0.525688 3.315217
33 6 0 -2.671419 -0.892167 -0.480079
34 8 0 -0.297783 -0.353965 -0.819494
35 6 0 -3.738407 -1.083183 0.412188
36 1 0 -4.311263 -1.091956 2.483382
37 1 0 -2.871043 -1.005961 -1.537270
38 6 0 -0.469044 -0.483060 -2.228350
39 6 0 -5.131935 -1.375160 -0.118015
40 1 0 -1.202357 0.236621 -2.610004
41 1 0 0.504571 -0.276234 -2.672970
42 1 0 -0.787209 -1.495594 -2.502107
43 1 0 -5.620628 -2.086114 0.570975
44 8 0 -5.110411 -1.891182 -1.433891
45 6 0 -6.040486 -0.085274 -0.104084
46 1 0 -5.612817 -1.167127 -1.895990
47 8 0 -6.259741 0.453660 1.004438
48 8 0 -6.467264 0.259743 -1.251267
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1736612 0.0886226
0.0657498
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2802.7753298681 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3896
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.20D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 254
GePol: Fraction of low-weight points (<1% of avg) = 6.52%
GePol: Cavity surface area = 493.789 Ang**2
GePol: Cavity volume = 544.247 Ang**3
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.69D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 522 522 522 522 MxSgAt= 48 MxSgA2= 48.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:33:54 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Lowest energy guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999996 -0.000232 -0.000382 -0.002680 Ang= -0.31 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999828 0.001034 0.002245 0.018361 Ang= 2.12 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 1.45D-01
Max alpha theta= 7.736 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45536448.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1987.
Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 3328 2677.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271.
Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2013 88.
E= -1732.79233114756
DIIS: error= 2.41D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79233114756 IErMin= 1 ErrMin= 2.41D-04
ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 3.24D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 18.082 Goal= None Shift= 0.000
RMSDP=2.09D-05 MaxDP=1.24D-03 OVMax= 1.53D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.09D-05 CP: 1.00D+00
E= -1732.79235539919 Delta-E= -0.000024251629 Rises=F Damp=F
DIIS: error= 2.52D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79235539919 IErMin= 1 ErrMin= 2.41D-04
ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 3.24D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03
Coeff-Com: 0.398D+00 0.602D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.397D+00 0.603D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.09D-05 MaxDP=1.19D-03 DE=-2.43D-05 OVMax= 1.19D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 9.99D-06 CP: 1.00D+00 7.93D-01
E= -1732.79236405094 Delta-E= -0.000008651750 Rises=F Damp=F
DIIS: error= 1.39D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79236405094 IErMin= 3 ErrMin= 1.39D-04
ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-06 BMatP= 1.78D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
Coeff-Com: 0.153D-01 0.387D+00 0.598D+00
Coeff-En: 0.000D+00 0.308D+00 0.692D+00
Coeff: 0.153D-01 0.387D+00 0.598D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.14D-06 MaxDP=6.46D-04 DE=-8.65D-06 OVMax= 7.76D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.13D-06 CP: 1.00D+00 8.93D-01 5.81D-01
E= -1732.79236910763 Delta-E= -0.000005056696 Rises=F Damp=F
DIIS: error= 3.18D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79236910763 IErMin= 4 ErrMin= 3.18D-05
ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 7.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.116D-01 0.202D+00 0.357D+00 0.453D+00
Coeff: -0.116D-01 0.202D+00 0.357D+00 0.453D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=1.31D-04 DE=-5.06D-06 OVMax= 2.40D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 5.59D-07 CP: 1.00D+00 8.93D-01 6.41D-01 4.53D-01
E= -1732.79236956364 Delta-E= -0.000000456003 Rises=F Damp=F
DIIS: error= 4.95D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79236956364 IErMin= 5 ErrMin= 4.95D-06
ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 5.76D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.530D-02 0.575D-01 0.104D+00 0.192D+00 0.652D+00
Coeff: -0.530D-02 0.575D-01 0.104D+00 0.192D+00 0.652D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.35D-07 MaxDP=1.89D-05 DE=-4.56D-07 OVMax= 3.09D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.70D-07 CP: 1.00D+00 8.95D-01 6.36D-01 4.87D-01 7.70D-01
E= -1732.79236957353 Delta-E= -0.000000009897 Rises=F Damp=F
DIIS: error= 7.09D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79236957353 IErMin= 6 ErrMin= 7.09D-07
ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-10 BMatP= 1.18D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.153D-02 0.140D-01 0.256D-01 0.588D-01 0.280D+00 0.623D+00
Coeff: -0.153D-02 0.140D-01 0.256D-01 0.588D-01 0.280D+00 0.623D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=7.28D-08 MaxDP=5.05D-06 DE=-9.90D-09 OVMax= 7.71D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 5.72D-08 CP: 1.00D+00 8.95D-01 6.36D-01 4.91D-01 8.09D-01
CP: 7.80D-01
E= -1732.79236957407 Delta-E= -0.000000000537 Rises=F Damp=F
DIIS: error= 5.20D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79236957407 IErMin= 7 ErrMin= 5.20D-07
ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 6.97D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.291D-03 0.123D-02 0.250D-02 0.113D-01 0.854D-01 0.363D+00
Coeff-Com: 0.537D+00
Coeff: -0.291D-03 0.123D-02 0.250D-02 0.113D-01 0.854D-01 0.363D+00
Coeff: 0.537D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.88D-08 MaxDP=2.11D-06 DE=-5.37D-10 OVMax= 3.40D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.70D-08 CP: 1.00D+00 8.95D-01 6.36D-01 4.92D-01 8.13D-01
CP: 8.24D-01 6.26D-01
E= -1732.79236957422 Delta-E= -0.000000000149 Rises=F Damp=F
DIIS: error= 2.38D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79236957422 IErMin= 8 ErrMin= 2.38D-07
ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 1.69D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.344D-04-0.133D-02-0.228D-02-0.159D-02 0.129D-01 0.135D+00
Coeff-Com: 0.321D+00 0.537D+00
Coeff: 0.344D-04-0.133D-02-0.228D-02-0.159D-02 0.129D-01 0.135D+00
Coeff: 0.321D+00 0.537D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=9.64D-09 MaxDP=7.82D-07 DE=-1.49D-10 OVMax= 1.37D-06

Error on total polarization charges = 0.01265

SCF Done: E(RB3LYP) = -1732.79236957 A.U. after 8 cycles
NFock= 8 Conv=0.96D-08 -V/T= 2.0079
KE= 1.719248119780D+03 PE=-9.689135156945D+03 EE= 3.434319337722D+03
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 288
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.19451297D+01 5.14693514D-01-2.98161968D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000182574 -0.000076638 0.000095957
2 6 -0.000415631 0.000722470 0.000340005
3 6 0.000959256 -0.000526688 -0.000444154
4 6 -0.000083225 -0.000264005 -0.000217676
5 6 0.000100657 -0.000093134 0.000210394
6 6 -0.000046213 0.000037715 -0.000094518
7 1 0.000019459 -0.000034991 -0.000043786
8 1 -0.000599703 0.000033849 -0.000048707
9 1 0.000021059 -0.000043046 0.000039062
10 1 -0.000025020 0.000005945 0.000004294
11 1 -0.000006518 -0.000018314 -0.000041133
12 7 -0.001110519 -0.001030562 -0.000385467
13 1 0.000182632 -0.000516002 0.000653956
14 6 0.001566486 -0.003640704 -0.004352229
15 7 0.000870186 0.001178778 0.000504449
16 1 0.000098912 -0.000150886 0.000413578
17 6 -0.000582046 -0.000631866 0.000610769
18 6 0.000714181 0.000055241 0.000070659
19 6 -0.000132622 -0.000067064 0.000206962
20 6 0.000002660 0.000138766 0.000173056
21 1 0.000681525 0.000314713 -0.000613150
22 16 0.000169868 -0.000146432 -0.000086916
23 1 0.000022949 -0.000086829 -0.000056627
24 1 0.000049951 -0.000001019 -0.000110144
25 8 -0.002427144 0.003617061 0.002215325
26 1 0.000052539 -0.000914629 0.001723908
27 8 -0.000690146 0.001001550 -0.000868280
28 6 0.001055130 -0.000093060 0.000371706
29 6 -0.000102035 0.001999484 -0.001616768
30 6 -0.000274169 -0.000062014 -0.000252081
31 6 0.000530324 -0.000629665 0.000531161
32 1 -0.000049934 -0.000354447 0.000301145
33 6 0.000906647 0.001028305 0.000038829
34 8 -0.000216105 0.000424681 0.000121052
35 6 0.000118784 -0.001447241 0.000394096
36 1 -0.000170755 0.000346098 0.000371318
37 1 -0.000501021 -0.000590983 -0.000260600
38 6 0.000214135 -0.000425144 -0.000457834
39 6 0.001267341 0.003579225 0.002124108
40 1 0.000104052 0.000115484 0.000150200
41 1 -0.000010620 0.000416185 0.000487128
42 1 -0.000106711 0.000151267 0.000221547
43 1 -0.000605684 -0.001712129 -0.000955792
44 8 0.004801686 -0.001539710 -0.004527077
45 6 0.003506572 0.001145477 0.001135917
46 1 -0.004091174 0.001035320 0.000975914
47 8 -0.001716664 -0.002776887 -0.003499553
48 8 -0.003870762 0.000526476 0.004445996
-------------------------------------------------------------------
Cartesian Forces: Max 0.004801686 RMS 0.001323196
Leave Link 716 at Thu Oct 20 15:35:56 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:36:04 2022, MaxMem= 27487764480 cpu:
52.8 elap: 8.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.412875 1.431678 -0.788969
2 6 0 3.127880 0.951611 -1.048007
3 6 0 2.565805 -0.018650 -0.213368
4 6 0 3.294031 -0.516128 0.871859
5 6 0 4.581024 -0.038202 1.124636
6 6 0 5.141450 0.936285 0.295157
7 1 0 4.845493 2.188518 -1.436315
8 1 0 2.546579 1.331074 -1.881651
9 1 0 2.848661 -1.274279 1.508626
10 1 0 5.144281 -0.426714 1.967679
11 1 0 6.142444 1.307787 0.492814
12 7 0 1.264608 -0.543100 -0.503427
13 1 0 1.213172 -1.442988 -0.961357
14 6 0 0.121645 0.036107 -0.016571
15 7 0 -1.036552 -0.646020 -0.301120
16 1 0 -1.001584 -1.478106 -0.874117
17 6 0 -2.310177 -0.186123 0.132149
18 6 0 -3.146686 0.690100 -0.635717
19 6 0 -2.889714 -0.580759 1.309917
20 6 0 -4.337839 0.947008 -0.022001
21 1 0 -2.849331 1.108024 -1.589796
22 16 0 -4.460095 0.119673 1.504154
23 1 0 -2.478922 -1.240153 2.061159
24 1 0 -5.152603 1.569813 -0.363171
25 8 0 0.130018 1.085565 0.641515
26 1 0 0.138394 2.721427 -0.263522
27 8 0 0.185112 3.699958 -0.228674
28 6 0 0.132419 4.271494 -1.463572
29 6 0 0.194803 5.661709 -1.563436
30 6 0 0.002985 3.515577 -2.648951
31 6 0 0.133860 6.296718 -2.806326
32 1 0 0.286139 6.236853 -0.646401
33 6 0 -0.053365 4.153168 -3.887266
34 8 0 -0.059059 2.153701 -2.464340
35 6 0 0.011793 5.551208 -3.981872
36 1 0 0.193559 7.378898 -2.861304
37 1 0 -0.167499 3.586520 -4.802891
38 6 0 -0.187889 1.331952 -3.620807
39 6 0 -0.012467 6.225311 -5.343078
40 1 0 0.665899 1.455936 -4.297017
41 1 0 -0.215976 0.305671 -3.255402
42 1 0 -1.112653 1.552176 -4.166651
43 1 0 -0.598634 7.155179 -5.259634
44 8 0 -0.563121 5.392518 -6.349289
45 6 0 1.433673 6.660347 -5.799109
46 1 0 0.225826 5.319428 -6.944215
47 8 0 2.045676 7.485757 -5.093121
48 8 0 1.808512 6.114774 -6.880994
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395986 0.000000
3 C 2.417941 1.397841 0.000000
4 C 2.793584 2.422344 1.398397 0.000000
5 C 2.418824 2.794948 2.419039 1.395944 0.000000
6 C 1.396984 2.420493 2.793644 2.419720 1.397047
7 H 1.085828 2.151956 3.400614 3.879409 3.403924
8 H 2.164979 1.084834 2.145995 3.398920 3.879645
9 H 3.879164 3.401312 2.149855 1.085643 2.162502
10 H 3.404069 3.880723 3.401767 2.152264 1.085781
11 H 2.156323 3.404201 3.879495 3.403498 2.156135
12 N 3.727314 2.450002 1.432583 2.451673 3.728824
13 H 4.304826 3.067201 2.101866 2.923991 4.203239
14 C 4.578086 3.307485 2.452681 3.340405 4.603687
15 N 5.852442 4.522473 3.657631 4.488508 5.827468
16 H 6.147395 4.794397 3.910609 4.735625 6.101955
17 C 6.976043 5.679760 4.891077 5.662440 6.963876
18 C 7.597393 6.293533 5.771764 6.723883 7.959068
19 C 7.860218 6.642244 5.692016 6.199579 7.492704
20 C 8.797621 7.535892 6.973479 7.822096 9.046078
21 H 7.313392 6.003753 5.699793 6.814581 7.993257
22 S 9.257935 8.048790 7.234106 7.805800 9.050458
23 H 7.922044 6.775469 5.666993 5.938488 7.222506
24 H 9.575946 8.331721 7.881590 8.787609 9.977112
25 O 4.528680 3.443778 2.807699 3.553795 4.616028
26 H 4.495635 3.561558 3.660992 4.661427 5.411054
27 O 4.830425 4.109088 4.415426 5.352750 5.927001
28 C 5.180922 4.490781 5.088194 6.194462 6.712853
29 C 6.023710 5.572578 6.301652 7.328134 7.678128
30 C 5.220086 4.347633 4.999087 6.283449 6.915761
31 C 6.785890 6.373853 7.247183 8.362451 8.681068
32 H 6.335612 6.014197 6.672010 7.546872 7.807620
33 C 6.078918 5.332137 6.145051 7.460339 8.010263
34 O 4.829739 3.688849 4.083613 5.431522 6.262233
35 C 6.821633 6.282822 7.193603 8.434711 8.842839
36 H 7.580674 7.294403 8.207487 9.267193 9.494785
37 H 6.460243 5.648134 6.444526 7.811318 8.415620
38 C 5.403358 4.214058 4.584495 5.976890 6.865791
39 C 7.956285 7.491417 8.482244 9.747070 10.107576
40 H 5.132915 4.107525 4.739223 6.124818 6.852370
41 H 5.364462 4.058474 4.134908 5.479944 6.504937
42 H 6.477246 5.297994 5.623788 7.005950 7.933788
43 H 8.823861 8.373110 9.324286 10.563948 10.923942
44 O 8.447836 7.838924 8.759020 10.096271 10.574238
45 C 7.830461 7.617938 8.780162 9.973191 10.134823
46 H 8.398395 7.890819 8.903645 10.225391 10.619714
47 O 7.796231 7.760746 8.966530 10.058307 10.084565
48 O 8.113375 7.900805 9.091184 10.309333 10.470724
6 7 8 9 10
6 C 0.000000
7 H 2.157237 0.000000
8 H 3.409942 2.493700 0.000000
9 H 3.408223 4.964976 4.286385 0.000000
10 H 2.157570 4.303010 4.965402 2.489773 0.000000
11 H 1.085851 2.485821 4.309161 4.306733 2.485971
12 N 4.225662 4.599430 2.656215 2.663119 4.601280
13 H 4.761422 5.158215 3.212528 2.967171 5.006564
14 C 5.109396 5.381755 3.322013 3.388208 5.420177
15 N 6.405228 6.627347 4.387005 4.331831 6.587734
16 H 6.703235 6.924487 4.636387 4.532482 6.852218
17 C 7.537448 7.700820 5.472236 5.449072 7.680885
18 C 8.343880 8.170750 5.863145 6.663420 8.761568
19 C 8.235943 8.662801 6.587450 5.783545 8.062348
20 C 9.484599 9.374178 7.141500 7.676112 9.785526
21 H 8.211889 7.771830 5.408399 6.909609 8.883067
22 S 9.711755 9.975994 7.875573 7.440499 9.631066
23 H 8.119465 8.811082 6.885683 5.356267 7.667049
24 H 10.334518 10.074540 7.851126 8.695556 10.744524
25 O 5.025604 5.269686 3.502343 3.702939 5.402641
26 H 5.341294 4.880187 3.217263 5.143124 6.320440
27 O 5.698910 5.045989 3.731015 5.903875 6.815185
28 C 6.269541 5.152922 3.827406 6.853286 7.678894
29 C 7.088957 5.805871 4.938270 8.036694 8.604359
30 C 6.459438 5.165410 3.439575 6.951693 7.955366
31 C 7.964256 6.399509 5.597665 9.127373 9.648833
32 H 7.249592 6.148227 5.540948 8.223610 8.650901
33 C 7.404532 5.819435 4.329714 8.185022 9.070349
34 O 6.011840 5.011256 2.793850 5.999195 7.305894
35 C 8.118120 6.414998 5.352159 9.207641 9.872950
36 H 8.715052 7.114150 6.562972 10.051036 10.428629
37 H 7.822964 6.198252 4.581146 8.518206 9.495350
38 C 6.625193 5.553436 3.240676 6.505702 7.921876
39 C 9.291197 7.426861 6.517956 10.553471 11.148482
40 H 6.433401 5.117548 3.063746 6.776726 7.927590
41 H 6.458031 5.698479 3.251209 5.880834 7.519928
42 H 7.707195 6.584769 4.319733 7.475936 8.983053
43 H 10.123186 8.302049 7.431241 11.346759 11.945720
44 O 9.825924 7.978473 6.791564 10.855103 11.645164
45 C 9.146178 7.118409 6.707175 10.879498 11.149801
46 H 9.786921 7.840975 6.849995 11.036610 11.688936
47 O 9.028451 7.019398 6.960213 10.998458 11.048233
48 O 9.456340 7.367718 6.958589 11.227900 11.498584
11 12 13 14 15
11 H 0.000000
12 N 5.311456 0.000000
13 H 5.829159 1.011012 0.000000
14 C 6.174679 1.370720 2.066828 0.000000
15 N 7.482358 2.312327 2.476354 1.373931 0.000000
16 H 7.788892 2.479370 2.216752 2.071201 1.010899
17 C 8.591197 3.648353 3.897366 2.446480 1.421742
18 C 9.377796 4.582335 4.864614 3.390138 2.519889
19 C 9.263592 4.532993 4.768207 3.347892 2.456401
20 C 10.499120 5.817181 6.116224 4.551567 3.676158
21 H 9.231966 4.564088 4.838029 3.528561 2.832583
22 S 10.716728 6.102612 6.380174 4.828243 3.945370
23 H 9.125769 4.590970 4.775804 3.564934 2.830863
24 H 11.330466 6.757563 7.068089 5.503642 4.675002
25 O 6.018369 2.291448 3.183709 1.238752 2.290815
26 H 6.214423 3.461654 4.357118 2.696703 3.566737
27 O 6.460096 4.386837 5.295624 3.670534 4.515002
28 C 6.980789 5.038258 5.837428 4.475760 5.186496
29 C 7.652401 6.384963 7.202520 5.834855 6.549590
30 C 7.241408 4.761073 5.375862 4.364655 4.889974
31 C 8.478021 7.305137 8.029438 6.854059 7.473121
32 H 7.738851 6.851686 7.741999 6.234821 7.017313
33 C 8.103663 5.936527 6.440654 5.653592 6.071188
34 O 6.922354 3.587479 4.100452 3.241671 3.670620
35 C 8.695650 7.128093 7.712691 6.793527 7.283722
36 H 9.137710 8.334553 9.081580 7.874913 8.512757
37 H 8.547075 6.131075 6.477622 5.966397 6.239840
38 C 7.549542 3.917093 4.090958 3.842595 3.956378
39 C 9.804214 8.418107 8.916529 8.166756 8.584014
40 H 7.277154 4.329656 4.453077 4.542504 4.825324
41 H 7.448683 3.238195 3.219149 3.267519 3.210428
42 H 8.625936 4.843631 4.965318 4.587496 4.447493
43 H 10.617193 9.238867 9.781938 8.870721 9.254045
44 O 10.414605 8.529141 8.883083 8.322461 8.559698
45 C 9.508456 8.942174 9.440154 8.890428 9.471690
46 H 10.315476 8.771092 9.082936 8.713013 9.017256
47 O 9.281891 9.281051 9.873552 9.217946 9.929210
48 O 9.811378 9.235609 9.618539 9.322876 9.853805
16 17 18 19 20
16 H 0.000000
17 C 2.096237 0.000000
18 C 3.059316 1.434270 0.000000
19 C 3.023288 1.370670 2.338078 0.000000
20 C 4.211636 2.327908 1.364366 2.491012 0.000000
21 H 3.257980 2.220495 1.083212 3.355883 2.167848
22 S 4.491144 2.568668 2.574777 1.730443 1.740281
23 H 3.294692 2.204662 3.383035 1.080701 3.546660
24 H 5.175117 3.377578 2.207233 3.541871 1.080798
25 O 3.185918 2.798427 3.538997 3.513144 4.518982
26 H 4.394139 3.821767 3.880279 4.748640 4.821157
27 O 5.351373 4.632309 4.508415 5.490570 5.298918
28 C 5.889934 5.327565 4.925877 6.353731 5.754437
29 C 7.272102 6.583849 6.061610 7.532517 6.719321
30 C 5.394077 5.175695 4.685815 6.389078 5.686930
31 C 8.091387 7.525634 6.848919 8.566513 7.507860
32 H 7.825004 6.971486 6.523103 7.771297 7.053617
33 C 6.456736 6.330746 5.668691 7.580611 6.601247
34 O 4.075191 4.157411 3.875491 5.452971 5.072384
35 C 7.752182 7.431936 6.693513 8.603650 7.469842
36 H 9.155534 8.512285 7.800673 9.500621 8.364474
37 H 6.463853 6.571037 5.884739 7.883089 6.871366
38 C 4.012833 4.570923 4.251731 5.938885 5.506511
39 C 8.960614 8.738654 7.913352 9.943012 8.653508
40 H 4.806802 5.583091 5.341108 6.944654 6.600922
41 H 3.077264 4.012860 3.949632 5.364398 5.277873
42 H 4.476128 4.789095 4.165089 6.140045 5.286414
43 H 9.691684 9.267978 8.346882 10.404460 8.941804
44 O 8.796319 8.728257 7.837886 9.987818 8.604977
45 C 9.819391 9.801551 9.126016 11.030120 9.966322
46 H 9.195602 9.317582 8.520662 10.613647 9.373481
47 O 10.365165 10.253519 9.644171 11.420406 10.450874
48 O 10.081222 10.288298 9.642851 11.575600 10.560740
21 22 23 24 25
21 H 0.000000
22 S 3.625455 0.000000
23 H 4.356674 2.466663 0.000000
24 H 2.650079 2.463610 4.574041 0.000000
25 O 3.722334 4.769301 3.772389 5.399071 0.000000
26 H 3.645349 5.571346 5.286643 5.415790 1.869547
27 O 4.216470 6.115479 6.061774 5.748635 2.755960
28 C 4.349059 6.865581 7.044224 6.036673 3.818579
29 C 5.477545 7.860811 8.241492 6.839517 5.080069
30 C 3.879926 6.978505 7.138765 5.965809 4.092464
31 C 6.107530 8.822729 9.344702 7.500622 6.248499
32 H 6.084904 8.035640 8.419148 7.172265 5.312144
33 C 4.729556 8.047097 8.387789 6.715296 5.472995
34 O 3.105460 6.265407 6.152570 5.540760 3.289833
35 C 5.800857 8.921650 9.425734 7.457713 6.428970
36 H 7.085181 9.664888 10.279146 8.280555 7.202765
37 H 4.864067 8.379990 8.703714 6.973485 5.998737
38 C 3.355357 6.781341 6.644493 5.942823 4.281256
39 C 6.951371 10.195332 10.799967 8.537806 7.890034
40 H 4.450498 7.855890 7.588491 7.024463 4.981309
41 H 3.217541 6.379695 5.981331 5.859465 3.989224
42 H 3.139029 6.739099 6.960561 5.548690 4.988027
43 H 7.423034 10.495621 11.296508 8.712652 8.496747
44 O 6.799737 10.230634 10.881096 8.456360 8.240244
45 C 8.178676 11.439168 11.811440 9.941931 8.617387
46 H 7.474110 10.971338 11.464752 9.289632 8.687812
47 O 8.769827 11.836735 12.157188 10.449213 8.804445
48 O 8.646377 12.064302 12.346625 10.563892 9.203175
26 27 28 29 30
26 H 0.000000
27 O 0.980266 0.000000
28 C 1.960323 1.361765 0.000000
29 C 3.215310 2.372794 1.395192 0.000000
30 C 2.517793 2.434114 1.411838 2.412679 0.000000
31 C 4.387320 3.659245 2.429921 1.397042 2.788663
32 H 3.539300 2.573041 2.134018 1.086317 3.390535
33 C 3.901048 3.694262 2.433682 2.781631 1.393959
34 O 2.281425 2.729237 2.350160 3.630729 1.375731
35 C 4.674378 4.188515 2.827375 2.427867 2.433218
36 H 5.333250 4.523872 3.407837 2.152488 3.873844
37 H 4.631180 4.589190 3.422016 3.864161 2.161841
38 C 3.648076 4.153691 3.660214 4.808952 2.397739
39 C 6.172670 5.707326 4.346143 3.827049 3.821154
40 H 4.260142 4.670996 4.029935 5.038147 2.719871
41 H 3.861709 4.565429 4.365752 5.631930 3.274022
42 H 4.262239 4.669564 4.031319 5.037304 2.720847
43 H 6.720305 6.153322 4.822879 4.064711 4.519327
44 O 6.683068 6.394258 5.060701 4.852968 4.187587
45 C 6.916326 6.430595 5.118277 4.524710 4.675462
46 H 7.168606 6.908172 5.580711 5.391744 4.663993
47 O 7.047098 6.438697 5.212069 4.383099 5.090077
48 O 7.622010 7.260863 5.962837 5.575460 5.284500
31 32 33 34 35
31 C 0.000000
32 H 2.166113 0.000000
33 C 2.407964 3.867843 0.000000
34 O 4.161581 4.482878 2.454103 0.000000
35 C 1.397352 3.416246 1.402751 3.721690 0.000000
36 H 1.085220 2.493719 3.393951 5.246340 2.151549
37 H 3.379684 4.950400 1.082814 2.744731 2.136871
38 C 5.041409 5.755853 2.836963 1.424529 4.239382
39 C 2.541972 4.706174 2.532753 4.986713 1.519173
40 H 5.092975 6.027303 2.821400 2.090728 4.159137
41 H 6.018031 6.499071 3.902426 2.016337 5.300500
42 H 5.090674 6.024531 2.822288 2.090396 4.158219
43 H 2.700412 4.786237 3.345561 5.754963 2.139631
44 O 3.722357 5.827269 2.803104 5.082995 2.441387
45 C 3.283061 5.295902 3.486025 5.801620 2.560134
46 H 4.252726 6.364571 3.283755 5.492929 2.979096
47 O 3.209094 4.942575 4.119006 6.306443 3.018947
48 O 4.409137 6.418931 4.034463 6.219707 3.456981
36 37 38 39 40
36 H 0.000000
37 H 4.275776 0.000000
38 C 6.106383 2.545745 0.000000
39 C 2.744524 2.697972 5.190564 0.000000
40 H 6.112762 2.343042 1.096170 4.929641 0.000000
41 H 7.096026 3.627815 1.089753 6.280282 1.784874
42 H 6.112350 2.331668 1.096190 4.942933 1.785919
43 H 2.535667 3.623510 6.063369 1.102366 5.916676
44 O 4.084643 2.410289 4.906486 1.417471 4.606407
45 C 3.268776 3.606192 5.980490 1.577511 5.470983
46 H 4.573032 2.782615 5.207319 1.855006 4.704030
47 O 2.902200 4.492931 6.710130 2.426347 6.236691
48 O 4.512648 3.822983 6.122894 2.386078 5.448603
41 42 43 44 45
41 H 0.000000
42 H 1.785547 0.000000
43 H 7.146967 5.731708 0.000000
44 O 5.963946 4.451306 2.072579 0.000000
45 C 7.040860 5.936507 2.160130 2.428430 0.000000
46 H 6.240216 4.868119 2.624410 0.990816 2.137341
47 O 7.748931 6.785336 2.670091 3.572874 1.246703
48 O 7.140669 6.059552 3.083116 2.535549 1.268318
46 47 48
46 H 0.000000
47 O 3.381034 0.000000
48 O 1.772419 2.265466 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 8.60D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.339660 4.399534 0.085099
2 6 0 0.793165 3.199114 -0.464537
3 6 0 2.164498 2.934758 -0.523863
4 6 0 3.080722 3.876201 -0.044558
5 6 0 2.624136 5.078135 0.499080
6 6 0 1.253589 5.340798 0.565018
7 1 0 -0.726280 4.600551 0.133943
8 1 0 0.096094 2.455057 -0.835126
9 1 0 4.143371 3.661603 -0.102398
10 1 0 3.337898 5.807457 0.869965
11 1 0 0.899322 6.275813 0.988472
12 7 0 2.632569 1.722460 -1.126803
13 1 0 2.980603 1.774161 -2.074614
14 6 0 2.796100 0.567697 -0.406628
15 7 0 3.348669 -0.476114 -1.108633
16 1 0 3.552697 -0.367420 -2.092744
17 6 0 3.590429 -1.743833 -0.512151
18 6 0 2.639369 -2.817405 -0.504405
19 6 0 4.783679 -2.083791 0.070361
20 6 0 3.127737 -3.944610 0.089227
21 1 0 1.640718 -2.727477 -0.914230
22 16 0 4.760381 -3.715358 0.646450
23 1 0 5.663097 -1.466434 0.186155
24 1 0 2.636555 -4.895585 0.239258
25 8 0 2.484185 0.473315 0.788491
26 1 0 0.713761 0.068964 1.232682
27 8 0 0.029086 -0.056839 1.922837
28 6 0 -1.188709 -0.372561 1.401589
29 6 0 -2.259986 -0.574728 2.272253
30 6 0 -1.410308 -0.517982 0.014854
31 6 0 -3.526526 -0.910949 1.787941
32 1 0 -2.079731 -0.469068 3.338287
33 6 0 -2.676658 -0.849591 -0.464224
34 8 0 -0.302896 -0.309488 -0.774326
35 6 0 -3.750626 -1.049773 0.415680
36 1 0 -4.347747 -1.054485 2.482704
37 1 0 -2.856998 -0.978820 -1.524065
38 6 0 -0.458455 -0.438703 -2.184428
39 6 0 -5.131890 -1.372740 -0.128090
40 1 0 -1.185459 0.282932 -2.574678
41 1 0 0.522572 -0.233773 -2.612392
42 1 0 -0.774606 -1.451336 -2.460573
43 1 0 -5.609795 -2.100477 0.548087
44 8 0 -5.086426 -1.891570 -1.446412
45 6 0 -6.064855 -0.100689 -0.130094
46 1 0 -5.604522 -1.187089 -1.912243
47 8 0 -6.318443 0.439995 0.964266
48 8 0 -6.478847 0.221268 -1.284903
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1736403 0.0881771
0.0655507
Leave Link 202 at Thu Oct 20 15:36:04 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2801.1139600143 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3900
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.13D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 243
GePol: Fraction of low-weight points (<1% of avg) = 6.23%
GePol: Cavity surface area = 493.118 Ang**2
GePol: Cavity volume = 543.516 Ang**3
Leave Link 301 at Thu Oct 20 15:36:05 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 521 522 522 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:36:11 2022, MaxMem= 27487764480 cpu:
33.3 elap: 6.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:36:12 2022, MaxMem= 27487764480 cpu:
2.7 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999996 0.000729 0.001487 0.002324 Ang= 0.33 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84736430439
Leave Link 401 at Thu Oct 20 15:36:15 2022, MaxMem= 27487764480 cpu:
27.6 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45630000.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3409.
Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3043 550.
Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 961.
Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3414 1139.
E= -1732.78732244924
DIIS: error= 1.91D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.78732244924 IErMin= 1 ErrMin= 1.91D-03
ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 2.91D-03
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.893 Goal= None Shift= 0.000
GapD= 1.893 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.88D-04 MaxDP=8.10D-03 OVMax= 1.11D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.87D-04 CP: 1.00D+00
E= -1732.79284031937 Delta-E= -0.005517870127 Rises=F Damp=F
DIIS: error= 2.82D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79284031937 IErMin= 2 ErrMin= 2.82D-04
ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 2.91D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
Coeff-Com: -0.690D-01 0.107D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.688D-01 0.107D+01
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.67D-05 MaxDP=9.91D-04 DE=-5.52D-03 OVMax= 2.34D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.19D-05 CP: 1.00D+00 1.08D+00
E= -1732.79289333697 Delta-E= -0.000053017599 Rises=F Damp=F
DIIS: error= 1.33D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79289333697 IErMin= 3 ErrMin= 1.33D-04
ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 3.63D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
Coeff-Com: -0.402D-01 0.537D+00 0.503D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.401D-01 0.536D+00 0.504D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.23D-05 MaxDP=7.56D-04 DE=-5.30D-05 OVMax= 1.62D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 9.52D-06 CP: 1.00D+00 1.09D+00 6.49D-01
E= -1732.79291025864 Delta-E= -0.000016921670 Rises=F Damp=F
DIIS: error= 7.89D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79291025864 IErMin= 4 ErrMin= 7.89D-05
ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 2.41D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D-01 0.127D+00 0.309D+00 0.575D+00
Coeff: -0.110D-01 0.127D+00 0.309D+00 0.575D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=4.34D-06 MaxDP=2.79D-04 DE=-1.69D-05 OVMax= 4.78D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 2.69D-06 CP: 1.00D+00 1.09D+00 7.46D-01 7.24D-01
E= -1732.79291388830 Delta-E= -0.000003629664 Rises=F Damp=F
DIIS: error= 2.74D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79291388830 IErMin= 5 ErrMin= 2.74D-05
ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 4.65D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.187D-02 0.142D-01 0.113D+00 0.293D+00 0.582D+00
Coeff: -0.187D-02 0.142D-01 0.113D+00 0.293D+00 0.582D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.40D-06 MaxDP=1.37D-04 DE=-3.63D-06 OVMax= 2.13D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 9.89D-07 CP: 1.00D+00 1.09D+00 7.60D-01 7.55D-01 6.69D-01
E= -1732.79291410764 Delta-E= -0.000000219341 Rises=F Damp=F
DIIS: error= 1.15D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79291410764 IErMin= 6 ErrMin= 1.15D-05
ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-08 BMatP= 3.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.448D-03-0.105D-01 0.224D-01 0.919D-01 0.357D+00 0.539D+00
Coeff: 0.448D-03-0.105D-01 0.224D-01 0.919D-01 0.357D+00 0.539D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.48D-07 MaxDP=4.88D-05 DE=-2.19D-07 OVMax= 7.38D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 3.03D-07 CP: 1.00D+00 1.09D+00 7.63D-01 7.68D-01 7.23D-01
CP: 5.85D-01
E= -1732.79291415792 Delta-E= -0.000000050275 Rises=F Damp=F
DIIS: error= 3.53D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79291415792 IErMin= 7 ErrMin= 3.53D-06
ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-09 BMatP= 6.84D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.430D-03-0.754D-02 0.139D-02 0.233D-01 0.149D+00 0.310D+00
Coeff-Com: 0.524D+00
Coeff: 0.430D-03-0.754D-02 0.139D-02 0.233D-01 0.149D+00 0.310D+00
Coeff: 0.524D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=1.42D-05 DE=-5.03D-08 OVMax= 2.23D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.12D-07 CP: 1.00D+00 1.09D+00 7.64D-01 7.68D-01 7.36D-01
CP: 6.26D-01 6.32D-01
E= -1732.79291416304 Delta-E= -0.000000005121 Rises=F Damp=F
DIIS: error= 7.89D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79291416304 IErMin= 8 ErrMin= 7.89D-07
ErrMax= 7.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 6.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.199D-03-0.322D-02-0.131D-02 0.459D-02 0.508D-01 0.124D+00
Coeff-Com: 0.288D+00 0.538D+00
Coeff: 0.199D-03-0.322D-02-0.131D-02 0.459D-02 0.508D-01 0.124D+00
Coeff: 0.288D+00 0.538D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.31D-08 MaxDP=3.24D-06 DE=-5.12D-09 OVMax= 4.91D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 3.88D-08 CP: 1.00D+00 1.09D+00 7.64D-01 7.69D-01 7.37D-01
CP: 6.36D-01 6.99D-01 7.59D-01
E= -1732.79291416343 Delta-E= -0.000000000392 Rises=F Damp=F
DIIS: error= 2.22D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79291416343 IErMin= 9 ErrMin= 2.22D-07
ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.308D-04-0.377D-03-0.985D-03-0.174D-02 0.129D-02 0.120D-01
Coeff-Com: 0.624D-01 0.288D+00 0.639D+00
Coeff: 0.308D-04-0.377D-03-0.985D-03-0.174D-02 0.129D-02 0.120D-01
Coeff: 0.624D-01 0.288D+00 0.639D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.68D-08 MaxDP=1.12D-06 DE=-3.92D-10 OVMax= 1.61D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 1.08D-08 CP: 1.00D+00 1.09D+00 7.64D-01 7.69D-01 7.38D-01
CP: 6.38D-01 7.07D-01 8.23D-01 7.54D-01
E= -1732.79291416348 Delta-E= -0.000000000053 Rises=F Damp=F
DIIS: error= 6.53D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79291416348 IErMin=10 ErrMin= 6.53D-08
ErrMax= 6.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-12 BMatP= 6.21D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.124D-05 0.870D-04-0.406D-03-0.132D-02-0.371D-02-0.429D-02
Coeff-Com: 0.789D-02 0.104D+00 0.332D+00 0.565D+00
Coeff: -0.124D-05 0.870D-04-0.406D-03-0.132D-02-0.371D-02-0.429D-02
Coeff: 0.789D-02 0.104D+00 0.332D+00 0.565D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.44D-09 MaxDP=3.42D-07 DE=-5.28D-11 OVMax= 5.63D-07

Error on total polarization charges = 0.01262

SCF Done: E(RB3LYP) = -1732.79291416 A.U. after 10 cycles
NFock= 10 Conv=0.54D-08 -V/T= 2.0079
KE= 1.719277687840D+03 PE=-9.685861742577D+03 EE= 3.432677180559D+03
Leave Link 502 at Thu Oct 20 15:38:15 2022, MaxMem= 27487764480 cpu:
857.6 elap: 119.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 287
Leave Link 701 at Thu Oct 20 15:38:20 2022, MaxMem= 27487764480 cpu:
35.2 elap: 4.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:38:20 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:38:49 2022, MaxMem= 27487764480 cpu:
225.7 elap: 29.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.21080806D+01 5.78197152D-01-2.90803623D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000019393 0.000013867 0.000031722
2 6 -0.000517902 0.001177587 0.000642143
3 6 0.000865655 -0.001192133 -0.001221550
4 6 -0.000040664 -0.000148629 -0.000137118
5 6 0.000051120 0.000042923 -0.000077550
6 6 0.000009334 -0.000026891 0.000027897
7 1 0.000028654 -0.000004989 0.000004895
8 1 -0.000102706 -0.000047667 0.000048240
9 1 0.000014723 0.000001169 0.000027847
10 1 0.000000414 0.000003521 0.000005701
11 1 0.000010820 -0.000008867 -0.000002014
12 7 0.000098017 0.000862440 0.000367306
13 1 0.000021618 -0.000283884 0.000673869
14 6 0.000112745 -0.001793664 -0.000087305
15 7 -0.000067611 0.000725329 0.000577669
16 1 -0.000083574 -0.000133507 0.000265538
17 6 -0.000738454 -0.001079118 -0.000859502
18 6 0.000409902 0.000823056 0.000362773
19 6 0.000019888 -0.000020852 -0.000165271
20 6 -0.000017797 0.000054933 0.000046535
21 1 0.000143645 -0.000037013 -0.000043672
22 16 -0.000082475 0.000010153 -0.000075979
23 1 -0.000017026 0.000024193 0.000009786
24 1 -0.000016505 -0.000002958 0.000015002
25 8 -0.000123722 0.001157604 -0.001020166
26 1 0.000051572 -0.000136164 0.000540078
27 8 0.000198811 0.000172219 -0.000367930
28 6 -0.000308873 -0.000252376 -0.000145025
29 6 -0.000081098 0.000228980 -0.000094757
30 6 0.000163702 0.000272081 0.000617635
31 6 0.000086199 -0.000025910 -0.000024656
32 1 0.000035127 -0.000047136 0.000010971
33 6 -0.000095015 0.000504625 -0.000287847
34 8 -0.000038617 -0.000306800 0.000180303
35 6 0.000107487 -0.000274225 0.000169654
36 1 0.000037103 0.000036346 0.000025531
37 1 -0.000056419 0.000095857 0.000159150
38 6 -0.000026252 -0.000549244 -0.000041681
39 6 0.000281468 0.001420647 0.000917097
40 1 -0.000034310 0.000019097 0.000078131
41 1 -0.000010675 -0.000090084 -0.000042651
42 1 0.000014148 -0.000046218 0.000073318
43 1 -0.000116119 -0.000492588 -0.000199302
44 8 0.002091268 -0.000476545 -0.000747408
45 6 -0.001387796 -0.000735350 -0.001379333
46 1 -0.001093715 0.000598753 -0.000427793
47 8 0.000964919 0.001313410 0.001456573
48 8 -0.000741620 -0.001345981 0.000113144
-------------------------------------------------------------------
Cartesian Forces: Max 0.002091268 RMS 0.000534836
Leave Link 716 at Thu Oct 20 15:38:49 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:38:52 2022, MaxMem= 27487764480 cpu:
15.8 elap: 2.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.342407 1.550734 -0.752419
2 6 0 3.071802 1.041200 -1.025951
3 6 0 2.535435 0.037867 -0.213797
4 6 0 3.274984 -0.464660 0.861224
5 6 0 4.548191 0.042241 1.127436
6 6 0 5.082733 1.050363 0.321402
7 1 0 4.755751 2.333429 -1.381379
8 1 0 2.478852 1.424135 -1.849752
9 1 0 2.849710 -1.249118 1.479666
10 1 0 5.120644 -0.349698 1.962616
11 1 0 6.073029 1.444307 0.529344
12 7 0 1.250522 -0.517820 -0.520574
13 1 0 1.228109 -1.427928 -0.960277
14 6 0 0.092399 0.020625 -0.024952
15 7 0 -1.048330 -0.688024 -0.313205
16 1 0 -0.992172 -1.524388 -0.878104
17 6 0 -2.332573 -0.261489 0.123921
18 6 0 -3.187699 0.599001 -0.640895
19 6 0 -2.906187 -0.679625 1.296221
20 6 0 -4.386996 0.822539 -0.029767
21 1 0 -2.895000 1.032524 -1.589514
22 16 0 -4.494383 -0.019953 1.489192
23 1 0 -2.482625 -1.335855 2.043106
24 1 0 -5.215613 1.427741 -0.369285
25 8 0 0.068682 1.078755 0.621866
26 1 0 0.245876 2.705054 -0.270509
27 8 0 0.355020 3.679384 -0.234511
28 6 0 0.277043 4.258752 -1.463625
29 6 0 0.414265 5.644255 -1.563487
30 6 0 0.044351 3.518016 -2.642947
31 6 0 0.322796 6.288757 -2.798849
32 1 0 0.586183 6.206262 -0.649767
33 6 0 -0.042908 4.166064 -3.874504
34 8 0 -0.079787 2.159644 -2.461081
35 6 0 0.092130 5.558504 -3.967935
36 1 0 0.438026 7.366735 -2.851979
37 1 0 -0.242473 3.612302 -4.783356
38 6 0 -0.305057 1.350631 -3.612483
39 6 0 0.022326 6.243158 -5.322744
40 1 0 0.519871 1.437281 -4.329082
41 1 0 -0.364826 0.325457 -3.248423
42 1 0 -1.243762 1.618259 -4.111299
43 1 0 -0.517820 7.195528 -5.205277
44 8 0 -0.623855 5.443632 -6.301597
45 6 0 1.460202 6.601674 -5.862010
46 1 0 0.119137 5.348819 -6.946463
47 8 0 2.142523 7.423832 -5.219243
48 8 0 1.753521 5.999396 -6.938744
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396024 0.000000
3 C 2.417443 1.397842 0.000000
4 C 2.793752 2.422876 1.398262 0.000000
5 C 2.419040 2.795482 2.418700 1.396020 0.000000
6 C 1.396977 2.420597 2.792904 2.419641 1.397046
7 H 1.085843 2.152178 3.400391 3.879593 3.403936
8 H 2.166334 1.084839 2.145061 3.398641 3.880134
9 H 3.879371 3.401911 2.150096 1.085680 2.162524
10 H 3.404220 3.881223 3.401512 2.152381 1.085746
11 H 2.156223 3.404234 3.878776 3.403433 2.156069
12 N 3.727254 2.450104 1.433144 2.451660 3.728837
13 H 4.314452 3.082226 2.101165 2.904385 4.188423
14 C 4.575261 3.304605 2.450385 3.339110 4.602450
15 N 5.853631 4.524789 3.657892 4.485557 5.824927
16 H 6.158726 4.808324 3.914838 4.728309 6.096895
17 C 6.971907 5.676837 4.888883 5.659469 6.960187
18 C 7.590832 6.286904 5.766416 6.719674 7.954934
19 C 7.855797 6.640035 5.692644 6.200186 7.491150
20 C 8.789481 7.528205 6.969192 7.820274 9.043537
21 H 7.304063 5.993364 5.689602 6.805614 7.985210
22 S 9.250986 8.043578 7.233385 7.807380 9.050021
23 H 7.920127 6.776515 5.671123 5.941875 7.222878
24 H 9.566486 8.322371 7.876209 8.785531 9.974550
25 O 4.513995 3.425703 2.804755 3.566482 4.625577
26 H 4.283253 3.365258 3.515563 4.528069 5.249261
27 O 4.549575 3.868759 4.244441 5.186514 5.715452
28 C 4.936229 4.284259 4.947552 6.058316 6.537222
29 C 5.731059 5.342243 6.144315 7.168108 7.464112
30 C 5.090931 4.232582 4.921149 6.211112 6.825055
31 C 6.541713 6.183611 7.117014 8.229228 8.502273
32 H 5.982783 5.744361 6.483729 7.349418 7.539968
33 C 5.984843 5.251708 6.090208 7.408045 7.943772
34 O 4.779759 3.639097 4.048655 5.401775 6.227281
35 C 6.668329 6.159525 7.109200 8.350440 8.732036
36 H 7.312880 7.091089 8.066687 9.119592 9.293945
37 H 6.443573 5.631436 6.432280 7.800988 8.404360
38 C 5.460671 4.264865 4.619829 6.010494 6.908888
39 C 7.846643 7.404194 8.421561 9.685869 10.026946
40 H 5.236141 4.192840 4.791287 6.176351 6.924384
41 H 5.467118 4.154765 4.207514 5.546323 6.585293
42 H 6.518582 5.336334 5.654246 7.034458 7.967113
43 H 8.678332 8.260018 9.244964 10.481712 10.813752
44 O 8.403082 7.802033 8.732967 10.070495 10.541139
45 C 7.741254 7.543446 8.725938 9.921108 10.070461
46 H 8.404025 7.894698 8.909181 10.233078 10.628459
47 O 7.699694 7.693195 8.930921 10.024114 10.027735
48 O 8.047579 7.828326 9.020872 10.243943 10.409666
6 7 8 9 10
6 C 0.000000
7 H 2.156997 0.000000
8 H 3.410837 2.496088 0.000000
9 H 3.408164 4.965200 4.285888 0.000000
10 H 2.157590 4.302862 4.965853 2.489847 0.000000
11 H 1.085872 2.485281 4.310291 4.306673 2.485913
12 N 4.225395 4.599700 2.654562 2.663298 4.601341
13 H 4.758441 5.173915 3.238794 2.935113 4.985752
14 C 5.107226 5.379202 3.315855 3.388051 5.419485
15 N 6.404268 6.630048 4.388987 4.327116 6.584077
16 H 6.706163 6.940796 4.656811 4.516072 6.842229
17 C 7.533042 7.697004 5.466858 5.446973 7.677176
18 C 8.338453 8.164249 5.852520 6.660528 8.758246
19 C 8.232009 8.657559 6.581914 5.786910 8.061200
20 C 9.478977 9.364800 7.128404 7.677244 9.784629
21 H 8.203423 7.763355 5.394384 6.901264 8.875738
22 S 9.707238 9.967125 7.865110 7.446250 9.632321
23 H 8.117447 8.808225 6.883904 5.362722 7.667378
24 H 10.328378 10.063434 7.835597 8.696759 10.744080
25 O 5.023126 5.249363 3.469453 3.726785 5.418525
26 H 5.146217 4.659518 3.020091 5.047627 6.171039
27 O 5.438020 4.742714 3.493682 5.783771 6.616045
28 C 6.047705 4.875701 3.610002 6.754125 7.512484
29 C 6.815515 5.462896 4.706791 7.919012 8.397076
30 C 6.345232 5.019172 3.307612 6.898662 7.870145
31 C 7.735227 6.107776 5.404990 9.028319 9.474175
32 H 6.909807 5.737542 5.281184 8.077173 8.388474
33 C 7.320206 5.709759 4.239938 8.146077 9.007017
34 O 5.968612 4.957660 2.731544 5.977550 7.273952
35 C 7.976708 6.232234 5.222658 9.144634 9.765462
36 H 8.458145 6.792613 6.362699 9.940437 10.229887
37 H 7.808963 6.179903 4.560671 8.510020 9.485179
38 C 6.677866 5.617428 3.295873 6.530026 7.963108
39 C 9.188538 7.295591 6.428000 10.507192 11.069556
40 H 6.526593 5.237816 3.159883 6.810759 7.996617
41 H 6.553246 5.808452 3.354084 5.930206 7.596127
42 H 7.745701 6.630090 4.360062 7.499150 9.015041
43 H 9.983658 8.128515 7.317690 11.284537 11.836444
44 O 9.784175 7.926038 6.752931 10.835433 11.612888
45 C 9.065008 7.011035 6.628935 10.838167 11.088065
46 H 9.794686 7.846077 6.851851 11.044838 11.698712
47 O 8.942298 6.889874 6.889337 10.981601 10.994366
48 O 9.396079 7.303219 6.881640 11.162984 11.440399
11 12 13 14 15
11 H 0.000000
12 N 5.311200 0.000000
13 H 5.825973 1.011009 0.000000
14 C 6.172686 1.369968 2.064698 0.000000
15 N 7.481343 2.314453 2.479584 1.373512 0.000000
16 H 7.791734 2.484086 2.223893 2.071527 1.010826
17 C 8.586517 3.649610 3.900580 2.445862 1.422073
18 C 9.372572 4.578163 4.869272 3.387174 2.518078
19 C 9.258807 4.539289 4.769082 3.350726 2.458038
20 C 10.493395 5.815416 6.120446 4.550612 3.675436
21 H 9.224136 4.553192 4.842498 3.520844 2.828328
22 S 10.711469 6.106633 6.381944 4.830409 3.945914
23 H 9.122499 4.601958 4.774759 3.570385 2.833564
24 H 11.324365 6.754183 7.072882 5.502138 4.673954
25 O 6.016176 2.291499 3.182909 1.240394 2.289887
26 H 6.015394 3.385080 4.303732 2.700003 3.631773
27 O 6.186653 4.301195 5.231984 3.674153 4.588010
28 C 6.744367 4.965143 5.787592 4.479464 5.248874
29 C 7.351267 6.305407 7.144367 5.839169 6.618168
30 C 7.121002 4.716704 5.356774 4.368976 4.930763
31 C 8.222576 7.237452 7.984182 6.858357 7.532190
32 H 7.360164 6.758056 7.667422 6.236692 7.093384
33 C 8.012898 5.904285 6.434357 5.658800 6.103761
34 O 6.878336 3.564282 4.102887 3.246502 3.696033
35 C 8.539514 7.081518 7.690689 6.798178 7.326447
36 H 8.846568 8.262071 9.030442 7.878888 8.575184
37 H 8.532910 6.120315 6.494803 5.971155 6.254955
38 C 7.605491 3.933299 4.135842 3.846722 3.948900
39 C 9.689527 8.383325 8.906772 8.172602 8.618763
40 H 7.378477 4.342927 4.478825 4.551394 4.806605
41 H 7.547803 3.280492 3.293541 3.269975 3.179595
42 H 8.666098 4.865963 5.031733 4.586501 4.447770
43 H 10.459528 9.196153 9.768945 8.870590 9.293235
44 O 10.368444 8.513074 8.898191 8.325761 8.581272
45 C 9.419449 8.902927 9.410386 8.902378 9.498509
46 H 10.323843 8.774368 9.109805 8.734854 9.044698
47 O 9.178772 9.270545 9.865526 9.273141 10.002648
48 O 9.755990 9.160788 9.548993 9.290078 9.821901
16 17 18 19 20
16 H 0.000000
17 C 2.096579 0.000000
18 C 3.063559 1.434095 0.000000
19 C 3.017410 1.370458 2.338066 0.000000
20 C 4.213381 2.327959 1.364463 2.491493 0.000000
21 H 3.265679 2.219607 1.083278 3.355450 2.168630
22 S 4.486970 2.568214 2.574451 1.730541 1.740276
23 H 3.284884 2.204551 3.382996 1.080685 3.547125
24 H 5.177974 3.377672 2.207490 3.542365 1.080808
25 O 3.186169 2.794679 3.525443 3.520866 4.510359
26 H 4.448608 3.950235 4.045007 4.883257 5.006528
27 O 5.413721 4.783525 4.712193 5.655048 5.539873
28 C 5.949659 5.455546 5.106378 6.491322 5.967978
29 C 7.337387 6.728319 6.267368 7.693814 6.975195
30 C 5.441956 5.252618 4.793225 6.468609 5.807852
31 C 8.152523 7.648483 7.025216 8.703693 7.728486
32 H 7.893433 7.137895 6.758968 7.962346 7.355364
33 C 6.500827 6.390086 5.750641 7.643001 6.695690
34 O 4.112220 4.197520 3.925277 5.492477 5.123591
35 C 7.803213 7.516303 6.813453 8.695717 7.615846
36 H 9.219204 8.644190 7.989806 9.650659 8.606522
37 H 6.496047 6.592128 5.908834 7.904256 6.896119
38 C 4.026747 4.546479 4.207720 5.914659 5.456827
39 C 9.006597 8.804666 8.005028 10.015578 8.765890
40 H 4.792391 5.554413 5.296368 6.918323 6.552814
41 H 3.071465 3.948321 3.852615 5.303064 5.175393
42 H 4.515870 4.759838 4.106274 6.106161 5.212677
43 H 9.746095 9.343489 8.454348 10.487698 9.075870
44 O 8.837603 8.761017 7.879549 10.021484 8.651681
45 C 9.843086 9.865066 9.213854 11.105086 10.079841
46 H 9.235852 9.352902 8.558978 10.650659 9.414516
47 O 10.427965 10.374973 9.795451 11.558839 10.636839
48 O 10.043780 10.284751 9.656232 11.581746 10.594327
21 22 23 24 25
21 H 0.000000
22 S 3.625488 0.000000
23 H 4.356053 2.466899 0.000000
24 H 2.651489 2.463722 4.574529 0.000000
25 O 3.698074 4.772942 3.789384 5.387759 0.000000
26 H 3.795028 5.743890 5.396895 5.609736 1.863486
27 O 4.405058 6.338214 6.196159 6.009992 2.752933
28 C 4.526174 7.056412 7.156294 6.275466 3.808552
29 C 5.676264 8.093017 8.373852 7.134467 5.073360
30 C 3.990887 7.084625 7.204496 6.099673 4.075487
31 C 6.280501 9.021770 9.457780 7.759267 6.237787
32 H 6.306293 8.315832 8.576285 7.521554 5.308125
33 C 4.814009 8.130658 8.440464 6.822158 5.455389
34 O 3.155227 6.312207 6.187070 5.593567 3.270310
35 C 5.921515 9.051825 9.502324 7.627950 6.413656
36 H 7.268089 9.886232 10.403227 8.567325 7.193241
37 H 4.887923 8.403385 8.723710 6.999175 5.977634
38 C 3.301727 6.742110 6.629079 5.885392 4.259497
39 C 7.042621 10.297072 10.861489 8.669544 7.874744
40 H 4.396637 7.817838 7.570340 6.969638 4.984376
41 H 3.107041 6.294247 5.936775 5.747573 3.966676
42 H 3.070680 6.679505 6.938175 5.460272 4.941298
43 H 7.530428 10.615655 11.365914 8.872623 8.468441
44 O 6.842493 10.272689 10.911028 8.509051 8.213775
45 C 8.260596 11.547433 11.876073 10.075024 8.630157
46 H 7.510814 11.012200 11.500711 9.332399 8.689971
47 O 8.910691 12.019217 12.282745 10.659145 8.870140
48 O 8.654065 12.095412 12.346030 10.612570 9.176831
26 27 28 29 30
26 H 0.000000
27 O 0.981084 0.000000
28 C 1.959202 1.361054 0.000000
29 C 3.215438 2.372847 1.395858 0.000000
30 C 2.515945 2.433746 1.411962 2.413081 0.000000
31 C 4.386495 3.658646 2.430193 1.396377 2.789058
32 H 3.538093 2.571184 2.133244 1.086413 3.390136
33 C 3.899580 3.693880 2.433782 2.781161 1.394386
34 O 2.280819 2.730619 2.351276 3.632117 1.376103
35 C 4.672983 4.187918 2.827564 2.427446 2.433407
36 H 5.332183 4.522675 3.407786 2.151213 3.874444
37 H 4.628971 4.588408 3.421755 3.863637 2.161599
38 C 3.647846 4.155657 3.662458 4.811550 2.399925
39 C 6.171971 5.707340 4.346901 3.826789 3.822067
40 H 4.260791 4.671157 4.028710 5.035702 2.720042
41 H 3.860493 4.566253 4.366727 5.633435 3.275127
42 H 4.260495 4.672668 4.036735 5.044704 2.724770
43 H 6.715618 6.150905 4.822491 4.066678 4.517263
44 O 6.680588 6.393770 5.061772 4.854651 4.188104
45 C 6.922652 6.436610 5.122006 4.526361 4.677173
46 H 7.181498 6.920473 5.592378 5.399149 4.677358
47 O 7.096062 6.485647 5.253800 4.417955 5.127868
48 O 7.588876 7.230837 5.931843 5.550957 5.247131
31 32 33 34 35
31 C 0.000000
32 H 2.166733 0.000000
33 C 2.407612 3.867440 0.000000
34 O 4.162419 4.483246 2.454556 0.000000
35 C 1.397583 3.416712 1.402089 3.721884 0.000000
36 H 1.085421 2.493669 3.394282 5.247355 2.152836
37 H 3.379528 4.949936 1.082816 2.744019 2.136486
38 C 5.043935 5.757530 2.839725 1.425123 4.241497
39 C 2.542127 4.707018 2.532977 4.987447 1.519582
40 H 5.090900 6.023698 2.823051 2.090652 4.159071
41 H 6.019625 6.499331 3.904596 2.016282 5.302008
42 H 5.098056 6.031640 2.826559 2.090731 4.163015
43 H 2.705506 4.790631 3.342776 5.751749 2.140771
44 O 3.725537 5.830007 2.803651 5.082337 2.443728
45 C 3.282464 5.299787 3.484497 5.802544 2.558778
46 H 4.257659 6.371948 3.295770 5.507182 2.986021
47 O 3.233900 4.978432 4.146985 6.344904 3.041271
48 O 4.389696 6.399743 3.997228 6.176907 3.432246
36 37 38 39 40
36 H 0.000000
37 H 4.276572 0.000000
38 C 6.109341 2.547551 0.000000
39 C 2.745890 2.698603 5.193167 0.000000
40 H 6.111216 2.349095 1.096143 4.932683 0.000000
41 H 7.097981 3.629647 1.089539 6.282665 1.785124
42 H 6.120399 2.330332 1.096179 4.945732 1.786220
43 H 2.545774 3.618472 6.061772 1.101165 5.916242
44 O 4.089717 2.409207 4.907710 1.419488 4.609747
45 C 3.269626 3.605404 5.979127 1.576969 5.468550
46 H 4.575858 2.797371 5.223109 1.856253 4.723494
47 O 2.917621 4.517297 6.742114 2.428980 6.266113
48 O 4.505751 3.785222 6.075588 2.380738 5.398622
41 42 43 44 45
41 H 0.000000
42 H 1.785615 0.000000
43 H 7.144967 5.729722 0.000000
44 O 5.965290 4.451423 2.069372 0.000000
45 C 7.039351 5.933872 2.167149 2.424375 0.000000
46 H 6.256507 4.879828 2.616825 0.988371 2.131699
47 O 7.781893 6.811692 2.670158 3.570089 1.246859
48 O 7.092211 6.014359 3.097520 2.523242 1.268121
46 47 48
46 H 0.000000
47 O 3.373880 0.000000
48 O 1.759126 2.266501 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 6.29D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.174989 4.319606 0.051208
2 6 0 0.669451 3.129480 -0.485437
3 6 0 2.049759 2.926562 -0.572243
4 6 0 2.933449 3.918579 -0.136203
5 6 0 2.435382 5.110408 0.393274
6 6 0 1.056165 5.311790 0.487838
7 1 0 -0.897497 4.473788 0.122329
8 1 0 0.000270 2.344250 -0.820825
9 1 0 4.003186 3.751308 -0.216109
10 1 0 3.123520 5.879334 0.731008
11 1 0 0.669582 6.239002 0.900088
12 7 0 2.558561 1.724822 -1.164563
13 1 0 2.919709 1.785162 -2.106937
14 6 0 2.789260 0.595087 -0.424771
15 7 0 3.383265 -0.437005 -1.109227
16 1 0 3.590072 -0.335246 -2.093424
17 6 0 3.685880 -1.679639 -0.487475
18 6 0 2.781420 -2.791972 -0.451483
19 6 0 4.897809 -1.957902 0.088681
20 6 0 3.321972 -3.886492 0.158099
21 1 0 1.775496 -2.749572 -0.851248
22 16 0 4.948821 -3.578388 0.693821
23 1 0 5.751943 -1.302554 0.182777
24 1 0 2.872827 -4.854346 0.330356
25 8 0 2.471148 0.500369 0.770390
26 1 0 0.684427 0.232514 1.226965
27 8 0 -0.010134 0.174542 1.917437
28 6 0 -1.213244 -0.216678 1.415499
29 6 0 -2.296172 -0.342907 2.287136
30 6 0 -1.408564 -0.518775 0.050133
31 6 0 -3.546298 -0.759659 1.825213
32 1 0 -2.134331 -0.114879 3.336948
33 6 0 -2.659733 -0.931402 -0.406625
34 8 0 -0.293992 -0.370288 -0.743177
35 6 0 -3.742802 -1.059835 0.474466
36 1 0 -4.374735 -0.845378 2.521261
37 1 0 -2.817393 -1.186811 -1.447010
38 6 0 -0.424266 -0.648404 -2.134814
39 6 0 -5.105598 -1.483450 -0.047517
40 1 0 -1.162197 0.010790 -2.606461
41 1 0 0.558235 -0.463878 -2.568100
42 1 0 -0.711846 -1.691841 -2.308441
43 1 0 -5.570646 -2.152569 0.693143
44 8 0 -5.024894 -2.140990 -1.302934
45 6 0 -6.070606 -0.246758 -0.209331
46 1 0 -5.566501 -1.517010 -1.845326
47 8 0 -6.398102 0.383186 0.815644
48 8 0 -6.426221 -0.045372 -1.409794
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1763315 0.0873732
0.0653830
Leave Link 202 at Thu Oct 20 15:38:52 2022, MaxMem= 27487764480 cpu:
1.2 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2802.3943599723 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3897
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.15D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 255
GePol: Fraction of low-weight points (<1% of avg) = 6.54%
GePol: Cavity surface area = 490.034 Ang**2
GePol: Cavity volume = 542.666 Ang**3
Leave Link 301 at Thu Oct 20 15:38:53 2022, MaxMem= 27487764480 cpu:
1.7 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 523 523 523 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:38:56 2022, MaxMem= 27487764480 cpu:
25.4 elap: 3.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:38:57 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999789 0.015702 0.001148 -0.013219 Ang= 2.36 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84734518671
Leave Link 401 at Thu Oct 20 15:39:04 2022, MaxMem= 27487764480 cpu:
49.4 elap: 7.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45559827.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 206.
Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3704 3184.
Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 206.
Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2399 2281.
E= -1732.76422221693
DIIS: error= 4.25D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.76422221693 IErMin= 1 ErrMin= 4.25D-03
ErrMax= 4.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.52D-02
IDIUse=3 WtCom= 9.58D-01 WtEn= 4.25D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.898 Goal= None Shift= 0.000
GapD= 1.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=3.87D-04 MaxDP=1.87D-02 OVMax= 2.99D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 3.87D-04 CP: 9.99D-01
E= -1732.79255442305 Delta-E= -0.028332206119 Rises=F Damp=F
DIIS: error= 7.40D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79255442305 IErMin= 2 ErrMin= 7.40D-04
ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 1.52D-02
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03
Coeff-Com: -0.537D-01 0.105D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.533D-01 0.105D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.08D-05 MaxDP=6.41D-03 DE=-2.83D-02 OVMax= 1.27D-02

Cycle 3 Pass 1 IDiag 1:

RMSU= 7.52D-05 CP: 9.99D-01 1.08D+00
E= -1732.79237130447 Delta-E= 0.000183118578 Rises=F Damp=F
DIIS: error= 1.60D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79255442305 IErMin= 2 ErrMin= 7.40D-04
ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-04 BMatP= 3.34D-04
IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01
Coeff-Com: -0.522D-01 0.688D+00 0.364D+00
Coeff-En: 0.000D+00 0.602D+00 0.398D+00
Coeff: -0.104D-01 0.619D+00 0.391D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.62D-05 MaxDP=5.96D-03 DE= 1.83D-04 OVMax= 1.01D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.45D-05 CP: 9.99D-01 1.09D+00 3.32D-01
E= -1732.79298745639 Delta-E= -0.000616151920 Rises=F Damp=F
DIIS: error= 4.51D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79298745639 IErMin= 4 ErrMin= 4.51D-04
ErrMax= 4.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-05 BMatP= 3.34D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.51D-03
Coeff-Com: -0.154D-01 0.160D+00 0.226D+00 0.630D+00
Coeff-En: 0.000D+00 0.000D+00 0.430D-01 0.957D+00
Coeff: -0.153D-01 0.159D+00 0.225D+00 0.631D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.36D-05 MaxDP=1.36D-03 DE=-6.16D-04 OVMax= 2.74D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 7.52D-06 CP: 9.99D-01 1.09D+00 4.64D-01 7.95D-01
E= -1732.79302653187 Delta-E= -0.000039075476 Rises=F Damp=F
DIIS: error= 8.63D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79302653187 IErMin= 5 ErrMin= 8.63D-05
ErrMax= 8.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-06 BMatP= 5.50D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.343D-02 0.188D-01 0.967D-01 0.390D+00 0.498D+00
Coeff: -0.343D-02 0.188D-01 0.967D-01 0.390D+00 0.498D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=4.05D-06 MaxDP=3.35D-04 DE=-3.91D-05 OVMax= 4.48D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 2.19D-06 CP: 9.99D-01 1.10D+00 4.67D-01 8.53D-01 5.93D-01
E= -1732.79303022684 Delta-E= -0.000003694972 Rises=F Damp=F
DIIS: error= 1.78D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79303022684 IErMin= 6 ErrMin= 1.78D-05
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 5.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.422D-03-0.127D-01 0.114D-01 0.808D-01 0.200D+00 0.720D+00
Coeff: 0.422D-03-0.127D-01 0.114D-01 0.808D-01 0.200D+00 0.720D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.13D-06 MaxDP=8.27D-05 DE=-3.69D-06 OVMax= 1.16D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 7.48D-07 CP: 9.99D-01 1.10D+00 4.68D-01 8.65D-01 6.38D-01
CP: 6.75D-01
E= -1732.79303033592 Delta-E= -0.000000109076 Rises=F Damp=F
DIIS: error= 9.41D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79303033592 IErMin= 7 ErrMin= 9.41D-06
ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.72D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.496D-03-0.904D-02-0.381D-03 0.195D-01 0.830D-01 0.434D+00
Coeff-Com: 0.472D+00
Coeff: 0.496D-03-0.904D-02-0.381D-03 0.195D-01 0.830D-01 0.434D+00
Coeff: 0.472D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=4.71D-07 MaxDP=3.84D-05 DE=-1.09D-07 OVMax= 7.34D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.35D-07 CP: 9.99D-01 1.10D+00 4.69D-01 8.65D-01 6.43D-01
CP: 7.51D-01 5.08D-01
E= -1732.79303037680 Delta-E= -0.000000040885 Rises=F Damp=F
DIIS: error= 1.97D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79303037680 IErMin= 8 ErrMin= 1.97D-06
ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 4.47D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.197D-03-0.318D-02-0.120D-02 0.232D-02 0.228D-01 0.148D+00
Coeff-Com: 0.231D+00 0.600D+00
Coeff: 0.197D-03-0.318D-02-0.120D-02 0.232D-02 0.228D-01 0.148D+00
Coeff: 0.231D+00 0.600D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.09D-07 MaxDP=6.95D-06 DE=-4.09D-08 OVMax= 1.94D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 7.58D-08 CP: 9.99D-01 1.10D+00 4.68D-01 8.65D-01 6.45D-01
CP: 7.55D-01 5.65D-01 7.36D-01
E= -1732.79303037853 Delta-E= -0.000000001733 Rises=F Damp=F
DIIS: error= 5.47D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79303037853 IErMin= 9 ErrMin= 5.47D-07
ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.89D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.281D-04-0.305D-03-0.526D-03-0.147D-02-0.639D-04 0.147D-01
Coeff-Com: 0.477D-01 0.274D+00 0.666D+00
Coeff: 0.281D-04-0.305D-03-0.526D-03-0.147D-02-0.639D-04 0.147D-01
Coeff: 0.477D-01 0.274D+00 0.666D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=3.31D-08 MaxDP=2.39D-06 DE=-1.73D-09 OVMax= 4.93D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 2.00D-08 CP: 9.99D-01 1.10D+00 4.68D-01 8.65D-01 6.44D-01
CP: 7.58D-01 5.66D-01 7.98D-01 7.26D-01
E= -1732.79303037869 Delta-E= -0.000000000159 Rises=F Damp=F
DIIS: error= 1.43D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79303037869 IErMin=10 ErrMin= 1.43D-07
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.69D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.138D-06 0.792D-04-0.185D-03-0.923D-03-0.168D-02-0.337D-02
Coeff-Com: 0.702D-02 0.918D-01 0.332D+00 0.575D+00
Coeff: 0.138D-06 0.792D-04-0.185D-03-0.923D-03-0.168D-02-0.337D-02
Coeff: 0.702D-02 0.918D-01 0.332D+00 0.575D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=9.74D-09 MaxDP=5.97D-07 DE=-1.59D-10 OVMax= 1.03D-06

Error on total polarization charges = 0.01263

SCF Done: E(RB3LYP) = -1732.79303038 A.U. after 10 cycles
NFock= 10 Conv=0.97D-08 -V/T= 2.0079
KE= 1.719279059179D+03 PE=-9.688454104587D+03 EE= 3.433987655057D+03
Leave Link 502 at Thu Oct 20 15:40:43 2022, MaxMem= 27487764480 cpu:
780.5 elap: 99.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 288
Leave Link 701 at Thu Oct 20 15:40:46 2022, MaxMem= 27487764480 cpu:
27.8 elap: 3.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:40:47 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:41:15 2022, MaxMem= 27487764480 cpu:
224.3 elap: 28.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.21600241D+01 7.21638788D-01-2.73095348D+00
***** Axes restored to original set *****
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Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000006234 -0.000072582 -0.000052825
2 6 -0.000979112 0.001427596 0.001031837
3 6 0.000894867 -0.001719802 -0.001560919
4 6 0.000193974 -0.000095849 -0.000096819
5 6 -0.000012309 0.000041600 -0.000128284
6 6 0.000077403 0.000008783 0.000076244
7 1 -0.000021024 0.000010327 0.000010441
8 1 0.000107510 -0.000188355 -0.000107767
9 1 0.000014796 0.000013925 0.000028043
10 1 0.000014181 -0.000019894 0.000011689
11 1 -0.000003113 -0.000002726 0.000003597
12 7 0.000443047 0.000096600 0.001033794
13 1 0.000055583 -0.000425967 0.000740900
14 6 -0.000780953 0.002805297 -0.001878255
15 7 0.000239228 0.000162341 0.001573944
16 1 0.000055007 -0.000331860 0.000404307
17 6 -0.000686710 -0.001314130 -0.001396694
18 6 0.000414899 0.001129051 0.000584879
19 6 0.000002804 -0.000099208 -0.000160881
20 6 0.000090852 -0.000043349 -0.000035826
21 1 -0.000124955 -0.000108369 -0.000075461
22 16 -0.000090308 0.000017468 -0.000000247
23 1 -0.000023884 0.000041237 0.000046326
24 1 0.000009079 0.000009047 0.000024154
25 8 0.000131262 -0.001219229 -0.000510834
26 1 -0.000373087 0.000190293 0.000808118
27 8 0.000797577 -0.000657418 -0.000343277
28 6 -0.000607767 0.000219682 -0.000671994
29 6 -0.000074383 -0.000594519 0.000474093
30 6 0.000328150 0.000210510 0.000260841
31 6 -0.000265455 0.000305544 -0.000033709
32 1 0.000025470 0.000099909 -0.000151648
33 6 -0.000420746 -0.000070689 -0.000115707
34 8 -0.000105981 -0.000063675 0.000210750
35 6 0.000050728 0.000200033 -0.000026000
36 1 0.000035281 -0.000075799 -0.000131404
37 1 0.000145793 0.000136030 0.000050824
38 6 0.000186625 0.000102555 0.000178346
39 6 -0.000234640 0.000232465 -0.000545012
40 1 -0.000079556 -0.000010616 0.000020847
41 1 -0.000039813 -0.000244130 -0.000016176
42 1 0.000024482 -0.000082714 0.000041119
43 1 0.000274204 0.000334926 0.000275714
44 8 -0.000453675 0.000234324 0.001424243
45 6 -0.002045738 -0.000569970 -0.001034267
46 1 0.001107665 -0.000701579 -0.000761365
47 8 0.001179498 0.000791394 0.001331146
48 8 0.000529479 -0.000108511 -0.000810823
-------------------------------------------------------------------
Cartesian Forces: Max 0.002805297 RMS 0.000618262
Leave Link 716 at Thu Oct 20 15:41:15 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:41:30 2022, MaxMem= 27487764480 cpu:
71.2 elap: 14.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.295958 1.629038 -0.726993
2 6 0 3.036465 1.100496 -1.015206
3 6 0 2.510689 0.082009 -0.214844
4 6 0 3.249980 -0.417881 0.861487
5 6 0 4.512657 0.107819 1.141367
6 6 0 5.036387 1.131654 0.348199
7 1 0 4.701847 2.422876 -1.346814
8 1 0 2.442531 1.478340 -1.840621
9 1 0 2.833583 -1.214596 1.470260
10 1 0 5.085249 -0.281843 1.977536
11 1 0 6.018659 1.539643 0.566734
12 7 0 1.239106 -0.493077 -0.541690
13 1 0 1.241157 -1.425120 -0.933787
14 6 0 0.066938 0.022822 -0.055617
15 7 0 -1.054150 -0.721719 -0.327847
16 1 0 -0.973232 -1.577780 -0.859215
17 6 0 -2.349483 -0.325244 0.105054
18 6 0 -3.227655 0.497077 -0.675517
19 6 0 -2.913095 -0.741177 1.282770
20 6 0 -4.434171 0.696098 -0.070123
21 1 0 -2.944316 0.923100 -1.630545
22 16 0 -4.520638 -0.125203 1.461617
23 1 0 -2.472798 -1.373178 2.040765
24 1 0 -5.279376 1.271039 -0.421169
25 8 0 0.013522 1.089470 0.577158
26 1 0 0.355565 2.707425 -0.262396
27 8 0 0.528779 3.673253 -0.239746
28 6 0 0.412116 4.257495 -1.463322
29 6 0 0.609936 5.635437 -1.569049
30 6 0 0.083148 3.532881 -2.628767
31 6 0 0.481896 6.288382 -2.796295
32 1 0 0.858606 6.184153 -0.664975
33 6 0 -0.040920 4.189251 -3.853067
34 8 0 -0.087719 2.179957 -2.444116
35 6 0 0.152901 5.573856 -3.951888
36 1 0 0.644467 7.360150 -2.853005
37 1 0 -0.316686 3.648551 -4.749925
38 6 0 -0.397542 1.385091 -3.586071
39 6 0 0.038282 6.266215 -5.301513
40 1 0 0.393983 1.446409 -4.341605
41 1 0 -0.475413 0.361489 -3.221342
42 1 0 -1.349681 1.687521 -4.036873
43 1 0 -0.447521 7.241973 -5.154648
44 8 0 -0.700268 5.499631 -6.241927
45 6 0 1.458900 6.542444 -5.922275
46 1 0 0.003645 5.344208 -6.916666
47 8 0 2.236016 7.299041 -5.305958
48 8 0 1.646149 5.938824 -7.021325
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395975 0.000000
3 C 2.417184 1.397975 0.000000
4 C 2.794139 2.423435 1.398188 0.000000
5 C 2.419056 2.795596 2.418233 1.396083 0.000000
6 C 1.397020 2.420648 2.792476 2.419871 1.397013
7 H 1.085865 2.152243 3.400321 3.880001 3.403869
8 H 2.167503 1.084819 2.144186 3.398384 3.880206
9 H 3.879783 3.402698 2.150587 1.085701 2.162462
10 H 3.404251 3.881351 3.401070 2.152274 1.085761
11 H 2.156251 3.404243 3.878326 3.403581 2.156006
12 N 3.725862 2.448303 1.433344 2.453197 3.729597
13 H 4.324634 3.099758 2.097625 2.876267 4.166400
14 C 4.573323 3.301557 2.449648 3.341714 4.604825
15 N 5.857391 4.530570 3.656067 4.475754 5.816878
16 H 6.169727 4.824434 3.912521 4.705497 6.077710
17 C 6.976632 5.682970 4.887684 5.651084 6.953449
18 C 7.608465 6.302277 5.771749 6.720066 7.960215
19 C 7.850319 6.638502 5.686644 6.185911 7.475466
20 C 8.804374 7.541029 6.973459 7.820167 9.047625
21 H 7.330506 6.014969 5.698134 6.810122 7.997164
22 S 9.252012 8.046539 7.231391 7.799251 9.041973
23 H 7.905051 6.768308 5.660432 5.920598 7.197142
24 H 9.586903 8.338775 7.882987 8.789060 9.983913
25 O 4.509013 3.416712 2.806793 3.581565 4.639417
26 H 4.111626 3.214991 3.397003 4.405484 5.099992
27 O 4.313683 3.675446 4.101904 5.035377 5.521873
28 C 4.747125 4.129728 4.837084 5.942840 6.388948
29 C 5.508816 5.173053 6.023894 7.037045 7.289180
30 C 4.998913 4.152368 4.860915 6.149733 6.750223
31 C 6.366990 6.050807 7.021321 8.125000 8.363706
32 H 5.706865 5.541597 6.337835 7.185792 7.316885
33 C 5.927524 5.202322 6.051182 7.367680 7.895411
34 O 4.740110 3.601047 4.015315 5.368054 6.189742
35 C 6.567074 6.078651 7.048762 8.286217 8.650219
36 H 7.120320 6.948556 7.963291 9.004661 9.138611
37 H 6.445068 5.628883 6.425046 7.793903 8.400396
38 C 5.501162 4.299156 4.639073 6.027926 6.934706
39 C 7.781867 7.351611 8.380417 9.642340 9.972792
40 H 5.322047 4.262311 4.834478 6.221291 6.987008
41 H 5.531224 4.212654 4.246639 5.581708 6.631623
42 H 6.544613 5.358483 5.664629 7.041557 7.979764
43 H 8.579613 8.184795 9.187913 10.418193 10.730299
44 O 8.387983 7.786795 8.717029 10.053850 10.524222
45 C 7.692945 7.495521 8.684367 9.882991 10.031194
46 H 8.398720 7.876187 8.882028 10.209801 10.615218
47 O 7.573587 7.581110 8.836313 9.930579 9.922942
48 O 8.075541 7.836827 9.020969 10.252741 10.432978
6 7 8 9 10
6 C 0.000000
7 H 2.156905 0.000000
8 H 3.411629 2.498099 0.000000
9 H 3.408263 4.965633 4.285645 0.000000
10 H 2.157568 4.302767 4.965936 2.489449 0.000000
11 H 1.085850 2.485108 4.311358 4.306611 2.485845
12 N 4.225044 4.597997 2.649894 2.666625 4.602601
13 H 4.752300 5.191728 3.270432 2.891295 4.955798
14 C 5.107642 5.376786 3.308809 3.393203 5.423097
15 N 6.402084 6.637640 4.399491 4.311680 6.572709
16 H 6.701821 6.960569 4.687266 4.477745 6.814089
17 C 7.532114 7.705928 5.477405 5.433130 7.667027
18 C 8.351352 8.187572 5.871231 6.653780 8.760695
19 C 8.220413 8.655245 6.585177 5.769193 8.041591
20 C 9.489793 9.385015 7.143920 7.670970 9.786145
21 H 8.224996 7.797027 5.419460 6.897018 8.885047
22 S 9.703407 9.971670 7.871585 7.434475 9.621007
23 H 8.094864 8.795524 6.881625 5.339317 7.636693
24 H 10.345353 10.090012 7.854022 8.693445 10.751311
25 O 5.028258 5.240231 3.449196 3.749546 5.437276
26 H 4.976543 4.488552 2.890826 4.952264 6.026851
27 O 5.208065 4.494835 3.323085 5.668096 6.428106
28 C 5.868252 4.667033 3.462462 6.664322 7.367718
29 C 6.599498 5.207079 4.551221 7.816966 8.223193
30 C 6.258019 4.920152 3.226299 6.848756 7.796869
31 C 7.564594 5.903483 5.281469 8.945871 9.335319
32 H 6.633863 5.420573 5.102514 7.949921 8.164342
33 C 7.264887 5.647585 4.191242 8.111851 8.959030
34 O 5.928948 4.919656 2.694186 5.948053 7.236785
35 C 7.878601 6.116208 5.145203 9.092240 9.683767
36 H 8.266247 6.565640 6.233270 9.849321 10.072474
37 H 7.809035 6.186204 4.559292 8.500887 9.480909
38 C 6.713442 5.665248 3.334863 6.539497 7.987077
39 C 9.124912 7.222170 6.378240 10.470585 11.015149
40 H 6.606455 5.336661 3.233031 6.841810 8.057690
41 H 6.611711 5.879387 3.415867 5.953539 7.639580
42 H 7.766576 6.663193 4.387271 7.500033 9.025510
43 H 9.883854 8.014941 7.249458 11.232480 11.751059
44 O 9.768224 7.912736 6.739396 10.818816 11.595569
45 C 9.021857 6.958619 6.578190 10.803286 11.051168
46 H 9.790423 7.850512 6.830764 11.016669 11.686829
47 O 8.823165 6.747750 6.777299 10.897534 10.892072
48 O 9.429342 7.341611 6.882575 11.166397 11.467502
11 12 13 14 15
11 H 0.000000
12 N 5.310808 0.000000
13 H 5.819443 1.011162 0.000000
14 C 6.173415 1.369817 2.060706 0.000000
15 N 7.479215 2.314526 2.475958 1.373059 0.000000
16 H 7.787053 2.484320 2.220897 2.071147 1.010811
17 C 8.585846 3.650263 3.896358 2.446641 1.422140
18 C 9.387462 4.577146 4.871531 3.385784 2.516041
19 C 9.246138 4.542134 4.758015 3.354932 2.459704
20 C 10.506132 5.815719 6.120034 4.551208 3.674393
21 H 9.248951 4.548867 4.849515 3.515474 2.824037
22 S 10.707441 6.109274 6.373854 4.834228 3.946460
23 H 9.097370 4.606722 4.758584 3.576855 2.836774
24 H 11.344324 6.754054 7.074560 5.502249 4.672508
25 O 6.021996 2.293106 3.180127 1.241368 2.288966
26 H 5.841388 3.331946 4.279366 2.707980 3.708182
27 O 5.944871 4.237221 5.194476 3.684134 4.672174
28 C 6.552952 4.909303 5.767133 4.475850 5.313362
29 C 7.112762 6.245800 7.117125 5.838388 6.687541
30 C 7.029546 4.679794 5.366164 4.352227 4.968833
31 C 8.032200 7.186432 7.971420 6.851332 7.589084
32 H 7.050868 6.689199 7.623624 6.241799 7.173797
33 C 7.954468 5.876043 6.456553 5.638385 6.129555
34 O 6.838353 3.539039 4.128387 3.222123 3.719181
35 C 8.432078 7.043932 7.699280 6.782500 7.363757
36 H 8.628723 8.207859 9.012236 7.873710 8.635875
37 H 8.535277 6.105965 6.536965 5.943871 6.260821
38 C 7.644430 3.933750 4.197288 3.812561 3.935201
39 C 9.619861 8.353797 8.926398 8.154766 8.646502
40 H 7.465753 4.349160 4.536144 4.528052 4.786243
41 H 7.609898 3.293994 3.372164 3.229653 3.143341
42 H 8.689505 4.865504 5.101971 4.541853 4.432680
43 H 10.347090 9.162701 9.787022 8.853300 9.332009
44 O 10.352939 8.495082 8.938549 8.297860 8.591087
45 C 9.376921 8.859885 9.402898 8.880355 9.506898
46 H 10.327458 8.731585 9.118666 8.683038 9.018145
47 O 9.053594 9.187447 9.809007 9.231162 9.996969
48 O 9.800524 9.138966 9.562939 9.274378 9.821257
16 17 18 19 20
16 H 0.000000
17 C 2.095883 0.000000
18 C 3.069396 1.434116 0.000000
19 C 3.008500 1.370282 2.338185 0.000000
20 C 4.215600 2.328036 1.364475 2.491937 0.000000
21 H 3.276359 2.219121 1.083446 3.355324 2.169358
22 S 4.481107 2.567916 2.574175 1.730781 1.740183
23 H 3.271153 2.204620 3.383172 1.080668 3.547497
24 H 5.181749 3.377766 2.207549 3.542839 1.080816
25 O 3.186075 2.794296 3.524962 3.523386 4.511728
26 H 4.526022 4.080365 4.230339 4.996452 5.198459
27 O 5.496647 4.938750 4.938500 5.801012 5.789913
28 C 6.027816 5.575636 5.292382 6.601876 6.173414
29 C 7.418948 6.862252 6.475203 7.823416 7.217124
30 C 5.510546 5.317574 4.898235 6.522665 5.916094
31 C 8.230807 7.757228 7.197061 8.807919 7.929273
32 H 7.977529 7.297741 7.002891 8.122785 7.647620
33 C 6.564374 6.432484 5.821018 7.676935 6.768562
34 O 4.173324 4.229642 3.977339 5.514114 5.170041
35 C 7.872656 7.584200 6.923616 8.756804 7.739629
36 H 9.299395 8.762370 8.175363 9.766902 8.828736
37 H 6.548527 6.595007 5.916614 7.899649 6.897188
38 C 4.067649 4.512175 4.155650 5.878319 5.397311
39 C 9.071132 8.853232 8.083882 10.058179 8.854179
40 H 4.810617 5.517077 5.240009 6.881561 6.489961
41 H 3.096487 3.879259 3.751592 5.238816 5.070888
42 H 4.571806 4.712365 4.030218 6.053217 5.121728
43 H 9.824213 9.409819 8.560688 10.547516 9.197513
44 O 8.895945 8.771160 7.899250 10.023241 8.666437
45 C 9.873595 9.899374 9.275706 11.139037 10.156561
46 H 9.249915 9.326545 8.537442 10.619324 9.390117
47 O 10.434115 10.413240 9.877217 11.600422 10.747289
48 O 10.066384 10.295091 9.676562 11.591683 10.619589
21 22 23 24 25
21 H 0.000000
22 S 3.625630 0.000000
23 H 4.355886 2.467084 0.000000
24 H 2.652575 2.463749 4.574919 0.000000
25 O 3.694650 4.776642 3.793227 5.389285 0.000000
26 H 3.993102 5.896893 5.473162 5.817299 1.854622
27 O 4.643280 6.543661 6.298941 6.287941 2.758397
28 C 4.734109 7.217712 7.232277 6.511381 3.789302
29 C 5.902763 8.288106 8.464910 7.419542 5.062384
30 C 4.119823 7.162936 7.239254 6.224635 4.031508
31 C 6.471797 9.180917 9.530313 8.000451 6.215162
32 H 6.563019 8.559593 8.690945 7.865936 5.311577
33 C 4.902760 8.180969 8.461200 6.909074 5.407263
34 O 3.225172 6.341867 6.198994 5.645507 3.213643
35 C 6.050695 9.144795 9.542928 7.777522 6.375061
36 H 7.470567 10.066020 10.485101 8.836459 7.175342
37 H 4.905410 8.396289 8.716653 7.001355 5.919099
38 C 3.244006 6.690295 6.601213 5.819099 4.193905
39 C 7.135879 10.362138 10.889210 8.777644 7.833139
40 H 4.332198 7.765362 7.543418 6.898375 4.946350
41 H 2.990238 6.207320 5.889685 5.634386 3.898412
42 H 2.986237 6.601085 6.896880 5.356237 4.848223
43 H 7.653851 10.707031 11.405987 9.022455 8.421368
44 O 6.873516 10.275143 10.907811 8.528215 8.152234
45 C 8.329723 11.607508 11.896441 10.171246 8.606199
46 H 7.495315 10.980857 11.466979 9.310881 8.617441
47 O 8.999840 12.106686 12.302628 10.801810 8.837947
48 O 8.677002 12.114536 12.351217 10.644866 9.160712
26 27 28 29 30
26 H 0.000000
27 O 0.981498 0.000000
28 C 1.961667 1.360914 0.000000
29 C 3.216411 2.371456 1.396079 0.000000
30 C 2.520972 2.434279 1.411221 2.412726 0.000000
31 C 4.388605 3.657464 2.430265 1.396017 2.789238
32 H 3.535924 2.567923 2.132774 1.086405 3.389256
33 C 3.904603 3.694171 2.433265 2.780612 1.394677
34 O 2.287929 2.732992 2.351160 3.632191 1.376116
35 C 4.676521 4.187312 2.827182 2.427055 2.433330
36 H 5.333157 4.520588 3.407591 2.150434 3.874706
37 H 4.634172 4.588805 3.421070 3.863200 2.161610
38 C 3.655482 4.158323 3.662282 4.811324 2.400104
39 C 6.177245 5.708374 4.348151 3.828310 3.823179
40 H 4.269845 4.669288 4.023312 5.028087 2.717315
41 H 3.866433 4.567943 4.365456 5.632281 3.274274
42 H 4.265529 4.678666 4.041269 5.051366 2.727841
43 H 6.718720 6.151844 4.824103 4.068868 4.518744
44 O 6.683261 6.393152 5.061162 4.854984 4.187693
45 C 6.925239 6.433391 5.118497 4.527027 4.668764
46 H 7.166295 6.902834 5.575550 5.389750 4.655460
47 O 7.075066 6.459683 5.229098 4.401841 5.097662
48 O 7.602017 7.236791 5.936421 5.558155 5.246532
31 32 33 34 35
31 C 0.000000
32 H 2.166864 0.000000
33 C 2.407583 3.866874 0.000000
34 O 4.162649 4.482684 2.454505 0.000000
35 C 1.397920 3.416765 1.401593 3.721536 0.000000
36 H 1.085510 2.493251 3.394772 5.247636 2.154072
37 H 3.379810 4.949486 1.082940 2.743346 2.136393
38 C 5.043751 5.756884 2.839327 1.425435 4.240586
39 C 2.544289 4.709263 2.533387 4.987795 1.521179
40 H 5.083347 6.014957 2.819750 2.090597 4.152809
41 H 6.018735 6.497541 3.903796 2.015246 5.300684
42 H 5.105059 6.038702 2.829363 2.090913 4.167562
43 H 2.708317 4.793966 3.343434 5.753299 2.142370
44 O 3.727200 5.831042 2.803300 5.081223 2.444930
45 C 3.284941 5.303577 3.473989 5.789725 2.554647
46 H 4.254133 6.365541 3.274378 5.479465 2.977402
47 O 3.224404 4.967793 4.118996 6.308321 3.024754
48 O 4.396425 6.409649 3.993127 6.171404 3.432846
36 37 38 39 40
36 H 0.000000
37 H 4.277627 0.000000
38 C 6.109378 2.546437 0.000000
39 C 2.749426 2.698596 5.192115 0.000000
40 H 6.103360 2.349724 1.095949 4.927320 0.000000
41 H 7.097257 3.628572 1.089427 6.281464 1.785466
42 H 6.128367 2.328338 1.096017 4.948757 1.786438
43 H 2.550286 3.618508 6.063497 1.099854 5.912506
44 O 4.093242 2.408257 4.906593 1.420382 4.608386
45 C 3.279080 3.591898 5.958399 1.574739 5.440785
46 H 4.581268 2.769952 5.189261 1.860111 4.687872
47 O 2.924678 4.489047 6.698392 2.428329 6.210988
48 O 4.516461 3.775888 6.059219 2.377009 5.378719
41 42 43 44 45
41 H 0.000000
42 H 1.785440 0.000000
43 H 7.146993 5.737181 0.000000
44 O 5.964478 4.451537 2.069254 0.000000
45 C 7.017180 5.917190 2.170953 2.419017 0.000000
46 H 6.221929 4.847274 2.628644 0.987381 2.131279
47 O 7.734798 6.779156 2.688405 3.568708 1.247475
48 O 7.074430 5.996293 3.092917 2.511180 1.267805
46 47 48
46 H 0.000000
47 O 3.376275 0.000000
48 O 1.749954 2.267293 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 5.14D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.072660 4.267145 0.000581
2 6 0 0.590123 3.080122 -0.520910
3 6 0 1.974206 2.908827 -0.617375
4 6 0 2.838388 3.929008 -0.208289
5 6 0 2.316643 5.117827 0.305072
6 6 0 0.934020 5.287772 0.410513
7 1 0 -1.002481 4.397721 0.078833
8 1 0 -0.061586 2.272665 -0.837328
9 1 0 3.911101 3.786468 -0.296118
10 1 0 2.989388 5.908913 0.622048
11 1 0 0.529355 6.212916 0.809794
12 7 0 2.502533 1.709752 -1.198379
13 1 0 2.905573 1.783541 -2.122805
14 6 0 2.764032 0.596468 -0.444313
15 7 0 3.408533 -0.418162 -1.107964
16 1 0 3.645781 -0.310024 -2.084569
17 6 0 3.752262 -1.641570 -0.469523
18 6 0 2.889886 -2.786968 -0.436976
19 6 0 4.966507 -1.869854 0.123073
20 6 0 3.463053 -3.856107 0.187696
21 1 0 1.888120 -2.783919 -0.849663
22 16 0 5.070615 -3.483548 0.740129
23 1 0 5.794596 -1.182637 0.222287
24 1 0 3.048489 -4.839069 0.361145
25 8 0 2.436746 0.501293 0.749346
26 1 0 0.650695 0.388366 1.236061
27 8 0 -0.064343 0.400662 1.908303
28 6 0 -1.248683 -0.064111 1.425176
29 6 0 -2.346225 -0.122959 2.285976
30 6 0 -1.411776 -0.505352 0.094668
31 6 0 -3.578644 -0.610804 1.847783
32 1 0 -2.208503 0.215250 3.309169
33 6 0 -2.645739 -0.989317 -0.339195
34 8 0 -0.287381 -0.408146 -0.692722
35 6 0 -3.742426 -1.051677 0.531353
36 1 0 -4.417895 -0.642848 2.535505
37 1 0 -2.777277 -1.353458 -1.350559
38 6 0 -0.390365 -0.814428 -2.055144
39 6 0 -5.086434 -1.558684 0.030781
40 1 0 -1.136977 -0.219647 -2.593577
41 1 0 0.594135 -0.644273 -2.489494
42 1 0 -0.649019 -1.876348 -2.136853
43 1 0 -5.553602 -2.157246 0.826491
44 8 0 -4.964573 -2.340714 -1.148654
45 6 0 -6.062747 -0.364828 -0.287530
46 1 0 -5.481657 -1.777711 -1.773614
47 8 0 -6.399898 0.388237 0.648107
48 8 0 -6.404048 -0.314592 -1.507497
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1780851 0.0870121
0.0652731
Leave Link 202 at Thu Oct 20 15:41:30 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2804.6383956454 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3845
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.29D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 243
GePol: Fraction of low-weight points (<1% of avg) = 6.32%
GePol: Cavity surface area = 489.159 Ang**2
GePol: Cavity volume = 543.179 Ang**3
Leave Link 301 at Thu Oct 20 15:41:30 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 518 518 518 518 518 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:41:31 2022, MaxMem= 27487764480 cpu:
8.3 elap: 1.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:41:32 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999855 0.014606 0.001142 -0.008726 Ang= 1.95 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84737016802
Leave Link 401 at Thu Oct 20 15:41:37 2022, MaxMem= 27487764480 cpu:
35.6 elap: 5.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 44352075.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2660.
Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3416 2739.
Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2660.
Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3390 544.
E= -1732.76494223411
DIIS: error= 4.81D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.76494223411 IErMin= 1 ErrMin= 4.81D-03
ErrMax= 4.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-02 BMatP= 1.51D-02
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.81D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.904 Goal= None Shift= 0.000
GapD= 1.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=3.82D-04 MaxDP=2.14D-02 OVMax= 2.83D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 3.82D-04 CP: 9.99D-01
E= -1732.79260669749 Delta-E= -0.027664463384 Rises=F Damp=F
DIIS: error= 8.18D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79260669749 IErMin= 2 ErrMin= 8.18D-04
ErrMax= 8.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-04 BMatP= 1.51D-02
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.18D-03
Coeff-Com: -0.469D-01 0.105D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.465D-01 0.105D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.56D-05 MaxDP=7.83D-03 DE=-2.77D-02 OVMax= 1.47D-02

Cycle 3 Pass 1 IDiag 1:

RMSU= 8.11D-05 CP: 9.99D-01 1.07D+00
E= -1732.79230813719 Delta-E= 0.000298560301 Rises=F Damp=F
DIIS: error= 1.86D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79260669749 IErMin= 2 ErrMin= 8.18D-04
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 3.83D-04
IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01
Coeff-Com: -0.516D-01 0.688D+00 0.363D+00
Coeff-En: 0.000D+00 0.635D+00 0.365D+00
Coeff: -0.971D-02 0.645D+00 0.364D+00
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=5.75D-05 MaxDP=6.35D-03 DE= 2.99D-04 OVMax= 1.05D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.40D-05 CP: 9.99D-01 1.08D+00 3.60D-01
E= -1732.79308012089 Delta-E= -0.000771983704 Rises=F Damp=F
DIIS: error= 3.73D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79308012089 IErMin= 4 ErrMin= 3.73D-04
ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 3.83D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03
Coeff-Com: -0.157D-01 0.163D+00 0.182D+00 0.670D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.157D-01 0.163D+00 0.182D+00 0.671D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.15D-05 MaxDP=1.15D-03 DE=-7.72D-04 OVMax= 2.28D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 7.59D-06 CP: 9.99D-01 1.09D+00 4.51D-01 8.46D-01
E= -1732.79310213736 Delta-E= -0.000022016465 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79310213736 IErMin= 5 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-06 BMatP= 3.24D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: -0.399D-02 0.255D-01 0.724D-01 0.412D+00 0.494D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.600D-01 0.940D+00
Coeff: -0.399D-02 0.255D-01 0.723D-01 0.412D+00 0.494D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.04D-06 MaxDP=3.61D-04 DE=-2.20D-05 OVMax= 4.03D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 2.17D-06 CP: 9.99D-01 1.09D+00 4.52D-01 9.10D-01 6.02D-01
E= -1732.79310611595 Delta-E= -0.000003978590 Rises=F Damp=F
DIIS: error= 1.83D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79310611595 IErMin= 6 ErrMin= 1.83D-05
ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 5.38D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.290D-03-0.112D-01 0.624D-02 0.831D-01 0.197D+00 0.725D+00
Coeff: 0.290D-03-0.112D-01 0.624D-02 0.831D-01 0.197D+00 0.725D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.13D-06 MaxDP=9.65D-05 DE=-3.98D-06 OVMax= 1.13D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 7.75D-07 CP: 9.99D-01 1.09D+00 4.54D-01 9.23D-01 6.47D-01
CP: 7.00D-01
E= -1732.79310623347 Delta-E= -0.000000117524 Rises=F Damp=F
DIIS: error= 7.12D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79310623347 IErMin= 7 ErrMin= 7.12D-06
ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-08 BMatP= 1.85D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.493D-03-0.883D-02-0.239D-02 0.150D-01 0.754D-01 0.426D+00
Coeff-Com: 0.494D+00
Coeff: 0.493D-03-0.883D-02-0.239D-02 0.150D-01 0.754D-01 0.426D+00
Coeff: 0.494D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.82D-07 MaxDP=3.83D-05 DE=-1.18D-07 OVMax= 6.99D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.48D-07 CP: 9.99D-01 1.09D+00 4.54D-01 9.24D-01 6.54D-01
CP: 7.82D-01 5.28D-01
E= -1732.79310627349 Delta-E= -0.000000040020 Rises=F Damp=F
DIIS: error= 1.54D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79310627349 IErMin= 8 ErrMin= 1.54D-06
ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 4.56D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.218D-03-0.348D-02-0.171D-02 0.986D-03 0.226D-01 0.158D+00
Coeff-Com: 0.253D+00 0.571D+00
Coeff: 0.218D-03-0.348D-02-0.171D-02 0.986D-03 0.226D-01 0.158D+00
Coeff: 0.253D+00 0.571D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.24D-07 MaxDP=8.35D-06 DE=-4.00D-08 OVMax= 2.30D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 8.68D-08 CP: 9.99D-01 1.09D+00 4.54D-01 9.25D-01 6.56D-01
CP: 7.86D-01 5.90D-01 7.11D-01
E= -1732.79310627579 Delta-E= -0.000000002294 Rises=F Damp=F
DIIS: error= 5.38D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79310627579 IErMin= 9 ErrMin= 5.38D-07
ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 2.41D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.254D-04-0.238D-03-0.432D-03-0.186D-02-0.109D-02 0.962D-02
Coeff-Com: 0.428D-01 0.262D+00 0.689D+00
Coeff: 0.254D-04-0.238D-03-0.432D-03-0.186D-02-0.109D-02 0.962D-02
Coeff: 0.428D-01 0.262D+00 0.689D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.87D-08 MaxDP=2.79D-06 DE=-2.29D-09 OVMax= 6.11D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 2.31D-08 CP: 9.99D-01 1.09D+00 4.54D-01 9.25D-01 6.56D-01
CP: 7.89D-01 5.93D-01 7.92D-01 7.49D-01
E= -1732.79310627596 Delta-E= -0.000000000171 Rises=F Damp=F
DIIS: error= 1.62D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79310627596 IErMin=10 ErrMin= 1.62D-07
ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 2.14D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.797D-06 0.112D-03-0.123D-03-0.110D-02-0.216D-02-0.562D-02
Coeff-Com: 0.563D-02 0.102D+00 0.375D+00 0.526D+00
Coeff: -0.797D-06 0.112D-03-0.123D-03-0.110D-02-0.216D-02-0.562D-02
Coeff: 0.563D-02 0.102D+00 0.375D+00 0.526D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.21D-08 MaxDP=6.98D-07 DE=-1.71D-10 OVMax= 1.27D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 7.36D-09 CP: 9.99D-01 1.09D+00 4.54D-01 9.25D-01 6.56D-01
CP: 7.89D-01 5.95D-01 7.97D-01 7.97D-01 6.55D-01
E= -1732.79310627599 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 8.66D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.79310627599 IErMin=11 ErrMin= 8.66D-08
ErrMax= 8.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 2.98D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.369D-05 0.889D-04-0.969D-05-0.333D-03-0.961D-03-0.412D-02
Coeff-Com: -0.253D-02 0.192D-01 0.104D+00 0.262D+00 0.623D+00
Coeff: -0.369D-05 0.889D-04-0.969D-05-0.333D-03-0.961D-03-0.412D-02
Coeff: -0.253D-02 0.192D-01 0.104D+00 0.262D+00 0.623D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.23D-09 MaxDP=1.72D-07 DE=-3.46D-11 OVMax= 3.27D-07

Error on total polarization charges = 0.01266

SCF Done: E(RB3LYP) = -1732.79310628 A.U. after 11 cycles
NFock= 11 Conv=0.32D-08 -V/T= 2.0079
KE= 1.719284854016D+03 PE=-9.693026412654D+03 EE= 3.436310056717D+03
Leave Link 502 at Thu Oct 20 15:43:23 2022, MaxMem= 27487764480 cpu:
831.2 elap: 106.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 285
Leave Link 701 at Thu Oct 20 15:43:27 2022, MaxMem= 27487764480 cpu:
27.7 elap: 3.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:43:27 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:43:56 2022, MaxMem= 27487764480 cpu:
224.9 elap: 29.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.22499309D+01 8.32235393D-01-2.53794766D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000037926 -0.000073975 -0.000115864
2 6 -0.001049209 0.001366204 0.001311338
3 6 0.000998765 -0.001559196 -0.002139495
4 6 0.000198007 -0.000056263 -0.000108271
5 6 -0.000021806 -0.000011144 -0.000081802
6 6 0.000055185 0.000018617 0.000050224
7 1 -0.000057059 0.000033383 0.000035727
8 1 0.000336748 -0.000209434 -0.000115215
9 1 0.000007172 0.000001560 0.000044145
10 1 0.000019494 -0.000024375 -0.000003284
11 1 -0.000003205 0.000012768 0.000019391
12 7 0.000879781 -0.000409581 0.000794370
13 1 -0.000010651 -0.000405513 0.000568907
14 6 -0.001220460 0.003840438 0.000939310
15 7 0.000241202 0.000104985 0.001333518
16 1 0.000130518 -0.000276285 0.000255493
17 6 -0.000727756 -0.001211352 -0.001838776
18 6 0.000484507 0.001315473 0.000757973
19 6 -0.000010483 -0.000115247 -0.000076885
20 6 0.000129742 -0.000067192 -0.000146961
21 1 -0.000404907 -0.000194934 -0.000018700
22 16 -0.000012161 -0.000023045 0.000044145
23 1 -0.000022163 0.000050551 0.000066804
24 1 0.000001683 0.000020431 0.000053603
25 8 0.000239105 -0.001809031 -0.001788292
26 1 -0.000791887 -0.000081061 0.000330218
27 8 0.001103844 -0.000817661 0.000055804
28 6 -0.000658354 0.000562894 -0.000047627
29 6 -0.000117224 -0.000717083 0.000585443
30 6 0.000541783 -0.000232452 -0.000211826
31 6 -0.000185413 0.000341766 -0.000394056
32 1 -0.000053399 0.000178734 -0.000170150
33 6 -0.000574121 -0.000242406 0.000044316
34 8 -0.000248918 0.000070880 -0.000201624
35 6 -0.000271887 0.001007469 -0.000318865
36 1 0.000075448 -0.000111101 -0.000355336
37 1 0.000221570 0.000190329 0.000092841
38 6 0.000316418 0.000298459 0.000738299
39 6 -0.000213259 -0.002264985 -0.001016422
40 1 -0.000054845 -0.000037080 -0.000125241
41 1 -0.000051409 -0.000411095 -0.000119779
42 1 -0.000051006 -0.000047144 -0.000111402
43 1 0.000217335 0.000939022 0.000220092
44 8 -0.002432348 0.000236668 0.003093281
45 6 -0.000898920 -0.000560302 0.000454600
46 1 0.001698591 0.000530149 -0.001292948
47 8 0.000480359 0.000946840 0.000360510
48 8 0.001727663 -0.000098682 -0.001451525
-------------------------------------------------------------------
Cartesian Forces: Max 0.003840438 RMS 0.000799424
Leave Link 716 at Thu Oct 20 15:43:56 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:43:59 2022, MaxMem= 27487764480 cpu:
15.7 elap: 2.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.345275 1.569847 -0.661091
2 6 0 3.080914 1.065560 -0.970531
3 6 0 2.526440 0.051122 -0.184479
4 6 0 3.242371 -0.470731 0.897161
5 6 0 4.510414 0.030312 1.197510
6 6 0 5.062322 1.051259 0.419908
7 1 0 4.774035 2.360267 -1.269779
8 1 0 2.505560 1.456804 -1.802765
9 1 0 2.804097 -1.264396 1.494506
10 1 0 5.064988 -0.375966 2.037909
11 1 0 6.048704 1.439950 0.654478
12 7 0 1.250044 -0.499061 -0.535848
13 1 0 1.243275 -1.448327 -0.884685
14 6 0 0.080422 0.036060 -0.063533
15 7 0 -1.046471 -0.699871 -0.333893
16 1 0 -0.968010 -1.574696 -0.834216
17 6 0 -2.341533 -0.284861 0.082639
18 6 0 -3.203574 0.535109 -0.718332
19 6 0 -2.921320 -0.679255 1.259737
20 6 0 -4.414223 0.754359 -0.128428
21 1 0 -2.906829 0.943316 -1.677155
22 16 0 -4.524556 -0.045134 1.413221
23 1 0 -2.495319 -1.304773 2.031139
24 1 0 -5.250527 1.331739 -0.496385
25 8 0 0.032137 1.113098 0.552416
26 1 0 0.431236 2.708825 -0.280934
27 8 0 0.615245 3.673218 -0.265962
28 6 0 0.452110 4.260473 -1.482848
29 6 0 0.621174 5.642445 -1.587832
30 6 0 0.109619 3.534012 -2.643063
31 6 0 0.448664 6.297870 -2.808323
32 1 0 0.884255 6.191811 -0.688251
33 6 0 -0.060494 4.193438 -3.860686
34 8 0 -0.021105 2.176163 -2.460473
35 6 0 0.102751 5.581954 -3.958113
36 1 0 0.590768 7.372544 -2.864874
37 1 0 -0.347395 3.651233 -4.752864
38 6 0 -0.326498 1.373669 -3.598436
39 6 0 -0.060740 6.278355 -5.301045
40 1 0 0.447711 1.462932 -4.368903
41 1 0 -0.363781 0.346991 -3.235429
42 1 0 -1.296601 1.645156 -4.030217
43 1 0 -0.565485 7.241073 -5.135451
44 8 0 -0.807827 5.501673 -6.226756
45 6 0 1.339012 6.589967 -5.953450
46 1 0 -0.116151 5.361441 -6.917400
47 8 0 2.104068 7.377542 -5.359604
48 8 0 1.525285 5.983787 -7.052384
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395947 0.000000
3 C 2.416991 1.398000 0.000000
4 C 2.794371 2.423744 1.398154 0.000000
5 C 2.419057 2.795642 2.417949 1.396133 0.000000
6 C 1.397015 2.420642 2.792178 2.420010 1.396997
7 H 1.085863 2.152319 3.400251 3.880229 3.403778
8 H 2.168121 1.084766 2.143648 3.398218 3.880203
9 H 3.880047 3.403194 2.150970 1.085730 2.162404
10 H 3.404230 3.881399 3.400829 2.152259 1.085765
11 H 2.156216 3.404204 3.878020 3.403690 2.155992
12 N 3.725120 2.447258 1.433649 2.454320 3.730252
13 H 4.333794 3.115110 2.094075 2.850799 4.146819
14 C 4.571493 3.299313 2.449053 3.343305 4.605984
15 N 5.859147 4.534022 3.654040 4.467903 5.810106
16 H 6.176498 4.835630 3.908532 4.684412 6.059463
17 C 6.979003 5.686452 4.886860 5.646059 6.949205
18 C 7.619650 6.311875 5.775145 6.720992 7.964350
19 C 7.845473 6.636662 5.683071 6.177866 7.465790
20 C 8.813487 7.548712 6.976424 7.821516 9.051602
21 H 7.349690 6.030533 5.704779 6.814638 8.007045
22 S 9.251208 8.047303 7.230385 7.795679 9.037860
23 H 7.893368 6.761869 5.653802 5.907843 7.180367
24 H 9.600168 8.349165 7.887869 8.793189 9.991944
25 O 4.503818 3.408323 2.809334 3.596244 4.652261
26 H 4.094079 3.193220 3.385641 4.404539 5.099011
27 O 4.300398 3.657297 4.096204 5.042516 5.530358
28 C 4.803278 4.168998 4.869008 5.986175 6.445805
29 C 5.595876 5.232519 6.071436 7.100478 7.374304
30 C 5.072172 4.209419 4.900630 6.195586 6.811234
31 C 6.492179 6.138672 7.086859 8.206667 8.475069
32 H 5.774248 5.584214 6.376411 7.243184 7.393862
33 C 6.044124 5.291981 6.112733 7.436431 7.988126
34 O 4.761373 3.616060 4.023175 5.378665 6.206463
35 C 6.705696 6.180041 7.120722 8.370537 8.765196
36 H 7.254258 7.040412 8.033340 9.094002 9.261477
37 H 6.564749 5.722329 6.487671 7.861285 8.492134
38 C 5.521951 4.314078 4.641496 6.029016 6.942725
39 C 7.944318 7.469710 8.464702 9.740558 10.107656
40 H 5.380549 4.317476 4.880955 6.267425 7.038673
41 H 5.504344 4.184737 4.212981 5.545386 6.596136
42 H 6.571716 5.372174 5.652105 7.025547 7.978614
43 H 8.734888 8.293355 9.261075 10.505432 10.856621
44 O 8.543438 7.901221 8.794029 10.140212 10.646088
45 C 7.889758 7.640863 8.800427 10.020335 10.208972
46 H 8.568658 8.002566 8.973015 10.313160 10.755362
47 O 7.799253 7.749794 8.979796 10.101398 10.137457
48 O 8.263403 7.974827 9.130549 10.382892 10.602623
6 7 8 9 10
6 C 0.000000
7 H 2.156770 0.000000
8 H 3.412005 2.499260 0.000000
9 H 3.408313 4.965895 4.285563 0.000000
10 H 2.157523 4.302607 4.965934 2.489222 0.000000
11 H 1.085843 2.484860 4.311868 4.306578 2.485786
12 N 4.224977 4.597056 2.647037 2.668924 4.603605
13 H 4.747106 5.207682 3.297881 2.851411 4.929199
14 C 5.107218 5.374660 3.305259 3.396627 5.425101
15 N 6.399377 6.642184 4.407466 4.299837 6.563558
16 H 6.695773 6.974578 4.711026 4.443875 6.788455
17 C 7.531005 7.710839 5.484747 5.424976 7.660805
18 C 8.359846 8.202288 5.883853 6.650336 8.763335
19 C 8.212097 8.651915 6.587313 5.760026 8.029860
20 C 9.497038 9.397111 7.154036 7.668991 9.789081
21 H 8.241159 7.821085 5.438143 6.895513 8.893373
22 S 9.700360 9.972374 7.875336 7.429829 9.615563
23 H 8.078668 8.784764 6.879964 5.326669 7.617150
24 H 10.357273 10.106821 7.866330 8.693706 10.758659
25 O 5.032310 5.230814 3.432613 3.771442 5.454686
26 H 4.968467 4.467573 2.861179 4.956726 6.030309
27 O 5.207839 4.475156 3.293561 5.680700 6.442355
28 C 5.930733 4.726014 3.489923 6.702287 7.427714
29 C 6.695805 5.302839 4.595291 7.872129 8.313529
30 C 6.330491 5.002035 3.280461 6.885085 7.858442
31 C 7.696379 6.048196 5.355174 9.013894 9.451800
32 H 6.716364 5.490837 5.127481 8.002827 8.249011
33 C 7.378348 5.783250 4.278882 8.165287 9.052262
34 O 5.950062 4.944190 2.708153 5.954920 7.253768
35 C 8.018205 6.279116 5.237926 9.159739 9.801678
36 H 8.410900 6.720637 6.307969 9.924704 10.202712
37 H 7.923540 6.326731 4.653811 8.551313 9.572191
38 C 6.729816 5.693106 3.354385 6.534376 7.993606
39 C 9.289650 7.414686 6.486232 10.548929 11.154072
40 H 6.663095 5.396931 3.289353 6.882619 8.108517
41 H 6.580280 5.857834 3.393719 5.916443 7.602782
42 H 7.784102 6.707013 4.410606 7.470193 9.020915
43 H 10.042312 8.202205 7.348189 11.298381 11.881861
44 O 9.921843 8.099211 6.849174 10.883178 11.719270
45 C 9.228219 7.185160 6.703610 10.922891 11.236946
46 H 9.961443 8.050875 6.948312 11.099087 11.830452
47 O 9.065092 7.002031 6.918629 11.052237 11.117875
48 O 9.626817 7.557962 7.000929 11.279222 11.645144
11 12 13 14 15
11 H 0.000000
12 N 5.310724 0.000000
13 H 5.814062 1.011355 0.000000
14 C 6.173074 1.370202 2.056678 0.000000
15 N 7.476445 2.314107 2.471132 1.372799 0.000000
16 H 7.780655 2.483098 2.215468 2.070676 1.010841
17 C 8.584757 3.650731 3.891044 2.447493 1.422293
18 C 9.397233 4.575753 4.871977 3.385622 2.515166
19 C 9.236813 4.544983 4.746985 3.357555 2.460719
20 C 10.514553 5.815580 6.118091 4.552142 3.674066
21 H 9.267402 4.545616 4.855032 3.514336 2.822295
22 S 10.703972 6.111541 6.365313 4.836654 3.946919
23 H 9.079044 4.611544 4.743387 3.580492 2.838739
24 H 11.358205 6.753577 7.074532 5.503195 4.672037
25 O 6.026304 2.294924 3.176950 1.241666 2.288186
26 H 5.834465 3.320536 4.278532 2.704442 3.715593
27 O 5.946190 4.228915 5.196871 3.681838 4.678656
28 C 6.621584 4.917995 5.794320 4.471943 5.307623
29 C 7.221288 6.262607 7.152655 5.835020 6.676704
30 C 7.108558 4.691119 5.403773 4.346320 4.959292
31 C 8.182349 7.211424 8.020933 6.846879 7.571435
32 H 7.145253 6.702597 7.651091 6.239366 7.165791
33 C 8.080266 5.898441 6.510446 5.632231 6.111865
34 O 6.862035 3.532255 4.149541 3.214914 3.720926
35 C 8.589910 7.071557 7.757035 6.776813 7.342820
36 H 8.796054 8.235361 9.063922 7.869686 8.616861
37 H 8.662518 6.128620 6.595343 5.936526 6.240843
38 C 7.663868 3.920720 4.218091 3.801358 3.933850
39 C 9.808350 8.388005 8.994793 8.149706 8.622059
40 H 7.523697 4.380122 4.609569 4.550503 4.815766
41 H 7.579308 3.256988 3.366273 3.217906 3.159256
42 H 8.714471 4.826353 5.090676 4.496662 4.384579
43 H 10.532037 9.184888 9.841052 8.834804 9.292196
44 O 10.529054 8.522328 9.002624 8.285362 8.558150
45 C 9.610858 8.922592 9.503458 8.901061 9.508507
46 H 10.522208 8.771327 9.198621 8.681810 8.997087
47 O 9.326539 9.275713 9.932866 9.275822 10.021390
48 O 10.025143 9.196103 9.662109 9.290163 9.819539
16 17 18 19 20
16 H 0.000000
17 C 2.095439 0.000000
18 C 3.076110 1.434231 0.000000
19 C 3.000312 1.370131 2.338183 0.000000
20 C 4.218889 2.328212 1.364452 2.492190 0.000000
21 H 3.287849 2.219201 1.083528 3.355336 2.169446
22 S 4.476556 2.567783 2.573946 1.730906 1.740128
23 H 3.258188 2.204659 3.383250 1.080653 3.547668
24 H 5.186660 3.378003 2.207690 3.543059 1.080816
25 O 3.185480 2.794510 3.524017 3.526435 4.512467
26 H 4.540106 4.096656 4.257722 5.009230 5.227013
27 O 5.510918 4.952822 4.963441 5.811977 5.816717
28 C 6.040420 5.560149 5.275116 6.580480 6.148861
29 C 7.428363 6.833818 6.439691 7.786001 7.167878
30 C 5.525587 5.293523 4.865722 6.493847 5.874947
31 C 8.239015 7.712018 7.135568 8.751353 7.846020
32 H 7.985664 7.276487 6.979221 8.092503 7.612697
33 C 6.576814 6.388123 5.756450 7.625365 6.686701
34 O 4.196461 4.231837 3.981987 5.514039 5.172953
35 C 7.881808 7.531382 6.848256 8.693313 7.640367
36 H 9.306260 8.713327 8.108958 9.704568 8.737187
37 H 6.561349 6.546107 5.843410 7.844080 6.805614
38 C 4.092103 4.512361 4.156411 5.877878 5.397592
39 C 9.079984 8.789873 7.991467 9.981739 8.730596
40 H 4.870879 5.536325 5.245894 6.900791 6.490155
41 H 3.134294 3.914118 3.799420 5.272637 5.121083
42 H 4.548609 4.661806 3.979615 6.002184 5.073169
43 H 9.817354 9.328585 8.452243 10.448922 9.053205
44 O 8.898323 8.697396 7.794171 9.935708 8.528346
45 C 9.909119 9.861240 9.203416 11.091532 10.054100
46 H 9.265031 9.264642 8.441215 10.546305 9.262222
47 O 10.490918 10.396816 9.825037 11.575067 10.663952
48 O 10.100139 10.254598 9.600542 11.543820 10.515029
21 22 23 24 25
21 H 0.000000
22 S 3.625534 0.000000
23 H 4.355994 2.467046 0.000000
24 H 2.652924 2.463617 4.575013 0.000000
25 O 3.692876 4.779743 3.797467 5.390206 0.000000
26 H 4.026057 5.917291 5.478993 5.850232 1.843935
27 O 4.674274 6.562268 6.303386 6.320039 2.750268
28 C 4.724803 7.189762 7.211616 6.486190 3.771557
29 C 5.876785 8.236105 8.430499 7.365482 5.044067
30 C 4.091899 7.123153 7.214409 6.179757 4.009727
31 C 6.419511 9.098795 9.480908 7.904954 6.192732
32 H 6.549576 8.518856 8.661141 7.828963 5.297045
33 C 4.840736 8.106013 8.418569 6.815004 5.382615
34 O 3.234332 6.341983 6.197840 5.649561 3.195378
35 C 5.981413 9.051371 9.489368 7.661949 6.349844
36 H 7.414771 9.974497 10.430278 8.730509 7.153363
37 H 4.831512 8.314590 8.671693 6.894807 5.893400
38 C 3.245711 6.689799 6.600754 5.819840 4.174457
39 C 7.049500 10.246636 10.825522 8.630623 7.807145
40 H 4.332257 7.773716 7.568497 6.890828 4.951208
41 H 3.041532 6.251061 5.916799 5.687915 3.884770
42 H 2.936378 6.550405 6.846827 5.312224 4.800954
43 H 7.556682 10.566369 11.318823 8.853856 8.382187
44 O 6.773721 10.146447 10.833658 8.364394 8.119254
45 C 8.258241 11.518413 11.865187 10.042437 8.604087
46 H 7.400532 10.865741 11.409434 9.155858 8.594681
47 O 8.948116 12.037688 12.294715 10.690776 8.859352
48 O 8.599016 12.025595 12.320663 10.513529 9.153473
26 27 28 29 30
26 H 0.000000
27 O 0.981905 0.000000
28 C 1.962816 1.360990 0.000000
29 C 3.217171 2.371757 1.396228 0.000000
30 C 2.522702 2.434264 1.411079 2.412611 0.000000
31 C 4.389676 3.657889 2.430614 1.396045 2.789476
32 H 3.535863 2.567879 2.132651 1.086398 3.388989
33 C 3.906469 3.694494 2.433386 2.780316 1.395130
34 O 2.288828 2.731665 2.350326 3.631685 1.376292
35 C 4.678078 4.187827 2.827596 2.427067 2.433818
36 H 5.334086 4.521056 3.407962 2.150582 3.874924
37 H 4.636007 4.589057 3.421021 3.862704 2.161912
38 C 3.655492 4.156945 3.662729 4.812802 2.402086
39 C 6.179410 5.709269 4.348964 3.828490 3.824305
40 H 4.273642 4.663428 4.019399 5.023224 2.717021
41 H 3.865146 4.565086 4.364924 5.632633 3.275989
42 H 4.263090 4.683782 4.048082 5.061762 2.733026
43 H 6.715733 6.151067 4.822964 4.068092 4.517750
44 O 6.684914 6.395267 5.062872 4.856076 4.190018
45 C 6.932876 6.432634 5.118537 4.524567 4.670004
46 H 7.167893 6.901207 5.573993 5.387662 4.654076
47 O 7.098463 6.471769 5.241595 4.408605 5.111765
48 O 7.600977 7.226508 5.928005 5.549347 5.239048
31 32 33 34 35
31 C 0.000000
32 H 2.166955 0.000000
33 C 2.407352 3.866573 0.000000
34 O 4.162950 4.481727 2.455921 0.000000
35 C 1.397930 3.416821 1.401469 3.722590 0.000000
36 H 1.085502 2.493582 3.394480 5.247886 2.153960
37 H 3.379295 4.948997 1.082719 2.745424 2.135870
38 C 5.047070 5.757568 2.844404 1.425560 4.245384
39 C 2.544314 4.709392 2.534070 4.989829 1.521569
40 H 5.080555 6.008333 2.823512 2.090596 4.153804
41 H 6.021250 6.496740 3.908719 2.015900 5.305163
42 H 5.117297 6.049541 2.837331 2.091161 4.178727
43 H 2.708072 4.793775 3.341874 5.753709 2.141341
44 O 3.728053 5.832192 2.805044 5.085551 2.445882
45 C 3.281747 5.299778 3.475864 5.790723 2.554565
46 H 4.252108 6.363381 3.272740 5.478980 2.975555
47 O 3.227241 4.971462 4.131658 6.322631 3.032092
48 O 4.389739 6.399717 3.988355 6.162383 3.429225
36 37 38 39 40
36 H 0.000000
37 H 4.277009 0.000000
38 C 6.112773 2.553515 0.000000
39 C 2.748935 2.698970 5.198601 0.000000
40 H 6.099679 2.359721 1.095895 4.931096 0.000000
41 H 7.099779 3.636055 1.089602 6.288059 1.785667
42 H 6.141918 2.334000 1.096011 4.960735 1.786208
43 H 2.551416 3.616751 6.070087 1.099553 5.916171
44 O 4.093712 2.410079 4.917332 1.420674 4.619461
45 C 3.272857 3.594654 5.960686 1.575449 5.439825
46 H 4.578999 2.768303 5.192503 1.859141 4.691604
47 O 2.917838 4.501464 6.712366 2.428587 6.221545
48 O 4.509679 3.773000 6.050788 2.381057 5.366597
41 42 43 44 45
41 H 0.000000
42 H 1.785238 0.000000
43 H 7.153960 5.750684 0.000000
44 O 5.976283 4.465020 2.067653 0.000000
45 C 7.018682 5.924225 2.172595 2.422395 0.000000
46 H 6.225989 4.851810 2.628738 0.987456 2.134473
47 O 7.747970 6.796475 2.682421 3.570710 1.248294
48 O 7.064785 5.993351 3.102696 2.521409 1.268782
46 47 48
46 H 0.000000
47 O 3.379462 0.000000
48 O 1.760639 2.267828 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 4.79D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.301834 4.338989 0.010453
2 6 0 0.749134 3.123729 -0.510827
3 6 0 2.120995 2.874674 -0.612667
4 6 0 3.043371 3.845841 -0.211556
5 6 0 2.591533 5.063452 0.300747
6 6 0 1.221197 5.310660 0.413292
7 1 0 -0.763828 4.530570 0.092681
8 1 0 0.052433 2.354130 -0.825538
9 1 0 4.106050 3.643363 -0.303884
10 1 0 3.309159 5.816499 0.611904
11 1 0 0.871096 6.258136 0.811755
12 7 0 2.576152 1.646432 -1.195421
13 1 0 3.025344 1.709719 -2.099335
14 6 0 2.775619 0.521086 -0.439603
15 7 0 3.382521 -0.520383 -1.096557
16 1 0 3.658796 -0.412947 -2.062957
17 6 0 3.659854 -1.761015 -0.458720
18 6 0 2.743646 -2.864380 -0.445727
19 6 0 4.852990 -2.049988 0.149705
20 6 0 3.255908 -3.962938 0.180761
21 1 0 1.750118 -2.811994 -0.874900
22 16 0 4.871054 -3.670233 0.758405
23 1 0 5.711286 -1.403663 0.265466
24 1 0 2.793159 -4.926375 0.341432
25 8 0 2.424330 0.435785 0.748276
26 1 0 0.641797 0.442497 1.220105
27 8 0 -0.079655 0.487337 1.884662
28 6 0 -1.265562 0.019223 1.408441
29 6 0 -2.361122 -0.032017 2.272485
30 6 0 -1.434215 -0.426323 0.080213
31 6 0 -3.595947 -0.519591 1.840722
32 1 0 -2.219855 0.313009 3.292907
33 6 0 -2.670556 -0.911600 -0.346816
34 8 0 -0.313451 -0.326805 -0.712357
35 6 0 -3.764456 -0.968022 0.527435
36 1 0 -4.433772 -0.544435 2.530466
37 1 0 -2.806555 -1.279427 -1.356018
38 6 0 -0.421642 -0.721356 -2.077950
39 6 0 -5.111530 -1.475398 0.034350
40 1 0 -1.172966 -0.124477 -2.607321
41 1 0 0.560209 -0.544449 -2.516020
42 1 0 -0.677195 -1.783339 -2.168088
43 1 0 -5.573467 -2.071984 0.834172
44 8 0 -4.996085 -2.263611 -1.141960
45 6 0 -6.087911 -0.279927 -0.281198
46 1 0 -5.511699 -1.699575 -1.767319
47 8 0 -6.434547 0.462531 0.660522
48 8 0 -6.423910 -0.217047 -1.503064
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1752357 0.0874398
0.0650983
Leave Link 202 at Thu Oct 20 15:43:59 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2802.5714590218 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3859
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.26D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 274
GePol: Fraction of low-weight points (<1% of avg) = 7.10%
GePol: Cavity surface area = 488.583 Ang**2
GePol: Cavity volume = 542.711 Ang**3
Leave Link 301 at Thu Oct 20 15:43:59 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:44:00 2022, MaxMem= 27487764480 cpu:
6.7 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:44:00 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999870 0.000297 0.000746 0.016115 Ang= 1.85 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84736754997
Leave Link 401 at Thu Oct 20 15:44:04 2022, MaxMem= 27487764480 cpu:
28.6 elap: 3.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 44675643.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3599.
Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3190 99.
Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3599.
Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3623 3074.
E= -1732.78664701220
DIIS: error= 2.61D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.78664701220 IErMin= 1 ErrMin= 2.61D-03
ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-03 BMatP= 3.56D-03
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.903 Goal= None Shift= 0.000
GapD= 1.903 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.85D-04 MaxDP=7.12D-03 OVMax= 1.12D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.85D-04 CP: 1.00D+00
E= -1732.79314131689 Delta-E= -0.006494304695 Rises=F Damp=F
DIIS: error= 2.35D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79314131689 IErMin= 2 ErrMin= 2.35D-04
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 3.56D-03
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com: -0.719D-01 0.107D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.717D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.83D-05 MaxDP=1.18D-03 DE=-6.49D-03 OVMax= 2.51D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.36D-05 CP: 1.00D+00 1.08D+00
E= -1732.79318923555 Delta-E= -0.000047918663 Rises=F Damp=F
DIIS: error= 1.89D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79318923555 IErMin= 3 ErrMin= 1.89D-04
ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 4.05D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
Coeff-Com: -0.448D-01 0.600D+00 0.445D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.447D-01 0.599D+00 0.446D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.35D-05 MaxDP=8.45D-04 DE=-4.79D-05 OVMax= 1.47D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 9.83D-06 CP: 1.00D+00 1.09D+00 6.13D-01
E= -1732.79321729733 Delta-E= -0.000028061773 Rises=F Damp=F
DIIS: error= 6.41D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79321729733 IErMin= 4 ErrMin= 6.41D-05
ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 3.63D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.902D-02 0.107D+00 0.243D+00 0.659D+00
Coeff: -0.902D-02 0.107D+00 0.243D+00 0.659D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.81D-06 MaxDP=2.86D-04 DE=-2.81D-05 OVMax= 4.06D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 2.42D-06 CP: 1.00D+00 1.10D+00 7.06D-01 8.03D-01
E= -1732.79321985401 Delta-E= -0.000002556682 Rises=F Damp=F
DIIS: error= 2.42D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79321985401 IErMin= 5 ErrMin= 2.42D-05
ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 3.41D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.183D-02 0.156D-01 0.105D+00 0.370D+00 0.512D+00
Coeff: -0.183D-02 0.156D-01 0.105D+00 0.370D+00 0.512D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=1.23D-04 DE=-2.56D-06 OVMax= 1.98D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 8.23D-07 CP: 1.00D+00 1.10D+00 7.16D-01 8.35D-01 5.80D-01
E= -1732.79322014765 Delta-E= -0.000000293644 Rises=F Damp=F
DIIS: error= 1.05D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79322014765 IErMin= 6 ErrMin= 1.05D-05
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 3.98D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.582D-03-0.114D-01 0.164D-01 0.941D-01 0.290D+00 0.610D+00
Coeff: 0.582D-03-0.114D-01 0.164D-01 0.941D-01 0.290D+00 0.610D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.76D-07 MaxDP=4.29D-05 DE=-2.94D-07 OVMax= 5.73D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 3.15D-07 CP: 1.00D+00 1.10D+00 7.19D-01 8.47D-01 6.49D-01
CP: 6.54D-01
E= -1732.79322018303 Delta-E= -0.000000035379 Rises=F Damp=F
DIIS: error= 3.54D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79322018303 IErMin= 7 ErrMin= 3.54D-06
ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 4.91D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.502D-03-0.829D-02 0.155D-02 0.279D-01 0.137D+00 0.375D+00
Coeff-Com: 0.466D+00
Coeff: 0.502D-03-0.829D-02 0.155D-02 0.279D-01 0.137D+00 0.375D+00
Coeff: 0.466D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.72D-07 MaxDP=1.25D-05 DE=-3.54D-08 OVMax= 2.36D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.07D-07 CP: 1.00D+00 1.10D+00 7.20D-01 8.47D-01 6.63D-01
CP: 7.22D-01 6.34D-01
E= -1732.79322018902 Delta-E= -0.000000005989 Rises=F Damp=F
DIIS: error= 7.03D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79322018902 IErMin= 8 ErrMin= 7.03D-07
ErrMax= 7.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 7.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.167D-03-0.256D-02-0.106D-02 0.256D-02 0.324D-01 0.110D+00
Coeff-Com: 0.219D+00 0.640D+00
Coeff: 0.167D-03-0.256D-02-0.106D-02 0.256D-02 0.324D-01 0.110D+00
Coeff: 0.219D+00 0.640D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.67D-08 MaxDP=3.36D-06 DE=-5.99D-09 OVMax= 4.97D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 3.73D-08 CP: 1.00D+00 1.10D+00 7.20D-01 8.48D-01 6.65D-01
CP: 7.32D-01 6.86D-01 8.18D-01
E= -1732.79322018924 Delta-E= -0.000000000221 Rises=F Damp=F
DIIS: error= 2.89D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79322018924 IErMin= 9 ErrMin= 2.89D-07
ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-11 BMatP= 3.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.115D-04-0.644D-04-0.883D-03-0.329D-02-0.431D-02 0.184D-03
Coeff-Com: 0.483D-01 0.370D+00 0.590D+00
Coeff: 0.115D-04-0.644D-04-0.883D-03-0.329D-02-0.431D-02 0.184D-03
Coeff: 0.483D-01 0.370D+00 0.590D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.93D-08 MaxDP=9.66D-07 DE=-2.21D-10 OVMax= 1.67D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 1.10D-08 CP: 1.00D+00 1.10D+00 7.20D-01 8.48D-01 6.65D-01
CP: 7.34D-01 6.99D-01 8.91D-01 6.60D-01
E= -1732.79322018930 Delta-E= -0.000000000052 Rises=F Damp=F
DIIS: error= 8.74D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79322018930 IErMin=10 ErrMin= 8.74D-08
ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 7.58D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.650D-05 0.160D-03-0.376D-03-0.187D-02-0.457D-02-0.789D-02
Coeff-Com: 0.894D-02 0.142D+00 0.302D+00 0.561D+00
Coeff: -0.650D-05 0.160D-03-0.376D-03-0.187D-02-0.457D-02-0.789D-02
Coeff: 0.894D-02 0.142D+00 0.302D+00 0.561D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.45D-09 MaxDP=2.88D-07 DE=-5.23D-11 OVMax= 5.40D-07

Error on total polarization charges = 0.01265

SCF Done: E(RB3LYP) = -1732.79322019 A.U. after 10 cycles
NFock= 10 Conv=0.54D-08 -V/T= 2.0079
KE= 1.719272143691D+03 PE=-9.688858198880D+03 EE= 3.434221375978D+03
Leave Link 502 at Thu Oct 20 15:45:43 2022, MaxMem= 27487764480 cpu:
771.9 elap: 99.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 286
Leave Link 701 at Thu Oct 20 15:45:51 2022, MaxMem= 27487764480 cpu:
49.5 elap: 7.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:45:51 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:46:21 2022, MaxMem= 27487764480 cpu:
228.3 elap: 30.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.24259670D+01 6.27242766D-01-2.52098681D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000022515 -0.000057225 -0.000144406
2 6 -0.001043226 0.001250409 0.001413263
3 6 0.000999176 -0.001469811 -0.002424001
4 6 0.000191718 0.000048795 -0.000041006
5 6 -0.000053223 -0.000021260 -0.000073348
6 6 0.000074988 0.000001314 0.000045410
7 1 -0.000076462 0.000055096 0.000032981
8 1 0.000328626 -0.000036792 -0.000078294
9 1 0.000009406 -0.000013041 0.000051603
10 1 0.000019602 -0.000035510 -0.000012321
11 1 -0.000003397 0.000012884 0.000031081
12 7 0.001322420 -0.000911393 0.001040778
13 1 0.000060737 -0.000320658 0.000401081
14 6 -0.002060492 0.004544838 0.001544706
15 7 0.000184509 -0.000137366 0.001441475
16 1 0.000098966 -0.000249051 0.000165907
17 6 -0.000628877 -0.001019851 -0.002056605
18 6 0.000510004 0.001279485 0.000688382
19 6 -0.000057346 -0.000103800 0.000001448
20 6 0.000173179 -0.000118032 -0.000113928
21 1 -0.000394967 -0.000181610 0.000085699
22 16 -0.000016309 -0.000073605 0.000094848
23 1 -0.000011774 0.000042390 0.000085643
24 1 0.000035084 0.000035375 0.000042304
25 8 0.000547904 -0.002417192 -0.002190142
26 1 -0.000971138 0.000078489 0.000200344
27 8 0.001223635 -0.000586621 -0.000064145
28 6 -0.000562827 0.000571087 0.000138957
29 6 -0.000143407 -0.000762124 0.000616455
30 6 0.000794827 -0.000452165 -0.000553085
31 6 -0.000125744 0.000369800 -0.000329496
32 1 -0.000123339 0.000221078 -0.000163647
33 6 -0.000535471 -0.000555975 0.000311270
34 8 -0.000440329 0.000123105 -0.000332764
35 6 -0.000225325 0.000939918 -0.000302451
36 1 0.000051487 -0.000120223 -0.000352565
37 1 0.000162975 -0.000022714 -0.000050680
38 6 0.000244631 0.000554976 0.000736222
39 6 -0.000147651 -0.002066226 -0.000766418
40 1 -0.000007832 0.000000206 -0.000157762
41 1 0.000004478 -0.000248088 -0.000085028
42 1 -0.000071737 -0.000015433 -0.000161863
43 1 0.000399232 0.001155310 0.000148441
44 8 -0.001075150 0.000157325 0.002545830
45 6 -0.000247569 0.000037460 -0.000416707
46 1 0.001353093 0.000193200 -0.001261416
47 8 -0.000186531 0.000092661 0.000270166
48 8 0.000396934 0.000230565 -0.000002215
-------------------------------------------------------------------
Cartesian Forces: Max 0.004544838 RMS 0.000807569
Leave Link 716 at Thu Oct 20 15:46:21 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:46:24 2022, MaxMem= 27487764480 cpu:
15.5 elap: 3.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.414478 1.473210 -0.537057
2 6 0 3.144703 1.005483 -0.879327
3 6 0 2.547422 -0.002547 -0.116601
4 6 0 3.227554 -0.558384 0.971163
5 6 0 4.502846 -0.095997 1.301597
6 6 0 5.096282 0.921101 0.550116
7 1 0 4.876992 2.258506 -1.127401
8 1 0 2.599347 1.415162 -1.722682
9 1 0 2.757788 -1.348010 1.549836
10 1 0 5.030381 -0.529115 2.146016
11 1 0 6.088199 1.279363 0.808388
12 7 0 1.268324 -0.517892 -0.511210
13 1 0 1.246537 -1.505503 -0.730868
14 6 0 0.102938 0.050598 -0.060708
15 7 0 -1.031640 -0.678330 -0.313945
16 1 0 -0.955055 -1.601449 -0.719087
17 6 0 -2.326954 -0.224515 0.059306
18 6 0 -3.158929 0.568558 -0.798789
19 6 0 -2.937779 -0.553984 1.240413
20 6 0 -4.377983 0.833982 -0.246684
21 1 0 -2.837701 0.920681 -1.771969
22 16 0 -4.534269 0.109650 1.327690
23 1 0 -2.538451 -1.146550 2.051117
24 1 0 -5.197937 1.403669 -0.660488
25 8 0 0.059867 1.163054 0.488444
26 1 0 0.576202 2.698166 -0.335561
27 8 0 0.816728 3.650865 -0.347319
28 6 0 0.554578 4.249773 -1.540515
29 6 0 0.683550 5.636999 -1.635861
30 6 0 0.167569 3.529429 -2.690012
31 6 0 0.422737 6.303805 -2.834546
32 1 0 0.989076 6.181120 -0.746624
33 6 0 -0.096264 4.200694 -3.884765
34 8 0 0.092989 2.166112 -2.522431
35 6 0 0.024443 5.594208 -3.971284
36 1 0 0.539370 7.381661 -2.886589
37 1 0 -0.419971 3.662019 -4.766352
38 6 0 -0.224894 1.367502 -3.659202
39 6 0 -0.238520 6.306127 -5.290646
40 1 0 0.506240 1.509411 -4.463105
41 1 0 -0.193493 0.334075 -3.314171
42 1 0 -1.226696 1.594934 -4.041488
43 1 0 -0.786902 7.235293 -5.079982
44 8 0 -0.984730 5.507773 -6.198938
45 6 0 1.110904 6.708574 -5.994528
46 1 0 -0.315679 5.414450 -6.919844
47 8 0 1.851729 7.530654 -5.414991
48 8 0 1.288523 6.133916 -7.112314
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395796 0.000000
3 C 2.416721 1.398077 0.000000
4 C 2.794797 2.424223 1.398129 0.000000
5 C 2.418857 2.795397 2.417375 1.396193 0.000000
6 C 1.397006 2.420556 2.791832 2.420393 1.396918
7 H 1.085870 2.152309 3.400143 3.880655 3.403484
8 H 2.168819 1.084665 2.142916 3.397989 3.879842
9 H 3.880596 3.404330 2.152101 1.085842 2.162032
10 H 3.404045 3.881169 3.400264 2.152050 1.085784
11 H 2.156187 3.404052 3.877629 3.403983 2.155972
12 N 3.723364 2.444786 1.434360 2.457164 3.731809
13 H 4.352717 3.151209 2.080505 2.778196 4.089152
14 C 4.565098 3.291546 2.445701 3.346468 4.608314
15 N 5.859958 4.538361 3.647645 4.450464 5.794793
16 H 6.190198 4.861047 3.897027 4.630243 6.011508
17 C 6.977452 5.686208 4.882598 5.638752 6.943053
18 C 7.631736 6.319269 5.775291 6.722343 7.972205
19 C 7.831003 6.627354 5.677412 6.171212 7.454958
20 C 8.820448 7.551188 6.976957 7.827262 9.062624
21 H 7.377289 6.049227 5.708952 6.819071 8.022722
22 S 9.242113 8.039903 7.228340 7.798672 9.039492
23 H 7.867974 6.746628 5.645693 5.895682 7.158583
24 H 9.613459 8.355004 7.890744 8.803456 10.010193
25 O 4.484472 3.378141 2.812941 3.637390 4.688975
26 H 4.034041 3.123789 3.350746 4.397990 5.089810
27 O 4.209749 3.563782 4.049191 5.026753 5.508663
28 C 4.859532 4.203728 4.907258 6.047454 6.523200
29 C 5.697748 5.299110 6.130795 7.186884 7.488854
30 C 5.186472 4.302582 4.976043 6.283147 6.918908
31 C 6.674361 6.269306 7.188295 8.333070 8.643636
32 H 5.825951 5.608169 6.408050 7.306332 7.479571
33 C 6.244446 5.453980 6.233407 7.568132 8.155471
34 O 4.805943 3.655107 4.063907 5.427115 6.259966
35 C 6.931735 6.352371 7.248977 8.517165 8.957556
36 H 7.446244 7.174435 8.138282 9.227833 9.442744
37 H 6.785994 5.905340 6.622284 8.002207 8.670456
38 C 5.593098 4.383257 4.702424 6.088409 7.007345
39 C 8.222170 7.681325 8.621576 9.916926 10.340474
40 H 5.539809 4.478715 5.034336 6.419704 7.195970
41 H 5.499399 4.186025 4.224971 5.555550 6.598930
42 H 6.642190 5.427323 5.674561 7.042996 8.014702
43 H 8.994115 8.480186 9.388247 10.652399 11.065884
44 O 8.802615 8.100685 8.935018 10.293296 10.852362
45 C 8.252674 7.926340 9.036191 10.286386 10.537595
46 H 8.868355 8.240211 9.155616 10.511767 11.007966
47 O 8.188684 8.051204 9.236127 10.397518 10.502704
48 O 8.644523 8.282291 9.390474 10.671894 10.951602
6 7 8 9 10
6 C 0.000000
7 H 2.156571 0.000000
8 H 3.412388 2.500651 0.000000
9 H 3.408352 4.966445 4.285977 0.000000
10 H 2.157398 4.302280 4.965578 2.488111 0.000000
11 H 1.085797 2.484556 4.312406 4.306329 2.485724
12 N 4.224971 4.594623 2.641209 2.674979 4.605871
13 H 4.727564 5.244541 3.368097 2.740492 4.852552
14 C 5.105328 5.366963 3.294883 3.405611 5.430046
15 N 6.391887 6.648207 4.421687 4.275736 6.543834
16 H 6.677786 7.005622 4.768744 4.358607 6.721916
17 C 7.527136 7.711713 5.489305 5.416506 7.653596
18 C 8.372117 8.218269 5.893052 6.648069 8.771634
19 C 8.197471 8.636394 6.581583 5.758968 8.019496
20 C 9.508111 9.405291 7.155381 7.675142 9.803079
21 H 8.266811 7.856318 5.459709 6.891361 8.908380
22 S 9.695906 9.960767 7.867503 7.439638 9.620821
23 H 8.050922 8.757065 6.870291 5.323723 7.594567
24 H 10.376386 10.121905 7.869310 8.703496 10.781030
25 O 5.042601 5.197660 3.376625 3.835463 5.506087
26 H 4.936954 4.395124 2.768270 4.968459 6.034342
27 O 5.154763 4.362675 3.172967 5.688204 6.437688
28 C 6.006485 4.776931 3.499897 6.763104 7.514060
29 C 6.818386 5.409040 4.636995 7.952452 8.439106
30 C 6.449343 5.122077 3.364432 6.962397 7.969059
31 C 7.891227 6.254533 5.465592 9.122804 9.629392
32 H 6.798417 5.536044 5.124453 8.067829 8.350255
33 C 7.575383 6.009029 4.438480 8.274577 9.220840
34 O 6.001961 4.984109 2.735938 6.002797 7.310026
35 C 8.246487 6.539252 5.399145 9.281613 9.998793
36 H 8.620628 6.939484 6.418512 10.040439 10.395993
37 H 8.136738 6.577966 4.840307 8.665609 9.749501
38 C 6.799452 5.764820 3.424722 6.588208 8.057024
39 C 9.569384 7.738495 6.686209 10.693730 11.392356
40 H 6.822535 5.549013 3.449623 7.027787 8.264618
41 H 6.577160 5.847668 3.391393 5.932794 7.605761
42 H 7.843273 6.796120 4.477475 7.469936 9.052502
43 H 10.304313 8.512990 7.524099 11.410189 12.097184
44 O 10.176738 8.404643 7.044994 11.002350 11.927440
45 C 9.602627 7.594436 6.963070 11.159669 11.576480
46 H 10.260595 8.395012 7.176501 11.265547 12.087024
47 O 9.476065 7.438494 7.182710 11.320797 11.499240
48 O 10.019246 7.982174 7.282378 11.539965 12.004755
11 12 13 14 15
11 H 0.000000
12 N 5.310618 0.000000
13 H 5.793659 1.011978 0.000000
14 C 6.171592 1.372683 2.044110 0.000000
15 N 7.468889 2.313977 2.459295 1.372126 0.000000
16 H 7.761423 2.482080 2.203713 2.069316 1.011016
17 C 8.581235 3.652066 3.877518 2.448360 1.422359
18 C 9.412632 4.567674 4.869751 3.384202 2.512999
19 C 9.220418 4.556401 4.722271 3.362201 2.462693
20 C 10.528652 5.811912 6.110880 4.552683 3.672822
21 H 9.298311 4.529729 4.863256 3.511811 2.818604
22 S 10.699286 6.119268 6.345400 4.840952 3.947694
23 H 9.047018 4.631659 4.711096 3.587464 2.843102
24 H 11.382000 6.747386 7.071031 5.503618 4.670422
25 O 6.037937 2.298969 3.164823 1.241363 2.286025
26 H 5.805492 3.294376 4.275096 2.703542 3.739832
27 O 5.894751 4.196348 5.188446 3.681517 4.707388
28 C 6.705344 4.929456 5.852994 4.475140 5.320410
29 C 7.360270 6.284066 7.221586 5.833190 6.676281
30 C 7.235708 4.726484 5.509353 4.361157 4.978859
31 C 8.403181 7.255926 8.129539 6.848288 7.564314
32 H 7.241984 6.708962 7.690950 6.232097 7.163977
33 C 8.295025 5.958861 6.656641 5.646804 6.118052
34 O 6.915434 3.553913 4.245130 3.245856 3.772672
35 C 8.844902 7.132821 7.899349 6.784570 7.337314
36 H 9.037721 8.281108 9.172181 7.868963 8.605233
37 H 8.894439 6.199050 6.765032 5.954736 6.247935
38 C 7.734487 3.961599 4.358258 3.845891 4.003376
39 C 10.123929 8.466453 9.166163 8.160913 8.612737
40 H 7.681135 4.506462 4.854620 4.655307 4.936275
41 H 7.572894 3.274042 3.482986 3.279215 3.275487
42 H 8.782288 4.811655 5.166217 4.472081 4.370395
43 H 10.835728 9.230900 9.972521 8.809357 9.241236
44 O 10.817042 8.586917 9.168664 8.285026 8.538338
45 C 10.026438 9.072672 9.756822 8.975236 9.561688
46 H 10.855145 8.875378 9.414335 8.717448 9.015125
47 O 9.785538 9.442803 10.196049 9.363646 10.085728
48 O 10.456629 9.371314 9.954162 9.388159 9.899882
16 17 18 19 20
16 H 0.000000
17 C 2.093789 0.000000
18 C 3.093920 1.434390 0.000000
19 C 2.977922 1.369916 2.338237 0.000000
20 C 4.227402 2.328253 1.364318 2.492407 0.000000
21 H 3.318743 2.219438 1.083632 3.355458 2.169443
22 S 4.464071 2.567625 2.573727 1.731128 1.740039
23 H 3.223059 2.205038 3.383571 1.080666 3.547714
24 H 5.199636 3.378110 2.207735 3.543182 1.080787
25 O 3.182872 2.793998 3.517250 3.535472 4.510345
26 H 4.580232 4.138393 4.324467 5.040658 5.294055
27 O 5.555558 5.006661 5.050771 5.856447 5.910159
28 C 6.098404 5.557150 5.281253 6.557911 6.137734
29 C 7.478010 6.803976 6.415172 7.727565 7.114626
30 C 5.609879 5.279535 4.838292 6.462638 5.822141
31 C 8.298585 7.652068 7.061564 8.656075 7.724176
32 H 8.021769 7.257944 6.979221 8.045504 7.592572
33 C 6.665126 6.333573 5.665296 7.546431 6.550076
34 O 4.306386 4.270432 4.012242 5.544680 5.190682
35 C 7.956990 7.458704 6.742088 8.587015 7.477550
36 H 9.360964 8.645695 8.028369 9.596728 8.603578
37 H 6.661138 6.482955 5.728259 7.758561 6.640109
38 C 4.241707 4.558561 4.174785 5.920987 5.401673
39 C 9.162005 8.696714 7.850176 9.848952 8.515931
40 H 5.082371 5.611211 5.267435 6.974882 6.487683
41 H 3.325761 4.030388 3.895630 5.391103 5.212421
42 H 4.618333 4.619250 3.911785 5.953497 4.991011
43 H 9.855642 9.188731 8.270458 10.258972 8.788254
44 O 8.976117 8.592224 7.634435 9.793020 8.293842
45 C 10.057581 9.825248 9.106425 11.021840 9.883138
46 H 9.385149 9.195199 8.308673 10.444492 9.056161
47 O 10.645415 10.371691 9.740985 11.514998 10.505528
48 O 10.283135 10.243703 9.519119 11.504681 10.360283
21 22 23 24 25
21 H 0.000000
22 S 3.625466 0.000000
23 H 4.356488 2.466713 0.000000
24 H 2.653184 2.463288 4.574853 0.000000
25 O 3.682949 4.787492 3.811493 5.387248 0.000000
26 H 4.108217 5.965209 5.493554 5.926380 1.817183
27 O 4.778951 6.631668 6.326525 6.428387 2.731399
28 C 4.758569 7.159859 7.182406 6.478132 3.726828
29 C 5.887392 8.158423 8.366101 7.311931 4.991777
30 C 4.084117 7.067113 7.187881 6.117719 3.964078
31 C 6.382596 8.958999 9.388617 7.767229 6.131987
32 H 6.585421 8.465983 8.600323 7.817327 5.250696
33 C 4.768423 7.975099 8.354160 6.651796 5.326968
34 O 3.271579 6.361130 6.230212 5.660570 3.173735
35 C 5.905142 8.884895 9.395508 7.469622 6.286936
36 H 7.375042 9.817541 10.323968 8.579547 7.091675
37 H 4.725111 8.166034 8.607449 6.692327 5.838489
38 C 3.253929 6.709843 6.654378 5.807302 4.162434
39 C 6.938289 10.032555 10.711376 8.370680 7.741971
40 H 4.332522 7.803804 7.665465 6.856290 4.983678
41 H 3.116781 6.359211 6.039652 5.764593 3.900164
42 H 2.863680 6.478748 6.808544 5.219052 4.728853
43 H 7.417751 10.289597 11.143419 8.543828 8.282299
44 O 6.638747 9.919127 10.712492 8.078937 8.042938
45 C 8.180536 11.359078 11.821725 9.818120 8.595720
46 H 7.283897 10.675168 11.334266 8.893950 8.549745
47 O 8.885612 11.887641 12.260111 10.480604 8.866095
48 O 8.527767 11.892449 12.313382 10.299295 9.164638
26 27 28 29 30
26 H 0.000000
27 O 0.982663 0.000000
28 C 1.964654 1.360562 0.000000
29 C 3.215439 2.371246 1.396468 0.000000
30 C 2.530102 2.434001 1.410679 2.412327 0.000000
31 C 4.389659 3.657816 2.431244 1.396244 2.789832
32 H 3.531346 2.567360 2.132875 1.086351 3.388672
33 C 3.912371 3.694507 2.433416 2.780045 1.395578
34 O 2.301950 2.731190 2.349227 3.630679 1.375602
35 C 4.680810 4.187770 2.827930 2.427025 2.434226
36 H 5.333313 4.521467 3.408940 2.151500 3.875122
37 H 4.642551 4.588834 3.420706 3.862419 2.161937
38 C 3.668652 4.155393 3.661134 4.811215 2.401518
39 C 6.183366 5.709679 4.349837 3.828236 3.825997
40 H 4.295887 4.649937 4.006676 5.006169 2.709065
41 H 3.879880 4.563315 4.363273 5.630891 3.275703
42 H 4.266316 4.695669 4.059060 5.076846 2.740936
43 H 6.704707 6.149622 4.820863 4.071699 4.511806
44 O 6.686523 6.398031 5.064873 4.860198 4.189773
45 C 6.956521 6.428615 5.117952 4.508756 4.681524
46 H 7.178191 6.898598 5.572343 5.382235 4.655997
47 O 7.126045 6.465701 5.240071 4.385475 5.125593
48 O 7.631262 7.221723 5.927361 5.532129 5.253251
31 32 33 34 35
31 C 0.000000
32 H 2.166844 0.000000
33 C 2.407363 3.866262 0.000000
34 O 4.162530 4.480710 2.455869 0.000000
35 C 1.397976 3.416638 1.401406 3.722327 0.000000
36 H 1.085397 2.494591 3.393956 5.247269 2.153300
37 H 3.379507 4.948687 1.082661 2.745186 2.136117
38 C 5.046441 5.755672 2.845066 1.425158 4.245540
39 C 2.543559 4.708583 2.535663 4.991256 1.522068
40 H 5.064128 5.989176 2.817888 2.090035 4.142413
41 H 6.020586 6.494513 3.909702 2.016254 5.305497
42 H 5.133303 6.066208 2.844719 2.091732 4.190999
43 H 2.715304 4.800351 3.333814 5.745596 2.140245
44 O 3.732795 5.837554 2.802361 5.083786 2.447109
45 C 3.259279 5.275751 3.492537 5.807372 2.552592
46 H 4.245688 6.356006 3.276134 5.482331 2.973550
47 O 3.194663 4.935490 4.150290 6.343373 3.028710
48 O 4.367808 6.372904 4.008997 6.183833 3.428593
36 37 38 39 40
36 H 0.000000
37 H 4.276633 0.000000
38 C 6.111558 2.555121 0.000000
39 C 2.746157 2.701688 5.201135 0.000000
40 H 6.080282 2.362953 1.095880 4.924224 0.000000
41 H 7.098478 3.638039 1.089956 6.290778 1.786362
42 H 6.159464 2.334325 1.096118 4.973151 1.785537
43 H 2.567371 3.605730 6.063451 1.099296 5.902413
44 O 4.099511 2.403761 4.916244 1.420983 4.606844
45 C 3.230942 3.624016 5.980397 1.574280 5.453639
46 H 4.568170 2.778384 5.197866 1.858851 4.686198
47 O 2.852596 4.532956 6.736438 2.425710 6.242740
48 O 4.469323 3.812186 6.077262 2.383273 5.386680
41 42 43 44 45
41 H 0.000000
42 H 1.785011 0.000000
43 H 7.148218 5.752003 0.000000
44 O 5.976210 4.474757 2.067733 0.000000
45 C 7.037045 5.952147 2.171519 2.423919 0.000000
46 H 6.231052 4.868633 2.631085 0.987949 2.136845
47 O 7.770916 6.826125 2.676162 3.571011 1.249200
48 O 7.089458 6.029814 3.106572 2.528634 1.269340
46 47 48
46 H 0.000000
47 O 3.382390 0.000000
48 O 1.768655 2.269137 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 9.11D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.742564 4.418510 0.020495
2 6 0 1.064818 3.162366 -0.495743
3 6 0 2.405046 2.779289 -0.603723
4 6 0 3.421458 3.658852 -0.218960
5 6 0 3.094227 4.919222 0.284771
6 6 0 1.755601 5.299283 0.407305
7 1 0 -0.298483 4.714750 0.107539
8 1 0 0.295203 2.464664 -0.807834
9 1 0 4.459046 3.354191 -0.317168
10 1 0 3.884508 5.601733 0.582363
11 1 0 1.502926 6.279907 0.799081
12 7 0 2.728315 1.510881 -1.190262
13 1 0 3.300016 1.550710 -2.024331
14 6 0 2.813346 0.374551 -0.424898
15 7 0 3.361646 -0.710943 -1.060351
16 1 0 3.746062 -0.607111 -1.989650
17 6 0 3.499768 -1.975617 -0.424249
18 6 0 2.490709 -2.993890 -0.473170
19 6 0 4.630943 -2.375476 0.236982
20 6 0 2.872137 -4.139840 0.161396
21 1 0 1.530765 -2.851356 -0.955301
22 16 0 4.476231 -3.997920 0.820544
23 1 0 5.535576 -1.809101 0.406381
24 1 0 2.320098 -5.060993 0.283184
25 8 0 2.382600 0.306713 0.737358
26 1 0 0.633311 0.551539 1.164210
27 8 0 -0.104599 0.697000 1.796632
28 6 0 -1.292743 0.209848 1.347048
29 6 0 -2.382505 0.192404 2.220109
30 6 0 -1.475588 -0.269681 0.033034
31 6 0 -3.623704 -0.300622 1.812865
32 1 0 -2.232581 0.570647 3.227389
33 6 0 -2.716879 -0.765532 -0.368172
34 8 0 -0.363909 -0.190470 -0.773301
35 6 0 -3.803903 -0.790433 0.515964
36 1 0 -4.458437 -0.294811 2.506604
37 1 0 -2.862582 -1.161090 -1.365397
38 6 0 -0.493150 -0.592695 -2.134399
39 6 0 -5.158156 -1.307274 0.051672
40 1 0 -1.256270 -0.002126 -2.653850
41 1 0 0.480679 -0.414518 -2.590375
42 1 0 -0.745850 -1.656165 -2.215938
43 1 0 -5.598075 -1.904512 0.862985
44 8 0 -5.062963 -2.098392 -1.124875
45 6 0 -6.146523 -0.117776 -0.242579
46 1 0 -5.589839 -1.534813 -1.741984
47 8 0 -6.477980 0.618272 0.710768
48 8 0 -6.508183 -0.050288 -1.457434
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1714802 0.0876950
0.0645806
Leave Link 202 at Thu Oct 20 15:46:24 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2797.9848470348 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3875
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.54D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 270
GePol: Fraction of low-weight points (<1% of avg) = 6.97%
GePol: Cavity surface area = 489.637 Ang**2
GePol: Cavity volume = 542.974 Ang**3
Leave Link 301 at Thu Oct 20 15:46:24 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.72D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 519 518 518 518 519 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:46:28 2022, MaxMem= 27487764480 cpu:
20.3 elap: 4.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:46:29 2022, MaxMem= 27487764480 cpu:
3.0 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999523 0.002922 0.001431 0.030722 Ang= 3.54 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84728941680
Leave Link 401 at Thu Oct 20 15:46:33 2022, MaxMem= 27487764480 cpu:
27.8 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45046875.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 37.
Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 458 279.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191.
Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1826 457.
E= -1732.76441190478
DIIS: error= 4.15D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.76441190478 IErMin= 1 ErrMin= 4.15D-03
ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 1.56D-02
IDIUse=3 WtCom= 9.59D-01 WtEn= 4.15D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.908 Goal= None Shift= 0.000
GapD= 1.908 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=4.08D-04 MaxDP=1.95D-02 OVMax= 2.40D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 4.08D-04 CP: 9.99D-01
E= -1732.79299700450 Delta-E= -0.028585099716 Rises=F Damp=F
DIIS: error= 3.60D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79299700450 IErMin= 2 ErrMin= 3.60D-04
ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 1.56D-02
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
Coeff-Com: -0.686D-01 0.107D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.683D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.29D-05 MaxDP=2.74D-03 DE=-2.86D-02 OVMax= 4.78D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 5.46D-05 CP: 9.99D-01 1.08D+00
E= -1732.79319564820 Delta-E= -0.000198643703 Rises=F Damp=F
DIIS: error= 4.49D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79319564820 IErMin= 2 ErrMin= 3.60D-04
ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 2.01D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03
Coeff-Com: -0.449D-01 0.606D+00 0.439D+00
Coeff-En: 0.000D+00 0.362D-01 0.964D+00
Coeff: -0.447D-01 0.604D+00 0.441D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.14D-05 MaxDP=2.75D-03 DE=-1.99D-04 OVMax= 3.72D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.27D-05 CP: 9.99D-01 1.09D+00 6.10D-01
E= -1732.79335706967 Delta-E= -0.000161421475 Rises=F Damp=F
DIIS: error= 1.56D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79335706967 IErMin= 4 ErrMin= 1.56D-04
ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 2.01D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03
Coeff-Com: -0.939D-02 0.111D+00 0.231D+00 0.667D+00
Coeff-En: 0.000D+00 0.000D+00 0.359D-01 0.964D+00
Coeff: -0.937D-02 0.111D+00 0.230D+00 0.668D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.81D-06 MaxDP=9.34D-04 DE=-1.61D-04 OVMax= 1.18D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 5.74D-06 CP: 9.99D-01 1.09D+00 6.96D-01 7.95D-01
E= -1732.79336929530 Delta-E= -0.000012225629 Rises=F Damp=F
DIIS: error= 3.92D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79336929530 IErMin= 5 ErrMin= 3.92D-05
ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.65D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.181D-02 0.147D-01 0.922D-01 0.360D+00 0.535D+00
Coeff: -0.181D-02 0.147D-01 0.922D-01 0.360D+00 0.535D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.03D-06 MaxDP=2.71D-04 DE=-1.22D-05 OVMax= 2.90D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.73D-06 CP: 9.99D-01 1.09D+00 7.06D-01 8.40D-01 6.18D-01
E= -1732.79337064623 Delta-E= -0.000001350928 Rises=F Damp=F
DIIS: error= 1.11D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79337064623 IErMin= 6 ErrMin= 1.11D-05
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.78D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.603D-03-0.117D-01 0.923D-02 0.768D-01 0.267D+00 0.658D+00
Coeff: 0.603D-03-0.117D-01 0.923D-02 0.768D-01 0.267D+00 0.658D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.18D-07 MaxDP=5.28D-05 DE=-1.35D-06 OVMax= 9.78D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 5.93D-07 CP: 9.99D-01 1.09D+00 7.09D-01 8.49D-01 6.88D-01
CP: 7.06D-01
E= -1732.79337077773 Delta-E= -0.000000131501 Rises=F Damp=F
DIIS: error= 3.93D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79337077773 IErMin= 7 ErrMin= 3.93D-06
ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.432D-03-0.735D-02-0.274D-03 0.219D-01 0.117D+00 0.369D+00
Coeff-Com: 0.499D+00
Coeff: 0.432D-03-0.735D-02-0.274D-03 0.219D-01 0.117D+00 0.369D+00
Coeff: 0.499D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.96D-07 MaxDP=1.51D-05 DE=-1.32D-07 OVMax= 2.94D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.12D-07 CP: 9.99D-01 1.09D+00 7.09D-01 8.50D-01 6.92D-01
CP: 7.63D-01 7.02D-01
E= -1732.79337079439 Delta-E= -0.000000016656 Rises=F Damp=F
DIIS: error= 1.64D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79337079439 IErMin= 8 ErrMin= 1.64D-06
ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.90D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.126D-03-0.192D-02-0.129D-02 0.414D-03 0.212D-01 0.905D-01
Coeff-Com: 0.237D+00 0.654D+00
Coeff: 0.126D-03-0.192D-02-0.129D-02 0.414D-03 0.212D-01 0.905D-01
Coeff: 0.237D+00 0.654D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.02D-08 MaxDP=7.90D-06 DE=-1.67D-08 OVMax= 1.50D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 7.07D-08 CP: 9.99D-01 1.09D+00 7.09D-01 8.50D-01 6.95D-01
CP: 7.72D-01 7.58D-01 8.33D-01
E= -1732.79337079529 Delta-E= -0.000000000901 Rises=F Damp=F
DIIS: error= 1.01D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79337079529 IErMin= 9 ErrMin= 1.01D-06
ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 1.27D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.159D-04-0.128D-03-0.800D-03-0.308D-02-0.379D-02 0.307D-02
Coeff-Com: 0.786D-01 0.417D+00 0.509D+00
Coeff: 0.159D-04-0.128D-03-0.800D-03-0.308D-02-0.379D-02 0.307D-02
Coeff: 0.786D-01 0.417D+00 0.509D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.05D-08 MaxDP=4.21D-06 DE=-9.01D-10 OVMax= 5.73D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 2.47D-08 CP: 9.99D-01 1.09D+00 7.09D-01 8.50D-01 6.96D-01
CP: 7.74D-01 7.74D-01 8.81D-01 5.99D-01
E= -1732.79337079559 Delta-E= -0.000000000300 Rises=F Damp=F
DIIS: error= 2.77D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79337079559 IErMin=10 ErrMin= 2.77D-07
ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 3.99D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.522D-05 0.147D-03-0.303D-03-0.177D-02-0.441D-02-0.815D-02
Coeff-Com: 0.180D-01 0.160D+00 0.287D+00 0.550D+00
Coeff: -0.522D-05 0.147D-03-0.303D-03-0.177D-02-0.441D-02-0.815D-02
Coeff: 0.180D-01 0.160D+00 0.287D+00 0.550D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=1.11D-06 DE=-3.00D-10 OVMax= 1.91D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 8.41D-09 CP: 9.99D-01 1.09D+00 7.09D-01 8.50D-01 6.95D-01
CP: 7.75D-01 7.78D-01 8.95D-01 6.49D-01 7.16D-01
E= -1732.79337079561 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 6.39D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.79337079561 IErMin=11 ErrMin= 6.39D-08
ErrMax= 6.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 3.26D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.462D-05 0.961D-04-0.743D-04-0.617D-03-0.200D-02-0.485D-02
Coeff-Com: 0.974D-03 0.405D-01 0.100D+00 0.303D+00 0.563D+00
Coeff: -0.462D-05 0.961D-04-0.743D-04-0.617D-03-0.200D-02-0.485D-02
Coeff: 0.974D-03 0.405D-01 0.100D+00 0.303D+00 0.563D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.14D-09 MaxDP=2.51D-07 DE=-2.55D-11 OVMax= 5.09D-07

Error on total polarization charges = 0.01268

SCF Done: E(RB3LYP) = -1732.79337080 A.U. after 11 cycles
NFock= 11 Conv=0.41D-08 -V/T= 2.0079
KE= 1.719272747181D+03 PE=-9.679696400440D+03 EE= 3.429645435429D+03
Leave Link 502 at Thu Oct 20 15:48:17 2022, MaxMem= 27487764480 cpu:
826.6 elap: 104.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 283
Leave Link 701 at Thu Oct 20 15:48:25 2022, MaxMem= 27487764480 cpu:
46.7 elap: 7.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:48:25 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:48:53 2022, MaxMem= 27487764480 cpu:
225.6 elap: 28.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28248612D+01 1.57597625D-01-2.46577681D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000005891 -0.000077556 -0.000160457
2 6 -0.001135017 0.001101109 0.001523776
3 6 0.001525815 -0.001249608 -0.003268284
4 6 0.000203968 0.000188442 -0.000050401
5 6 -0.000078122 -0.000007541 0.000028011
6 6 0.000119539 0.000026840 0.000075508
7 1 -0.000112862 0.000063883 0.000023403
8 1 0.000221608 0.000244606 0.000060182
9 1 0.000019506 -0.000030744 0.000077689
10 1 0.000003238 -0.000048414 -0.000020288
11 1 -0.000001277 0.000027802 0.000064351
12 7 0.002367433 -0.003063249 0.003410654
13 1 0.000078258 -0.000323147 -0.000308544
14 6 -0.004329072 0.007587141 -0.001548712
15 7 0.000493974 -0.001038081 0.002441229
16 1 0.000045414 -0.000043503 -0.000115493
17 6 -0.000704983 -0.000848916 -0.002074872
18 6 0.000662410 0.001119660 0.000562339
19 6 -0.000148307 -0.000050710 0.000230827
20 6 0.000109346 -0.000170082 -0.000072626
21 1 -0.000342235 -0.000049464 0.000212668
22 16 0.000080917 -0.000050544 0.000155504
23 1 0.000013223 0.000004179 0.000042740
24 1 0.000020269 0.000059085 0.000032052
25 8 0.000921444 -0.003631436 -0.001236985
26 1 -0.000826715 0.000254598 -0.000238497
27 8 0.001038656 -0.000368297 0.000401216
28 6 -0.000133564 0.000941869 0.000145062
29 6 -0.000185177 -0.000637455 0.000225928
30 6 0.000668873 -0.000174234 -0.000752366
31 6 -0.000190906 0.000337503 0.000087959
32 1 -0.000225723 0.000216347 -0.000072527
33 6 -0.000467710 -0.000681317 0.000398536
34 8 -0.000355990 -0.000356535 -0.000250468
35 6 -0.000080541 0.000667354 -0.000303312
36 1 -0.000037756 -0.000242047 -0.000291382
37 1 0.000177302 0.000023205 -0.000157213
38 6 0.000069282 0.000381837 0.000759611
39 6 -0.000227927 -0.002410668 -0.000609118
40 1 0.000041328 -0.000051107 -0.000186276
41 1 0.000051553 -0.000074296 -0.000054498
42 1 -0.000113061 0.000019959 -0.000138168
43 1 0.000205933 0.001286011 -0.000077028
44 8 0.000024944 0.000224654 0.002062113
45 6 0.000467544 0.000609228 -0.000572979
46 1 0.000764694 0.000244298 -0.001017655
47 8 -0.000387660 -0.000438113 -0.000533237
48 8 -0.000305974 0.000487450 0.001090028
-------------------------------------------------------------------
Cartesian Forces: Max 0.007587141 RMS 0.001119694
Leave Link 716 at Thu Oct 20 15:48:54 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:49:01 2022, MaxMem= 27487764480 cpu:
38.8 elap: 7.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.468348 1.375078 -0.608581
2 6 0 3.182830 0.933097 -0.925409
3 6 0 2.574187 -0.052931 -0.143459
4 6 0 3.259118 -0.611540 0.940053
5 6 0 4.549173 -0.174577 1.246616
6 6 0 5.154151 0.820193 0.474670
7 1 0 4.937378 2.145489 -1.213175
8 1 0 2.634564 1.351933 -1.762430
9 1 0 2.780305 -1.383889 1.534387
10 1 0 5.079455 -0.610266 2.087979
11 1 0 6.157123 1.159852 0.714924
12 7 0 1.275762 -0.541605 -0.506709
13 1 0 1.227259 -1.504843 -0.812932
14 6 0 0.125506 0.051410 -0.043914
15 7 0 -1.031822 -0.634917 -0.316677
16 1 0 -0.987823 -1.530164 -0.784399
17 6 0 -2.309784 -0.153352 0.079678
18 6 0 -3.124450 0.694710 -0.741361
19 6 0 -2.918098 -0.501145 1.257247
20 6 0 -4.328065 0.980409 -0.165919
21 1 0 -2.803412 1.070080 -1.705615
22 16 0 -4.490054 0.211463 1.386720
23 1 0 -2.528589 -1.132037 2.043480
24 1 0 -5.132722 1.591241 -0.550017
25 8 0 0.122868 1.139268 0.549889
26 1 0 0.385099 2.745451 -0.297536
27 8 0 0.526119 3.717055 -0.282950
28 6 0 0.338217 4.290264 -1.503162
29 6 0 0.375893 5.681884 -1.606246
30 6 0 0.111043 3.533798 -2.672787
31 6 0 0.189382 6.317716 -2.835736
32 1 0 0.550810 6.255814 -0.700619
33 6 0 -0.078442 4.173562 -3.898013
34 8 0 0.095779 2.170491 -2.486259
35 6 0 -0.040501 5.571876 -3.995255
36 1 0 0.234686 7.400251 -2.894743
37 1 0 -0.275201 3.606471 -4.798903
38 6 0 -0.100292 1.339174 -3.626486
39 6 0 -0.217167 6.250557 -5.344394
40 1 0 0.681940 1.499826 -4.377316
41 1 0 -0.049065 0.313817 -3.260415
42 1 0 -1.079715 1.514400 -4.086739
43 1 0 -0.842207 7.146375 -5.204867
44 8 0 -0.812630 5.392496 -6.305386
45 6 0 1.159847 6.747673 -5.926665
46 1 0 -0.082717 5.366247 -6.972499
47 8 0 1.790730 7.614701 -5.285300
48 8 0 1.469638 6.195443 -7.026566
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395809 0.000000
3 C 2.417312 1.397907 0.000000
4 C 2.794129 2.423154 1.398275 0.000000
5 C 2.418619 2.794912 2.418198 1.396124 0.000000
6 C 1.397017 2.420553 2.792964 2.420247 1.396949
7 H 1.085844 2.152009 3.400297 3.879969 3.403526
8 H 2.166718 1.084723 2.144378 3.398340 3.879475
9 H 3.879909 3.403094 2.151535 1.085825 2.161976
10 H 3.403892 3.880679 3.400928 2.152061 1.085779
11 H 2.156374 3.404193 3.878801 3.403961 2.156131
12 N 3.725138 2.446827 1.434106 2.455955 3.731499
13 H 4.340548 3.127373 2.090563 2.828320 4.128736
14 C 4.575066 3.301763 2.452924 3.350704 4.613608
15 N 5.863204 4.537897 3.656776 4.471250 5.814061
16 H 6.183942 4.845811 3.909083 4.674838 6.051526
17 C 6.982326 5.688531 4.890097 5.653570 6.957550
18 C 7.624376 6.314466 5.778487 6.729293 7.974473
19 C 7.846089 6.636441 5.685777 6.186339 7.474416
20 C 8.816382 7.549344 6.979210 7.830888 9.062814
21 H 7.360367 6.038425 5.711397 6.825077 8.020309
22 S 9.251388 8.046107 7.232900 7.805543 9.048551
23 H 7.891526 6.760132 5.655572 5.914898 7.186546
24 H 9.603682 8.349999 7.890820 8.803155 10.004255
25 O 4.503427 3.403289 2.812656 3.612979 4.669454
26 H 4.318286 3.392071 3.556232 4.589227 5.315119
27 O 4.596962 3.901446 4.292649 5.263245 5.802529
28 C 5.133865 4.438038 5.070670 6.207144 6.725194
29 C 6.024293 5.558184 6.313505 7.375894 7.736487
30 C 5.282720 4.387807 5.032813 6.336152 6.986471
31 C 6.906479 6.450132 7.315791 8.467258 8.821749
32 H 6.259167 5.942169 6.648665 7.562228 7.818476
33 C 6.270979 5.474749 6.244706 7.579142 8.172414
34 O 4.824699 3.673865 4.071219 5.430104 6.266293
35 C 7.029395 6.429003 7.301464 8.572012 9.031282
36 H 7.710587 7.375222 8.282074 9.383051 9.651098
37 H 6.711124 5.840280 6.571407 7.951016 8.609252
38 C 5.475538 4.270785 4.606763 5.995348 6.903340
39 C 8.255439 7.704724 8.635701 9.933137 10.365412
40 H 5.343764 4.300150 4.890521 6.274881 7.027641
41 H 5.344672 4.034960 4.090399 5.426259 6.457217
42 H 6.549656 5.338652 5.599730 6.972354 7.936101
43 H 9.090418 8.550994 9.440318 10.712896 11.148316
44 O 8.745397 8.049478 8.893399 10.252998 10.806201
45 C 8.251847 7.931854 9.038476 10.281867 10.529057
46 H 8.783000 8.178259 9.113859 10.464716 10.941161
47 O 8.244649 8.098792 9.265253 10.420280 10.533176
48 O 8.568472 8.237198 9.361590 10.630347 10.886057
6 7 8 9 10
6 C 0.000000
7 H 2.156901 0.000000
8 H 3.411112 2.496871 0.000000
9 H 3.408243 4.965740 4.286603 0.000000
10 H 2.157443 4.302557 4.965216 2.488181 0.000000
11 H 1.085837 2.485322 4.310754 4.306395 2.485954
12 N 4.226051 4.596412 2.647388 2.671922 4.604911
13 H 4.741750 5.220163 3.323134 2.817178 4.904587
14 C 5.113437 5.376473 3.307572 3.405742 5.433636
15 N 6.403893 6.645729 4.413634 4.303454 6.567396
16 H 6.695766 6.985863 4.731249 4.426845 6.775591
17 C 7.537516 7.712166 5.486877 5.435017 7.670913
18 C 8.368376 8.204904 5.885641 6.660761 8.775659
19 C 8.217029 8.649634 6.586683 5.773027 8.041323
20 C 9.505180 9.396946 7.152977 7.681788 9.803659
21 H 8.254629 7.830635 5.445572 6.906336 8.908116
22 S 9.706342 9.968770 7.872610 7.444802 9.630291
23 H 8.080647 8.780014 6.878460 5.339191 7.626045
24 H 10.366497 10.107121 7.864982 8.707017 10.774703
25 O 5.041952 5.224977 3.420623 3.794408 5.476710
26 H 5.200652 4.682050 3.024549 5.113160 6.244077
27 O 5.512212 4.774343 3.496884 5.865466 6.714155
28 C 6.256711 5.082955 3.738210 6.883786 7.706544
29 C 7.127272 5.785131 4.886150 8.097526 8.681126
30 C 6.534759 5.229855 3.457953 7.000637 8.032639
31 C 8.113599 6.525615 5.638253 9.226353 9.805750
32 H 7.219282 6.033197 5.433003 8.266254 8.684928
33 C 7.599044 6.039858 4.459003 8.280620 9.236938
34 O 6.014777 5.006242 2.763946 6.000491 7.313911
35 C 8.339253 6.652772 5.472604 9.322905 10.071672
36 H 8.879822 7.249518 6.604824 10.161618 10.605079
37 H 8.065469 6.493297 4.771776 8.622667 9.689292
38 C 6.685656 5.643787 3.309729 6.507498 7.955201
39 C 9.602157 7.777396 6.705173 10.704542 11.417761
40 H 6.633577 5.342043 3.266839 6.904142 8.098807
41 H 6.425009 5.693051 3.243996 5.820453 7.467327
42 H 7.755608 6.697839 4.384595 7.409244 8.976454
43 H 10.403558 8.622416 7.583789 11.458863 12.182658
44 O 10.123122 8.338841 6.989116 10.967708 11.882694
45 C 9.595133 7.593868 6.973496 11.154169 11.564477
46 H 10.176037 8.291227 7.116400 11.230688 12.019110
47 O 9.521303 7.509719 7.234980 11.334109 11.525236
48 O 9.936674 7.888147 7.247604 11.508868 11.934127
11 12 13 14 15
11 H 0.000000
12 N 5.311782 0.000000
13 H 5.808485 1.011906 0.000000
14 C 6.179392 1.374385 2.056009 0.000000
15 N 7.481064 2.317275 2.471131 1.372899 0.000000
16 H 7.780386 2.485594 2.215410 2.071037 1.011023
17 C 8.591656 3.653865 3.890239 2.447006 1.422038
18 C 9.406632 4.576614 4.876528 3.385628 2.515424
19 C 9.241897 4.549905 4.740995 3.355869 2.460319
20 C 10.523651 5.816832 6.120190 4.551067 3.673857
21 H 9.282147 4.546929 4.865534 3.518167 2.823951
22 S 10.710421 6.115293 6.361748 4.834844 3.946807
23 H 9.080716 4.617917 4.733336 3.577986 2.838623
24 H 11.368675 6.754226 7.078434 5.502380 4.672003
25 O 6.036546 2.295843 3.173056 1.239373 2.287352
26 H 6.070869 3.412003 4.363469 2.718376 3.665368
27 O 6.264443 4.329920 5.295346 3.695210 4.622551
28 C 6.969867 5.021838 5.903395 4.488043 5.248063
29 C 7.698001 6.383616 7.280330 5.848573 6.598986
30 C 7.325796 4.759976 5.485700 4.363280 4.922965
31 C 8.650126 7.324948 8.146248 6.860389 7.495072
32 H 7.707356 6.838717 7.790891 6.253541 7.080558
33 C 8.321293 5.963858 6.592940 5.646929 6.070945
34 O 6.928843 3.558994 4.193846 3.233641 3.721409
35 C 8.947753 7.160806 7.862210 6.790891 7.282783
36 H 9.329927 8.358206 9.198904 7.883185 8.533135
37 H 8.818335 6.167248 6.653637 5.950541 6.217089
38 C 7.618087 3.894080 4.215081 3.813678 3.964798
39 C 10.161800 8.471451 9.097622 8.163450 8.564540
40 H 7.484926 4.416068 4.693638 4.602814 4.897234
41 H 7.418616 3.173296 3.305556 3.231905 3.245227
42 H 8.692151 4.753108 5.015552 4.465123 4.339957
43 H 10.948653 9.255458 9.920451 8.826688 9.191238
44 O 10.759995 8.555676 9.049944 8.283316 8.499552
45 C 10.015349 9.084213 9.708698 8.973102 9.527750
46 H 10.757594 8.863104 9.320310 8.734766 9.011922
47 O 9.835301 9.467072 10.172790 9.351389 10.035448
48 O 10.356658 9.377309 9.897595 9.397513 9.896147
16 17 18 19 20
16 H 0.000000
17 C 2.095191 0.000000
18 C 3.084979 1.434223 0.000000
19 C 2.992183 1.370282 2.338180 0.000000
20 C 4.224063 2.327915 1.364348 2.491668 0.000000
21 H 3.302465 2.219848 1.083399 3.355660 2.168702
22 S 4.473549 2.568077 2.574321 1.730786 1.740174
23 H 3.244898 2.205044 3.383400 1.080697 3.547110
24 H 5.194064 3.377736 2.207609 3.542435 1.080797
25 O 3.184310 2.794595 3.522788 3.526866 4.510922
26 H 4.516950 3.975896 4.088943 4.885575 5.034542
27 O 5.484230 4.811849 4.761445 5.659332 5.573690
28 C 6.012685 5.409530 5.049595 6.417245 5.875163
29 C 7.385715 6.641172 6.154049 7.568342 6.804823
30 C 5.515182 5.199187 4.717971 6.395438 5.701742
31 C 8.196525 7.524639 6.854640 8.538489 7.484791
32 H 7.936993 7.061817 6.665963 7.843663 7.205499
33 C 6.561559 6.286739 5.598663 7.516198 6.494924
34 O 4.214898 4.215568 3.948730 5.498629 5.135237
35 C 7.851496 7.384643 6.624599 8.529415 7.357213
36 H 9.257451 8.507551 7.802892 9.466315 8.335439
37 H 6.558132 6.486629 5.749802 7.780383 6.692268
38 C 4.135006 4.565648 4.229044 5.931075 5.475244
39 C 9.051358 8.649257 7.778665 9.821515 8.455207
40 H 4.987785 5.616779 5.325128 6.979431 6.565501
41 H 3.226792 4.060212 3.993583 5.413389 5.322601
42 H 4.492579 4.653332 4.005545 6.000021 5.119546
43 H 9.738792 9.130509 8.170403 10.225106 8.692602
44 O 8.856366 8.588768 7.640162 9.816385 8.337736
45 C 9.978877 9.784613 9.048809 10.990158 9.826734
46 H 9.309796 9.228164 8.360771 10.497352 9.142652
47 O 10.564423 10.292709 9.627702 11.438747 10.376008
48 O 10.231753 10.251338 9.532445 11.520333 10.386453
21 22 23 24 25
21 H 0.000000
22 S 3.625537 0.000000
23 H 4.356669 2.466510 0.000000
24 H 2.651924 2.463282 4.574274 0.000000
25 O 3.695295 4.779137 3.797350 5.388442 0.000000
26 H 3.867320 5.746732 5.385616 5.642899 1.834862
27 O 4.485112 6.343418 6.185241 6.050859 2.738835
28 C 4.503377 6.949837 7.085097 6.174495 3.766984
29 C 5.602373 7.909537 8.257483 6.942176 5.034709
30 C 3.936925 6.977650 7.140088 5.981368 4.014917
31 C 6.145867 8.775681 9.310905 7.475886 6.187342
32 H 6.257208 8.142571 8.461272 7.354145 5.284500
33 C 4.675860 7.942854 8.333903 6.589628 5.388070
34 O 3.197752 6.314080 6.189712 5.605514 3.206611
35 C 5.756934 8.803306 9.359453 7.324332 6.350830
36 H 7.121455 9.608993 10.238246 8.249328 7.146881
37 H 4.732183 8.219062 8.622611 6.760895 5.903823
38 C 3.327013 6.758252 6.644699 5.903690 4.187108
39 C 6.838619 10.001804 10.697011 8.298069 7.809191
40 H 4.412522 7.850701 7.645968 6.961816 4.971913
41 H 3.252040 6.428741 6.030741 5.900986 3.902480
42 H 2.972928 6.579271 6.832456 5.379701 4.804711
43 H 7.280965 10.239570 11.131690 8.422331 8.374599
44 O 6.618488 9.976725 10.733947 8.138612 8.121570
45 C 8.109238 11.319409 11.799051 9.751593 8.629907
46 H 7.321155 10.764430 11.379713 9.000084 8.631104
47 O 8.760842 11.780154 12.201351 10.326624 8.874820
48 O 8.534683 11.920961 12.326537 10.331289 9.207680
26 27 28 29 30
26 H 0.000000
27 O 0.981892 0.000000
28 C 1.960147 1.361173 0.000000
29 C 3.214878 2.373654 1.395941 0.000000
30 C 2.517621 2.432528 1.411337 2.412867 0.000000
31 C 4.386552 3.659720 2.430734 1.396680 2.789783
32 H 3.537313 2.573005 2.133695 1.086348 3.390016
33 C 3.901000 3.693586 2.433627 2.780944 1.395127
34 O 2.281402 2.726101 2.349191 3.630808 1.376094
35 C 4.673643 4.188393 2.827806 2.427520 2.434265
36 H 5.332473 4.524636 3.408700 2.152429 3.874791
37 H 4.630298 4.587829 3.421369 3.863201 2.162137
38 C 3.646248 4.150414 3.661929 4.813236 2.402203
39 C 6.174079 5.708706 4.348133 3.827383 3.824392
40 H 4.276014 4.658779 4.020629 5.026142 2.714477
41 H 3.857459 4.558306 4.364637 5.633205 3.277075
42 H 4.244905 4.679658 4.048558 5.063552 2.737724
43 H 6.704946 6.152871 4.822177 4.071679 4.513405
44 O 6.673504 6.392894 5.059716 4.855744 4.183743
45 C 6.950187 6.437218 5.126531 4.518463 4.692196
46 H 7.186275 6.916689 5.590043 5.395056 4.677920
47 O 7.110779 6.466405 5.240825 4.390101 5.128385
48 O 7.639274 7.246309 5.951287 5.553368 5.280674
31 32 33 34 35
31 C 0.000000
32 H 2.166376 0.000000
33 C 2.407813 3.867177 0.000000
34 O 4.162977 4.481677 2.456765 0.000000
35 C 1.397716 3.416438 1.402205 3.723582 0.000000
36 H 1.085088 2.494765 3.393541 5.247528 2.151699
37 H 3.379455 4.949469 1.082548 2.747360 2.136293
38 C 5.049265 5.758296 2.847447 1.424657 4.249156
39 C 2.542274 4.706853 2.534792 4.991373 1.520524
40 H 5.082436 6.012879 2.820776 2.090328 4.153250
41 H 6.023621 6.497671 3.912163 2.016812 5.309166
42 H 5.123228 6.050241 2.847684 2.091357 4.189444
43 H 2.713601 4.798108 3.335989 5.747179 2.141247
44 O 3.728074 5.832470 2.796476 5.078608 2.442348
45 C 3.268105 5.284355 3.503547 5.824022 2.560015
46 H 4.253486 6.366253 3.297724 5.510995 2.984635
47 O 3.201070 4.939968 4.154493 6.351922 3.031626
48 O 4.383727 6.392613 4.033906 6.221102 3.443574
36 37 38 39 40
36 H 0.000000
37 H 4.275345 0.000000
38 C 6.114270 2.558474 0.000000
39 C 2.743493 2.700392 5.204473 0.000000
40 H 6.100252 2.351980 1.096103 4.930829 0.000000
41 H 7.101533 3.641381 1.089949 6.294132 1.785624
42 H 6.147498 2.351846 1.096269 4.975627 1.785518
43 H 2.561410 3.607939 6.063440 1.101196 5.906893
44 O 4.093951 2.397542 4.910534 1.419278 4.593917
45 C 3.236407 3.632955 6.010876 1.575542 5.492611
46 H 4.567933 2.803281 5.235783 1.857635 4.718992
47 O 2.860423 4.535478 6.760907 2.428175 6.280569
48 O 4.477569 3.835325 6.132582 2.382866 5.448652
41 42 43 44 45
41 H 0.000000
42 H 1.785063 0.000000
43 H 7.147993 5.746804 0.000000
44 O 5.970583 4.475864 2.070775 0.000000
45 C 7.068583 5.982316 2.165220 2.422932 0.000000
46 H 6.269589 4.915114 2.621108 0.989193 2.132152
47 O 7.796660 6.847603 2.675473 3.571590 1.249440
48 O 7.147298 6.087195 3.093135 2.524593 1.269138
46 47 48
46 H 0.000000
47 O 3.378163 0.000000
48 O 1.760765 2.269229 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 6.73D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.806971 4.461786 0.088111
2 6 0 1.114383 3.211175 -0.450177
3 6 0 2.448585 2.806112 -0.550043
4 6 0 3.474394 3.659750 -0.132680
5 6 0 3.163004 4.914373 0.394690
6 6 0 1.829772 5.315822 0.507819
7 1 0 -0.230183 4.772489 0.170777
8 1 0 0.334112 2.534304 -0.781307
9 1 0 4.507578 3.338554 -0.224227
10 1 0 3.961196 5.575903 0.717465
11 1 0 1.589010 6.291451 0.919188
12 7 0 2.760597 1.543442 -1.154174
13 1 0 3.259423 1.576878 -2.033951
14 6 0 2.821953 0.385454 -0.416453
15 7 0 3.315830 -0.705359 -1.088067
16 1 0 3.642456 -0.605161 -2.039614
17 6 0 3.433103 -1.983272 -0.475388
18 6 0 2.394492 -2.971939 -0.504022
19 6 0 4.571299 -2.422054 0.148835
20 6 0 2.762308 -4.135009 0.107063
21 1 0 1.424547 -2.798169 -0.954317
22 16 0 4.387813 -4.044933 0.721735
23 1 0 5.495662 -1.882374 0.297845
24 1 0 2.187550 -5.040972 0.237474
25 8 0 2.434237 0.316526 0.758694
26 1 0 0.661238 0.299993 1.230840
27 8 0 -0.054121 0.326914 1.902888
28 6 0 -1.259921 -0.051578 1.397336
29 6 0 -2.342237 -0.188084 2.268319
30 6 0 -1.463279 -0.307809 0.024433
31 6 0 -3.599812 -0.573497 1.798559
32 1 0 -2.176092 0.010726 3.323318
33 6 0 -2.720369 -0.696183 -0.439540
34 8 0 -0.348856 -0.143889 -0.766026
35 6 0 -3.803643 -0.832609 0.440279
36 1 0 -4.429997 -0.661702 2.491689
37 1 0 -2.884871 -0.916881 -1.486508
38 6 0 -0.483131 -0.357597 -2.168148
39 6 0 -5.174196 -1.225647 -0.088018
40 1 0 -1.226150 0.318871 -2.606047
41 1 0 0.497034 -0.149110 -2.596866
42 1 0 -0.766565 -1.392975 -2.390549
43 1 0 -5.631223 -1.933647 0.620851
44 8 0 -5.106328 -1.812255 -1.378613
45 6 0 -6.140189 0.016248 -0.171008
46 1 0 -5.649645 -1.156935 -1.882464
47 8 0 -6.434936 0.603861 0.891505
48 8 0 -6.528244 0.273650 -1.351630
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1704896 0.0878987
0.0648700
Leave Link 202 at Thu Oct 20 15:49:01 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2796.5662918232 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3929
GePol: Average weight of points = 0.12
GePol: Minimum weight of points = 0.43D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 271
GePol: Fraction of low-weight points (<1% of avg) = 6.90%
GePol: Cavity surface area = 490.653 Ang**2
GePol: Cavity volume = 542.405 Ang**3
Leave Link 301 at Thu Oct 20 15:49:02 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 522 522 522 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:49:02 2022, MaxMem= 27487764480 cpu:
6.7 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:49:03 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999754 -0.021270 -0.000966 0.006215 Ang= -2.54 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84755098221
Leave Link 401 at Thu Oct 20 15:49:08 2022, MaxMem= 27487764480 cpu:
42.1 elap: 5.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 46311123.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3682.
Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2014 109.
Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3682.
Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3099 1005.
E= -1732.73175696657
DIIS: error= 6.54D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.73175696657 IErMin= 1 ErrMin= 6.54D-03
ErrMax= 6.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-02 BMatP= 3.22D-02
IDIUse=3 WtCom= 9.35D-01 WtEn= 6.54D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.901 Goal= None Shift= 0.000
GapD= 1.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.61D-04 MaxDP=2.73D-02 OVMax= 4.93D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 5.61D-04 CP: 9.99D-01
E= -1732.79246635231 Delta-E= -0.060709385740 Rises=F Damp=F
DIIS: error= 9.96D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79246635231 IErMin= 2 ErrMin= 9.96D-04
ErrMax= 9.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-04 BMatP= 3.22D-02
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.96D-03
Coeff-Com: -0.618D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.611D-01 0.106D+01
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.04D-04 MaxDP=9.71D-03 DE=-6.07D-02 OVMax= 1.50D-02
Cycle 3 Pass 1 IDiag 1:
RMSU= 9.35D-05 CP: 9.98D-01 1.08D+00
E= -1732.79241489432 Delta-E= 0.000051457986 Rises=F Damp=F
DIIS: error= 2.17D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79246635231 IErMin= 2 ErrMin= 9.96D-04
ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 5.87D-04
IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01
Coeff-Com: -0.516D-01 0.682D+00 0.370D+00
Coeff-En: 0.000D+00 0.520D+00 0.480D+00
Coeff: -0.912D-02 0.549D+00 0.460D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=7.99D-05 MaxDP=9.56D-03 DE= 5.15D-05 OVMax= 1.61D-02

Cycle 4 Pass 1 IDiag 1:

RMSU= 4.24D-05 CP: 9.98D-01 1.09D+00 2.78D-01
E= -1732.79316559800 Delta-E= -0.000750703683 Rises=F Damp=F
DIIS: error= 1.08D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79316559800 IErMin= 2 ErrMin= 9.96D-04
ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 5.87D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
Coeff-Com: -0.122D-01 0.122D+00 0.323D+00 0.567D+00
Coeff-En: 0.000D+00 0.000D+00 0.235D+00 0.765D+00
Coeff: -0.121D-01 0.121D+00 0.322D+00 0.569D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.79D-05 MaxDP=3.03D-03 DE=-7.51D-04 OVMax= 5.72D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 8.70D-06 CP: 9.98D-01 1.10D+00 5.25D-01 6.93D-01
E= -1732.79338389680 Delta-E= -0.000218298802 Rises=F Damp=F
DIIS: error= 8.95D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79338389680 IErMin= 5 ErrMin= 8.95D-05
ErrMax= 8.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 2.95D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.292D-02 0.156D-01 0.156D+00 0.328D+00 0.504D+00
Coeff: -0.292D-02 0.156D-01 0.156D+00 0.328D+00 0.504D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.89D-06 MaxDP=4.84D-04 DE=-2.18D-04 OVMax= 4.92D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 2.81D-06 CP: 9.98D-01 1.10D+00 5.25D-01 7.34D-01 5.89D-01
E= -1732.79338872574 Delta-E= -0.000004828936 Rises=F Damp=F
DIIS: error= 1.96D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79338872574 IErMin= 6 ErrMin= 1.96D-05
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 6.81D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.502D-03-0.129D-01 0.196D-01 0.604D-01 0.234D+00 0.698D+00
Coeff: 0.502D-03-0.129D-01 0.196D-01 0.604D-01 0.234D+00 0.698D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.46D-06 MaxDP=9.45D-05 DE=-4.83D-06 OVMax= 1.14D-04

Cycle 7 Pass 1 IDiag 1:

RMSU= 8.84D-07 CP: 9.98D-01 1.10D+00 5.27D-01 7.42D-01 6.57D-01
CP: 6.78D-01
E= -1732.79338903829 Delta-E= -0.000000312551 Rises=F Damp=F
DIIS: error= 7.99D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79338903829 IErMin= 7 ErrMin= 7.99D-06
ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 4.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.450D-03-0.804D-02 0.136D-02 0.134D-01 0.978D-01 0.388D+00
Coeff-Com: 0.508D+00
Coeff: 0.450D-03-0.804D-02 0.136D-02 0.134D-01 0.978D-01 0.388D+00
Coeff: 0.508D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.88D-07 MaxDP=3.54D-05 DE=-3.13D-07 OVMax= 5.51D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.91D-07 CP: 9.98D-01 1.10D+00 5.28D-01 7.43D-01 6.59D-01
CP: 7.41D-01 6.14D-01
E= -1732.79338908353 Delta-E= -0.000000045238 Rises=F Damp=F
DIIS: error= 2.58D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79338908353 IErMin= 8 ErrMin= 2.58D-06
ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 5.46D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.196D-03-0.315D-02-0.101D-02 0.185D-02 0.324D-01 0.149D+00
Coeff-Com: 0.272D+00 0.549D+00
Coeff: 0.196D-03-0.315D-02-0.101D-02 0.185D-02 0.324D-01 0.149D+00
Coeff: 0.272D+00 0.549D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.50D-07 MaxDP=1.52D-05 DE=-4.52D-08 OVMax= 1.82D-05

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.11D-07 CP: 9.98D-01 1.10D+00 5.28D-01 7.44D-01 6.61D-01
CP: 7.45D-01 6.57D-01 6.93D-01
E= -1732.79338908641 Delta-E= -0.000000002881 Rises=F Damp=F
DIIS: error= 8.73D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79338908641 IErMin= 9 ErrMin= 8.73D-07
ErrMax= 8.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 4.06D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.257D-04-0.258D-03-0.849D-03-0.149D-02 0.376D-03 0.130D-01
Coeff-Com: 0.600D-01 0.307D+00 0.622D+00
Coeff: 0.257D-04-0.258D-03-0.849D-03-0.149D-02 0.376D-03 0.130D-01
Coeff: 0.600D-01 0.307D+00 0.622D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.10D-08 MaxDP=4.34D-06 DE=-2.88D-09 OVMax= 6.38D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 2.84D-08 CP: 9.98D-01 1.10D+00 5.28D-01 7.44D-01 6.61D-01
CP: 7.46D-01 6.67D-01 7.80D-01 7.06D-01
E= -1732.79338908688 Delta-E= -0.000000000465 Rises=F Damp=F
DIIS: error= 2.28D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79338908688 IErMin=10 ErrMin= 2.28D-07
ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 5.90D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.148D-05 0.107D-03-0.362D-03-0.897D-03-0.219D-02-0.445D-02
Coeff-Com: 0.101D-01 0.114D+00 0.308D+00 0.576D+00
Coeff: -0.148D-05 0.107D-03-0.362D-03-0.897D-03-0.219D-02-0.445D-02
Coeff: 0.101D-01 0.114D+00 0.308D+00 0.576D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.38D-08 MaxDP=7.82D-07 DE=-4.65D-10 OVMax= 1.05D-06

Cycle 11 Pass 1 IDiag 1:

RMSU= 8.93D-09 CP: 9.98D-01 1.10D+00 5.28D-01 7.44D-01 6.61D-01
CP: 7.46D-01 6.69D-01 7.86D-01 7.41D-01 6.76D-01
E= -1732.79338908692 Delta-E= -0.000000000046 Rises=F Damp=F
DIIS: error= 4.46D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1732.79338908692 IErMin=11 ErrMin= 4.46D-08
ErrMax= 4.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 4.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.291D-05 0.740D-04-0.106D-03-0.311D-03-0.111D-02-0.328D-02
Coeff-Com: -0.308D-03 0.287D-01 0.951D-01 0.279D+00 0.602D+00
Coeff: -0.291D-05 0.740D-04-0.106D-03-0.311D-03-0.111D-02-0.328D-02
Coeff: -0.308D-03 0.287D-01 0.951D-01 0.279D+00 0.602D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.95D-09 MaxDP=2.00D-07 DE=-4.64D-11 OVMax= 4.02D-07

Error on total polarization charges = 0.01267

SCF Done: E(RB3LYP) = -1732.79338909 A.U. after 11 cycles
NFock= 11 Conv=0.40D-08 -V/T= 2.0079
KE= 1.719260133946D+03 PE=-9.676782036033D+03 EE= 3.428162221178D+03
Leave Link 502 at Thu Oct 20 15:50:55 2022, MaxMem= 27487764480 cpu:
839.7 elap: 106.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 281
Leave Link 701 at Thu Oct 20 15:51:03 2022, MaxMem= 27487764480 cpu:
53.7 elap: 8.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:51:03 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:51:34 2022, MaxMem= 27487764480 cpu:
222.8 elap: 31.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.26198233D+01 9.72905000D-02-2.71571919D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000016814 0.000035961 0.000008849
2 6 -0.001028772 0.001554686 0.001335821
3 6 0.000701270 -0.001645509 -0.002587135
4 6 0.000064332 0.000028762 -0.000021919
5 6 0.000003458 0.000006712 -0.000029467
6 6 0.000063870 -0.000015266 0.000052228
7 1 -0.000020024 0.000002359 -0.000018079
8 1 -0.000089297 0.000093636 0.000038883
9 1 0.000004088 0.000009999 0.000018589
10 1 -0.000001782 -0.000021799 0.000005203
11 1 -0.000003556 -0.000006035 0.000026284
12 7 -0.000289672 -0.001302783 0.002266241
13 1 0.000025602 -0.000008807 0.000374143
14 6 -0.000649781 0.003136480 -0.001723073
15 7 0.000861960 -0.000589726 0.001586332
16 1 0.000149202 -0.000020421 0.000066080
17 6 -0.000712173 -0.000960296 -0.001472482
18 6 0.000472014 0.000942121 0.000519040
19 6 -0.000041092 -0.000014897 0.000107877
20 6 0.000020999 -0.000004333 -0.000006261
21 1 -0.000116304 -0.000006884 0.000115360
22 16 0.000017674 -0.000052802 -0.000005414
23 1 0.000006914 -0.000002575 -0.000000389
24 1 0.000003376 0.000018953 0.000007203
25 8 0.000323162 -0.000985223 -0.000517971
26 1 -0.000015505 0.000091772 0.000221081
27 8 0.000287121 -0.000310905 -0.000094009
28 6 -0.000025160 0.000215088 -0.000166878
29 6 0.000057201 -0.000283617 0.000120185
30 6 -0.000118536 0.000136714 -0.000269567
31 6 -0.000164397 -0.000090913 0.000134831
32 1 -0.000075121 0.000060467 -0.000032023
33 6 0.000043372 -0.000375012 0.000197504
34 8 0.000101623 -0.000098244 -0.000035282
35 6 -0.000098570 0.000273859 0.000136275
36 1 -0.000126222 -0.000026776 0.000063372
37 1 0.000034153 -0.000038853 -0.000096650
38 6 -0.000063866 0.000127533 -0.000076471
39 6 -0.000058541 -0.000775563 -0.000620673
40 1 0.000013893 -0.000033084 0.000011905
41 1 0.000075782 0.000067791 0.000065976
42 1 -0.000020318 0.000138129 -0.000036539
43 1 0.000049855 0.000277659 0.000065628
44 8 -0.000294180 0.000263658 0.000773823
45 6 0.000717803 0.000548564 0.000218744
46 1 0.000465506 -0.000027514 -0.000471398
47 8 -0.000355151 -0.000844478 -0.000970649
48 8 -0.000179394 0.000511411 0.000714869
-------------------------------------------------------------------
Cartesian Forces: Max 0.003136480 RMS 0.000601979
Leave Link 716 at Thu Oct 20 15:51:35 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:51:46 2022, MaxMem= 27487764480 cpu:
57.8 elap: 11.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.447427 1.405572 -0.616332
2 6 0 3.164174 0.955754 -0.931085
3 6 0 2.564712 -0.037938 -0.151995
4 6 0 3.258197 -0.597969 0.925453
5 6 0 4.546611 -0.154193 1.229084
6 6 0 5.141606 0.849530 0.461024
7 1 0 4.907867 2.183485 -1.217900
8 1 0 2.610786 1.375759 -1.764134
9 1 0 2.787547 -1.377000 1.517672
10 1 0 5.083365 -0.591673 2.065415
11 1 0 6.142976 1.195070 0.699564
12 7 0 1.269678 -0.535071 -0.516030
13 1 0 1.228379 -1.504581 -0.803899
14 6 0 0.114626 0.049891 -0.047766
15 7 0 -1.037813 -0.647194 -0.312855
16 1 0 -0.987753 -1.548773 -0.767801
17 6 0 -2.317157 -0.174293 0.088799
18 6 0 -3.143333 0.664865 -0.729801
19 6 0 -2.914991 -0.521849 1.271958
20 6 0 -4.344927 0.943995 -0.147051
21 1 0 -2.833143 1.037417 -1.698609
22 16 0 -4.490967 0.179957 1.409648
23 1 0 -2.515164 -1.145635 2.058720
24 1 0 -5.156528 1.547854 -0.527556
25 8 0 0.107861 1.138270 0.541872
26 1 0 0.374422 2.741803 -0.301966
27 8 0 0.540472 3.709355 -0.285989
28 6 0 0.348057 4.287673 -1.503299
29 6 0 0.390812 5.678910 -1.604978
30 6 0 0.117314 3.532815 -2.673396
31 6 0 0.211534 6.316153 -2.835175
32 1 0 0.565537 6.252745 -0.699263
33 6 0 -0.066644 4.173595 -3.898741
34 8 0 0.085462 2.170102 -2.484247
35 6 0 -0.015980 5.571993 -3.996223
36 1 0 0.264055 7.398020 -2.895305
37 1 0 -0.262689 3.608015 -4.800720
38 6 0 -0.132255 1.339566 -3.620353
39 6 0 -0.182153 6.251922 -5.345568
40 1 0 0.643320 1.489819 -4.380307
41 1 0 -0.088700 0.313984 -3.253670
42 1 0 -1.114531 1.525160 -4.070678
43 1 0 -0.798890 7.154963 -5.207463
44 8 0 -0.782526 5.398080 -6.305783
45 6 0 1.197033 6.744859 -5.928244
46 1 0 -0.057447 5.380860 -6.980113
47 8 0 1.832395 7.608514 -5.286422
48 8 0 1.501819 6.198147 -7.032285
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395759 0.000000
3 C 2.417425 1.397770 0.000000
4 C 2.793841 2.422732 1.398374 0.000000
5 C 2.418318 2.794538 2.418433 1.396116 0.000000
6 C 1.397056 2.420639 2.793524 2.420368 1.396923
7 H 1.085835 2.151756 3.400184 3.879673 3.403377
8 H 2.166008 1.084718 2.144681 3.398326 3.879114
9 H 3.879676 3.402940 2.151866 1.085875 2.161677
10 H 3.403700 3.880315 3.401050 2.151928 1.085792
11 H 2.156567 3.404344 3.879360 3.404111 2.156220
12 N 3.724815 2.446210 1.434147 2.456835 3.732129
13 H 4.343552 3.133166 2.088494 2.816516 4.119130
14 C 4.575402 3.301603 2.453874 3.353940 4.616762
15 N 5.864623 4.539641 3.657220 4.471189 5.814329
16 H 6.188076 4.851579 3.909201 4.668964 6.046618
17 C 6.982319 5.688774 4.889705 5.653676 6.957871
18 C 7.627657 6.317418 5.780101 6.731582 7.977677
19 C 7.841287 6.632718 5.682337 6.183373 7.470777
20 C 8.816959 7.549930 6.979064 7.831692 9.064172
21 H 7.369773 6.046782 5.717101 6.831150 8.028206
22 S 9.246709 8.042517 7.229718 7.803151 9.045556
23 H 7.883035 6.753492 5.649725 5.908970 7.179131
24 H 9.605419 8.351497 7.891346 8.804737 10.006681
25 O 4.499413 3.397641 2.810878 3.617496 4.673888
26 H 4.298105 3.371717 3.542150 4.580043 5.304533
27 O 4.547619 3.857755 4.261186 5.235137 5.768154
28 C 5.089012 4.399957 5.044848 6.183627 6.695068
29 C 5.974526 5.518502 6.286442 7.350114 7.702445
30 C 5.244669 4.354337 5.009741 6.315080 6.960033
31 C 6.854185 6.409174 7.287755 8.439761 8.785014
32 H 6.210558 5.904639 6.623360 7.538064 7.785649
33 C 6.230008 5.440558 6.220865 7.556139 8.142878
34 O 4.806282 3.655874 4.057280 5.417981 6.252441
35 C 6.978877 6.388905 7.273884 8.544680 8.995014
36 H 7.655308 7.332914 8.253014 9.354085 9.611804
37 H 6.674208 5.809643 6.549643 7.929439 8.581498
38 C 5.477407 4.271524 4.604417 5.992792 6.902184
39 C 8.202791 7.663873 8.607021 9.903672 10.325965
40 H 5.352180 4.305469 4.889214 6.272761 7.028778
41 H 5.359437 4.048143 4.096930 5.431247 6.465321
42 H 6.548449 5.337470 5.597873 6.970635 7.934496
43 H 9.036472 8.510198 9.413257 10.685531 11.109783
44 O 8.698413 8.012371 8.866985 10.225988 10.770407
45 C 8.203015 7.896517 9.013431 10.253716 10.490183
46 H 8.751829 8.157888 9.102872 10.451692 10.919023
47 O 8.192961 8.062370 9.239419 10.390701 10.491825
48 O 8.532868 8.214058 9.346491 10.611204 10.856943
6 7 8 9 10
6 C 0.000000
7 H 2.157049 0.000000
8 H 3.410762 2.495471 0.000000
9 H 3.408157 4.965498 4.287094 0.000000
10 H 2.157436 4.302611 4.964865 2.487477 0.000000
11 H 1.085837 2.485786 4.310317 4.306246 2.486117
12 N 4.226534 4.595606 2.647188 2.673708 4.605570
13 H 4.738694 5.226075 3.336084 2.799459 4.891553
14 C 5.115547 5.375555 3.306759 3.410443 5.437418
15 N 6.405021 6.647026 4.417105 4.303118 6.567197
16 H 6.695589 6.992187 4.742894 4.416535 6.767691
17 C 7.537898 7.711521 5.488227 5.435640 7.671307
18 C 8.372119 8.207695 5.889405 6.663009 8.778991
19 C 8.212615 8.643803 6.584298 5.771533 8.037919
20 C 9.506471 9.396662 7.154251 7.683131 9.805406
21 H 8.264136 7.840140 5.454826 6.911297 8.915880
22 S 9.702304 9.962742 7.870053 7.443961 9.627736
23 H 8.072140 8.770443 6.873646 5.335261 7.618699
24 H 10.369018 10.108049 7.867014 8.708964 10.777592
25 O 5.042668 5.218173 3.411553 3.802564 5.483570
26 H 5.185451 4.658624 3.000889 5.108698 6.236242
27 O 5.468735 4.719203 3.452069 5.845815 6.683250
28 C 6.217516 5.030002 3.696920 6.867743 7.678990
29 C 7.082466 5.724649 4.844659 8.079675 8.649396
30 C 6.501394 5.185418 3.420095 6.985806 8.008084
31 C 8.065638 6.461429 5.595626 9.206939 9.770803
32 H 7.175055 5.973583 5.394626 8.250160 8.654495
33 C 7.561934 5.991094 4.421885 8.263961 9.208775
34 O 5.998594 4.985920 2.743502 5.991540 7.301086
35 C 8.292732 6.591307 5.430516 9.303295 10.036810
36 H 8.828260 7.181228 6.561579 10.141171 10.567388
37 H 8.031289 6.449848 4.739270 8.606764 9.662375
38 C 6.686658 5.646841 3.312270 6.504174 7.953637
39 C 9.552212 7.713502 6.663643 10.682866 11.379066
40 H 6.639506 5.354284 3.275407 6.899457 8.099009
41 H 6.437536 5.710085 3.260875 5.822193 7.474165
42 H 7.754486 6.696343 4.384113 7.407996 8.974773
43 H 10.352764 8.555657 7.541989 11.440470 12.145207
44 O 10.078410 8.282557 6.951274 10.947766 11.847481
45 C 9.546587 7.534173 6.940155 11.132655 11.525054
46 H 10.145621 8.251099 7.096953 11.223859 11.996695
47 O 9.469313 7.445961 7.201364 11.311387 11.483091
48 O 9.899770 7.843835 7.227631 11.495117 11.903667
11 12 13 14 15
11 H 0.000000
12 N 5.312259 0.000000
13 H 5.805324 1.012187 0.000000
14 C 6.181500 1.376807 2.056347 0.000000
15 N 7.482156 2.319130 2.472218 1.372703 0.000000
16 H 7.780048 2.487363 2.216866 2.071091 1.011101
17 C 8.591975 3.655320 3.890681 2.445910 1.421859
18 C 9.410618 4.578232 4.880968 3.384916 2.515662
19 C 9.237002 4.550662 4.737347 3.353675 2.459907
20 C 10.525014 5.817866 6.122802 4.549384 3.673741
21 H 9.292298 4.550203 4.874240 3.519919 2.825144
22 S 10.705860 6.115925 6.359904 4.832439 3.946578
23 H 9.071362 4.618134 4.726261 3.575243 2.838201
24 H 11.371415 6.755356 7.082426 5.500833 4.672060
25 O 6.037443 2.295441 3.170382 1.237856 2.287140
26 H 6.055714 3.403706 4.360385 2.716340 3.671488
27 O 6.219405 4.312750 5.284560 3.691852 4.633705
28 C 6.928050 5.008288 5.900367 4.486854 5.262196
29 C 7.648734 6.369598 7.276385 5.846968 6.612876
30 C 7.290441 4.746564 5.486788 4.361731 4.937504
31 C 8.596620 7.310087 8.143951 6.858941 7.510736
32 H 7.657978 6.826701 7.786297 6.253252 7.094307
33 C 8.281027 5.949792 6.595212 5.645157 6.086193
34 O 6.912367 3.548832 4.199181 3.229951 3.730126
35 C 8.896101 7.145690 7.862395 6.789770 7.299974
36 H 9.271536 8.343031 9.195662 7.881992 8.549232
37 H 8.781115 6.154013 6.658566 5.949217 6.232860
38 C 7.619783 3.887994 4.227636 3.806256 3.963179
39 C 10.105574 8.455503 9.098335 8.162105 8.582432
40 H 7.492542 4.407396 4.701002 4.596065 4.892565
41 H 7.432238 3.171870 3.323139 3.223182 3.236212
42 H 8.691121 4.750213 5.033925 4.457697 4.341225
43 H 10.890491 9.242572 9.924157 8.828308 9.213464
44 O 10.709938 8.540203 9.053243 8.280748 8.516202
45 C 9.959436 9.071644 9.711496 8.976314 9.548276
46 H 10.721172 8.862498 9.338536 8.746786 9.041619
47 O 9.774733 9.454696 10.173807 9.355588 10.056399
48 O 10.312741 9.372924 9.909571 9.407915 9.922659
16 17 18 19 20
16 H 0.000000
17 C 2.095297 0.000000
18 C 3.090009 1.434176 0.000000
19 C 2.988216 1.370426 2.338263 0.000000
20 C 4.227273 2.327669 1.364309 2.491386 0.000000
21 H 3.310626 2.220205 1.083329 3.355932 2.168306
22 S 4.472393 2.568188 2.574587 1.730663 1.740228
23 H 3.238013 2.205290 3.383543 1.080724 3.546831
24 H 5.198605 3.377531 2.207607 3.542092 1.080799
25 O 3.183679 2.794424 3.522999 3.525146 4.509953
26 H 4.525657 3.987595 4.107470 4.893762 5.052561
27 O 5.496865 4.836241 4.799615 5.680714 5.615482
28 C 6.032367 5.435742 5.090466 6.440578 5.919772
29 C 7.405451 6.667980 6.196511 7.593056 6.853626
30 C 5.538502 5.224846 4.757574 6.418800 5.744214
31 C 8.220060 7.554455 6.901071 8.567495 7.539724
32 H 7.954941 7.087862 6.706791 7.867332 7.252615
33 C 6.587619 6.314223 5.640867 7.542971 6.542874
34 O 4.234148 4.229578 3.971012 5.509846 5.156954
35 C 7.878601 7.416375 6.673061 8.561128 7.414464
36 H 9.281077 8.538586 7.850801 9.497197 8.393453
37 H 6.586548 6.514145 5.790735 7.808195 6.739310
38 C 4.148666 4.563264 4.228132 5.928170 5.474204
39 C 9.080516 8.682559 7.828735 9.856167 8.516300
40 H 4.994360 5.613073 5.324047 6.975420 6.565134
41 H 3.233837 4.046793 3.977915 5.400727 5.306926
42 H 4.513771 4.651419 4.002199 5.997972 5.115472
43 H 9.772476 9.169161 8.226010 10.266169 8.761180
44 O 8.886514 8.619578 7.685591 9.849626 8.394019
45 C 10.009385 9.819827 9.101039 11.025276 9.888657
46 H 9.352972 9.270142 8.416038 10.540598 9.206465
47 O 10.593728 10.328788 9.681679 11.474007 10.439744
48 O 10.269202 10.290890 9.587280 11.559715 10.449737
21 22 23 24 25
21 H 0.000000
22 S 3.625587 0.000000
23 H 4.357104 2.466230 0.000000
24 H 2.651421 2.463102 4.573895 0.000000
25 O 3.698571 4.777093 3.794379 5.387506 0.000000
26 H 3.891532 5.758880 5.388388 5.662845 1.831512
27 O 4.529462 6.375517 6.197217 6.098053 2.735504
28 C 4.552181 6.983892 7.099779 6.225685 3.762865
29 C 5.652089 7.947214 8.272955 6.999960 5.030550
30 C 3.985275 7.010646 7.156169 6.029769 4.008975
31 C 6.198943 8.819577 9.330776 7.541742 6.182690
32 H 6.304710 8.178905 8.475448 7.409960 5.282777
33 C 4.725432 7.981402 8.353491 6.645775 5.381700
34 O 3.227764 6.329835 6.196444 5.629769 3.197276
35 C 5.811869 8.850028 9.382685 7.392603 6.345670
36 H 7.175095 9.656257 10.259653 8.319460 7.143042
37 H 4.778943 8.258244 8.644233 6.815707 5.897477
38 C 3.328542 6.756033 6.641262 5.903567 4.174002
39 C 6.893411 10.053237 10.723352 8.371733 7.803556
40 H 4.413837 7.848581 7.640858 6.963138 4.963682
41 H 3.236284 6.414395 6.019943 5.885322 3.888987
42 H 2.969550 6.576007 6.831138 5.375125 4.787435
43 H 7.339933 10.298947 11.164361 8.504717 8.371239
44 O 6.666818 10.025429 10.760445 8.206342 8.113516
45 C 8.167437 11.370838 11.825054 9.825682 8.630326
46 H 7.379991 10.820979 11.416480 9.073481 8.637543
47 O 8.821506 11.832402 12.226509 10.403050 8.877335
48 O 8.594948 11.974904 12.357737 10.405302 9.214843
26 27 28 29 30
26 H 0.000000
27 O 0.981827 0.000000
28 C 1.957960 1.361366 0.000000
29 C 3.213207 2.375137 1.395602 0.000000
30 C 2.513062 2.431036 1.411446 2.412890 0.000000
31 C 4.384023 3.660867 2.430486 1.396999 2.789627
32 H 3.538514 2.576870 2.134310 1.086341 3.390593
33 C 3.896326 3.692707 2.433750 2.781473 1.394959
34 O 2.274354 2.721887 2.348472 3.630163 1.376146
35 C 4.670109 4.188662 2.827839 2.427954 2.434314
36 H 5.330848 4.526719 3.408665 2.153219 3.874349
37 H 4.625475 4.586734 3.421686 3.863734 2.162306
38 C 3.637951 4.145654 3.661142 4.813028 2.401948
39 C 6.169978 5.708429 4.347692 3.827355 3.824098
40 H 4.274650 4.658364 4.023971 5.031371 2.713681
41 H 3.849850 4.553189 4.364031 5.632987 3.277199
42 H 4.230885 4.672644 4.045006 5.059581 2.738707
43 H 6.701980 6.155242 4.822621 4.070875 4.514519
44 O 6.666345 6.390621 5.057181 4.853160 4.181287
45 C 6.953858 6.440528 5.132121 4.525138 4.698623
46 H 7.193662 6.925513 5.599552 5.402023 4.689736
47 O 7.117258 6.471231 5.248168 4.399383 5.136217
48 O 7.649479 7.254708 5.962447 5.564136 5.293464
31 32 33 34 35
31 C 0.000000
32 H 2.165978 0.000000
33 C 2.408134 3.867710 0.000000
34 O 4.162785 4.481586 2.457217 0.000000
35 C 1.397701 3.416362 1.402707 3.724141 0.000000
36 H 1.084809 2.495025 3.393105 5.247093 2.150538
37 H 3.379685 4.950001 1.082534 2.748609 2.136655
38 C 5.049863 5.758386 2.848425 1.424054 4.250675
39 C 2.541886 4.706080 2.534974 4.991996 1.520082
40 H 5.085998 6.020100 2.817554 2.090223 4.152872
41 H 6.024227 6.497839 3.913208 2.016809 5.310681
42 H 5.122355 6.044760 2.853390 2.091100 4.193949
43 H 2.711514 4.795783 3.337288 5.748636 2.141458
44 O 3.725068 5.829305 2.793869 5.077144 2.439653
45 C 3.274458 5.289916 3.511006 5.833104 2.565097
46 H 4.257656 6.371607 3.309445 5.526500 2.990293
47 O 3.210296 4.948239 4.163013 6.362412 3.037848
48 O 4.392550 6.402092 4.046972 6.238258 3.451588
36 37 38 39 40
36 H 0.000000
37 H 4.274600 0.000000
38 C 6.114542 2.560496 0.000000
39 C 2.741610 2.700665 5.206736 0.000000
40 H 6.103762 2.341870 1.096185 4.928566 0.000000
41 H 7.101860 3.643388 1.090033 6.296338 1.785427
42 H 6.145932 2.365772 1.096405 4.983668 1.785261
43 H 2.556365 3.610234 6.064830 1.102234 5.904067
44 O 4.089798 2.395784 4.909779 1.418276 4.584213
45 C 3.239720 3.638941 6.025824 1.576278 5.506193
46 H 4.567051 2.816888 5.256010 1.856351 4.731835
47 O 2.867305 4.541947 6.777562 2.429453 6.298680
48 O 4.481780 3.847357 6.157702 2.384044 5.471597
41 42 43 44 45
41 H 0.000000
42 H 1.785155 0.000000
43 H 7.149872 5.752094 0.000000
44 O 5.970329 4.483908 2.072006 0.000000
45 C 7.082557 6.003260 2.161346 2.423840 0.000000
46 H 6.289720 4.944558 2.615237 0.990332 2.130878
47 O 7.812353 6.868013 2.671255 3.572524 1.249608
48 O 7.171545 6.119903 3.088484 2.527082 1.269131
46 47 48
46 H 0.000000
47 O 3.376764 0.000000
48 O 1.761247 2.268579 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.01D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.719913 4.444242 0.090245
2 6 0 1.051408 3.199753 -0.447810
3 6 0 2.393173 2.822563 -0.553418
4 6 0 3.402474 3.699554 -0.143968
5 6 0 3.067008 4.948609 0.381831
6 6 0 1.726153 5.321408 0.502342
7 1 0 -0.323394 4.731761 0.179026
8 1 0 0.283352 2.506358 -0.773242
9 1 0 4.442050 3.401040 -0.240373
10 1 0 3.852708 5.628173 0.697763
11 1 0 1.466682 6.292402 0.913302
12 7 0 2.727791 1.566731 -1.159796
13 1 0 3.241937 1.614262 -2.030380
14 6 0 2.815287 0.408959 -0.419859
15 7 0 3.336467 -0.669997 -1.089590
16 1 0 3.674020 -0.560081 -2.036322
17 6 0 3.481314 -1.943882 -0.474839
18 6 0 2.466514 -2.956869 -0.504821
19 6 0 4.627121 -2.353941 0.155275
20 6 0 2.859547 -4.109138 0.110923
21 1 0 1.495189 -2.808835 -0.961128
22 16 0 4.479971 -3.979046 0.731966
23 1 0 5.537360 -1.791705 0.307989
24 1 0 2.305977 -5.028111 0.241981
25 8 0 2.425803 0.333793 0.752720
26 1 0 0.656672 0.299226 1.225391
27 8 0 -0.059544 0.343710 1.895494
28 6 0 -1.260842 -0.057796 1.396503
29 6 0 -2.341021 -0.201291 2.268472
30 6 0 -1.461168 -0.324951 0.025125
31 6 0 -3.595745 -0.598697 1.800135
32 1 0 -2.177744 0.002983 3.322867
33 6 0 -2.714399 -0.726856 -0.437255
34 8 0 -0.344784 -0.164250 -0.763318
35 6 0 -3.798276 -0.862969 0.442671
36 1 0 -4.426295 -0.689116 2.492105
37 1 0 -2.877515 -0.952745 -1.483318
38 6 0 -0.469872 -0.405207 -2.161253
39 6 0 -5.165947 -1.266458 -0.083942
40 1 0 -1.219555 0.253208 -2.615219
41 1 0 0.509293 -0.191997 -2.590146
42 1 0 -0.739237 -1.448082 -2.366090
43 1 0 -5.620882 -1.971345 0.630962
44 8 0 -5.091341 -1.861445 -1.369218
45 6 0 -6.146641 -0.035709 -0.174214
46 1 0 -5.654093 -1.222033 -1.874411
47 8 0 -6.447773 0.556029 0.884411
48 8 0 -6.543844 0.206447 -1.355012
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1712997 0.0875706
0.0647911
Leave Link 202 at Thu Oct 20 15:51:46 2022, MaxMem= 27487764480 cpu:
1.5 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2796.5098898984 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3903
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.37D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 246
GePol: Fraction of low-weight points (<1% of avg) = 6.30%
GePol: Cavity surface area = 490.390 Ang**2
GePol: Cavity volume = 542.004 Ang**3
Leave Link 301 at Thu Oct 20 15:51:47 2022, MaxMem= 27487764480 cpu:
2.0 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 522 522 522 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:51:48 2022, MaxMem= 27487764480 cpu:
10.5 elap: 1.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:51:49 2022, MaxMem= 27487764480 cpu:
2.8 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999977 0.001376 -0.000034 -0.006702 Ang= 0.78 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84737958847
Leave Link 401 at Thu Oct 20 15:51:56 2022, MaxMem= 27487764480 cpu:
47.8 elap: 7.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45700227.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3576.
Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3069 1002.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3576.
Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 372.
E= -1732.79244643222
DIIS: error= 7.64D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79244643222 IErMin= 1 ErrMin= 7.64D-04
ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-04 BMatP= 5.20D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.896 Goal= None Shift= 0.000
RMSDP=8.08D-05 MaxDP=4.46D-03 OVMax= 5.86D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 8.08D-05 CP: 1.00D+00
E= -1732.79339466269 Delta-E= -0.000948230472 Rises=F Damp=F
DIIS: error= 7.88D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79339466269 IErMin= 2 ErrMin= 7.88D-05
ErrMax= 7.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 5.20D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.657D-01 0.107D+01
Coeff: -0.657D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.20D-05 MaxDP=6.96D-04 DE=-9.48D-04 OVMax= 1.41D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.06D-05 CP: 1.00D+00 1.07D+00
E= -1732.79339921738 Delta-E= -0.000004554686 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79339921738 IErMin= 2 ErrMin= 7.88D-05
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 7.16D-06
IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01
Coeff-Com: -0.478D-01 0.645D+00 0.403D+00
Coeff-En: 0.000D+00 0.289D+00 0.711D+00
Coeff: -0.228D-01 0.458D+00 0.564D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.26D-06 MaxDP=8.65D-04 DE=-4.55D-06 OVMax= 1.15D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 6.17D-06 CP: 1.00D+00 1.08D+00 3.51D-01
E= -1732.79340380234 Delta-E= -0.000004584959 Rises=F Damp=F
DIIS: error= 8.50D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79340380234 IErMin= 2 ErrMin= 7.88D-05
ErrMax= 8.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 7.16D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.832D-02 0.873D-01 0.398D+00 0.523D+00
Coeff: -0.832D-02 0.873D-01 0.398D+00 0.523D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.90D-06 MaxDP=3.59D-04 DE=-4.58D-06 OVMax= 5.17D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 9.98D-07 CP: 1.00D+00 1.08D+00 6.33D-01 6.24D-01
E= -1732.79340767242 Delta-E= -0.000003870085 Rises=F Damp=F
DIIS: error= 1.30D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79340767242 IErMin= 5 ErrMin= 1.30D-05
ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 4.96D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-02 0.689D-02 0.204D+00 0.304D+00 0.488D+00
Coeff: -0.167D-02 0.689D-02 0.204D+00 0.304D+00 0.488D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.71D-07 MaxDP=4.32D-05 DE=-3.87D-06 OVMax= 8.22D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 3.50D-07 CP: 1.00D+00 1.08D+00 6.40D-01 6.46D-01 5.77D-01
E= -1732.79340772984 Delta-E= -0.000000057412 Rises=F Damp=F
DIIS: error= 4.59D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79340772984 IErMin= 6 ErrMin= 4.59D-06
ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 7.70D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.546D-03-0.129D-01 0.414D-01 0.764D-01 0.269D+00 0.626D+00
Coeff: 0.546D-03-0.129D-01 0.414D-01 0.764D-01 0.269D+00 0.626D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.89D-07 MaxDP=1.54D-05 DE=-5.74D-08 OVMax= 2.95D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.17D-07 CP: 1.00D+00 1.08D+00 6.42D-01 6.54D-01 6.43D-01
CP: 6.55D-01
E= -1732.79340773520 Delta-E= -0.000000005367 Rises=F Damp=F
DIIS: error= 1.53D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79340773520 IErMin= 7 ErrMin= 1.53D-06
ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.479D-03-0.892D-02 0.114D-01 0.267D-01 0.135D+00 0.396D+00
Coeff-Com: 0.439D+00
Coeff: 0.479D-03-0.892D-02 0.114D-01 0.267D-01 0.135D+00 0.396D+00
Coeff: 0.439D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.56D-08 MaxDP=4.46D-06 DE=-5.37D-09 OVMax= 8.40D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 4.35D-08 CP: 1.00D+00 1.08D+00 6.42D-01 6.54D-01 6.48D-01
CP: 7.09D-01 6.21D-01
E= -1732.79340773623 Delta-E= -0.000000001023 Rises=F Damp=F
DIIS: error= 2.03D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79340773623 IErMin= 8 ErrMin= 2.03D-07
ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.28D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.127D-03-0.203D-02-0.352D-03 0.180D-02 0.234D-01 0.873D-01
Coeff-Com: 0.182D+00 0.708D+00
Coeff: 0.127D-03-0.203D-02-0.352D-03 0.180D-02 0.234D-01 0.873D-01
Coeff: 0.182D+00 0.708D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.70D-08 MaxDP=1.05D-06 DE=-1.02D-09 OVMax= 1.66D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.35D-08 CP: 1.00D+00 1.08D+00 6.42D-01 6.55D-01 6.49D-01
CP: 7.19D-01 6.74D-01 8.56D-01
E= -1732.79340773623 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 9.38D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79340773623 IErMin= 9 ErrMin= 9.38D-08
ErrMax= 9.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-12 BMatP= 3.94D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.165D-04-0.113D-03-0.145D-02-0.195D-02-0.203D-02 0.429D-02
Coeff-Com: 0.515D-01 0.396D+00 0.554D+00
Coeff: 0.165D-04-0.113D-03-0.145D-02-0.195D-02-0.203D-02 0.429D-02
Coeff: 0.515D-01 0.396D+00 0.554D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.90D-09 MaxDP=4.33D-07 DE=-7.28D-12 OVMax= 6.67D-07

Error on total polarization charges = 0.01265

SCF Done: E(RB3LYP) = -1732.79340774 A.U. after 9 cycles
NFock= 9 Conv=0.69D-08 -V/T= 2.0079
KE= 1.719260234292D+03 PE=-9.676663581447D+03 EE= 3.428100049521D+03
Leave Link 502 at Thu Oct 20 15:53:25 2022, MaxMem= 27487764480 cpu:
687.8 elap: 88.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 281
Leave Link 701 at Thu Oct 20 15:53:31 2022, MaxMem= 27487764480 cpu:
41.1 elap: 6.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:53:31 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:54:00 2022, MaxMem= 27487764480 cpu:
223.6 elap: 28.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.26564328D+01 1.69141575D-01-2.68867210D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000022225 0.000047006 0.000134619
2 6 -0.001023021 0.001892927 0.001297734
3 6 0.000809184 -0.001839918 -0.002782243
4 6 -0.000021634 -0.000009534 0.000008669
5 6 0.000016488 0.000002820 0.000013526
6 6 0.000025933 0.000001106 -0.000001016
7 1 0.000031066 -0.000033687 -0.000048419
8 1 -0.000160845 0.000003603 0.000061018
9 1 -0.000008667 0.000010950 -0.000005416
10 1 -0.000009308 -0.000005256 0.000017232
11 1 -0.000000497 -0.000015531 0.000017144
12 7 -0.001312894 -0.001393106 0.002708469
13 1 0.000030602 0.000123557 0.000324512
14 6 0.000914450 0.001338210 -0.002556235
15 7 0.000967562 -0.000538323 0.001421947
16 1 0.000135234 0.000114644 -0.000012044
17 6 -0.000884822 -0.001037992 -0.001125419
18 6 0.000437894 0.000795626 0.000496241
19 6 0.000000392 0.000040509 0.000081939
20 6 -0.000083228 0.000074287 0.000082067
21 1 -0.000047033 0.000042106 0.000103341
22 16 0.000028343 -0.000016007 -0.000099514
23 1 0.000010889 -0.000026332 -0.000043849
24 1 0.000002212 -0.000009738 -0.000032022
25 8 -0.000225582 0.000469838 0.000180351
26 1 0.000368236 -0.000044421 0.000488534
27 8 -0.000317175 0.000055337 -0.000284952
28 6 0.000339397 -0.000012163 -0.000167481
29 6 0.000244667 0.000057158 -0.000025131
30 6 -0.000910329 0.000243367 -0.000149134
31 6 0.000111197 -0.000440165 -0.000003162
32 1 -0.000017628 -0.000043417 0.000024461
33 6 0.000505520 -0.000192382 0.000016319
34 8 0.000450849 0.000132078 -0.000038264
35 6 -0.000143981 0.000148864 0.000394808
36 1 -0.000173542 0.000210175 0.000234937
37 1 -0.000114597 -0.000062246 -0.000049568
38 6 -0.000039445 -0.000094323 -0.000480314
39 6 -0.000231186 0.000223713 -0.000199236
40 1 0.000014396 -0.000083895 0.000076099
41 1 0.000076420 0.000123670 0.000099094
42 1 0.000015037 0.000217222 0.000002498
43 1 0.000043867 -0.000248374 0.000123723
44 8 0.000481804 0.000353105 -0.000524276
45 6 0.000980009 0.000741970 0.000215836
46 1 -0.000112666 -0.000399409 0.000032546
47 8 -0.000629378 -0.001173953 -0.000764051
48 8 -0.000596415 0.000256324 0.000734080
-------------------------------------------------------------------
Cartesian Forces: Max 0.002782243 RMS 0.000619475
Leave Link 716 at Thu Oct 20 15:54:00 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:54:12 2022, MaxMem= 27487764480 cpu:
70.3 elap: 12.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.455718 1.402622 -0.558419
2 6 0 3.175713 0.957852 -0.893180
3 6 0 2.565654 -0.042333 -0.130759
4 6 0 3.245421 -0.614186 0.949217
5 6 0 4.530858 -0.175609 1.272359
6 6 0 5.136357 0.834778 0.521465
7 1 0 4.924778 2.185190 -1.147180
8 1 0 2.632483 1.385900 -1.728839
9 1 0 2.766659 -1.398008 1.528526
10 1 0 5.056924 -0.622259 2.110643
11 1 0 6.135408 1.176151 0.775228
12 7 0 1.274685 -0.534113 -0.515709
13 1 0 1.234490 -1.510430 -0.780034
14 6 0 0.118334 0.052762 -0.052754
15 7 0 -1.032475 -0.644543 -0.322120
16 1 0 -0.979049 -1.552658 -0.763404
17 6 0 -2.313921 -0.170637 0.072395
18 6 0 -3.135846 0.667030 -0.751956
19 6 0 -2.918203 -0.516735 1.252680
20 6 0 -4.340650 0.946893 -0.176207
21 1 0 -2.820768 1.037868 -1.719803
22 16 0 -4.495280 0.184482 1.380379
23 1 0 -2.522757 -1.139587 2.042385
24 1 0 -5.150415 1.549687 -0.562277
25 8 0 0.108340 1.147538 0.525407
26 1 0 0.452586 2.732761 -0.317340
27 8 0 0.643856 3.696170 -0.313366
28 6 0 0.415726 4.279865 -1.522018
29 6 0 0.462553 5.671435 -1.618299
30 6 0 0.144373 3.532624 -2.688395
31 6 0 0.244769 6.316160 -2.838200
32 1 0 0.668806 6.239391 -0.715516
33 6 0 -0.076623 4.180794 -3.903629
34 8 0 0.119278 2.168822 -2.508604
35 6 0 -0.025718 5.579407 -3.994787
36 1 0 0.298546 7.398398 -2.893404
37 1 0 -0.304433 3.620715 -4.801664
38 6 0 -0.124583 1.347185 -3.645923
39 6 0 -0.234447 6.267124 -5.334573
40 1 0 0.633086 1.503544 -4.422466
41 1 0 -0.072160 0.318984 -3.287950
42 1 0 -1.117116 1.536349 -4.071688
43 1 0 -0.836835 7.175000 -5.169792
44 8 0 -0.877356 5.424416 -6.277266
45 6 0 1.128351 6.746810 -5.963516
46 1 0 -0.173816 5.395451 -6.973372
47 8 0 1.796901 7.597759 -5.340442
48 8 0 1.386247 6.201477 -7.079633
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395815 0.000000
3 C 2.417257 1.397793 0.000000
4 C 2.793797 2.422930 1.398374 0.000000
5 C 2.418307 2.794765 2.418373 1.396108 0.000000
6 C 1.397092 2.420845 2.793426 2.420352 1.396908
7 H 1.085849 2.151768 3.400064 3.879642 3.403338
8 H 2.166644 1.084734 2.144335 3.398238 3.879346
9 H 3.879664 3.403243 2.152089 1.085905 2.161546
10 H 3.403746 3.880549 3.400974 2.151864 1.085800
11 H 2.156679 3.404562 3.879260 3.404057 2.156149
12 N 3.724478 2.445884 1.434097 2.456872 3.732074
13 H 4.348713 3.142223 2.085394 2.799537 4.106106
14 C 4.570637 3.297434 2.450409 3.350738 4.612857
15 N 5.862336 4.539011 3.653192 4.462916 5.806284
16 H 6.189700 4.856083 3.904643 4.654025 6.033214
17 C 6.978616 5.686994 4.885488 5.645516 6.949169
18 C 7.629574 6.319833 5.778943 6.727264 7.974098
19 C 7.831904 6.626834 5.675531 6.171859 7.456893
20 C 8.816454 7.550489 6.976939 7.826368 9.058809
21 H 7.377608 6.053716 5.718866 6.830198 8.029443
22 S 9.239219 8.038116 7.224388 7.793730 9.033964
23 H 7.869315 6.744579 5.640785 5.894315 7.160704
24 H 9.607260 8.353692 7.890403 8.800968 10.003479
25 O 4.487699 3.384840 2.807978 3.622784 4.676251
26 H 4.225216 3.301108 3.492995 4.539400 5.255289
27 O 4.455413 3.774238 4.207501 5.190514 5.710866
28 C 5.052582 4.364486 5.023862 6.169759 6.677882
29 C 5.940663 5.486793 6.267612 7.337952 7.687323
30 C 5.259411 4.363630 5.018408 6.328093 6.977092
31 C 6.860928 6.409758 7.290210 8.448558 8.798313
32 H 6.144893 5.849000 6.587870 7.508782 7.747213
33 C 6.280986 5.479767 6.249078 7.588012 8.185229
34 O 4.816118 3.663036 4.065477 5.429036 6.265307
35 C 7.024060 6.420895 7.297252 8.573455 9.034679
36 H 7.660519 7.332095 8.254481 9.362228 9.624533
37 H 6.751600 5.871840 6.593381 7.975493 8.642099
38 C 5.524030 4.315220 4.639451 6.026543 6.941292
39 C 8.274821 7.716446 8.644622 9.947258 10.385976
40 H 5.436318 4.383901 4.954119 6.337512 7.102339
41 H 5.396878 4.085554 4.129947 5.461752 6.498370
42 H 6.589189 5.372704 5.620138 6.990423 7.961736
43 H 9.088246 8.546513 9.437091 10.713474 11.151004
44 O 8.793277 8.084921 8.917355 10.280276 10.844626
45 C 8.297396 7.963167 9.065283 10.317564 10.576144
46 H 8.861539 8.238953 9.159450 10.515433 11.007395
47 O 8.265395 8.109724 9.279158 10.444810 10.565458
48 O 8.658919 8.304817 9.416104 10.694495 10.968663
6 7 8 9 10
6 C 0.000000
7 H 2.157024 0.000000
8 H 3.411302 2.496359 0.000000
9 H 3.408075 4.965500 4.287024 0.000000
10 H 2.157488 4.302632 4.965101 2.487159 0.000000
11 H 1.085834 2.485847 4.311013 4.306069 2.486109
12 N 4.226358 4.595274 2.646082 2.674173 4.605521
13 H 4.734814 5.235516 3.353110 2.773019 4.873999
14 C 5.110952 5.370933 3.302645 3.408638 5.433748
15 N 6.399571 6.646576 4.419669 4.292554 6.557409
16 H 6.689464 6.998140 4.755034 4.393995 6.749723
17 C 7.531213 7.709478 5.489460 5.425777 7.660795
18 C 8.371325 8.211862 5.894463 6.656166 8.773723
19 C 8.199829 8.635512 6.581761 5.759374 8.021838
20 C 9.503314 9.398102 7.157373 7.675840 9.798281
21 H 8.269241 7.850969 5.464353 6.906843 8.915512
22 S 9.691700 9.956349 7.868650 7.433841 9.613986
23 H 8.054399 8.757468 6.868531 5.320597 7.597621
24 H 10.368378 10.112146 7.871544 8.702898 10.772726
25 O 5.037736 5.203109 3.392600 3.814802 5.489411
26 H 5.122854 4.581372 2.925460 5.081871 6.192833
27 O 5.391388 4.615691 3.360886 5.818034 6.633236
28 C 6.191026 4.985952 3.651277 6.860828 7.666014
29 C 7.058065 5.682193 4.804855 8.073936 8.638509
30 C 6.519315 5.200308 3.423429 6.997853 8.026642
31 C 8.078398 6.467375 5.589215 9.216106 9.787213
32 H 7.120321 5.893741 5.332844 8.232046 8.621194
33 C 7.612649 6.049335 4.458744 8.289487 9.251707
34 O 6.010996 4.994655 2.745397 6.002443 7.314911
35 C 8.339967 6.643568 5.457661 9.326773 10.078204
36 H 8.840070 7.185323 6.553901 10.149967 10.583647
37 H 8.105513 6.539162 4.802305 8.642367 9.722498
38 C 6.731059 5.695789 3.358292 6.532250 7.991544
39 C 9.625440 7.798337 6.711703 10.717417 11.440867
40 H 6.720799 5.441577 3.356644 6.955965 8.171346
41 H 6.473510 5.747609 3.299126 5.848538 7.505881
42 H 7.790711 6.743754 4.423920 7.420011 8.999976
43 H 10.405183 8.618341 7.575620 11.460764 12.187632
44 O 10.171149 8.394947 7.022591 10.988846 11.922038
45 C 9.647342 7.643188 6.995303 11.187172 11.615890
46 H 10.255254 8.381285 7.173349 11.272965 12.086885
47 O 9.552582 7.527481 7.233883 11.359885 11.563525
48 O 10.032022 7.990355 7.305743 11.565385 12.020749
11 12 13 14 15
11 H 0.000000
12 N 5.312076 0.000000
13 H 5.801342 1.012264 0.000000
14 C 6.176791 1.376916 2.053852 0.000000
15 N 7.476473 2.317900 2.469529 1.372280 0.000000
16 H 7.773628 2.485579 2.214004 2.070421 1.011068
17 C 8.584811 3.654597 3.887532 2.445697 1.422088
18 C 9.409976 4.577263 4.882822 3.384655 2.515781
19 C 9.222890 4.550583 4.729081 3.353958 2.460141
20 C 10.521672 5.817270 6.122518 4.549423 3.673960
21 H 9.298247 4.549033 4.880789 3.519631 2.825246
22 S 10.693977 6.115883 6.353768 4.832872 3.946746
23 H 9.051638 4.618551 4.713860 3.575845 2.838466
24 H 11.370939 6.754724 7.083696 5.500919 4.672232
25 O 6.032311 2.296134 3.168151 1.238105 2.287206
26 H 5.992596 3.374561 4.339370 2.713692 3.689392
27 O 6.139436 4.281843 5.260734 3.690327 4.653166
28 C 6.901097 4.992480 5.894781 4.485040 5.271322
29 C 7.623505 6.354848 7.271710 5.842851 6.618668
30 C 7.310414 4.747264 5.501144 4.365400 4.942970
31 C 8.612559 7.306225 8.152981 6.856008 7.510885
32 H 7.598845 6.803482 7.770707 6.246331 7.101948
33 C 8.337201 5.961072 6.623133 5.648707 6.084796
34 O 6.925516 3.551401 4.215275 3.241744 3.744632
35 C 8.949927 7.153332 7.885972 6.790006 7.296547
36 H 9.286774 8.338526 9.203779 7.877826 8.548218
37 H 8.862798 6.174595 6.698541 5.954928 6.228065
38 C 7.665723 3.910943 4.269234 3.826931 3.979814
39 C 10.189344 8.470877 9.131919 8.163355 8.575120
40 H 7.576197 4.452690 4.765820 4.632939 4.919473
41 H 7.468471 3.197981 3.368046 3.251715 3.262934
42 H 8.730489 4.759465 5.064375 4.458609 4.338515
43 H 10.951787 9.249293 9.949727 8.821717 9.202361
44 O 10.815004 8.563346 9.097887 8.281945 8.504123
45 C 10.075392 9.094606 9.749962 8.987075 9.546026
46 H 10.846640 8.885904 9.382534 8.747835 9.025407
47 O 9.872239 9.469852 10.201605 9.365052 10.056066
48 O 10.464572 9.405621 9.958990 9.422915 9.918780
16 17 18 19 20
16 H 0.000000
17 C 2.095335 0.000000
18 C 3.094983 1.434155 0.000000
19 C 2.982960 1.370406 2.338211 0.000000
20 C 4.230002 2.327725 1.364318 2.491441 0.000000
21 H 3.319255 2.220214 1.083293 3.355881 2.168181
22 S 4.469602 2.568123 2.574445 1.730660 1.740155
23 H 3.228950 2.205298 3.383502 1.080721 3.546870
24 H 5.202431 3.377576 2.207612 3.542166 1.080800
25 O 3.183473 2.794665 3.519557 3.529687 4.508440
26 H 4.540195 4.029290 4.163290 4.938259 5.117066
27 O 5.512400 4.883590 4.863558 5.734922 5.694088
28 C 6.044768 5.458947 5.124377 6.466947 5.961797
29 C 7.415968 6.685586 6.224395 7.613506 6.889970
30 C 5.552275 5.232524 4.766682 6.427188 5.754348
31 C 8.229264 7.556255 6.906058 8.569021 7.545946
32 H 7.964530 7.113784 6.747437 7.898459 7.307260
33 C 6.599080 6.304698 5.624804 7.531857 6.521788
34 O 4.254580 4.249127 3.992120 5.530439 5.179203
35 C 7.887777 7.405460 6.657349 8.547825 7.393266
36 H 9.289271 8.538808 7.854436 9.496674 8.398049
37 H 6.597457 6.493754 5.756847 7.784945 6.695911
38 C 4.177094 4.574153 4.231473 5.939261 5.474887
39 C 9.088399 8.660501 7.796124 9.829302 8.471983
40 H 5.032701 5.629521 5.327030 6.992886 6.563432
41 H 3.270905 4.069046 3.992314 5.423624 5.319513
42 H 4.528329 4.638918 3.981407 5.983975 5.090521
43 H 9.777959 9.144435 8.194901 10.234404 8.717909
44 O 8.893401 8.584086 7.632991 9.806244 8.322593
45 C 10.018156 9.804719 9.072345 11.009412 9.850987
46 H 9.353518 9.230612 8.356889 10.495404 9.129820
47 O 10.601193 10.322094 9.665464 11.469371 10.419831
48 O 10.276963 10.268718 9.545623 11.536468 10.395445
21 22 23 24 25
21 H 0.000000
22 S 3.625381 0.000000
23 H 4.357084 2.466224 0.000000
24 H 2.651242 2.463107 4.573953 0.000000
25 O 3.692244 4.780353 3.801951 5.385099 0.000000
26 H 3.943908 5.818708 5.423657 5.731779 1.828021
27 O 4.587837 6.450693 6.241919 6.184087 2.736027
28 C 4.585254 7.022397 7.121104 6.273509 3.754719
29 C 5.679828 7.979902 8.288710 7.043395 5.018624
30 C 3.994250 7.020780 7.164036 6.040464 4.002306
31 C 6.205536 8.823941 9.330995 7.550305 6.168234
32 H 6.343623 8.229367 8.499495 7.475303 5.270767
33 C 4.709290 7.963403 8.345365 6.620478 5.371332
34 O 3.247326 6.352632 6.215900 5.651653 3.201306
35 C 5.797709 8.830323 9.371635 7.367720 6.331792
36 H 7.180794 9.658498 10.257629 8.326630 7.127251
37 H 4.743512 8.221226 8.626845 6.763513 5.887671
38 C 3.327916 6.761552 6.655233 5.899905 4.182595
39 C 6.862997 10.012183 10.701180 8.318400 7.788904
40 H 4.410255 7.855767 7.664189 6.953566 4.988341
41 H 3.245107 6.432369 6.045273 5.893437 3.906503
42 H 2.946570 6.554736 6.820436 5.346368 4.773488
43 H 7.314561 10.254575 11.135089 8.454604 8.346194
44 O 6.617335 9.959208 10.724276 8.119955 8.095656
45 C 8.136132 11.341171 11.816103 9.777852 8.631245
46 H 7.320851 10.752413 11.380163 8.981012 8.622995
47 O 8.801367 11.820222 12.227297 10.376668 8.880584
48 O 8.549245 11.931822 12.344341 10.336490 9.220194
26 27 28 29 30
26 H 0.000000
27 O 0.982220 0.000000
28 C 1.961158 1.361464 0.000000
29 C 3.213783 2.374320 1.395683 0.000000
30 C 2.521245 2.432487 1.411537 2.412646 0.000000
31 C 4.386190 3.660383 2.430649 1.396874 2.789371
32 H 3.535781 2.574940 2.134066 1.086338 3.390261
33 C 3.903630 3.693770 2.433987 2.781269 1.394904
34 O 2.287086 2.725261 2.348987 3.630260 1.375831
35 C 4.675017 4.189006 2.828121 2.427875 2.434114
36 H 5.331792 4.525741 3.408765 2.152950 3.874276
37 H 4.633649 4.588003 3.421869 3.863617 2.162197
38 C 3.651357 4.148996 3.661081 4.811977 2.401112
39 C 6.175465 5.709093 4.348275 3.827708 3.824036
40 H 4.289011 4.657514 4.020921 5.026306 2.713486
41 H 3.863445 4.556997 4.364073 5.632263 3.276253
42 H 4.241520 4.678764 4.046888 5.060969 2.736780
43 H 6.703908 6.154639 4.822548 4.069671 4.515197
44 O 6.673416 6.392889 5.059095 4.854107 4.183636
45 C 6.960499 6.439358 5.130356 4.525553 4.693146
46 H 7.196183 6.921836 5.595475 5.399809 4.683203
47 O 7.120880 6.467101 5.243703 4.398358 5.127331
48 O 7.657174 7.253280 5.959998 5.564200 5.286587
31 32 33 34 35
31 C 0.000000
32 H 2.165984 0.000000
33 C 2.407949 3.867499 0.000000
34 O 4.162306 4.481817 2.456116 0.000000
35 C 1.397735 3.416367 1.402505 3.723152 0.000000
36 H 1.084979 2.494712 3.393270 5.246778 2.151028
37 H 3.379680 4.949875 1.082614 2.746935 2.136634
38 C 5.047726 5.757641 2.845707 1.424096 4.247726
39 C 2.542427 4.706626 2.534814 4.990722 1.520378
40 H 5.081531 6.014233 2.817898 2.090326 4.150854
41 H 6.022361 6.497512 3.910583 2.016414 5.307902
42 H 5.120821 6.047480 2.846745 2.090914 4.188482
43 H 2.709944 4.794048 3.338617 5.749600 2.141136
44 O 3.725795 5.829912 2.796770 5.078877 2.441110
45 C 3.276244 5.292462 3.504217 5.823455 2.563318
46 H 4.257060 6.370479 3.302750 5.516447 2.987932
47 O 3.211359 4.950525 4.153333 6.348786 3.034217
48 O 4.393845 6.404540 4.038582 6.225900 3.449187
36 37 38 39 40
36 H 0.000000
37 H 4.275036 0.000000
38 C 6.112487 2.556760 0.000000
39 C 2.742840 2.700439 5.202826 0.000000
40 H 6.099119 2.346305 1.096143 4.927093 0.000000
41 H 7.100084 3.639603 1.089996 6.292485 1.785408
42 H 6.144597 2.353274 1.096440 4.975360 1.785309
43 H 2.553614 3.612743 6.065715 1.101936 5.906317
44 O 4.090217 2.399788 4.910647 1.418505 4.592925
45 C 3.246341 3.629771 6.008080 1.575717 5.487437
46 H 4.569580 2.807679 5.240495 1.857188 4.722833
47 O 2.876249 4.530206 6.755232 2.428374 6.271890
48 O 4.487786 3.835084 6.134910 2.382475 5.449620
41 42 43 44 45
41 H 0.000000
42 H 1.785541 0.000000
43 H 7.150595 5.751415 0.000000
44 O 5.970745 4.476509 2.071879 0.000000
45 C 7.065184 5.980806 2.162244 2.422814 0.000000
46 H 6.274008 4.919578 2.619024 0.990137 2.131108
47 O 7.790166 6.844116 2.672904 3.571094 1.248717
48 O 7.148954 6.089169 3.088256 2.524185 1.268706
46 47 48
46 H 0.000000
47 O 3.376440 0.000000
48 O 1.759194 2.267824 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.75D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.836494 4.450045 0.087483
2 6 0 1.129580 3.195169 -0.448880
3 6 0 2.460020 2.783283 -0.567646
4 6 0 3.496188 3.635805 -0.173933
5 6 0 3.198933 4.895412 0.349659
6 6 0 1.869564 5.302993 0.483855
7 1 0 -0.197974 4.765015 0.186170
8 1 0 0.340914 2.520003 -0.763212
9 1 0 4.526694 3.310330 -0.280300
10 1 0 4.005462 5.555883 0.653385
11 1 0 1.639928 6.282207 0.893053
12 7 0 2.755044 1.516973 -1.172672
13 1 0 3.289965 1.551380 -2.031365
14 6 0 2.819227 0.363649 -0.423258
15 7 0 3.319253 -0.729507 -1.085177
16 1 0 3.671389 -0.629517 -2.027653
17 6 0 3.438344 -2.002075 -0.461702
18 6 0 2.403598 -2.994807 -0.485890
19 6 0 4.575654 -2.431117 0.171117
20 6 0 2.773299 -4.150896 0.137121
21 1 0 1.435690 -2.830512 -0.943804
22 16 0 4.396085 -4.049603 0.757159
23 1 0 5.497067 -1.886432 0.320363
24 1 0 2.201549 -5.057928 0.273225
25 8 0 2.417425 0.302013 0.746212
26 1 0 0.650320 0.380263 1.207599
27 8 0 -0.073607 0.467529 1.865680
28 6 0 -1.274224 0.045700 1.381777
29 6 0 -2.353312 -0.066324 2.259815
30 6 0 -1.476524 -0.272985 0.021647
31 6 0 -3.607253 -0.485654 1.809204
32 1 0 -2.188614 0.177714 3.305497
33 6 0 -2.729327 -0.695335 -0.423171
34 8 0 -0.364682 -0.133138 -0.776577
35 6 0 -3.810691 -0.803506 0.463379
36 1 0 -4.435897 -0.553434 2.506294
37 1 0 -2.893223 -0.960980 -1.459812
38 6 0 -0.497809 -0.413534 -2.166434
39 6 0 -5.177796 -1.231790 -0.045684
40 1 0 -1.249698 0.232127 -2.634745
41 1 0 0.479134 -0.212853 -2.606207
42 1 0 -0.768862 -1.461713 -2.339730
43 1 0 -5.631552 -1.904962 0.699439
44 8 0 -5.103493 -1.882597 -1.303892
45 6 0 -6.157240 -0.006057 -0.191129
46 1 0 -5.658831 -1.261816 -1.839243
47 8 0 -6.456483 0.633642 0.838693
48 8 0 -6.553067 0.182396 -1.381684
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1708223 0.0875416
0.0646425
Leave Link 202 at Thu Oct 20 15:54:13 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2795.7761680333 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3916
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.83D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 292
GePol: Fraction of low-weight points (<1% of avg) = 7.46%
GePol: Cavity surface area = 490.254 Ang**2
GePol: Cavity volume = 542.319 Ang**3
Leave Link 301 at Thu Oct 20 15:54:13 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 517 518 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:54:14 2022, MaxMem= 27487764480 cpu:
6.6 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:54:14 2022, MaxMem= 27487764480 cpu:
2.7 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999957 0.005313 0.000107 0.007566 Ang= 1.06 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84751419246
Leave Link 401 at Thu Oct 20 15:54:18 2022, MaxMem= 27487764480 cpu:
27.6 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 46005168.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3600.
Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2939 2609.
Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3600.
Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2137 400.
E= -1732.78827307973
DIIS: error= 1.83D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.78827307973 IErMin= 1 ErrMin= 1.83D-03
ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 2.83D-03
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.898 Goal= None Shift= 0.000
GapD= 1.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.64D-04 MaxDP=8.34D-03 OVMax= 1.33D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.64D-04 CP: 1.00D+00
E= -1732.79340436344 Delta-E= -0.005131283709 Rises=F Damp=F
DIIS: error= 3.01D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79340436344 IErMin= 2 ErrMin= 3.01D-04
ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-05 BMatP= 2.83D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03
Coeff-Com: -0.586D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.584D-01 0.106D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.24D-05 MaxDP=2.56D-03 DE=-5.13D-03 OVMax= 4.92D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.98D-05 CP: 1.00D+00 1.08D+00
E= -1732.79338331871 Delta-E= 0.000021044729 Rises=F Damp=F
DIIS: error= 6.38D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79340436344 IErMin= 2 ErrMin= 3.01D-04
ErrMax= 6.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 5.42D-05
IDIUse=3 WtCom= 2.84D-01 WtEn= 7.16D-01
Coeff-Com: -0.511D-01 0.686D+00 0.365D+00
Coeff-En: 0.000D+00 0.579D+00 0.421D+00
Coeff: -0.145D-01 0.610D+00 0.405D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.27D-05 MaxDP=2.22D-03 DE= 2.10D-05 OVMax= 4.24D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.09D-05 CP: 1.00D+00 1.09D+00 3.34D-01
E= -1732.79347317976 Delta-E= -0.000089861056 Rises=F Damp=F
DIIS: error= 2.08D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79347317976 IErMin= 4 ErrMin= 2.08D-04
ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 5.42D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03
Coeff-Com: -0.131D-01 0.139D+00 0.246D+00 0.628D+00
Coeff-En: 0.000D+00 0.000D+00 0.912D-01 0.909D+00
Coeff: -0.131D-01 0.139D+00 0.246D+00 0.629D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.93D-06 MaxDP=6.35D-04 DE=-8.99D-05 OVMax= 1.21D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 2.89D-06 CP: 1.00D+00 1.09D+00 4.85D-01 7.77D-01
E= -1732.79348160836 Delta-E= -0.000008428593 Rises=F Damp=F
DIIS: error= 2.92D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79348160836 IErMin= 5 ErrMin= 2.92D-05
ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-07 BMatP= 1.16D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.347D-02 0.245D-01 0.115D+00 0.374D+00 0.490D+00
Coeff: -0.347D-02 0.245D-01 0.115D+00 0.374D+00 0.490D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.61D-06 MaxDP=1.32D-04 DE=-8.43D-06 OVMax= 1.57D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 8.38D-07 CP: 1.00D+00 1.09D+00 4.91D-01 8.27D-01 5.69D-01
E= -1732.79348211942 Delta-E= -0.000000511061 Rises=F Damp=F
DIIS: error= 5.48D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79348211942 IErMin= 6 ErrMin= 5.48D-06
ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 6.85D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.432D-03-0.116D-01 0.128D-01 0.680D-01 0.207D+00 0.724D+00
Coeff: 0.432D-03-0.116D-01 0.128D-01 0.680D-01 0.207D+00 0.724D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.62D-07 MaxDP=2.72D-05 DE=-5.11D-07 OVMax= 4.65D-05
Cycle 7 Pass 1 IDiag 1:
RMSU= 3.12D-07 CP: 1.00D+00 1.09D+00 4.92D-01 8.37D-01 6.38D-01
CP: 7.06D-01
E= -1732.79348213991 Delta-E= -0.000000020495 Rises=F Damp=F
DIIS: error= 3.56D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79348213991 IErMin= 7 ErrMin= 3.56D-06
ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-09 BMatP= 3.09D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.511D-03-0.895D-02-0.736D-03 0.140D-01 0.906D-01 0.445D+00
Coeff-Com: 0.460D+00
Coeff: 0.511D-03-0.895D-02-0.736D-03 0.140D-01 0.906D-01 0.445D+00
Coeff: 0.460D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.89D-07 MaxDP=1.33D-05 DE=-2.05D-08 OVMax= 2.62D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.01D-07 CP: 1.00D+00 1.09D+00 4.93D-01 8.38D-01 6.41D-01
CP: 7.88D-01 5.45D-01
E= -1732.79348214687 Delta-E= -0.000000006959 Rises=F Damp=F
DIIS: error= 5.80D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79348214687 IErMin= 8 ErrMin= 5.80D-07
ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 7.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.188D-03-0.292D-02-0.158D-02-0.164D-03 0.219D-01 0.136D+00
Coeff-Com: 0.213D+00 0.633D+00
Coeff: 0.188D-03-0.292D-02-0.158D-02-0.164D-03 0.219D-01 0.136D+00
Coeff: 0.213D+00 0.633D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.35D-08 MaxDP=2.41D-06 DE=-6.96D-09 OVMax= 5.48D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 3.27D-08 CP: 1.00D+00 1.09D+00 4.92D-01 8.39D-01 6.43D-01
CP: 7.95D-01 6.03D-01 8.07D-01
E= -1732.79348214707 Delta-E= -0.000000000201 Rises=F Damp=F
DIIS: error= 2.05D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79348214707 IErMin= 9 ErrMin= 2.05D-07
ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 2.98D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.171D-04-0.102D-03-0.652D-03-0.208D-02-0.231D-02 0.387D-02
Coeff-Com: 0.367D-01 0.298D+00 0.667D+00
Coeff: 0.171D-04-0.102D-03-0.652D-03-0.208D-02-0.231D-02 0.387D-02
Coeff: 0.367D-01 0.298D+00 0.667D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.47D-08 MaxDP=7.85D-07 DE=-2.01D-10 OVMax= 1.90D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 9.70D-09 CP: 1.00D+00 1.09D+00 4.93D-01 8.39D-01 6.43D-01
CP: 7.97D-01 6.10D-01 8.76D-01 7.59D-01
E= -1732.79348214712 Delta-E= -0.000000000042 Rises=F Damp=F
DIIS: error= 6.18D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79348214712 IErMin=10 ErrMin= 6.18D-08
ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 3.61D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.459D-05 0.165D-03-0.247D-03-0.115D-02-0.290D-02-0.807D-02
Coeff-Com: 0.398D-02 0.115D+00 0.367D+00 0.527D+00
Coeff: -0.459D-05 0.165D-03-0.247D-03-0.115D-02-0.290D-02-0.807D-02
Coeff: 0.398D-02 0.115D+00 0.367D+00 0.527D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.34D-09 MaxDP=3.25D-07 DE=-4.18D-11 OVMax= 5.40D-07
Error on total polarization charges = 0.01270
SCF Done: E(RB3LYP) = -1732.79348215 A.U. after 10 cycles
NFock= 10 Conv=0.53D-08 -V/T= 2.0079
KE= 1.719267620387D+03 PE=-9.675208297520D+03 EE= 3.427371026953D+03
Leave Link 502 at Thu Oct 20 15:55:56 2022, MaxMem= 27487764480 cpu:
759.1 elap: 98.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 278
Leave Link 701 at Thu Oct 20 15:56:00 2022, MaxMem= 27487764480 cpu:
27.9 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:56:00 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:56:28 2022, MaxMem= 27487764480 cpu:
221.3 elap: 27.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.27321529D+01 2.68639540D-02-2.62095873D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000004785 0.000028305 0.000075302
2 6 -0.001055390 0.001832025 0.001406627
3 6 0.001270832 -0.001846683 -0.002957744
4 6 0.000018012 0.000027185 0.000002790
5 6 0.000001291 -0.000005734 0.000012124
6 6 0.000013221 0.000017565 -0.000009149
7 1 0.000014615 -0.000016916 -0.000030354
8 1 -0.000092065 0.000018713 0.000051910
9 1 -0.000004102 -0.000007906 -0.000006517
10 1 -0.000004368 -0.000001954 0.000008900
11 1 -0.000002910 -0.000006589 0.000008185
12 7 -0.000687251 -0.001725397 0.003290535
13 1 -0.000104589 0.000132154 0.000191186
14 6 0.000251557 0.002367974 -0.003636044
15 7 0.000626986 -0.000505413 0.001910982
16 1 0.000174595 0.000055330 0.000002547
17 6 -0.000899086 -0.001118662 -0.001142578
18 6 0.000485896 0.000826138 0.000495030
19 6 -0.000033450 0.000031779 0.000079514
20 6 -0.000064231 0.000020332 0.000067534
21 1 -0.000028696 0.000049714 0.000072325
22 16 0.000022980 -0.000001766 -0.000040973
23 1 0.000014890 -0.000022576 -0.000036499
24 1 0.000012414 -0.000001343 -0.000025575
25 8 -0.000195421 -0.000115338 0.000359127
26 1 0.000116760 0.000271880 0.000006138
27 8 -0.000008198 -0.000132496 -0.000042405
28 6 0.000064642 -0.000013824 -0.000142937
29 6 0.000053708 -0.000029941 0.000061522
30 6 -0.000319237 0.000091819 -0.000053690
31 6 0.000086175 -0.000255282 -0.000070865
32 1 -0.000003350 -0.000020151 0.000005383
33 6 0.000270018 -0.000110724 -0.000002018
34 8 0.000292823 0.000003406 0.000054587
35 6 -0.000133982 0.000213849 0.000225776
36 1 -0.000039010 0.000158241 0.000156821
37 1 -0.000071340 -0.000008932 -0.000013802
38 6 -0.000110032 -0.000095731 -0.000230900
39 6 -0.000281205 -0.000047070 -0.000160119
40 1 0.000036585 -0.000021045 0.000032755
41 1 0.000026297 0.000057814 0.000064364
42 1 0.000040972 0.000072922 -0.000009331
43 1 -0.000003899 -0.000126800 0.000049186
44 8 0.000147861 0.000114120 0.000013458
45 6 0.000308734 0.000174298 0.000112780
46 1 0.000004987 -0.000056206 -0.000056586
47 8 -0.000137626 -0.000311775 -0.000283255
48 8 -0.000072627 0.000040691 0.000133952
-------------------------------------------------------------------
Cartesian Forces: Max 0.003636044 RMS 0.000665867
Leave Link 716 at Thu Oct 20 15:56:28 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:56:28 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.445430 1.426619 -0.511217
2 6 0 3.172440 0.977057 -0.865918
3 6 0 2.558111 -0.031623 -0.118307
4 6 0 3.227397 -0.607574 0.966098
5 6 0 4.506188 -0.164488 1.308766
6 6 0 5.115552 0.854791 0.573174
7 1 0 4.917558 2.215889 -1.088489
8 1 0 2.637432 1.407917 -1.705420
9 1 0 2.745715 -1.397879 1.534176
10 1 0 5.023865 -0.614510 2.150476
11 1 0 6.109301 1.199833 0.842331
12 7 0 1.274857 -0.527614 -0.523164
13 1 0 1.241629 -1.510589 -0.763039
14 6 0 0.112776 0.055507 -0.066527
15 7 0 -1.031243 -0.653490 -0.332205
16 1 0 -0.968201 -1.567920 -0.758892
17 6 0 -2.316598 -0.190238 0.062983
18 6 0 -3.147872 0.637248 -0.762092
19 6 0 -2.915422 -0.538720 1.245421
20 6 0 -4.354197 0.907344 -0.184831
21 1 0 -2.838967 1.007850 -1.731971
22 16 0 -4.498828 0.147706 1.374012
23 1 0 -2.512661 -1.155726 2.036022
24 1 0 -5.170356 1.501225 -0.571247
25 8 0 0.093633 1.155014 0.501598
26 1 0 0.525685 2.717192 -0.341166
27 8 0 0.757788 3.671839 -0.347428
28 6 0 0.497950 4.266836 -1.544284
29 6 0 0.565792 5.657847 -1.634780
30 6 0 0.173815 3.531384 -2.704872
31 6 0 0.315914 6.313542 -2.842706
32 1 0 0.811727 6.217014 -0.736474
33 6 0 -0.078676 4.190308 -3.907898
34 8 0 0.135112 2.167079 -2.532792
35 6 0 -0.009201 5.588564 -3.992656
36 1 0 0.385000 7.395320 -2.893395
37 1 0 -0.347171 3.639603 -4.800503
38 6 0 -0.155521 1.356386 -3.666812
39 6 0 -0.254599 6.286650 -5.320592
40 1 0 0.581739 1.504200 -4.464431
41 1 0 -0.109866 0.325481 -3.315774
42 1 0 -1.156675 1.564900 -4.062472
43 1 0 -0.831830 7.205726 -5.128813
44 8 0 -0.948376 5.461458 -6.241990
45 6 0 1.092562 6.743622 -5.998394
46 1 0 -0.271952 5.422875 -6.964382
47 8 0 1.802070 7.574812 -5.395469
48 8 0 1.295625 6.202032 -7.127451
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395859 0.000000
3 C 2.417192 1.397768 0.000000
4 C 2.793565 2.422882 1.398427 0.000000
5 C 2.418191 2.794863 2.418510 1.396085 0.000000
6 C 1.397124 2.421078 2.793632 2.420337 1.396907
7 H 1.085862 2.151669 3.399934 3.879422 3.403271
8 H 2.166870 1.084729 2.144177 3.398127 3.879436
9 H 3.879491 3.403361 2.152336 1.085962 2.161326
10 H 3.403734 3.880656 3.401040 2.151766 1.085811
11 H 2.156847 3.404834 3.879466 3.404029 2.156132
12 N 3.724473 2.445882 1.434106 2.456971 3.732202
13 H 4.353727 3.150714 2.082341 2.783635 4.094106
14 C 4.566135 3.293907 2.447435 3.347664 4.608894
15 N 5.861129 4.540317 3.649100 4.452382 5.796123
16 H 6.191607 4.861406 3.899415 4.636906 6.017787
17 C 6.976313 5.688143 4.880657 5.632554 6.935636
18 C 7.638342 6.330292 5.781011 6.721627 7.969684
19 C 7.818598 6.619471 5.663609 6.149551 7.431309
20 C 8.820976 7.557712 6.976109 7.816661 9.049093
21 H 7.397840 6.073550 5.728251 6.833003 8.035655
22 S 9.229813 8.034517 7.215232 7.773763 9.010662
23 H 7.846780 6.729814 5.622942 5.864595 7.125707
24 H 9.616263 8.364439 7.892020 8.793902 9.997227
25 O 4.476349 3.373548 2.804647 3.625321 4.675815
26 H 4.130241 3.210724 3.425844 4.479091 5.183701
27 O 4.320479 3.655301 4.124232 5.112503 5.613456
28 C 4.971585 4.293684 4.975381 6.124685 6.621366
29 C 5.849553 5.412537 6.216035 7.287263 7.621730
30 C 5.242982 4.347194 5.007016 6.319126 6.966937
31 C 6.809608 6.367535 7.260228 8.419357 8.761164
32 H 6.016846 5.748641 6.517473 7.437017 7.652165
33 C 6.296265 5.490754 6.256065 7.596422 8.197488
34 O 4.818079 3.663329 4.066319 5.431680 6.268977
35 C 7.020395 6.416021 7.293022 8.570702 9.032797
36 H 7.601793 7.285231 8.220888 9.328517 9.580869
37 H 6.801786 5.912510 6.621293 8.004357 8.680401
38 C 5.579558 4.366260 4.677848 6.063425 6.985769
39 C 8.297003 7.731785 8.654229 9.958769 10.403397
40 H 5.528293 4.465301 5.015336 6.399199 7.177439
41 H 5.461572 4.147274 4.179644 5.508389 6.552434
42 H 6.634313 5.413387 5.648447 7.016142 7.994310
43 H 9.086789 8.544166 9.432714 10.708544 11.147058
44 O 8.843915 8.123616 8.942533 10.306637 10.881979
45 C 8.343942 7.995091 9.089951 10.348998 10.619295
46 H 8.936839 8.295807 9.199432 10.559559 11.067711
47 O 8.285140 8.119429 9.288589 10.461956 10.590363
48 O 8.746450 8.368369 9.464694 10.752117 11.045816
6 7 8 9 10
6 C 0.000000
7 H 2.157062 0.000000
8 H 3.411601 2.496477 0.000000
9 H 3.407958 4.965340 4.287097 0.000000
10 H 2.157575 4.302715 4.965200 2.486657 0.000000
11 H 1.085834 2.486099 4.311404 4.305865 2.486213
12 N 4.226576 4.595179 2.645868 2.674590 4.605536
13 H 4.731571 5.244522 3.369573 2.748122 4.857657
14 C 5.106451 5.366338 3.299829 3.406897 5.429809
15 N 6.393568 6.647821 4.426544 4.278189 6.544429
16 H 6.682513 7.004856 4.769917 4.368094 6.728913
17 C 7.522581 7.710275 5.497614 5.408309 7.643299
18 C 8.373436 8.224950 5.912152 6.644467 8.765114
19 C 8.178651 8.624997 6.582632 5.733236 7.991066
20 C 9.500184 9.407142 7.172562 7.660143 9.783545
21 H 8.283205 7.876363 5.491057 6.902457 8.917935
22 S 9.673553 9.950358 7.873833 7.409311 9.584652
23 H 8.023200 8.737191 6.862515 5.287816 7.556801
24 H 10.369546 10.126415 7.890286 8.689176 10.761331
25 O 5.031395 5.188842 3.377248 3.823221 5.491558
26 H 5.037007 4.483117 2.834584 5.037782 6.127164
27 O 5.270045 4.469076 3.240764 5.761451 6.543067
28 C 6.119471 4.893573 3.574460 6.827763 7.613323
29 C 6.974577 5.575246 4.728487 8.036020 8.575840
30 C 6.506190 5.181344 3.402562 6.991554 8.017844
31 C 8.031360 6.406494 5.545090 9.193859 9.751645
32 H 6.999396 5.743759 5.234451 8.178188 8.529145
33 C 7.627955 6.067104 4.468764 8.295854 9.264238
34 O 6.014475 4.996016 2.742713 6.005364 7.319162
35 C 8.337776 6.639433 5.451048 9.324474 10.077100
36 H 8.784859 7.115355 6.506438 10.124066 10.541209
37 H 8.153093 6.597225 4.844359 8.664313 9.760205
38 C 6.783310 5.755226 3.413254 6.561511 8.034383
39 C 9.647803 7.825151 6.725723 10.725750 11.458842
40 H 6.808426 5.541012 3.441989 7.006293 8.244902
41 H 6.535219 5.814588 3.363414 5.886113 7.557689
42 H 7.831622 6.794459 4.469406 7.438358 9.030483
43 H 10.402807 8.618477 7.574298 11.454967 12.183321
44 O 10.219544 8.455854 7.061847 11.007524 11.959036
45 C 9.697851 7.696631 7.020399 11.214124 11.661961
46 H 10.329925 8.470059 7.227800 11.307276 12.148100
47 O 9.579278 7.548139 7.234977 11.376275 11.592508
48 O 10.123461 8.091773 7.360870 11.614009 12.101444
11 12 13 14 15
11 H 0.000000
12 N 5.312297 0.000000
13 H 5.798088 1.012366 0.000000
14 C 6.172019 1.378035 2.052340 0.000000
15 N 7.470054 2.317413 2.467019 1.371875 0.000000
16 H 7.766299 2.483770 2.210578 2.069636 1.011048
17 C 8.575281 3.654577 3.884150 2.445203 1.422292
18 C 9.412009 4.579794 4.886811 3.384384 2.516133
19 C 9.199493 4.548236 4.717999 3.353251 2.460124
20 C 10.517861 5.818919 6.123235 4.549008 3.674228
21 H 9.313183 4.554383 4.892099 3.520432 2.826174
22 S 10.673428 6.114799 6.345848 4.832240 3.946801
23 H 9.017305 4.614027 4.696314 3.575013 2.838194
24 H 11.371882 6.757164 7.086704 5.500575 4.672494
25 O 6.025477 2.297099 3.165856 1.237759 2.287195
26 H 5.905913 3.335138 4.308676 2.707487 3.712897
27 O 6.013737 4.234813 5.221532 3.684128 4.680740
28 C 6.825664 4.963166 5.877248 4.479666 5.293125
29 C 7.532626 6.324428 7.252804 5.835311 6.639292
30 C 7.297176 4.737890 5.507489 4.364208 4.959322
31 C 8.561124 7.287061 8.148558 6.849192 7.527083
32 H 7.465188 6.763875 7.739598 6.237109 7.124872
33 C 8.354560 5.962153 6.643311 5.647067 6.095518
34 O 6.929498 3.549506 4.228670 3.246798 3.762788
35 C 8.948415 7.147993 7.898922 6.785579 7.307989
36 H 9.225363 8.317615 9.197144 7.870079 8.564390
37 H 8.915160 6.188077 6.734232 5.955487 6.234123
38 C 7.720419 3.934204 4.313175 3.837489 3.990751
39 C 10.215505 8.472823 9.154612 8.158879 8.582116
40 H 7.668657 4.488014 4.819203 4.654052 4.932812
41 H 7.532089 3.231702 3.422594 3.268037 3.272461
42 H 8.774097 4.776783 5.108498 4.456158 4.341875
43 H 10.950096 9.244170 9.966613 8.811620 9.209478
44 O 10.870136 8.574189 9.133700 8.275669 8.504412
45 C 10.133943 9.103969 9.775642 8.993215 9.556857
46 H 10.931571 8.904506 9.424464 8.748546 9.026877
47 O 9.904683 9.469245 10.213619 9.369700 10.068230
48 O 10.569337 9.428954 9.999659 9.435865 9.929142
16 17 18 19 20
16 H 0.000000
17 C 2.095629 0.000000
18 C 3.100603 1.434049 0.000000
19 C 2.977951 1.370471 2.338171 0.000000
20 C 4.233373 2.327641 1.364332 2.491345 0.000000
21 H 3.328849 2.220393 1.083252 3.355978 2.167871
22 S 4.467435 2.568099 2.574427 1.730575 1.740104
23 H 3.219752 2.205333 3.383444 1.080723 3.546788
24 H 5.207012 3.377460 2.207560 3.542088 1.080799
25 O 3.182876 2.794870 3.517435 3.532197 4.507296
26 H 4.557233 4.085959 4.242448 4.995943 5.207038
27 O 5.532035 4.953375 4.963352 5.810201 5.813885
28 C 6.067191 5.510943 5.203629 6.521267 6.056206
29 C 7.438550 6.737260 6.305498 7.668889 6.991132
30 C 5.576194 5.264375 4.814979 6.458633 5.808535
31 C 8.252798 7.594228 6.967574 8.608589 7.622415
32 H 7.985853 7.174847 6.841993 7.966147 7.428572
33 C 6.623042 6.321818 5.651575 7.547684 6.551272
34 O 4.279514 4.278536 4.031594 5.558957 5.220513
35 C 7.911522 7.427438 6.693529 8.568966 7.435882
36 H 9.312729 8.577849 7.918029 9.537902 8.478805
37 H 6.621072 6.496139 5.759065 7.785082 6.695217
38 C 4.203334 4.579702 4.231870 5.944621 5.473089
39 C 9.111125 8.670917 7.814518 9.837590 8.492330
40 H 5.056803 5.636396 5.326248 7.000434 6.560082
41 H 3.295353 4.068369 3.980951 5.424250 5.306196
42 H 4.556723 4.630908 3.964582 5.974290 5.068789
43 H 9.802636 9.157487 8.220536 10.244446 8.747551
44 O 8.914983 8.577085 7.624964 9.794526 8.308354
45 C 10.038967 9.820442 9.093292 11.025847 9.875568
46 H 9.373585 9.223420 8.345151 10.484723 9.111370
47 O 10.618936 10.346696 9.700510 11.497198 10.464487
48 O 10.298331 10.276751 9.551403 11.544507 10.399721
21 22 23 24 25
21 H 0.000000
22 S 3.625206 0.000000
23 H 4.357214 2.466182 0.000000
24 H 2.650675 2.463128 4.573903 0.000000
25 O 3.689258 4.781890 3.806146 5.383348 0.000000
26 H 4.022073 5.898291 5.466450 5.828928 1.826833
27 O 4.685129 6.558573 6.299369 6.317005 2.737946
28 C 4.668107 7.102920 7.161463 6.381622 3.746003
29 C 5.764052 8.066280 8.329253 7.163240 5.006251
30 C 4.048655 7.065420 7.187644 6.101972 3.991868
31 C 6.271951 8.887068 9.359102 7.643106 6.151763
32 H 6.438476 8.336225 8.549596 7.619139 5.260449
33 C 4.741509 7.986173 8.356707 6.655044 5.355964
34 O 3.290938 6.388614 6.239055 5.695526 3.198987
35 C 5.839624 8.863454 9.386039 7.419562 6.313894
36 H 7.248630 9.725762 10.286690 8.425836 7.110013
37 H 4.748796 8.219139 8.626854 6.761833 5.871947
38 C 3.326555 6.762775 6.662517 5.895088 4.180702
39 C 6.886427 10.025858 10.705493 8.343934 7.768709
40 H 4.406124 7.857459 7.675052 6.945753 5.002162
41 H 3.228320 6.425627 6.050547 5.875658 3.911760
42 H 2.927737 6.537108 6.814113 5.319994 4.749948
43 H 7.347163 10.273717 11.138849 8.493265 8.316797
44 O 6.614321 9.942091 10.712591 8.103450 8.068905
45 C 8.158331 11.363192 11.830012 9.806161 8.630197
46 H 7.311644 10.734184 11.371282 8.958006 8.607505
47 O 8.836596 11.861243 12.250154 10.429587 8.883015
48 O 8.554857 11.937564 12.353498 10.338777 9.226027
26 27 28 29 30
26 H 0.000000
27 O 0.982477 0.000000
28 C 1.962054 1.361617 0.000000
29 C 3.212864 2.374525 1.395602 0.000000
30 C 2.524644 2.432755 1.411708 2.412590 0.000000
31 C 4.385822 3.660637 2.430647 1.396947 2.789192
32 H 3.533673 2.575303 2.134059 1.086327 3.390300
33 C 3.906008 3.693972 2.434138 2.781380 1.394706
34 O 2.293119 2.725407 2.348995 3.630065 1.375659
35 C 4.675923 4.189248 2.828196 2.427961 2.433901
36 H 5.330905 4.526062 3.408852 2.153047 3.874293
37 H 4.636637 4.588229 3.422077 3.863756 2.162130
38 C 3.657288 4.148947 3.660993 4.811654 2.400917
39 C 6.176128 5.709162 4.348159 3.828008 3.823221
40 H 4.298349 4.656111 4.020751 5.025929 2.715129
41 H 3.869431 4.556535 4.363702 5.631730 3.275895
42 H 4.243375 4.680375 4.047161 5.060909 2.735021
43 H 6.701593 6.154420 4.822265 4.069096 4.515263
44 O 6.672599 6.392151 5.058402 4.853623 4.182787
45 C 6.966901 6.440602 5.130998 4.527419 4.691467
46 H 7.198884 6.921747 5.595234 5.400156 4.681866
47 O 7.125419 6.465790 5.241666 4.398400 5.122484
48 O 7.667501 7.256712 5.962636 5.567605 5.286779
31 32 33 34 35
31 C 0.000000
32 H 2.165955 0.000000
33 C 2.407998 3.867594 0.000000
34 O 4.161957 4.481801 2.455622 0.000000
35 C 1.397740 3.416371 1.402544 3.722713 0.000000
36 H 1.085167 2.494556 3.393569 5.246616 2.151310
37 H 3.379733 4.949992 1.082639 2.746532 2.136653
38 C 5.047256 5.757443 2.845196 1.423971 4.247224
39 C 2.542858 4.707020 2.534029 4.989446 1.520184
40 H 5.082364 6.013416 2.821534 2.090482 4.153771
41 H 6.021790 6.497098 3.910047 2.016075 5.307386
42 H 5.119175 6.048061 2.842314 2.090755 4.184668
43 H 2.709168 4.792856 3.339254 5.749980 2.140744
44 O 3.725534 5.829197 2.796460 5.077897 2.440842
45 C 3.278188 5.295657 3.501626 5.819953 2.563402
46 H 4.257591 6.371174 3.301314 5.514064 2.987917
47 O 3.211862 4.952840 4.147883 6.341707 3.032123
48 O 4.396738 6.409288 4.037482 6.224029 3.450487
36 37 38 39 40
36 H 0.000000
37 H 4.275341 0.000000
38 C 6.112206 2.556377 0.000000
39 C 2.743998 2.699244 5.201183 0.000000
40 H 6.100177 2.352820 1.096175 4.929939 0.000000
41 H 7.099713 3.639250 1.089989 6.290928 1.785248
42 H 6.143070 2.346142 1.096510 4.969057 1.785312
43 H 2.552198 3.613850 6.067093 1.102123 5.911597
44 O 4.090331 2.399685 4.910375 1.418182 4.600093
45 C 3.250596 3.625287 6.001358 1.575780 5.483204
46 H 4.571112 2.805012 5.236780 1.857001 4.725945
47 O 2.881090 4.523172 6.744571 2.427932 6.261658
48 O 4.492261 3.831385 6.128796 2.382246 5.447103
41 42 43 44 45
41 H 0.000000
42 H 1.785924 0.000000
43 H 7.151651 5.749916 0.000000
44 O 5.970268 4.469548 2.072491 0.000000
45 C 7.059378 5.968755 2.161711 2.422542 0.000000
46 H 6.270729 4.907932 2.619415 0.990397 2.130587
47 O 7.780323 6.830088 2.672967 3.570408 1.248117
48 O 7.144098 6.075432 3.086749 2.523496 1.268591
46 47 48
46 H 0.000000
47 O 3.375483 0.000000
48 O 1.758117 2.267327 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.21D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.863645 4.441918 0.075163
2 6 0 1.142818 3.183235 -0.459814
3 6 0 2.469142 2.761409 -0.588980
4 6 0 3.514815 3.608178 -0.207997
5 6 0 3.231350 4.871746 0.313634
6 6 0 1.906197 5.289125 0.458934
7 1 0 -0.167683 4.764452 0.182072
8 1 0 0.346724 2.512436 -0.764610
9 1 0 4.542148 3.275187 -0.322087
10 1 0 4.045423 5.527485 0.607364
11 1 0 1.687327 6.271323 0.866879
12 7 0 2.749708 1.490870 -1.192032
13 1 0 3.304728 1.521306 -2.038147
14 6 0 2.810852 0.343039 -0.431950
15 7 0 3.318227 -0.753053 -1.082483
16 1 0 3.683305 -0.656541 -2.020364
17 6 0 3.443412 -2.018885 -0.446156
18 6 0 2.414769 -3.017953 -0.462067
19 6 0 4.582271 -2.434742 0.192791
20 6 0 2.790380 -4.165504 0.173107
21 1 0 1.446855 -2.864932 -0.923761
22 16 0 4.411531 -4.048344 0.794479
23 1 0 5.500184 -1.883068 0.337896
24 1 0 2.223847 -5.074584 0.317123
25 8 0 2.400392 0.289651 0.734550
26 1 0 0.636958 0.467851 1.177118
27 8 0 -0.093345 0.606801 1.819465
28 6 0 -1.290446 0.149240 1.359478
29 6 0 -2.368452 0.074689 2.242682
30 6 0 -1.490420 -0.242522 0.018041
31 6 0 -3.618446 -0.380071 1.815867
32 1 0 -2.205627 0.373972 3.274197
33 6 0 -2.739057 -0.699573 -0.402927
34 8 0 -0.381228 -0.131805 -0.788106
35 6 0 -3.818690 -0.772496 0.489375
36 1 0 -4.446017 -0.419531 2.516692
37 1 0 -2.900756 -1.021254 -1.423947
38 6 0 -0.513924 -0.480177 -2.162413
39 6 0 -5.180837 -1.241340 0.003886
40 1 0 -1.269413 0.137920 -2.661202
41 1 0 0.461668 -0.295743 -2.612169
42 1 0 -0.779764 -1.536996 -2.284055
43 1 0 -5.629639 -1.874847 0.786141
44 8 0 -5.098913 -1.960988 -1.215390
45 6 0 -6.171695 -0.035072 -0.211054
46 1 0 -5.659640 -1.376396 -1.785236
47 8 0 -6.474743 0.660999 0.779625
48 8 0 -6.570511 0.079752 -1.409839
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1711999 0.0872267
0.0644211
Leave Link 202 at Thu Oct 20 15:56:28 2022, MaxMem= 27487764480 cpu:
0.1 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2795.1905618825 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3886
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.14D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 274
GePol: Fraction of low-weight points (<1% of avg) = 7.05%
GePol: Cavity surface area = 490.676 Ang**2
GePol: Cavity volume = 542.752 Ang**3
Leave Link 301 at Thu Oct 20 15:56:29 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.72D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:56:30 2022, MaxMem= 27487764480 cpu:
7.3 elap: 1.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:56:30 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999972 0.007433 0.000037 0.000561 Ang= 0.85 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84744711077
Leave Link 401 at Thu Oct 20 15:56:34 2022, MaxMem= 27487764480 cpu:
27.5 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45302988.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 730.
Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1947 1015.
Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 730.
Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2899 1392.
E= -1732.78610345175
DIIS: error= 2.11D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.78610345175 IErMin= 1 ErrMin= 2.11D-03
ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-03 BMatP= 3.98D-03
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
GapD= 1.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.94D-04 MaxDP=1.02D-02 OVMax= 1.62D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.94D-04 CP: 1.00D+00
E= -1732.79342159608 Delta-E= -0.007318144330 Rises=F Damp=F
DIIS: error= 3.36D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79342159608 IErMin= 2 ErrMin= 3.36D-04
ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 3.98D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03
Coeff-Com: -0.589D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.587D-01 0.106D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.84D-05 MaxDP=3.03D-03 DE=-7.32D-03 OVMax= 5.90D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 3.53D-05 CP: 1.00D+00 1.08D+00
E= -1732.79339728842 Delta-E= 0.000024307656 Rises=F Damp=F
DIIS: error= 6.50D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79342159608 IErMin= 2 ErrMin= 3.36D-04
ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 7.79D-05
IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01
Coeff-Com: -0.514D-01 0.683D+00 0.368D+00
Coeff-En: 0.000D+00 0.566D+00 0.434D+00
Coeff: -0.145D-01 0.599D+00 0.416D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.74D-05 MaxDP=2.72D-03 DE= 2.43D-05 OVMax= 5.10D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.33D-05 CP: 1.00D+00 1.09D+00 3.22D-01
E= -1732.79352036937 Delta-E= -0.000123080947 Rises=F Damp=F
DIIS: error= 2.46D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79352036937 IErMin= 4 ErrMin= 2.46D-04
ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 7.79D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03
Coeff-Com: -0.134D-01 0.141D+00 0.260D+00 0.612D+00
Coeff-En: 0.000D+00 0.000D+00 0.117D+00 0.883D+00
Coeff: -0.133D-01 0.140D+00 0.260D+00 0.613D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=7.62D-06 MaxDP=8.14D-04 DE=-1.23D-04 OVMax= 1.58D-03

Cycle 5 Pass 1 IDiag 1:

RMSU= 3.53D-06 CP: 1.00D+00 1.09D+00 4.88D-01 7.54D-01
E= -1732.79353462267 Delta-E= -0.000014253301 Rises=F Damp=F
DIIS: error= 3.78D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79353462267 IErMin= 5 ErrMin= 3.78D-05
ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.96D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.347D-02 0.237D-01 0.123D+00 0.367D+00 0.490D+00
Coeff: -0.347D-02 0.237D-01 0.123D+00 0.367D+00 0.490D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.96D-06 MaxDP=1.57D-04 DE=-1.43D-05 OVMax= 1.96D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.01D-06 CP: 1.00D+00 1.09D+00 4.93D-01 8.04D-01 5.70D-01
E= -1732.79353540692 Delta-E= -0.000000784255 Rises=F Damp=F
DIIS: error= 7.43D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79353540692 IErMin= 6 ErrMin= 7.43D-06
ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 1.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.449D-03-0.119D-01 0.136D-01 0.655D-01 0.202D+00 0.730D+00
Coeff: 0.449D-03-0.119D-01 0.136D-01 0.655D-01 0.202D+00 0.730D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.46D-07 MaxDP=3.51D-05 DE=-7.84D-07 OVMax= 5.34D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 3.67D-07 CP: 1.00D+00 1.10D+00 4.94D-01 8.15D-01 6.34D-01
CP: 7.06D-01
E= -1732.79353543590 Delta-E= -0.000000028977 Rises=F Damp=F
DIIS: error= 3.68D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79353543590 IErMin= 7 ErrMin= 3.68D-06
ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 4.41D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.507D-03-0.894D-02-0.373D-03 0.143D-01 0.888D-01 0.444D+00
Coeff-Com: 0.461D+00
Coeff: 0.507D-03-0.894D-02-0.373D-03 0.143D-01 0.888D-01 0.444D+00
Coeff: 0.461D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.26D-07 MaxDP=1.57D-05 DE=-2.90D-08 OVMax= 3.13D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.19D-07 CP: 1.00D+00 1.10D+00 4.95D-01 8.16D-01 6.38D-01
CP: 7.86D-01 5.32D-01
E= -1732.79353544548 Delta-E= -0.000000009586 Rises=F Damp=F
DIIS: error= 6.72D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79353544548 IErMin= 8 ErrMin= 6.72D-07
ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 1.09D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-03-0.300D-02-0.149D-02 0.467D-03 0.229D-01 0.142D+00
Coeff-Com: 0.220D+00 0.619D+00
Coeff: 0.191D-03-0.300D-02-0.149D-02 0.467D-03 0.229D-01 0.142D+00
Coeff: 0.220D+00 0.619D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.39D-08 MaxDP=2.83D-06 DE=-9.59D-09 OVMax= 7.92D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 4.04D-08 CP: 1.00D+00 1.10D+00 4.95D-01 8.16D-01 6.40D-01
CP: 7.92D-01 5.90D-01 7.80D-01
E= -1732.79353544587 Delta-E= -0.000000000381 Rises=F Damp=F
DIIS: error= 2.44D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79353544587 IErMin= 9 ErrMin= 2.44D-07
ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 4.53D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.167D-04-0.100D-03-0.666D-03-0.193D-02-0.211D-02 0.394D-02
Coeff-Com: 0.382D-01 0.298D+00 0.665D+00
Coeff: 0.167D-04-0.100D-03-0.666D-03-0.193D-02-0.211D-02 0.394D-02
Coeff: 0.382D-01 0.298D+00 0.665D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.78D-08 MaxDP=8.92D-07 DE=-3.81D-10 OVMax= 2.18D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 1.08D-08 CP: 1.00D+00 1.10D+00 4.95D-01 8.16D-01 6.40D-01
CP: 7.94D-01 5.96D-01 8.56D-01 7.48D-01
E= -1732.79353544590 Delta-E= -0.000000000037 Rises=F Damp=F
DIIS: error= 5.54D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79353544590 IErMin=10 ErrMin= 5.54D-08
ErrMax= 5.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 5.49D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.375D-05 0.150D-03-0.266D-03-0.108D-02-0.266D-02-0.738D-02
Coeff-Com: 0.535D-02 0.117D+00 0.355D+00 0.534D+00
Coeff: -0.375D-05 0.150D-03-0.266D-03-0.108D-02-0.266D-02-0.738D-02
Coeff: 0.535D-02 0.117D+00 0.355D+00 0.534D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.87D-09 MaxDP=3.96D-07 DE=-3.68D-11 OVMax= 5.35D-07

Error on total polarization charges = 0.01274

SCF Done: E(RB3LYP) = -1732.79353545 A.U. after 10 cycles
NFock= 10 Conv=0.59D-08 -V/T= 2.0079
KE= 1.719272332011D+03 PE=-9.674048046593D+03 EE= 3.426791617254D+03
Leave Link 502 at Thu Oct 20 15:58:09 2022, MaxMem= 27487764480 cpu:
758.1 elap: 95.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 282
Leave Link 701 at Thu Oct 20 15:58:13 2022, MaxMem= 27487764480 cpu:
27.4 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 15:58:13 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 15:58:41 2022, MaxMem= 27487764480 cpu:
223.9 elap: 28.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28069678D+01-1.98209822D-02-2.53504018D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000004279 0.000010061 0.000062773
2 6 -0.001144436 0.001861159 0.001447219
3 6 0.001728994 -0.001860114 -0.003127755
4 6 0.000012119 0.000018423 0.000028029
5 6 -0.000006527 -0.000016995 0.000002262
6 6 -0.000013299 0.000029169 -0.000036094
7 1 0.000018724 -0.000014603 -0.000018753
8 1 -0.000012144 -0.000031231 0.000042069
9 1 0.000000778 -0.000017813 -0.000022118
10 1 -0.000000390 0.000006377 0.000004729
11 1 -0.000003828 -0.000001601 -0.000008627
12 7 -0.000580102 -0.001564340 0.003680413
13 1 -0.000209891 0.000139612 0.000067371
14 6 0.000402269 0.001763619 -0.003737280
15 7 0.000288958 -0.000230230 0.001971334
16 1 0.000125248 0.000031245 -0.000013854
17 6 -0.000918611 -0.001225117 -0.001102615
18 6 0.000462144 0.000827871 0.000478102
19 6 -0.000000522 0.000027762 0.000030867
20 6 -0.000062974 0.000027410 0.000084405
21 1 0.000005946 0.000044060 0.000032006
22 16 -0.000000133 0.000006873 -0.000046317
23 1 0.000012893 -0.000013107 -0.000025884
24 1 0.000013678 -0.000001338 -0.000020790
25 8 -0.000334527 0.000123164 0.000269137
26 1 0.000042187 0.000428472 -0.000094452
27 8 0.000106209 -0.000147501 0.000046383
28 6 -0.000169858 -0.000073599 -0.000167342
29 6 -0.000057246 -0.000007408 0.000084345
30 6 -0.000013520 -0.000030315 0.000098478
31 6 0.000048901 -0.000123688 -0.000210468
32 1 0.000048133 -0.000025884 -0.000003929
33 6 0.000103332 -0.000022787 -0.000017651
34 8 0.000261786 0.000022328 0.000102081
35 6 0.000056592 0.000091488 0.000184987
36 1 0.000030815 0.000038514 0.000004652
37 1 -0.000052880 -0.000008622 0.000008576
38 6 -0.000131084 -0.000069694 -0.000155702
39 6 -0.000240961 0.000249075 0.000004341
40 1 0.000032426 0.000050504 0.000014294
41 1 -0.000022651 0.000015285 0.000046383
42 1 0.000075045 -0.000041252 -0.000004901
43 1 -0.000046332 -0.000189912 0.000004043
44 8 0.000155427 0.000030373 -0.000150607
45 6 -0.000025083 -0.000370022 0.000001393
46 1 -0.000141072 0.000051088 0.000067904
47 8 0.000140084 0.000265436 0.000169515
48 8 0.000019662 -0.000072196 -0.000072953
-------------------------------------------------------------------
Cartesian Forces: Max 0.003737280 RMS 0.000680983
Leave Link 716 at Thu Oct 20 15:58:41 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 15:58:44 2022, MaxMem= 27487764480 cpu:
17.8 elap: 2.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.434558 1.445725 -0.516838
2 6 0 3.162666 0.993192 -0.871708
3 6 0 2.552828 -0.020850 -0.127694
4 6 0 3.225560 -0.598684 0.953615
5 6 0 4.503134 -0.152401 1.296633
6 6 0 5.108038 0.871982 0.564423
7 1 0 4.903196 2.238859 -1.091667
8 1 0 2.625113 1.425904 -1.708511
9 1 0 2.747479 -1.393189 1.518886
10 1 0 5.023388 -0.604012 2.135906
11 1 0 6.100888 1.219457 0.833756
12 7 0 1.270446 -0.519383 -0.532265
13 1 0 1.239528 -1.500402 -0.779963
14 6 0 0.107019 0.057662 -0.070888
15 7 0 -1.034748 -0.655005 -0.336658
16 1 0 -0.968850 -1.565563 -0.771081
17 6 0 -2.320792 -0.200572 0.066635
18 6 0 -3.159508 0.628240 -0.749419
19 6 0 -2.912641 -0.559219 1.249576
20 6 0 -4.364380 0.889380 -0.164947
21 1 0 -2.856531 1.006876 -1.718123
22 16 0 -4.498690 0.118815 1.389400
23 1 0 -2.503420 -1.179468 2.034293
24 1 0 -5.184746 1.482285 -0.543882
25 8 0 0.084724 1.153978 0.503021
26 1 0 0.522968 2.719634 -0.338136
27 8 0 0.757845 3.673409 -0.344776
28 6 0 0.499837 4.267176 -1.542745
29 6 0 0.574073 5.657507 -1.636269
30 6 0 0.172719 3.530399 -2.701629
31 6 0 0.328452 6.311270 -2.846141
32 1 0 0.822718 6.217694 -0.739367
33 6 0 -0.075550 4.187404 -3.906505
34 8 0 0.127808 2.166754 -2.526162
35 6 0 0.000842 5.585194 -3.994390
36 1 0 0.403508 7.392468 -2.900035
37 1 0 -0.345597 3.635932 -4.798178
38 6 0 -0.172728 1.355256 -3.657042
39 6 0 -0.236517 6.281788 -5.324489
40 1 0 0.562726 1.495850 -4.457683
41 1 0 -0.132969 0.325055 -3.303289
42 1 0 -1.173785 1.569625 -4.049658
43 1 0 -0.815089 7.200987 -5.137138
44 8 0 -0.922996 5.456097 -6.250442
45 6 0 1.115834 6.738982 -5.991696
46 1 0 -0.241922 5.418005 -6.968575
47 8 0 1.819635 7.571216 -5.383308
48 8 0 1.328382 6.196991 -7.118645
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395861 0.000000
3 C 2.417267 1.397763 0.000000
4 C 2.793477 2.422773 1.398460 0.000000
5 C 2.418137 2.794806 2.418617 1.396076 0.000000
6 C 1.397097 2.421081 2.793792 2.420342 1.396926
7 H 1.085869 2.151630 3.399964 3.879342 3.403255
8 H 2.166695 1.084639 2.144132 3.398000 3.879291
9 H 3.879412 3.403253 2.152307 1.085969 2.161314
10 H 3.403702 3.880603 3.401121 2.151750 1.085815
11 H 2.156839 3.404842 3.879623 3.404044 2.156169
12 N 3.724714 2.446140 1.434126 2.456948 3.732267
13 H 4.353977 3.150379 2.083095 2.786164 4.096399
14 C 4.566528 3.294466 2.447728 3.347491 4.608695
15 N 5.861641 4.541048 3.649181 4.451763 5.795549
16 H 6.191067 4.860738 3.899012 4.637079 6.017896
17 C 6.977499 5.689805 4.880803 5.630919 6.934060
18 C 7.641479 6.333879 5.782615 6.721217 7.969430
19 C 7.818014 6.619606 5.661984 6.145459 7.427075
20 C 8.823528 7.560867 6.976939 7.814903 9.047339
21 H 7.402408 6.078432 5.731217 6.834313 8.037248
22 S 9.230241 8.035765 7.214222 7.769733 9.006387
23 H 7.844453 6.728285 5.619807 5.858872 7.119748
24 H 9.619411 8.368152 7.893205 8.792393 9.995735
25 O 4.477307 3.374827 2.805273 3.624874 4.675339
26 H 4.117683 3.198954 3.416851 4.470331 5.173276
27 O 4.302371 3.639283 4.112984 5.101590 5.599843
28 C 4.949252 4.273163 4.960273 6.110481 6.604629
29 C 5.821991 5.388989 6.199598 7.271714 7.602268
30 C 5.223260 4.327333 4.990133 6.303171 6.949936
31 C 6.779327 6.341380 7.241101 8.401121 8.738969
32 H 5.988872 5.726106 6.502834 7.423129 7.633405
33 C 6.272776 5.468000 6.236761 7.577911 8.177463
34 O 4.806804 3.650319 4.052034 5.417800 6.255855
35 C 6.991882 6.390208 7.272668 8.551135 9.010303
36 H 7.569197 7.257947 8.201386 9.309839 9.557406
37 H 6.780617 5.891448 6.601996 7.985503 8.660738
38 C 5.576392 4.360508 4.666757 6.051809 6.976791
39 C 8.265589 7.703957 8.631939 9.936874 10.377974
40 H 5.524840 4.457754 5.000969 6.384348 7.166289
41 H 5.466490 4.149724 4.173435 5.500386 6.548336
42 H 6.629455 5.407074 5.639065 7.006321 7.985963
43 H 9.056987 8.517814 9.412350 10.689200 11.124263
44 O 8.812530 8.095736 8.919997 10.284421 10.856172
45 C 8.307020 7.963536 9.063488 10.321320 10.587007
46 H 8.903560 8.266921 9.175479 10.534945 11.038960
47 O 8.248757 8.088799 9.262749 10.434581 10.558269
48 O 8.706705 8.334767 9.435794 10.721094 11.009574
6 7 8 9 10
6 C 0.000000
7 H 2.157068 0.000000
8 H 3.411448 2.496208 0.000000
9 H 3.407967 4.965266 4.286997 0.000000
10 H 2.157611 4.302741 4.965060 2.486619 0.000000
11 H 1.085831 2.486141 4.311236 4.305888 2.486290
12 N 4.226788 4.595400 2.646284 2.674393 4.605526
13 H 4.732965 5.244206 3.368280 2.751385 4.860391
14 C 5.106558 5.366835 3.300710 3.406520 5.429405
15 N 6.393548 6.648584 4.427950 4.277055 6.543484
16 H 6.682347 7.004093 4.769089 4.368611 6.729195
17 C 7.522346 7.712230 5.500777 5.405436 7.640787
18 C 8.374838 8.229120 5.917597 6.642580 8.763750
19 C 8.176128 8.625426 6.584657 5.727565 7.985496
20 C 9.500473 9.411051 7.177984 7.656628 9.780303
21 H 8.286288 7.881852 5.497644 6.902424 8.918611
22 S 9.671457 9.952173 7.877443 7.403370 9.578607
23 H 8.018932 8.735820 6.862827 5.280460 7.549458
24 H 10.370257 10.131093 7.896419 8.685825 10.758248
25 O 5.031598 5.190151 3.379111 3.822342 5.490650
26 H 5.025067 4.470498 2.823239 5.031132 6.117294
27 O 5.253457 4.449687 3.224553 5.753459 6.530311
28 C 6.099428 4.868995 3.552057 6.816540 7.597595
29 C 6.949902 5.543019 4.703026 8.024401 8.557589
30 C 6.487807 5.161150 3.380742 6.977381 8.001505
31 C 8.003889 6.371106 5.516852 9.179533 9.730587
32 H 6.974272 5.710127 5.210482 8.168840 8.511668
33 C 7.605971 6.042190 4.444169 8.279334 9.244867
34 O 6.002570 4.986713 2.730191 5.991517 7.306074
35 C 8.311474 6.607332 5.423259 9.307957 10.055484
36 H 8.755102 7.076516 6.477279 10.109838 10.518920
37 H 8.132592 6.575703 4.822384 8.646645 9.740875
38 C 6.777965 5.755598 3.410231 6.547655 8.024749
39 C 9.618188 7.789654 6.696554 10.707067 11.434086
40 H 6.802251 5.542726 3.437481 6.988495 8.233003
41 H 6.536550 5.823820 3.370786 5.873901 7.552220
42 H 7.825455 6.791707 4.464666 7.427197 9.021687
43 H 10.375333 8.584133 7.545996 11.439161 12.161537
44 O 10.189694 8.420695 7.032828 10.988519 11.933785
45 C 9.661371 7.655424 6.989450 11.189429 11.629551
46 H 10.297303 8.433105 7.198961 11.285649 12.119395
47 O 9.542999 7.507367 7.205400 11.351728 11.560145
48 O 10.083206 8.048017 7.329006 11.585836 12.064552
11 12 13 14 15
11 H 0.000000
12 N 5.312508 0.000000
13 H 5.799530 1.012278 0.000000
14 C 6.172083 1.378192 2.052542 0.000000
15 N 7.469991 2.317450 2.466484 1.371918 0.000000
16 H 7.766146 2.483137 2.209356 2.069450 1.011030
17 C 8.574943 3.654766 3.883576 2.445376 1.422345
18 C 9.413336 4.581341 4.887081 3.384695 2.516285
19 C 9.196755 4.546951 4.716499 3.352986 2.460040
20 C 10.517993 5.819863 6.123160 4.549067 3.674379
21 H 9.316256 4.557156 4.893290 3.520940 2.826515
22 S 10.671045 6.114166 6.344694 4.832053 3.946767
23 H 9.012782 4.611398 4.693899 3.574447 2.837863
24 H 11.372445 6.758426 7.086851 5.500550 4.672627
25 O 6.025604 2.297366 3.166283 1.237649 2.287071
26 H 5.893815 3.329811 4.303182 2.707495 3.716809
27 O 5.996576 4.228170 5.214377 3.684049 4.684936
28 C 6.805007 4.952380 5.864635 4.476681 5.295042
29 C 7.506197 6.313299 7.239597 5.833251 6.642673
30 C 7.278913 4.723545 5.489976 4.357179 4.956679
31 C 8.531659 7.273184 8.131505 6.845339 7.528931
32 H 7.437484 6.755114 7.729449 6.237394 7.130662
33 C 8.332297 5.945675 6.622373 5.639154 6.092027
34 O 6.918389 3.535051 4.211076 3.236830 3.756033
35 C 8.920830 7.131906 7.878614 6.779288 7.306951
36 H 9.192790 8.303933 9.180238 7.867105 8.567456
37 H 8.894673 6.170597 6.711230 5.946104 6.228341
38 C 7.716474 3.919344 4.292648 3.823939 3.976075
39 C 10.184001 8.455311 9.132027 8.152183 8.581068
40 H 7.664656 4.468886 4.791785 4.638967 4.915378
41 H 7.534990 3.218886 3.403412 3.252308 3.251865
42 H 8.768763 4.765530 5.093137 4.444896 4.330667
43 H 10.920669 9.228133 9.945884 8.805922 9.209206
44 O 10.838354 8.556583 9.110188 8.269880 8.504757
45 C 10.094688 9.083676 9.750124 8.984081 9.553822
46 H 10.896578 8.886278 9.399892 8.742603 9.027311
47 O 9.865387 9.449446 10.189286 9.359933 10.064139
48 O 10.525841 9.407095 9.971792 9.426238 9.926206
16 17 18 19 20
16 H 0.000000
17 C 2.095881 0.000000
18 C 3.100358 1.433986 0.000000
19 C 2.978944 1.370497 2.338158 0.000000
20 C 4.233647 2.327633 1.364375 2.491357 0.000000
21 H 3.328314 2.220429 1.083304 3.356045 2.167895
22 S 4.468174 2.568065 2.574388 1.730558 1.740059
23 H 3.220884 2.205282 3.383388 1.080718 3.546824
24 H 5.207186 3.377421 2.207540 3.542131 1.080801
25 O 3.182649 2.794950 3.517108 3.532221 4.506742
26 H 4.558056 4.096146 4.254845 5.007506 5.221685
27 O 5.532634 4.965380 4.978197 5.824909 5.832697
28 C 6.064104 5.523299 5.221305 6.537290 6.080168
29 C 7.436525 6.752571 6.326109 7.689796 7.020552
30 C 5.567676 5.272668 4.830878 6.469655 5.830524
31 C 8.248234 7.609655 6.989917 8.630365 7.655610
32 H 7.986852 7.192040 6.862960 7.989703 7.458343
33 C 6.612526 6.330978 5.669712 7.560733 6.578015
34 O 4.267687 4.280475 4.041074 5.561605 5.233237
35 C 7.903376 7.440229 6.714838 8.587280 7.467963
36 H 9.309249 8.595184 7.941978 9.562711 8.514906
37 H 6.607686 6.502812 5.775531 7.795148 6.720194
38 C 4.182555 4.571712 4.231273 5.936938 5.475556
39 C 9.102239 8.685011 7.838224 9.857959 8.528669
40 H 5.030806 5.626897 5.325316 6.991015 6.562908
41 H 3.268824 4.052066 3.971663 5.407134 5.298348
42 H 4.540977 4.625266 3.964956 5.969713 5.072831
43 H 9.794820 9.172212 8.243142 10.266969 8.783880
44 O 8.906695 8.594021 7.653198 9.817993 8.350526
45 C 10.028270 9.832151 9.115985 11.042118 9.909672
46 H 9.365232 9.240362 8.374488 10.507043 9.153823
47 O 10.607969 10.355950 9.719553 11.510585 10.493821
48 O 10.287180 10.289486 9.577013 11.561132 10.437059
21 22 23 24 25
21 H 0.000000
22 S 3.625195 0.000000
23 H 4.357225 2.466278 0.000000
24 H 2.650555 2.463190 4.573995 0.000000
25 O 3.688645 4.781727 3.806343 5.382482 0.000000
26 H 4.032234 5.913179 5.476353 5.843917 1.830542
27 O 4.696828 6.578273 6.312388 6.336802 2.742150
28 C 4.682469 7.126827 7.175005 6.408419 3.748264
29 C 5.779629 8.097204 8.347947 7.196512 5.009771
30 C 4.063472 7.085019 7.195382 6.128057 3.990602
31 C 6.289128 8.921189 9.378128 7.682112 6.154182
32 H 6.453484 8.369311 8.571720 7.651924 5.265870
33 C 4.758007 8.010256 8.366059 6.687958 5.354557
34 O 3.302199 6.397669 6.238454 5.711494 3.194295
35 C 5.857215 8.894510 9.400905 7.458565 6.314224
36 H 7.266399 9.764058 10.309021 8.468193 7.113450
37 H 4.764815 8.240414 8.632899 6.793717 5.869241
38 C 3.329200 6.760866 6.651935 5.901545 4.172879
39 C 6.906160 10.061047 10.721981 8.388945 7.769010
40 H 4.408583 7.855096 7.661875 6.953521 4.995393
41 H 3.224193 6.412752 6.030954 5.871453 3.901602
42 H 2.929911 6.537828 6.807342 5.327842 4.741676
43 H 7.363706 10.311246 11.158491 8.537884 8.317896
44 O 6.638979 9.981952 10.731509 8.155888 8.070501
45 C 8.179251 11.394301 11.841341 9.849307 8.627678
46 H 7.339039 10.772987 11.388268 9.010998 8.608913
47 O 8.853850 11.888192 12.259041 10.466923 8.879174
48 O 8.580001 11.970206 12.364106 10.386375 9.223257
26 27 28 29 30
26 H 0.000000
27 O 0.982293 0.000000
28 C 1.961251 1.361711 0.000000
29 C 3.212299 2.374526 1.395449 0.000000
30 C 2.523116 2.432608 1.411686 2.412606 0.000000
31 C 4.384948 3.660534 2.430335 1.396969 2.788975
32 H 3.533732 2.575519 2.134054 1.086309 3.390358
33 C 3.904591 3.693867 2.434090 2.781580 1.394640
34 O 2.291132 2.724959 2.348891 3.629934 1.375621
35 C 4.674639 4.188993 2.827849 2.427871 2.433713
36 H 5.330382 4.526180 3.408660 2.153203 3.874042
37 H 4.635298 4.588222 3.422145 3.863965 2.162246
38 C 3.655223 4.148603 3.660857 4.811507 2.400707
39 C 6.174907 5.708760 4.347696 3.827498 3.823220
40 H 4.297662 4.657879 4.022570 5.027912 2.715736
41 H 3.867350 4.556076 4.363517 5.631510 3.275617
42 H 4.239916 4.677954 4.045047 5.058679 2.734024
43 H 6.700996 6.155052 4.822441 4.070403 4.514498
44 O 6.673410 6.393754 5.059683 4.855138 4.183656
45 C 6.961997 6.435340 5.126640 4.520270 4.691377
46 H 7.199235 6.922273 5.595913 5.399694 4.684209
47 O 7.118494 6.458104 5.235310 4.387939 5.121712
48 O 7.662637 7.251157 5.958299 5.560258 5.287372
31 32 33 34 35
31 C 0.000000
32 H 2.165999 0.000000
33 C 2.407986 3.867781 0.000000
34 O 4.161689 4.481702 2.455551 0.000000
35 C 1.397495 3.416242 1.402633 3.722573 0.000000
36 H 1.085139 2.494858 3.393363 5.246320 2.150811
37 H 3.379679 4.950192 1.082648 2.746754 2.136754
38 C 5.046862 5.757347 2.844774 1.423987 4.246918
39 C 2.542099 4.706318 2.534371 4.989677 1.520113
40 H 5.083328 6.015753 2.820577 2.090464 4.153684
41 H 6.021350 6.496940 3.909591 2.015883 5.307032
42 H 5.117457 6.045543 2.842424 2.090872 4.184208
43 H 2.710711 4.794754 3.338122 5.748892 2.140655
44 O 3.726488 5.830908 2.796746 5.078802 2.441293
45 C 3.270692 5.286267 3.503993 5.821632 2.561965
46 H 4.256491 6.369929 3.304290 5.517460 2.988756
47 O 3.201298 4.938831 4.150043 6.343010 3.030079
48 O 4.389443 6.399321 4.040706 6.226965 3.449293
36 37 38 39 40
36 H 0.000000
37 H 4.275005 0.000000
38 C 6.111713 2.556083 0.000000
39 C 2.742483 2.699900 5.201459 0.000000
40 H 6.100961 2.349668 1.096214 4.929032 0.000000
41 H 7.099207 3.638930 1.089970 6.291156 1.785322
42 H 6.141252 2.348574 1.096456 4.970729 1.785328
43 H 2.554657 3.611777 6.064313 1.102167 5.908353
44 O 4.090766 2.399054 4.909738 1.417889 4.594009
45 C 3.239262 3.631692 6.007954 1.575768 5.490862
46 H 4.568161 2.810187 5.241848 1.857194 4.726028
47 O 2.864265 4.529577 6.751864 2.427724 6.272693
48 O 4.481208 3.840025 6.138275 2.382246 5.455976
41 42 43 44 45
41 H 0.000000
42 H 1.785866 0.000000
43 H 7.148897 5.746609 0.000000
44 O 5.969710 4.473367 2.072615 0.000000
45 C 7.065798 5.977970 2.161523 2.422720 0.000000
46 H 6.275693 4.919194 2.619486 0.990469 2.131378
47 O 7.787553 6.838002 2.671973 3.570388 1.248232
48 O 7.153469 6.090323 3.086883 2.524164 1.268442
46 47 48
46 H 0.000000
47 O 3.376300 0.000000
48 O 1.759316 2.267425 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.33D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.804570 4.434612 0.077516
2 6 0 1.097302 3.179019 -0.457480
3 6 0 2.428227 2.773756 -0.592168
4 6 0 3.464701 3.633987 -0.216118
5 6 0 3.167611 4.894286 0.305813
6 6 0 1.837933 5.295169 0.456308
7 1 0 -0.230303 4.744266 0.188260
8 1 0 0.308370 2.498027 -0.757943
9 1 0 4.495656 3.313925 -0.334524
10 1 0 3.974643 5.560405 0.595608
11 1 0 1.608439 6.274883 0.864380
12 7 0 2.722503 1.505999 -1.194587
13 1 0 3.270298 1.541212 -2.045110
14 6 0 2.801937 0.359952 -0.433219
15 7 0 3.321748 -0.729925 -1.084468
16 1 0 3.677598 -0.630188 -2.025534
17 6 0 3.470469 -1.992231 -0.446087
18 6 0 2.457403 -3.007105 -0.452762
19 6 0 4.619599 -2.388505 0.186945
20 6 0 2.854603 -4.146809 0.183499
21 1 0 1.484115 -2.870315 -0.908334
22 16 0 4.477735 -4.002927 0.793862
23 1 0 5.529706 -1.822184 0.324559
24 1 0 2.302883 -5.063936 0.333878
25 8 0 2.398520 0.302694 0.735434
26 1 0 0.631022 0.471302 1.180861
27 8 0 -0.100697 0.607356 1.821935
28 6 0 -1.293603 0.139757 1.360866
29 6 0 -2.373570 0.062723 2.241215
30 6 0 -1.487170 -0.258693 0.020483
31 6 0 -3.619837 -0.400149 1.812158
32 1 0 -2.215782 0.367633 3.271846
33 6 0 -2.732001 -0.723860 -0.402645
34 8 0 -0.376138 -0.144847 -0.782624
35 6 0 -3.813918 -0.798782 0.486860
36 1 0 -4.449802 -0.440538 2.510051
37 1 0 -2.889143 -1.050081 -1.422946
38 6 0 -0.501128 -0.506039 -2.154359
39 6 0 -5.173267 -1.273215 -0.000818
40 1 0 -1.258747 0.102752 -2.661382
41 1 0 0.475043 -0.318893 -2.601685
42 1 0 -0.759375 -1.565569 -2.268027
43 1 0 -5.619156 -1.911426 0.779337
44 8 0 -5.088387 -1.987469 -1.222720
45 6 0 -6.169075 -0.070062 -0.210182
46 1 0 -5.652650 -1.403961 -1.790306
47 8 0 -6.474855 0.619818 0.784126
48 8 0 -6.568575 0.048714 -1.408195
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1717298 0.0871215
0.0644313
Leave Link 202 at Thu Oct 20 15:58:44 2022, MaxMem= 27487764480 cpu:
0.1 elap: 0.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2795.8869565696 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3884
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.20D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 274
GePol: Fraction of low-weight points (<1% of avg) = 7.05%
GePol: Cavity surface area = 490.326 Ang**2
GePol: Cavity volume = 542.441 Ang**3
Leave Link 301 at Thu Oct 20 15:58:44 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 517 521 523 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 15:58:45 2022, MaxMem= 27487764480 cpu:
6.9 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 15:58:45 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999990 0.000491 -0.000085 -0.004526 Ang= 0.52 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84742952726
Leave Link 401 at Thu Oct 20 15:58:49 2022, MaxMem= 27487764480 cpu:
27.3 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45256368.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1270.
Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2898 1394.
Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270.
Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1307 872.
E= -1732.79313993492
DIIS: error= 4.94D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79313993492 IErMin= 1 ErrMin= 4.94D-04
ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 2.20D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=4.67D-05 MaxDP=1.60D-03 OVMax= 3.29D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 4.67D-05 CP: 1.00D+00
E= -1732.79354331982 Delta-E= -0.000403384898 Rises=F Damp=F
DIIS: error= 6.67D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79354331982 IErMin= 2 ErrMin= 6.67D-05
ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 2.20D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.600D-01 0.106D+01
Coeff: -0.600D-01 0.106D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.28D-06 MaxDP=7.13D-04 DE=-4.03D-04 OVMax= 1.21D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 8.55D-06 CP: 1.00D+00 1.08D+00
E= -1732.79354134592 Delta-E= 0.000001973899 Rises=F Damp=F
DIIS: error= 1.44D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79354331982 IErMin= 2 ErrMin= 6.67D-05
ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 3.98D-06
IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01
Coeff-Com: -0.516D-01 0.695D+00 0.357D+00
Coeff-En: 0.000D+00 0.592D+00 0.408D+00
Coeff: -0.235D-01 0.639D+00 0.384D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.16D-06 MaxDP=5.68D-04 DE= 1.97D-06 OVMax= 1.08D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.76D-06 CP: 1.00D+00 1.09D+00 3.59D-01
E= -1732.79354889359 Delta-E= -0.000007547670 Rises=F Damp=F
DIIS: error= 3.73D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79354889359 IErMin= 4 ErrMin= 3.73D-05
ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 3.98D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.118D-01 0.127D+00 0.203D+00 0.682D+00
Coeff: -0.118D-01 0.127D+00 0.203D+00 0.682D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.31D-06 MaxDP=1.30D-04 DE=-7.55D-06 OVMax= 2.51D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 8.00D-07 CP: 1.00D+00 1.09D+00 4.65D-01 8.40D-01
E= -1732.79354925075 Delta-E= -0.000000357159 Rises=F Damp=F
DIIS: error= 7.68D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79354925075 IErMin= 5 ErrMin= 7.68D-06
ErrMax= 7.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 5.05D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.275D-02 0.160D-01 0.941D-01 0.421D+00 0.471D+00
Coeff: -0.275D-02 0.160D-01 0.941D-01 0.421D+00 0.471D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.57D-07 MaxDP=3.14D-05 DE=-3.57D-07 OVMax= 4.91D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 2.47D-07 CP: 1.00D+00 1.09D+00 4.75D-01 8.86D-01 5.57D-01
E= -1732.79354929063 Delta-E= -0.000000039881 Rises=F Damp=F
DIIS: error= 1.59D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79354929063 IErMin= 6 ErrMin= 1.59D-06
ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 5.02D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.538D-03-0.133D-01 0.128D-01 0.934D-01 0.219D+00 0.688D+00
Coeff: 0.538D-03-0.133D-01 0.128D-01 0.934D-01 0.219D+00 0.688D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.24D-07 MaxDP=6.69D-06 DE=-3.99D-08 OVMax= 1.41D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 7.82D-08 CP: 1.00D+00 1.09D+00 4.75D-01 8.96D-01 6.22D-01
CP: 6.96D-01
E= -1732.79354929257 Delta-E= -0.000000001944 Rises=F Damp=F
DIIS: error= 5.97D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79354929257 IErMin= 7 ErrMin= 5.97D-07
ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 2.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.522D-03-0.933D-02 0.106D-02 0.269D-01 0.995D-01 0.421D+00
Coeff-Com: 0.461D+00
Coeff: 0.522D-03-0.933D-02 0.106D-02 0.269D-01 0.995D-01 0.421D+00
Coeff: 0.461D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.46D-08 MaxDP=2.86D-06 DE=-1.94D-09 OVMax= 5.67D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.82D-08 CP: 1.00D+00 1.09D+00 4.76D-01 8.97D-01 6.22D-01
CP: 7.45D-01 6.00D-01
E= -1732.79354929304 Delta-E= -0.000000000469 Rises=F Damp=F
DIIS: error= 9.99D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79354929304 IErMin= 8 ErrMin= 9.99D-08
ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 5.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.137D-03-0.207D-02-0.873D-03 0.629D-03 0.150D-01 0.896D-01
Coeff-Com: 0.176D+00 0.722D+00
Coeff: 0.137D-03-0.207D-02-0.873D-03 0.629D-03 0.150D-01 0.896D-01
Coeff: 0.176D+00 0.722D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=6.06D-07 DE=-4.69D-10 OVMax= 1.12D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 7.94D-09 CP: 1.00D+00 1.09D+00 4.76D-01 8.98D-01 6.24D-01
CP: 7.57D-01 6.58D-01 8.50D-01
E= -1732.79354929301 Delta-E= 0.000000000029 Rises=F Damp=F
DIIS: error= 4.65D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -1732.79354929304 IErMin= 9 ErrMin= 4.65D-08
ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 1.36D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.227D-04-0.192D-03-0.584D-03-0.236D-02-0.165D-02 0.752D-02
Coeff-Com: 0.495D-01 0.389D+00 0.559D+00
Coeff: 0.227D-04-0.192D-03-0.584D-03-0.236D-02-0.165D-02 0.752D-02
Coeff: 0.495D-01 0.389D+00 0.559D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.17D-09 MaxDP=2.89D-07 DE= 2.86D-11 OVMax= 4.80D-07

Error on total polarization charges = 0.01273

SCF Done: E(RB3LYP) = -1732.79354929 A.U. after 9 cycles
NFock= 9 Conv=0.42D-08 -V/T= 2.0079
KE= 1.719273605720D+03 PE=-9.675442725009D+03 EE= 3.427488613427D+03
Leave Link 502 at Thu Oct 20 16:00:14 2022, MaxMem= 27487764480 cpu:
671.4 elap: 84.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 279
Leave Link 701 at Thu Oct 20 16:00:17 2022, MaxMem= 27487764480 cpu:
28.9 elap: 3.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:00:18 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:00:45 2022, MaxMem= 27487764480 cpu:
219.3 elap: 27.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.27827500D+01 4.51339822D-02-2.54218884D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000008015 -0.000002535 0.000062788
2 6 -0.001130782 0.001835521 0.001422480
3 6 0.001702154 -0.001838908 -0.003084778
4 6 -0.000005547 -0.000019687 0.000018401
5 6 0.000002109 -0.000019874 -0.000003057
6 6 -0.000018529 0.000015080 -0.000029015
7 1 0.000015015 -0.000008007 -0.000005797
8 1 -0.000043214 -0.000034962 -0.000008788
9 1 -0.000001202 -0.000003573 -0.000015438
10 1 -0.000000881 0.000009177 0.000003343
11 1 0.000000082 -0.000001427 -0.000006433
12 7 -0.000738851 -0.001325281 0.003616322
13 1 -0.000089838 0.000062604 0.000118971
14 6 0.000550408 0.001527270 -0.003576796
15 7 0.000254520 -0.000212985 0.001865976
16 1 0.000039502 -0.000008346 0.000021194
17 6 -0.000835755 -0.001217904 -0.001125038
18 6 0.000450762 0.000912408 0.000474076
19 6 -0.000003205 -0.000004151 -0.000022791
20 6 -0.000036847 -0.000011647 0.000036357
21 1 -0.000008908 0.000015385 0.000052848
22 16 -0.000002976 0.000036740 -0.000011921
23 1 0.000001192 -0.000008402 -0.000012885
24 1 0.000004390 -0.000014966 -0.000016487
25 8 -0.000262709 0.000297174 0.000272269
26 1 0.000005727 0.000292691 -0.000016800
27 8 0.000017673 -0.000148912 0.000055722
28 6 -0.000064202 -0.000136942 -0.000155592
29 6 -0.000035766 0.000053124 0.000006734
30 6 -0.000042331 0.000002015 0.000134850
31 6 0.000014893 0.000033394 0.000015342
32 1 0.000036890 -0.000025241 0.000010230
33 6 0.000023252 0.000102617 -0.000055024
34 8 0.000185690 0.000029718 0.000028977
35 6 0.000115871 -0.000153173 0.000030529
36 1 0.000051499 0.000019119 0.000026740
37 1 -0.000027707 -0.000001326 0.000011594
38 6 -0.000025496 -0.000135577 -0.000136674
39 6 -0.000097851 0.000380722 0.000099252
40 1 0.000008840 0.000025377 0.000030316
41 1 -0.000010777 0.000002117 0.000023639
42 1 0.000048080 0.000004127 -0.000002368
43 1 -0.000083808 -0.000218154 -0.000048390
44 8 0.000131459 -0.000024361 -0.000261588
45 6 -0.000095540 -0.000196172 0.000072141
46 1 -0.000154870 0.000032897 0.000208020
47 8 0.000119057 0.000192272 0.000044474
48 8 0.000030516 -0.000109035 -0.000167923
-------------------------------------------------------------------
Cartesian Forces: Max 0.003616322 RMS 0.000659853
Leave Link 716 at Thu Oct 20 16:00:45 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:00:45 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.445781 1.430283 -0.495167
2 6 0 3.172212 0.988828 -0.857931
3 6 0 2.553964 -0.028064 -0.124906
4 6 0 3.220004 -0.619814 0.953083
5 6 0 4.499312 -0.184680 1.303773
6 6 0 5.112594 0.842666 0.582701
7 1 0 4.921141 2.225384 -1.061717
8 1 0 2.639953 1.432009 -1.692518
9 1 0 2.735580 -1.416762 1.509488
10 1 0 5.014347 -0.647209 2.140314
11 1 0 6.106821 1.181485 0.857907
12 7 0 1.269719 -0.515263 -0.537732
13 1 0 1.232646 -1.496268 -0.784307
14 6 0 0.108738 0.065670 -0.073843
15 7 0 -1.036624 -0.640579 -0.341934
16 1 0 -0.974712 -1.550275 -0.778757
17 6 0 -2.320292 -0.183036 0.065712
18 6 0 -3.156421 0.653786 -0.744595
19 6 0 -2.912266 -0.546000 1.247288
20 6 0 -4.359597 0.916630 -0.157289
21 1 0 -2.853117 1.036608 -1.711623
22 16 0 -4.495048 0.138387 1.393044
23 1 0 -2.504773 -1.172723 2.027742
24 1 0 -5.177888 1.514954 -0.532149
25 8 0 0.090762 1.160212 0.503380
26 1 0 0.538472 2.724750 -0.343686
27 8 0 0.775186 3.677855 -0.353581
28 6 0 0.505760 4.268787 -1.550733
29 6 0 0.562536 5.659769 -1.644952
30 6 0 0.186421 3.527156 -2.708739
31 6 0 0.306556 6.309636 -2.854870
32 1 0 0.806802 6.223510 -0.749080
33 6 0 -0.073098 4.180222 -3.913348
34 8 0 0.161329 2.163180 -2.532326
35 6 0 -0.014711 5.578966 -4.001754
36 1 0 0.369275 7.391426 -2.910585
37 1 0 -0.337910 3.625142 -4.804350
38 6 0 -0.135442 1.346379 -3.660389
39 6 0 -0.265253 6.272714 -5.330907
40 1 0 0.594747 1.494170 -4.464630
41 1 0 -0.082401 0.317328 -3.305008
42 1 0 -1.140538 1.548719 -4.048883
43 1 0 -0.870083 7.175115 -5.144513
44 8 0 -0.922988 5.431068 -6.262771
45 6 0 1.077583 6.768879 -5.989873
46 1 0 -0.235587 5.411816 -6.975577
47 8 0 1.751720 7.623742 -5.378760
48 8 0 1.313245 6.231742 -7.114449
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395873 0.000000
3 C 2.417198 1.397722 0.000000
4 C 2.793359 2.422764 1.398513 0.000000
5 C 2.418089 2.794867 2.418683 1.396049 0.000000
6 C 1.397044 2.421130 2.793827 2.420316 1.396961
7 H 1.085878 2.151593 3.399878 3.879231 3.403217
8 H 2.166719 1.084548 2.143972 3.397888 3.879260
9 H 3.879316 3.403261 2.152373 1.085992 2.161271
10 H 3.403674 3.880664 3.401183 2.151728 1.085815
11 H 2.156794 3.404871 3.879655 3.404034 2.156221
12 N 3.724827 2.446282 1.434250 2.457046 3.732384
13 H 4.355748 3.153258 2.082382 2.781419 4.092853
14 C 4.566139 3.294220 2.447554 3.347304 4.608431
15 N 5.862484 4.542633 3.648917 4.449313 5.793339
16 H 6.192407 4.863157 3.898231 4.632567 6.013877
17 C 6.978333 5.691570 4.880442 5.627884 6.931074
18 C 7.645825 6.338508 5.784239 6.720340 7.969258
19 C 7.815542 6.618800 5.659579 6.139767 7.420595
20 C 8.826816 7.564671 6.977880 7.813062 9.045875
21 H 7.410038 6.085692 5.734781 6.835729 8.040047
22 S 9.228909 8.035982 7.212520 7.764693 9.000603
23 H 7.839063 6.725144 5.615599 5.850955 7.110384
24 H 9.624113 8.372999 7.894826 8.791345 9.995377
25 O 4.476185 3.373111 2.806084 3.628069 4.678106
26 H 4.118939 3.196007 3.418780 4.478653 5.183354
27 O 4.306379 3.637440 4.117060 5.114144 5.615614
28 C 4.969416 4.283465 4.969009 6.126552 6.627973
29 C 5.855779 5.408096 6.215124 7.296923 7.638767
30 C 5.238218 4.333999 4.992098 6.309431 6.962686
31 C 6.819785 6.364805 7.257409 8.426504 8.777793
32 H 6.023426 5.745338 6.521069 7.453320 7.675528
33 C 6.298127 5.482025 6.242069 7.587293 8.196197
34 O 4.800384 3.639796 4.040040 5.408200 6.248695
35 C 7.028778 6.411666 7.284698 8.569636 9.041274
36 H 7.614944 7.284442 8.220809 9.339944 9.602885
37 H 6.802218 5.902993 6.603487 7.989145 8.673098
38 C 5.568957 4.349964 4.649908 6.033992 6.961896
39 C 8.308270 7.729367 8.645821 9.957032 10.412395
40 H 5.530930 4.461723 4.998893 6.380636 7.165098
41 H 5.444108 4.126936 4.145210 5.469502 6.518049
42 H 6.621925 5.394021 5.615442 6.981155 7.966398
43 H 9.103732 8.543130 9.423712 10.708427 11.161424
44 O 8.837151 8.106569 8.919906 10.288154 10.871548
45 C 8.368821 8.008326 9.098130 10.362789 10.642250
46 H 8.931043 8.282602 9.181807 10.544445 11.058375
47 O 8.334650 8.153390 9.316476 10.497824 10.638466
48 O 8.756808 8.371853 9.464580 10.754749 11.053866
6 7 8 9 10
6 C 0.000000
7 H 2.157005 0.000000
8 H 3.411437 2.496232 0.000000
9 H 3.407954 4.965178 4.286897 0.000000
10 H 2.157670 4.302729 4.965027 2.486550 0.000000
11 H 1.085828 2.486064 4.311218 4.305893 2.486401
12 N 4.226941 4.595497 2.646307 2.674427 4.605603
13 H 4.732159 5.247156 3.373451 2.743470 4.855468
14 C 5.106207 5.366515 3.300612 3.406587 5.429151
15 N 6.392797 6.650323 4.431356 4.273142 6.540325
16 H 6.680946 7.006908 4.774389 4.361211 6.723491
17 C 7.521113 7.714268 5.504886 5.400778 7.636514
18 C 8.376992 8.235137 5.924705 6.639558 8.762233
19 C 8.171196 8.624055 6.586510 5.720589 7.977401
20 C 9.501340 9.416099 7.184444 7.652738 9.777290
21 H 8.291808 7.891429 5.507315 6.901312 8.920181
22 S 9.667443 9.952187 7.880507 7.396893 9.571006
23 H 8.010882 8.731328 6.862446 5.271569 7.538302
24 H 10.372506 10.137827 7.903921 8.682523 10.756331
25 O 5.032488 5.188129 3.375532 3.827285 5.494362
26 H 5.032199 4.469085 2.811894 5.041196 6.129749
27 O 5.265742 4.449728 3.211531 5.767954 6.549518
28 C 6.124767 4.889808 3.552772 6.830997 7.623530
29 C 6.990704 5.579660 4.710825 8.046732 8.597955
30 C 6.504402 5.179273 3.382627 6.980972 8.015454
31 C 8.050010 6.418014 5.530556 9.200272 9.773068
32 H 7.019043 5.745480 5.216224 8.197260 8.559136
33 C 7.631851 6.074177 4.454818 8.283843 9.264611
34 O 5.996847 4.982206 2.717253 5.981556 7.299564
35 C 8.350989 6.652290 5.438480 9.320842 10.088690
36 H 8.808426 7.129221 6.492635 10.135118 10.569197
37 H 8.152943 6.604865 4.833321 8.644749 9.753358
38 C 6.767528 5.752807 3.403332 6.527277 8.008925
39 C 9.663199 7.842547 6.716436 10.720262 11.470773
40 H 6.805215 5.552673 3.445480 6.981889 8.230653
41 H 6.509857 5.805900 3.354676 5.841871 7.520552
42 H 7.813562 6.791538 4.456253 7.396881 9.000604
43 H 10.425609 8.643341 7.564383 11.449755 12.201802
44 O 10.214802 8.454657 7.040898 10.985714 11.950282
45 C 9.726255 7.726772 7.027833 11.224709 11.687447
46 H 10.325102 8.468704 7.212372 11.289537 12.139730
47 O 9.634183 7.604233 7.260502 11.408184 11.644305
48 O 10.135251 8.105763 7.361721 11.614428 12.110688
11 12 13 14 15
11 H 0.000000
12 N 5.312656 0.000000
13 H 5.798690 1.012198 0.000000
14 C 6.171726 1.378605 2.051238 0.000000
15 N 7.469159 2.318029 2.465256 1.372047 0.000000
16 H 7.764618 2.483307 2.208026 2.069311 1.011037
17 C 8.573547 3.655502 3.882071 2.445714 1.422436
18 C 9.415632 4.582595 4.887557 3.384827 2.516159
19 C 9.191287 4.547113 4.712821 3.353504 2.460204
20 C 10.518872 5.821018 6.122778 4.549408 3.674390
21 H 9.322229 4.558958 4.895797 3.521027 2.826419
22 S 10.666492 6.114548 6.341879 4.832379 3.946851
23 H 9.003908 4.610932 4.688347 3.575012 2.837957
24 H 11.374889 6.759693 7.087029 5.500808 4.672533
25 O 6.026534 2.298058 3.165269 1.237551 2.286570
26 H 5.901864 3.327170 4.300351 2.707064 3.715692
27 O 6.010483 4.226194 5.212135 3.683787 4.683125
28 C 6.834096 4.949439 5.861027 4.472698 5.286021
29 C 7.553702 6.313245 7.238690 5.828230 6.629446
30 C 7.298922 4.714653 5.480220 4.350931 4.946475
31 C 8.586368 7.271593 8.128777 6.838155 7.511622
32 H 7.489634 6.757960 7.731595 6.233958 7.118968
33 C 8.363534 5.936794 6.611990 5.630667 6.076471
34 O 6.914208 3.518663 4.194622 3.232098 3.754194
35 C 8.968126 7.126629 7.871900 6.770537 7.288438
36 H 9.256583 8.304033 9.179192 7.860133 8.549129
37 H 8.920043 6.158852 6.697480 5.936922 6.212707
38 C 7.707661 3.897586 4.268976 3.816170 3.971432
39 C 10.238425 8.450283 9.125368 8.142726 8.560284
40 H 7.668776 4.462503 4.784810 4.642825 4.920888
41 H 7.508868 3.190494 3.372301 3.246582 3.256982
42 H 8.759889 4.732604 5.055829 4.422790 4.306425
43 H 10.983161 9.216458 9.931050 8.787150 9.174833
44 O 10.871119 8.540662 9.091112 8.255592 8.481399
45 C 10.168790 9.100631 9.769065 8.992836 9.553489
46 H 10.930933 8.879305 9.391973 8.736920 9.015451
47 O 9.968229 9.482156 10.225117 9.379019 10.071915
48 O 10.584986 9.422165 9.989962 9.436177 9.930641
16 17 18 19 20
16 H 0.000000
17 C 2.095962 0.000000
18 C 3.101436 1.433869 0.000000
19 C 2.977841 1.370510 2.338096 0.000000
20 C 4.234299 2.327608 1.364422 2.491363 0.000000
21 H 3.330256 2.220440 1.083369 3.356083 2.167909
22 S 4.467781 2.568012 2.574308 1.730557 1.739984
23 H 3.218705 2.205238 3.383287 1.080713 3.546848
24 H 5.207987 3.377346 2.207504 3.542170 1.080792
25 O 3.182115 2.794467 3.515409 3.533091 4.505720
26 H 4.555750 4.098213 4.254627 5.013640 5.224473
27 O 5.529581 4.966313 4.975481 5.831040 5.833428
28 C 6.053861 5.515269 5.208614 6.534064 6.070448
29 C 7.422814 6.736129 6.300885 7.677947 6.995563
30 C 5.554581 5.267514 4.825837 6.468586 5.830181
31 C 8.229830 7.588473 6.959462 8.613261 7.624595
32 H 7.975363 7.175404 6.835860 7.977669 7.429998
33 C 6.593722 6.318292 5.655406 7.551835 6.567578
34 O 4.260909 4.291034 4.059768 5.574237 5.256753
35 C 7.882601 7.420286 6.688559 8.571083 7.442803
36 H 9.290049 8.571148 7.906821 9.542491 8.477372
37 H 6.587554 6.492269 5.766677 7.787686 6.716038
38 C 4.171185 4.582194 4.255332 5.947868 5.504532
39 C 9.078797 8.661604 7.808038 9.837386 8.498094
40 H 5.031650 5.642204 5.349407 7.006242 6.590315
41 H 3.265901 4.076797 4.014787 5.429260 5.344315
42 H 4.508325 4.617433 3.972783 5.964586 5.089831
43 H 9.757213 9.131918 8.192334 10.229430 8.730277
44 O 8.877852 8.574399 7.632884 9.802222 8.334707
45 C 10.028758 9.825720 9.101323 11.036432 9.890944
46 H 9.349738 9.231907 8.366316 10.501223 9.148945
47 O 10.618666 10.352263 9.702867 11.506605 10.468873
48 O 10.292500 10.291097 9.574265 11.563363 10.432335
21 22 23 24 25
21 H 0.000000
22 S 3.625148 0.000000
23 H 4.357216 2.466383 0.000000
24 H 2.650384 2.463245 4.574078 0.000000
25 O 3.686182 4.781765 3.808289 5.381155 0.000000
26 H 4.027896 5.919613 5.484095 5.846015 1.834596
27 O 4.688821 6.584367 6.321150 6.336333 2.746151
28 C 4.664217 7.122788 7.174874 6.397262 3.748979
29 C 5.748457 8.080485 8.341463 7.167308 5.008384
30 C 4.054116 7.086926 7.194834 6.128810 3.991150
31 C 6.252629 8.898567 9.366385 7.646119 6.151502
32 H 6.420705 8.350271 8.566302 7.618010 5.264822
33 C 4.739030 8.002991 8.358445 6.677952 5.353017
34 O 3.321084 6.417956 6.247445 5.738305 3.197879
35 C 5.825313 8.875650 9.388319 7.430528 6.311318
36 H 7.225304 9.735986 10.295235 8.423829 7.110608
37 H 4.753076 8.236926 8.625096 6.791905 5.867847
38 C 3.358482 6.782521 6.656909 5.936376 4.174062
39 C 6.871176 10.036565 10.705124 8.354540 7.765521
40 H 4.435783 7.877595 7.672693 6.984851 5.004662
41 H 3.276142 6.447881 6.043704 5.923432 3.904390
42 H 2.942443 6.546476 6.796525 5.354321 4.731822
43 H 7.307423 10.266234 11.126538 8.477529 8.306682
44 O 6.614350 9.969132 10.716562 8.141262 8.065278
45 C 8.161664 11.380910 11.839952 9.824530 8.636741
46 H 7.328241 10.769674 11.382667 9.007199 8.609148
47 O 8.834181 11.870551 12.261803 10.431990 8.895818
48 O 8.575460 11.968403 12.368630 10.378322 9.232887
26 27 28 29 30
26 H 0.000000
27 O 0.982110 0.000000
28 C 1.960124 1.361970 0.000000
29 C 3.210640 2.375046 1.395325 0.000000
30 C 2.522156 2.432308 1.411727 2.412705 0.000000
31 C 4.383063 3.660920 2.430128 1.397053 2.788904
32 H 3.532374 2.576388 2.134061 1.086304 3.390496
33 C 3.903192 3.693765 2.434106 2.781854 1.394607
34 O 2.290795 2.723598 2.348561 3.629674 1.375566
35 C 4.672689 4.188953 2.827536 2.427810 2.433571
36 H 5.328739 4.526990 3.408621 2.153558 3.873856
37 H 4.634250 4.588148 3.422292 3.864234 2.162432
38 C 3.654393 4.147288 3.660909 4.811912 2.401046
39 C 6.173037 5.708728 4.347401 3.827166 3.823331
40 H 4.301125 4.658515 4.024577 5.030292 2.717152
41 H 3.866600 4.554067 4.363193 5.631467 3.275790
42 H 4.234455 4.675305 4.043492 5.057676 2.733317
43 H 6.696097 6.155547 4.822338 4.073770 4.511851
44 O 6.670502 6.393441 5.059202 4.856269 4.181725
45 C 6.965993 6.435345 5.126734 4.513728 4.697742
46 H 7.197324 6.919473 5.593303 5.395744 4.683582
47 O 7.129100 6.463441 5.240413 4.383226 5.134316
48 O 7.664366 7.247150 5.954844 5.550326 5.291012
31 32 33 34 35
31 C 0.000000
32 H 2.166107 0.000000
33 C 2.408094 3.868054 0.000000
34 O 4.161517 4.481393 2.455735 0.000000
35 C 1.397295 3.416169 1.402751 3.722607 0.000000
36 H 1.085037 2.495508 3.393089 5.246034 2.150140
37 H 3.379691 4.950464 1.082646 2.747484 2.136831
38 C 5.047588 5.757599 2.845793 1.423996 4.248046
39 C 2.541473 4.705833 2.534742 4.990220 1.520100
40 H 5.085577 6.018051 2.822199 2.090269 4.155870
41 H 6.021767 6.496649 3.910514 2.015841 5.308001
42 H 5.117234 6.044378 2.842993 2.091021 4.184806
43 H 2.715879 4.799722 3.334717 5.745156 2.141320
44 O 3.727928 5.832747 2.794051 5.076521 2.441115
45 C 3.260924 5.276046 3.512431 5.831519 2.561565
46 H 4.252085 6.365115 3.304614 5.518483 2.986695
47 O 3.191456 4.928231 4.163559 6.359974 3.032744
48 O 4.377613 6.385490 4.046941 6.235059 3.446513
36 37 38 39 40
36 H 0.000000
37 H 4.274499 0.000000
38 C 6.112244 2.557812 0.000000
39 C 2.740821 2.700403 5.203484 0.000000
40 H 6.102747 2.350809 1.096276 4.931989 0.000000
41 H 7.099468 3.640734 1.089980 6.293196 1.785555
42 H 6.141049 2.350846 1.096397 4.972508 1.785226
43 H 2.563832 3.605721 6.059413 1.102221 5.906023
44 O 4.092688 2.393884 4.906863 1.417517 4.586503
45 C 3.220447 3.645842 6.025067 1.575952 5.511992
46 H 4.561674 2.813699 5.246740 1.856601 4.726760
47 O 2.838488 4.548110 6.776390 2.428116 6.304434
48 O 4.461885 3.854509 6.155973 2.382091 5.475617
41 42 43 44 45
41 H 0.000000
42 H 1.785869 0.000000
43 H 7.143771 5.738457 0.000000
44 O 5.967017 4.474513 2.072438 0.000000
45 C 7.083543 5.994796 2.161728 2.422085 0.000000
46 H 6.280952 4.930314 2.620039 0.990446 2.130176
47 O 7.813331 6.858545 2.670205 3.569784 1.248483
48 O 7.172166 6.111420 3.088288 2.523326 1.268354
46 47 48
46 H 0.000000
47 O 3.375179 0.000000
48 O 1.757966 2.267717 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.43D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.872741 4.443411 0.096945
2 6 0 1.140691 3.183490 -0.440886
3 6 0 2.463719 2.756937 -0.586748
4 6 0 3.517006 3.600324 -0.219158
5 6 0 3.244638 4.865075 0.305412
6 6 0 1.922837 5.287154 0.467253
7 1 0 -0.156069 4.769769 0.215989
8 1 0 0.338566 2.515548 -0.735322
9 1 0 4.541695 3.263971 -0.346665
10 1 0 4.064689 5.518072 0.588443
11 1 0 1.712486 6.270324 0.877316
12 7 0 2.732707 1.484840 -1.192131
13 1 0 3.282593 1.512162 -2.041497
14 6 0 2.799816 0.337601 -0.430625
15 7 0 3.303815 -0.759088 -1.083137
16 1 0 3.659068 -0.663468 -2.024863
17 6 0 3.440947 -2.022544 -0.444232
18 6 0 2.416100 -3.025374 -0.445199
19 6 0 4.588460 -2.431808 0.183472
20 6 0 2.802945 -4.169273 0.190013
21 1 0 1.442243 -2.877644 -0.896271
22 16 0 4.430305 -4.043763 0.792914
23 1 0 5.505892 -1.876156 0.315798
24 1 0 2.241150 -5.079729 0.343529
25 8 0 2.398591 0.284573 0.738879
26 1 0 0.628095 0.476811 1.179481
27 8 0 -0.104384 0.618795 1.818118
28 6 0 -1.297229 0.153204 1.354103
29 6 0 -2.376283 0.065587 2.234385
30 6 0 -1.491418 -0.230133 0.009367
31 6 0 -3.622421 -0.393854 1.801015
32 1 0 -2.218383 0.360349 3.267942
33 6 0 -2.735763 -0.692742 -0.417863
34 8 0 -0.381385 -0.103954 -0.793183
35 6 0 -3.816768 -0.778811 0.471929
36 1 0 -4.452605 -0.441552 2.498027
37 1 0 -2.893550 -1.008052 -1.441487
38 6 0 -0.504410 -0.454251 -2.167927
39 6 0 -5.175747 -1.251305 -0.018611
40 1 0 -1.263067 0.157187 -2.670327
41 1 0 0.471785 -0.261366 -2.612782
42 1 0 -0.760458 -1.513236 -2.290713
43 1 0 -5.612207 -1.912699 0.747517
44 8 0 -5.094176 -1.932517 -1.259034
45 6 0 -6.181449 -0.050233 -0.190699
46 1 0 -5.663888 -1.336531 -1.807862
47 8 0 -6.490950 0.607602 0.824276
48 8 0 -6.585078 0.099434 -1.383765
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1714680 0.0870421
0.0643644
Leave Link 202 at Thu Oct 20 16:00:45 2022, MaxMem= 27487764480 cpu:
0.2 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2795.4909558977 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3882
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.16D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 270
GePol: Fraction of low-weight points (<1% of avg) = 6.96%
GePol: Cavity surface area = 490.382 Ang**2
GePol: Cavity volume = 542.313 Ang**3
Leave Link 301 at Thu Oct 20 16:00:46 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:00:46 2022, MaxMem= 27487764480 cpu:
6.6 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:00:47 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999990 -0.001518 0.000029 0.004318 Ang= -0.52 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84738405695
Leave Link 401 at Thu Oct 20 16:00:50 2022, MaxMem= 27487764480 cpu:
27.6 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45209772.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2658.
Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2897 943.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2658.
Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1305 871.
E= -1732.79164533104
DIIS: error= 1.03D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79164533104 IErMin= 1 ErrMin= 1.03D-03
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
GapD= 1.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.95D-05 MaxDP=7.34D-03 OVMax= 6.95D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 9.95D-05 CP: 1.00D+00
E= -1732.79352887734 Delta-E= -0.001883546298 Rises=F Damp=F
DIIS: error= 1.73D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79352887734 IErMin= 2 ErrMin= 1.73D-04
ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.06D-03
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
Coeff-Com: -0.610D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.609D-01 0.106D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.81D-05 MaxDP=1.52D-03 DE=-1.88D-03 OVMax= 3.21D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.63D-05 CP: 1.00D+00 1.08D+00
E= -1732.79352589300 Delta-E= 0.000002984345 Rises=F Damp=F
DIIS: error= 3.04D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79352887734 IErMin= 2 ErrMin= 1.73D-04
ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 1.91D-05
IDIUse=3 WtCom= 3.64D-01 WtEn= 6.36D-01
Coeff-Com: -0.497D-01 0.673D+00 0.377D+00
Coeff-En: 0.000D+00 0.537D+00 0.463D+00
Coeff: -0.181D-01 0.587D+00 0.431D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.32D-05 MaxDP=1.29D-03 DE= 2.98D-06 OVMax= 2.59D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 6.74D-06 CP: 1.00D+00 1.09D+00 3.03D-01
E= -1732.79355151074 Delta-E= -0.000025617748 Rises=F Damp=F
DIIS: error= 1.34D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79355151074 IErMin= 4 ErrMin= 1.34D-04
ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 1.91D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
Coeff-Com: -0.129D-01 0.144D+00 0.284D+00 0.585D+00
Coeff-En: 0.000D+00 0.000D+00 0.161D+00 0.839D+00
Coeff: -0.129D-01 0.144D+00 0.284D+00 0.585D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.00D-06 MaxDP=4.13D-04 DE=-2.56D-05 OVMax= 8.81D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.72D-06 CP: 1.00D+00 1.09D+00 4.91D-01 7.21D-01
E= -1732.79355575786 Delta-E= -0.000004247113 Rises=F Damp=F
DIIS: error= 1.67D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79355575786 IErMin= 5 ErrMin= 1.67D-05
ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 5.78D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.384D-02 0.335D-01 0.133D+00 0.329D+00 0.508D+00
Coeff: -0.384D-02 0.335D-01 0.133D+00 0.329D+00 0.508D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.84D-07 MaxDP=7.92D-05 DE=-4.25D-06 OVMax= 6.60D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 4.91D-07 CP: 1.00D+00 1.09D+00 4.97D-01 7.67D-01 6.20D-01
E= -1732.79355590489 Delta-E= -0.000000147038 Rises=F Damp=F
DIIS: error= 3.39D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79355590489 IErMin= 6 ErrMin= 3.39D-06
ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-09 BMatP= 1.95D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.566D-03-0.119D-01 0.832D-02 0.416D-01 0.204D+00 0.758D+00
Coeff: 0.566D-03-0.119D-01 0.832D-02 0.416D-01 0.204D+00 0.758D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.47D-07 MaxDP=1.67D-05 DE=-1.47D-07 OVMax= 2.39D-05
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.62D-07 CP: 1.00D+00 1.09D+00 4.99D-01 7.78D-01 6.90D-01
CP: 7.67D-01
E= -1732.79355591216 Delta-E= -0.000000007267 Rises=F Damp=F
DIIS: error= 1.24D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79355591216 IErMin= 7 ErrMin= 1.24D-06
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 9.73D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.501D-03-0.823D-02-0.233D-02 0.592D-02 0.852D-01 0.418D+00
Coeff-Com: 0.501D+00
Coeff: 0.501D-03-0.823D-02-0.233D-02 0.592D-02 0.852D-01 0.418D+00
Coeff: 0.501D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.84D-08 MaxDP=7.27D-06 DE=-7.27D-09 OVMax= 9.78D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 5.78D-08 CP: 1.00D+00 1.09D+00 4.99D-01 7.79D-01 6.94D-01
CP: 8.26D-01 6.36D-01
E= -1732.79355591349 Delta-E= -0.000000001332 Rises=F Damp=F
DIIS: error= 4.08D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79355591349 IErMin= 8 ErrMin= 4.08D-07
ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.52D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.174D-03-0.256D-02-0.196D-02-0.155D-02 0.187D-01 0.119D+00
Coeff-Com: 0.243D+00 0.625D+00
Coeff: 0.174D-03-0.256D-02-0.196D-02-0.155D-02 0.187D-01 0.119D+00
Coeff: 0.243D+00 0.625D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.82D-08 MaxDP=1.79D-06 DE=-1.33D-09 OVMax= 4.63D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 2.23D-08 CP: 1.00D+00 1.09D+00 4.99D-01 7.80D-01 6.96D-01
CP: 8.31D-01 6.98D-01 7.79D-01
E= -1732.79355591359 Delta-E= -0.000000000097 Rises=F Damp=F
DIIS: error= 1.48D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79355591359 IErMin= 9 ErrMin= 1.48D-07
ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.04D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.125D-04-0.233D-04-0.786D-03-0.209D-02-0.450D-02-0.436D-02
Coeff-Com: 0.553D-01 0.376D+00 0.581D+00
Coeff: 0.125D-04-0.233D-04-0.786D-03-0.209D-02-0.450D-02-0.436D-02
Coeff: 0.553D-01 0.376D+00 0.581D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.14D-08 MaxDP=7.48D-07 DE=-9.73D-11 OVMax= 1.36D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 5.12D-09 CP: 1.00D+00 1.09D+00 4.99D-01 7.80D-01 6.96D-01
CP: 8.34D-01 7.11D-01 8.76D-01 6.39D-01
E= -1732.79355591362 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 2.68D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79355591362 IErMin=10 ErrMin= 2.68D-08
ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.53D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.483D-05 0.151D-03-0.254D-03-0.898D-03-0.326D-02-0.945D-02
Coeff-Com: 0.108D-01 0.137D+00 0.271D+00 0.595D+00
Coeff: -0.483D-05 0.151D-03-0.254D-03-0.898D-03-0.326D-02-0.945D-02
Coeff: 0.108D-01 0.137D+00 0.271D+00 0.595D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.53D-09 MaxDP=1.71D-07 DE=-2.46D-11 OVMax= 2.52D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79355591 A.U. after 10 cycles
NFock= 10 Conv=0.25D-08 -V/T= 2.0079
KE= 1.719273946465D+03 PE=-9.674629996297D+03 EE= 3.427071538021D+03
Leave Link 502 at Thu Oct 20 16:02:25 2022, MaxMem= 27487764480 cpu:
751.2 elap: 94.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 282
Leave Link 701 at Thu Oct 20 16:02:28 2022, MaxMem= 27487764480 cpu:
27.2 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:02:28 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:02:56 2022, MaxMem= 27487764480 cpu:
219.1 elap: 27.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28063506D+01-1.78854311D-02-2.57594742D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000002168 0.000000510 0.000025204
2 6 -0.001106727 0.001807419 0.001457123
3 6 0.001728240 -0.001826257 -0.003111219
4 6 -0.000028045 -0.000063580 -0.000018323
5 6 0.000006554 0.000008936 -0.000017107
6 6 -0.000008488 -0.000010049 0.000005960
7 1 0.000007846 0.000003353 0.000005367
8 1 -0.000064737 -0.000003492 -0.000038813
9 1 -0.000002869 0.000007828 -0.000001029
10 1 0.000000110 0.000009347 0.000003352
11 1 0.000000048 -0.000003121 0.000000416
12 7 -0.000895482 -0.001296949 0.003789915
13 1 -0.000051271 -0.000040551 0.000061948
14 6 0.000250290 0.001609769 -0.003562269
15 7 0.000426337 -0.000333870 0.001834284
16 1 0.000028845 -0.000021799 0.000037630
17 6 -0.000745601 -0.001236732 -0.001160394
18 6 0.000392578 0.000968666 0.000406419
19 6 0.000026665 0.000022187 -0.000024542
20 6 0.000028890 0.000018410 0.000017140
21 1 -0.000011646 -0.000014552 0.000077225
22 16 -0.000035388 -0.000032891 -0.000006402
23 1 -0.000003074 0.000007384 0.000006562
24 1 -0.000001632 -0.000003309 0.000000499
25 8 -0.000036406 0.000406921 0.000245570
26 1 0.000049101 0.000197116 0.000076586
27 8 -0.000065974 -0.000107289 0.000015490
28 6 -0.000011646 -0.000202544 -0.000201299
29 6 -0.000000013 0.000084132 -0.000069933
30 6 0.000003300 0.000054675 0.000210362
31 6 0.000039748 0.000146700 0.000283279
32 1 0.000010032 -0.000021655 0.000021903
33 6 -0.000033361 0.000174531 -0.000077952
34 8 0.000059095 0.000009966 0.000027916
35 6 0.000067451 -0.000340792 0.000032214
36 1 0.000074805 0.000050535 0.000090849
37 1 0.000018861 -0.000002213 0.000011954
38 6 0.000046711 -0.000093204 -0.000188074
39 6 0.000139207 0.000458466 0.000008040
40 1 -0.000013445 -0.000007310 0.000046306
41 1 0.000006118 0.000031979 0.000003955
42 1 0.000010821 0.000033117 0.000020081
43 1 -0.000059612 -0.000305621 -0.000051320
44 8 -0.000081908 -0.000072820 -0.000276607
45 6 -0.000231784 0.000208509 0.000178697
46 1 -0.000118834 -0.000060775 0.000104127
47 8 0.000026939 -0.000124795 -0.000123562
48 8 0.000161520 -0.000094286 -0.000177527
-------------------------------------------------------------------
Cartesian Forces: Max 0.003789915 RMS 0.000669949
Leave Link 716 at Thu Oct 20 16:02:56 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:02:56 2022, MaxMem= 27487764480 cpu:
3.0 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.460536 1.411170 -0.433374
2 6 0 3.188630 0.984940 -0.819476
3 6 0 2.552938 -0.037235 -0.109144
4 6 0 3.200691 -0.650606 0.967991
5 6 0 4.478813 -0.231126 1.341190
6 6 0 5.109004 0.802404 0.643891
7 1 0 4.949478 2.210496 -0.982178
8 1 0 2.670720 1.443598 -1.654594
9 1 0 2.703338 -1.452111 1.506273
10 1 0 4.979484 -0.710363 2.177054
11 1 0 6.102181 1.129218 0.936794
12 7 0 1.270367 -0.508467 -0.546074
13 1 0 1.225832 -1.495427 -0.766620
14 6 0 0.110391 0.079574 -0.085648
15 7 0 -1.036517 -0.625166 -0.350703
16 1 0 -0.974687 -1.541776 -0.772910
17 6 0 -2.319120 -0.166008 0.058991
18 6 0 -3.155511 0.670935 -0.750719
19 6 0 -2.909872 -0.527844 1.241531
20 6 0 -4.357684 0.935383 -0.161954
21 1 0 -2.853403 1.052743 -1.718565
22 16 0 -4.492624 0.156484 1.387954
23 1 0 -2.501980 -1.154658 2.021696
24 1 0 -5.175812 1.534199 -0.536361
25 8 0 0.094320 1.178925 0.482206
26 1 0 0.609197 2.725560 -0.367205
27 8 0 0.872044 3.671360 -0.391308
28 6 0 0.564873 4.264260 -1.578904
29 6 0 0.607435 5.655856 -1.670340
30 6 0 0.225847 3.522784 -2.731230
31 6 0 0.315524 6.306784 -2.871647
32 1 0 0.869958 6.219169 -0.779383
33 6 0 -0.071733 4.176676 -3.926538
34 8 0 0.223144 2.158163 -2.559756
35 6 0 -0.029872 5.576203 -4.011619
36 1 0 0.369347 7.388985 -2.927077
37 1 0 -0.353478 3.621813 -4.812450
38 6 0 -0.094881 1.341662 -3.682253
39 6 0 -0.327300 6.271945 -5.330742
40 1 0 0.612524 1.499698 -4.504770
41 1 0 -0.021917 0.312310 -3.331327
42 1 0 -1.111693 1.534710 -4.043852
43 1 0 -0.960690 7.150350 -5.126716
44 8 0 -0.970967 5.416087 -6.259098
45 6 0 0.986812 6.819823 -6.006339
46 1 0 -0.293253 5.421703 -6.981268
47 8 0 1.636547 7.697865 -5.401509
48 8 0 1.227471 6.295252 -7.135715
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395884 0.000000
3 C 2.417008 1.397683 0.000000
4 C 2.793197 2.422848 1.398580 0.000000
5 C 2.417963 2.794972 2.418689 1.396008 0.000000
6 C 1.396999 2.421280 2.793837 2.420317 1.396979
7 H 1.085897 2.151521 3.399689 3.879087 3.403099
8 H 2.166996 1.084444 2.143631 3.397721 3.879255
9 H 3.879220 3.403504 2.152688 1.086057 2.161104
10 H 3.403607 3.880774 3.401166 2.151630 1.085822
11 H 2.156816 3.405008 3.879655 3.404026 2.156246
12 N 3.724900 2.446374 1.434558 2.457386 3.732668
13 H 4.361499 3.163478 2.078416 2.760918 4.077157
14 C 4.562655 3.291465 2.445451 3.345634 4.606030
15 N 5.862686 4.545774 3.645299 4.437740 5.782442
16 H 6.194903 4.870284 3.892090 4.610716 5.993987
17 C 6.978083 5.694884 4.876659 5.615107 6.918104
18 C 7.658513 6.352279 5.787877 6.715782 7.966975
19 C 7.803076 6.612715 5.648657 6.117914 7.395312
20 C 8.835216 7.575067 6.978931 7.805201 9.039019
21 H 7.434641 6.108938 5.745156 6.838935 8.048094
22 S 9.222285 8.034971 7.205469 7.746926 8.979928
23 H 7.815847 6.710677 5.598332 5.821067 7.074424
24 H 9.637683 8.387236 7.898450 8.786481 9.992665
25 O 4.467221 3.362553 2.805984 3.637679 4.685070
26 H 4.069989 3.144484 3.387885 4.460614 5.160866
27 O 4.241168 3.573059 4.081507 5.094082 5.589252
28 C 4.962716 4.267877 4.961397 6.131078 6.637347
29 C 5.864625 5.404072 6.215594 7.311444 7.662470
30 C 5.260384 4.344368 4.996441 6.320689 6.983134
31 C 6.862458 6.386561 7.272140 8.454127 8.821861
32 H 6.010726 5.724946 6.513389 7.461865 7.689407
33 C 6.355445 5.520052 6.262463 7.613660 8.239244
34 O 4.799478 3.633061 4.031528 5.403699 6.247944
35 C 7.093314 6.451994 7.308277 8.602685 9.094277
36 H 7.660983 7.307676 8.237570 9.371397 9.652560
37 H 6.872989 5.953441 6.630006 8.018676 8.721437
38 C 5.595701 4.370833 4.656115 6.037771 6.973329
39 C 8.398495 7.788819 8.681394 10.002122 10.483479
40 H 5.602794 4.525781 5.044691 6.424448 7.219363
41 H 5.449588 4.131517 4.139387 5.458620 6.510323
42 H 6.640824 5.402927 5.602005 6.963535 7.960566
43 H 9.184516 8.589612 9.443674 10.738595 11.220881
44 O 8.915136 8.156396 8.943074 10.316894 10.924995
45 C 8.507539 8.111560 9.178720 10.457047 10.765506
46 H 9.030936 8.353206 9.226424 10.595814 11.135098
47 O 8.495870 8.274499 9.417041 10.616686 10.789410
48 O 8.901030 8.481770 9.551437 10.853966 11.181357
6 7 8 9 10
6 C 0.000000
7 H 2.156912 0.000000
8 H 3.411655 2.496601 0.000000
9 H 3.407898 4.965101 4.286872 0.000000
10 H 2.157737 4.302681 4.965024 2.486157 0.000000
11 H 1.085818 2.486028 4.311502 4.305775 2.486514
12 N 4.227237 4.595520 2.645819 2.675070 4.605837
13 H 4.727430 5.257934 3.393238 2.711263 4.834403
14 C 5.103023 5.362961 3.298095 3.406412 5.426959
15 N 6.387065 6.653712 4.441117 4.256609 6.526032
16 H 6.671866 7.015630 4.793622 4.327884 6.696692
17 C 7.513784 7.717793 5.515950 5.382729 7.619195
18 C 8.382388 8.253161 5.946340 6.627778 8.755454
19 C 8.150406 8.614684 6.589168 5.694953 7.946726
20 C 9.501855 9.429843 7.203104 7.638137 9.765354
21 H 8.309259 7.922601 5.538302 6.895741 8.924041
22 S 9.652052 9.949361 7.888425 7.374513 9.544366
23 H 7.978441 8.710439 6.857322 5.239225 7.496255
24 H 10.378148 10.157639 7.926330 8.670145 10.748522
25 O 5.031398 5.175047 3.357648 3.844222 5.505156
26 H 4.996910 4.413787 2.747848 5.034708 6.113774
27 O 5.220572 4.371352 3.129545 5.762327 6.532002
28 C 6.129796 4.878401 3.520860 6.838732 7.638252
29 C 7.012545 5.585464 4.690470 8.062684 8.628209
30 C 6.529711 5.205187 3.385197 6.988846 8.037901
31 C 8.101522 6.467086 5.538839 9.223247 9.822538
32 H 7.024000 5.723030 5.178303 8.211824 8.581791
33 C 7.688600 6.143914 4.489153 8.300584 9.308694
34 O 5.997755 4.982944 2.705652 5.976457 7.299903
35 C 8.418490 6.730485 5.470575 9.344237 10.144665
36 H 8.865619 7.181711 6.501012 10.162041 10.625674
37 H 8.219454 6.692095 4.884920 8.661125 9.801092
38 C 6.788721 5.787127 3.430793 6.523496 8.018196
39 C 9.755281 7.952972 6.768687 10.751306 11.544764
40 H 6.871191 5.632323 3.516081 7.015506 8.282602
41 H 6.509139 5.816904 3.367720 5.826025 7.510135
42 H 7.823571 6.824099 4.474762 7.367458 8.991243
43 H 10.508925 8.746967 7.603274 11.464029 12.264645
44 O 10.290937 8.554144 7.088301 10.998803 12.004580
45 C 9.870529 7.886115 7.118780 11.305339 11.815797
46 H 10.424267 8.589945 7.279005 11.325512 12.217973
47 O 9.805723 7.785706 7.363745 11.514233 11.802887
48 O 10.283965 8.270706 7.460845 11.699734 12.242709
11 12 13 14 15
11 H 0.000000
12 N 5.312940 0.000000
13 H 5.793890 1.012282 0.000000
14 C 6.168362 1.379611 2.046597 0.000000
15 N 7.463010 2.318082 2.459383 1.371974 0.000000
16 H 7.754957 2.481824 2.201016 2.068453 1.011067
17 C 8.565422 3.656200 3.875006 2.446172 1.422584
18 C 9.421389 4.584895 4.887693 3.384988 2.515954
19 C 9.168196 4.546461 4.698185 3.354453 2.460517
20 C 10.519201 5.822990 6.119649 4.549937 3.674382
21 H 9.341267 4.562630 4.903012 3.521016 2.826216
22 S 10.648927 6.115120 6.330225 4.833753 3.946971
23 H 8.967982 4.608862 4.667699 3.576131 2.838349
24 H 11.381007 6.762086 7.086092 5.501184 4.672375
25 O 6.025240 2.299508 3.161020 1.237453 2.286323
26 H 5.866992 3.305763 4.284449 2.707273 3.733097
27 O 5.964954 4.201615 5.192468 3.684355 4.701531
28 C 6.842442 4.933902 5.854116 4.466315 5.289557
29 C 7.581545 6.300978 7.234638 5.818352 6.625350
30 C 7.329042 4.702862 5.481068 4.343746 4.946307
31 C 8.648515 7.264135 8.132300 6.825102 7.499006
32 H 7.498602 6.743578 7.722811 6.225178 7.117818
33 C 8.429485 5.931217 6.621292 5.618883 6.064247
34 O 6.917201 3.501787 4.191592 3.233335 3.770090
35 C 9.047902 7.122067 7.881292 6.756171 7.271356
36 H 9.326283 8.297636 9.183350 7.846545 8.534680
37 H 8.996797 6.156139 6.711863 5.924971 6.197625
38 C 7.732030 3.888765 4.277180 3.817141 3.981747
39 C 10.347360 8.451010 9.141964 8.126994 8.536622
40 H 7.738489 4.487401 4.829150 4.668782 4.948804
41 H 7.509245 3.178255 3.376761 3.256701 3.285177
42 H 8.775604 4.699280 5.038452 4.390704 4.279026
43 H 11.086222 9.198770 9.926770 8.749597 9.125496
44 O 10.963007 8.530098 9.097378 8.231598 8.450454
45 C 10.332331 9.143234 9.831336 9.014080 9.565977
46 H 11.046389 8.889519 9.422110 8.732173 9.004524
47 O 10.161845 9.542181 10.303762 9.414132 10.095977
48 O 10.752493 9.471842 10.062805 9.464986 9.952598
16 17 18 19 20
16 H 0.000000
17 C 2.095781 0.000000
18 C 3.106859 1.433755 0.000000
19 C 2.971696 1.370516 2.338048 0.000000
20 C 4.237246 2.327579 1.364477 2.491378 0.000000
21 H 3.339965 2.220477 1.083408 3.356131 2.167873
22 S 4.464225 2.567930 2.574190 1.730563 1.739859
23 H 3.208163 2.205238 3.383220 1.080707 3.546863
24 H 5.212200 3.377253 2.207440 3.542232 1.080785
25 O 3.181243 2.795112 3.512771 3.537628 4.504952
26 H 4.569840 4.137373 4.305995 5.055346 5.283633
27 O 5.543719 5.011157 5.035169 5.882378 5.906626
28 C 6.060522 5.534202 5.238237 6.556903 6.109070
29 C 7.423907 6.741618 6.313074 7.686911 7.015020
30 C 5.561121 5.279146 4.846550 6.482527 5.857011
31 C 8.226131 7.578062 6.950483 8.604276 7.617956
32 H 7.977156 7.186347 6.854788 7.993334 7.458408
33 C 6.592525 6.308257 5.646745 7.542976 6.561056
34 O 4.279856 4.326976 4.110933 5.610723 5.313062
35 C 7.877026 7.401589 6.668189 8.552741 7.422068
36 H 9.284684 8.557008 7.892614 9.529258 8.464025
37 H 6.585319 6.476286 5.749498 7.772097 6.699081
38 C 4.189575 4.606215 4.290830 5.971840 5.543379
39 C 9.069022 8.629242 7.768314 9.803142 8.452175
40 H 5.069179 5.674243 5.383107 7.038337 6.624309
41 H 3.300136 4.123128 4.075237 5.473315 5.406664
42 H 4.492504 4.602569 3.970897 5.951710 5.095565
43 H 9.721567 9.070060 8.120923 10.164081 8.649522
44 O 8.860594 8.537890 7.591505 9.764688 8.289857
45 C 10.057464 9.824421 9.087860 11.031952 9.866463
46 H 9.354041 9.213680 8.341586 10.481328 9.118646
47 O 10.658960 10.358806 9.693885 11.509222 10.445808
48 O 10.332172 10.300000 9.571397 11.569378 10.418997
21 22 23 24 25
21 H 0.000000
22 S 3.625022 0.000000
23 H 4.357255 2.466452 0.000000
24 H 2.650092 2.463297 4.574165 0.000000
25 O 3.680813 4.786003 3.815287 5.379404 0.000000
26 H 4.076039 5.975727 5.517460 5.908832 1.838118
27 O 4.743177 6.655809 6.363732 6.416001 2.753200
28 C 4.692330 7.159214 7.192676 6.441707 3.740172
29 C 5.759200 8.099806 8.347616 7.191656 4.993961
30 C 4.075338 7.110810 7.204846 6.160344 3.979591
31 C 6.243128 8.893182 9.357150 7.641067 6.131247
32 H 6.437192 8.379187 8.578423 7.652407 5.253311
33 C 4.729883 7.996878 8.349294 6.672901 5.333958
34 O 3.375603 6.467581 6.276208 5.799326 3.198286
35 C 5.804491 8.856913 9.371057 7.409178 6.288556
36 H 7.210727 9.724573 10.282447 8.410876 7.089689
37 H 4.735174 8.221073 8.610243 6.774804 5.848213
38 C 3.398380 6.815555 6.675385 5.979094 4.171929
39 C 6.831478 9.994482 10.674362 8.303035 7.739959
40 H 4.469380 7.911445 7.703279 7.018140 5.024078
41 H 3.341639 6.502547 6.079273 5.988946 3.912488
42 H 2.944963 6.544824 6.779120 5.368385 4.697472
43 H 7.237310 10.189683 11.065646 8.389264 8.260203
44 O 6.572578 9.926878 10.681304 8.093176 8.033278
45 C 8.148096 11.362212 11.841172 9.789607 8.643927
46 H 7.303302 10.742492 11.365754 8.971560 8.593882
47 O 8.825043 11.854787 12.271860 10.395609 8.915892
48 O 8.572220 11.960640 12.380151 10.354764 9.246272
26 27 28 29 30
26 H 0.000000
27 O 0.981940 0.000000
28 C 1.959024 1.362449 0.000000
29 C 3.206992 2.375745 1.395246 0.000000
30 C 2.524111 2.432053 1.411588 2.412694 0.000000
31 C 4.379913 3.661592 2.430074 1.397160 2.788981
32 H 3.527491 2.577195 2.134005 1.086298 3.390439
33 C 3.903621 3.693767 2.433994 2.782027 1.394593
34 O 2.297446 2.722683 2.348296 3.629407 1.375355
35 C 4.670795 4.189096 2.827192 2.427775 2.433376
36 H 5.325223 4.528086 3.408769 2.154022 3.873817
37 H 4.635753 4.588121 3.422269 3.864394 2.162614
38 C 3.660661 4.146415 3.660728 4.811789 2.400959
39 C 6.171756 5.709595 4.347765 3.827772 3.823784
40 H 4.315344 4.658759 4.025639 5.030673 2.718058
41 H 3.874028 4.552592 4.362707 5.631025 3.275461
42 H 4.230522 4.673495 4.041940 5.056956 2.732110
43 H 6.685525 6.155190 4.821184 4.079100 4.506157
44 O 6.667103 6.393100 5.058629 4.858554 4.178854
45 C 6.978925 6.438521 5.129436 4.505511 4.709126
46 H 7.199266 6.917311 5.591207 5.391848 4.683821
47 O 7.150068 6.472968 5.248851 4.376127 5.152840
48 O 7.677088 7.245561 5.953328 5.537472 5.299936
31 32 33 34 35
31 C 0.000000
32 H 2.166251 0.000000
33 C 2.408345 3.868223 0.000000
34 O 4.161354 4.481057 2.455492 0.000000
35 C 1.397349 3.416204 1.402736 3.722220 0.000000
36 H 1.084956 2.496331 3.392994 5.245741 2.149834
37 H 3.379844 4.950624 1.082632 2.747615 2.136748
38 C 5.047569 5.757399 2.845613 1.424012 4.247829
39 C 2.541965 4.706493 2.535203 4.990446 1.520725
40 H 5.085605 6.018155 2.822901 2.090041 4.156172
41 H 6.021535 6.496063 3.910253 2.015576 5.307676
42 H 5.117001 6.043827 2.841700 2.091177 4.183902
43 H 2.725006 4.808084 3.327673 5.736956 2.141915
44 O 3.731384 5.836199 2.790269 5.071992 2.441815
45 C 3.246556 5.262652 3.525948 5.847494 2.561082
46 H 4.247701 6.360219 3.306136 5.519703 2.985306
47 O 3.174966 4.913069 4.182407 6.384478 3.034830
48 O 4.360511 6.366833 4.058954 6.250086 3.443533
36 37 38 39 40
36 H 0.000000
37 H 4.274189 0.000000
38 C 6.111949 2.557989 0.000000
39 C 2.740566 2.700465 5.203770 0.000000
40 H 6.101799 2.351850 1.096327 4.933542 0.000000
41 H 7.099002 3.640943 1.089971 6.293502 1.785882
42 H 6.141107 2.349815 1.096325 4.971192 1.785103
43 H 2.581542 3.594167 6.047888 1.102000 5.898447
44 O 4.097699 2.386107 4.899858 1.417267 4.574190
45 C 3.191718 3.667290 6.048279 1.575909 5.540625
46 H 4.554746 2.819043 5.250675 1.856961 4.726055
47 O 2.797144 4.573990 6.808451 2.427952 6.345868
48 O 4.432298 3.878690 6.181672 2.382390 5.504304
41 42 43 44 45
41 H 0.000000
42 H 1.785935 0.000000
43 H 7.131865 5.721084 0.000000
44 O 5.959957 4.471265 2.071246 0.000000
45 C 7.107808 6.015604 2.162348 2.422242 0.000000
46 H 6.285029 4.940341 2.621651 0.990382 2.131617
47 O 7.847456 6.883352 2.668506 3.569467 1.248572
48 O 7.199301 6.139549 3.091168 2.524781 1.268299
46 47 48
46 H 0.000000
47 O 3.376490 0.000000
48 O 1.760552 2.267628 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.69D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.015608 4.452360 0.114921
2 6 0 1.233119 3.183890 -0.425601
3 6 0 2.538819 2.712817 -0.589173
4 6 0 3.625104 3.520927 -0.238506
5 6 0 3.402963 4.794686 0.287829
6 6 0 2.098543 5.260827 0.468809
7 1 0 0.000149 4.813375 0.247904
8 1 0 0.405255 2.543140 -0.708620
9 1 0 4.636160 3.150604 -0.380443
10 1 0 4.248556 5.420073 0.557774
11 1 0 1.927266 6.250863 0.880506
12 7 0 2.756116 1.431814 -1.197261
13 1 0 3.329708 1.442144 -2.031288
14 6 0 2.793695 0.285903 -0.429927
15 7 0 3.278512 -0.823355 -1.075536
16 1 0 3.650846 -0.735228 -2.011409
17 6 0 3.391681 -2.086052 -0.430142
18 6 0 2.348556 -3.069689 -0.428086
19 6 0 4.530681 -2.513620 0.200873
20 6 0 2.713257 -4.217670 0.212951
21 1 0 1.378203 -2.906293 -0.881394
22 16 0 4.342513 -4.120348 0.815579
23 1 0 5.458126 -1.974498 0.331721
24 1 0 2.134336 -5.116785 0.369596
25 8 0 2.380912 0.244465 0.735913
26 1 0 0.616628 0.538938 1.159312
27 8 0 -0.121117 0.721510 1.781088
28 6 0 -1.312235 0.240441 1.327128
29 6 0 -2.389854 0.161937 2.209900
30 6 0 -1.506596 -0.162191 -0.011787
31 6 0 -3.634374 -0.310122 1.785180
32 1 0 -2.232382 0.474429 3.238294
33 6 0 -2.748469 -0.639449 -0.429959
34 8 0 -0.399835 -0.037608 -0.818731
35 6 0 -3.827464 -0.718586 0.462888
36 1 0 -4.464573 -0.348929 2.482599
37 1 0 -2.906121 -0.971110 -1.448407
38 6 0 -0.522383 -0.410209 -2.187658
39 6 0 -5.183291 -1.212528 -0.017070
40 1 0 -1.285946 0.188427 -2.698090
41 1 0 0.452044 -0.217748 -2.636532
42 1 0 -0.771741 -1.472512 -2.293775
43 1 0 -5.599345 -1.887742 0.748038
44 8 0 -5.103087 -1.883483 -1.262875
45 6 0 -6.211161 -0.027726 -0.169442
46 1 0 -5.684342 -1.291195 -1.803425
47 8 0 -6.526595 0.612186 0.855227
48 8 0 -6.624357 0.129268 -1.358225
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1711255 0.0867250
0.0640966
Leave Link 202 at Thu Oct 20 16:02:56 2022, MaxMem= 27487764480 cpu:
0.1 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.9600463198 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3871
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.26D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 252
GePol: Fraction of low-weight points (<1% of avg) = 6.51%
GePol: Cavity surface area = 490.283 Ang**2
GePol: Cavity volume = 542.244 Ang**3
Leave Link 301 at Thu Oct 20 16:02:57 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.72D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:02:58 2022, MaxMem= 27487764480 cpu:
7.3 elap: 1.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:02:58 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999962 0.001966 0.000196 0.008472 Ang= 1.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84727040823
Leave Link 401 at Thu Oct 20 16:03:01 2022, MaxMem= 27487764480 cpu:
27.4 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 44953923.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1464.
Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1936 1006.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1464.
Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3564 2528.
E= -1732.78925597280
DIIS: error= 2.01D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.78925597280 IErMin= 1 ErrMin= 2.01D-03
ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 2.30D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.904 Goal= None Shift= 0.000
GapD= 1.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.57D-04 MaxDP=7.45D-03 OVMax= 1.09D-02

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.57D-04 CP: 1.00D+00
E= -1732.79349046000 Delta-E= -0.004234487203 Rises=F Damp=F
DIIS: error= 1.70D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79349046000 IErMin= 2 ErrMin= 1.70D-04
ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.30D-03
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
Coeff-Com: -0.729D-01 0.107D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.728D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.20D-05 MaxDP=1.00D-03 DE=-4.23D-03 OVMax= 2.25D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.74D-05 CP: 1.00D+00 1.09D+00
E= -1732.79352579185 Delta-E= -0.000035331846 Rises=F Damp=F
DIIS: error= 1.68D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79352579185 IErMin= 3 ErrMin= 1.68D-04
ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.74D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
Coeff-Com: -0.434D-01 0.577D+00 0.467D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.434D-01 0.576D+00 0.467D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.01D-05 MaxDP=7.63D-04 DE=-3.53D-05 OVMax= 1.48D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 8.05D-06 CP: 1.00D+00 1.09D+00 6.59D-01
E= -1732.79354022905 Delta-E= -0.000014437199 Rises=F Damp=F
DIIS: error= 9.09D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79354022905 IErMin= 4 ErrMin= 9.09D-05
ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 2.12D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.985D-02 0.119D+00 0.289D+00 0.602D+00
Coeff: -0.985D-02 0.119D+00 0.289D+00 0.602D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.50D-06 MaxDP=3.32D-04 DE=-1.44D-05 OVMax= 6.99D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 7.62D-01 7.43D-01
E= -1732.79354264372 Delta-E= -0.000002414673 Rises=F Damp=F
DIIS: error= 2.32D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79354264372 IErMin= 5 ErrMin= 2.32D-05
ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 3.41D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.225D-02 0.215D-01 0.130D+00 0.348D+00 0.503D+00
Coeff: -0.225D-02 0.215D-01 0.130D+00 0.348D+00 0.503D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.22D-06 MaxDP=9.37D-05 DE=-2.41D-06 OVMax= 1.49D-04

Cycle 6 Pass 1 IDiag 1:

RMSU= 6.96D-07 CP: 1.00D+00 1.09D+00 7.76D-01 7.82D-01 5.74D-01
E= -1732.79354290661 Delta-E= -0.000000262891 Rises=F Damp=F
DIIS: error= 5.51D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79354290661 IErMin= 6 ErrMin= 5.51D-06
ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 3.44D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.663D-03-0.123D-01 0.133D-01 0.691D-01 0.252D+00 0.677D+00
Coeff: 0.663D-03-0.123D-01 0.133D-01 0.691D-01 0.252D+00 0.677D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.90D-07 MaxDP=2.95D-05 DE=-2.63D-07 OVMax= 5.12D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 2.63D-07 CP: 1.00D+00 1.09D+00 7.80D-01 7.94D-01 6.55D-01
CP: 7.21D-01
E= -1732.79354292856 Delta-E= -0.000000021950 Rises=F Damp=F
DIIS: error= 2.01D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79354292856 IErMin= 7 ErrMin= 2.01D-06
ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 2.82D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.527D-03-0.861D-02-0.357D-03 0.189D-01 0.117D+00 0.400D+00
Coeff-Com: 0.472D+00
Coeff: 0.527D-03-0.861D-02-0.357D-03 0.189D-01 0.117D+00 0.400D+00
Coeff: 0.472D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.35D-07 MaxDP=1.26D-05 DE=-2.20D-08 OVMax= 1.43D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 8.81D-08 CP: 1.00D+00 1.09D+00 7.80D-01 7.94D-01 6.64D-01
CP: 7.89D-01 6.67D-01
E= -1732.79354293207 Delta-E= -0.000000003512 Rises=F Damp=F
DIIS: error= 5.05D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79354293207 IErMin= 8 ErrMin= 5.05D-07
ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 4.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.147D-03-0.220D-02-0.181D-02-0.207D-03 0.202D-01 0.954D-01
Coeff-Com: 0.209D+00 0.680D+00
Coeff: 0.147D-03-0.220D-02-0.181D-02-0.207D-03 0.202D-01 0.954D-01
Coeff: 0.209D+00 0.680D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.81D-08 MaxDP=3.25D-06 DE=-3.51D-09 OVMax= 3.90D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 3.19D-08 CP: 1.00D+00 1.09D+00 7.80D-01 7.95D-01 6.65D-01
CP: 7.99D-01 7.20D-01 8.67D-01
E= -1732.79354293221 Delta-E= -0.000000000136 Rises=F Damp=F
DIIS: error= 2.74D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79354293221 IErMin= 9 ErrMin= 2.74D-07
ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 2.03D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.664D-05 0.286D-04-0.107D-02-0.319D-02-0.615D-02-0.474D-02
Coeff-Com: 0.525D-01 0.418D+00 0.545D+00
Coeff: 0.664D-05 0.286D-04-0.107D-02-0.319D-02-0.615D-02-0.474D-02
Coeff: 0.525D-01 0.418D+00 0.545D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.69D-08 MaxDP=1.08D-06 DE=-1.36D-10 OVMax= 1.55D-06

Cycle 10 Pass 1 IDiag 1:

RMSU= 8.75D-09 CP: 1.00D+00 1.09D+00 7.81D-01 7.95D-01 6.66D-01
CP: 8.02D-01 7.36D-01 9.35D-01 6.18D-01
E= -1732.79354293224 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 4.88D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79354293224 IErMin=10 ErrMin= 4.88D-08
ErrMax= 4.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 6.34D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.746D-05 0.177D-03-0.400D-03-0.157D-02-0.449D-02-0.921D-02
Coeff-Com: 0.110D-01 0.157D+00 0.268D+00 0.580D+00
Coeff: -0.746D-05 0.177D-03-0.400D-03-0.157D-02-0.449D-02-0.921D-02
Coeff: 0.110D-01 0.157D+00 0.268D+00 0.580D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.33D-09 MaxDP=2.28D-07 DE=-3.32D-11 OVMax= 4.45D-07

Error on total polarization charges = 0.01274

SCF Done: E(RB3LYP) = -1732.79354293 A.U. after 10 cycles
NFock= 10 Conv=0.43D-08 -V/T= 2.0079
KE= 1.719274941658D+03 PE=-9.671544505966D+03 EE= 3.425515975056D+03
Leave Link 502 at Thu Oct 20 16:04:36 2022, MaxMem= 27487764480 cpu:
751.6 elap: 95.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 281
Leave Link 701 at Thu Oct 20 16:04:40 2022, MaxMem= 27487764480 cpu:
27.3 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:04:40 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:05:08 2022, MaxMem= 27487764480 cpu:
219.4 elap: 27.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29136203D+01-1.66267167D-01-2.57118980D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000001337 -0.000000396 -0.000028041
2 6 -0.001127261 0.001743276 0.001524874
3 6 0.002020849 -0.001786866 -0.003374939
4 6 -0.000047984 -0.000053623 -0.000023454
5 6 0.000002809 0.000035155 -0.000009072
6 6 0.000006125 -0.000035249 0.000024251
7 1 -0.000001205 0.000009987 0.000016914
8 1 0.000019220 0.000035306 -0.000043166
9 1 -0.000003713 0.000016350 0.000013956
10 1 0.000002293 0.000003610 -0.000005139
11 1 0.000002692 0.000001998 -0.000002344
12 7 -0.000765486 -0.001673574 0.004305953
13 1 0.000022077 -0.000185566 -0.000179456
14 6 -0.000287890 0.002120002 -0.003546506
15 7 0.000507685 -0.000354480 0.001912504
16 1 -0.000021995 -0.000006905 0.000028521
17 6 -0.000701872 -0.001208136 -0.001217473
18 6 0.000384596 0.001070735 0.000390158
19 6 -0.000012536 -0.000065844 -0.000078767
20 6 0.000044486 -0.000075457 -0.000076075
21 1 -0.000026736 -0.000035550 0.000082567
22 16 0.000012435 0.000052213 0.000102009
23 1 -0.000012080 0.000002331 0.000015451
24 1 -0.000015567 -0.000012405 0.000010563
25 8 0.000089578 0.000337201 0.000109191
26 1 -0.000036832 0.000022675 0.000091809
27 8 -0.000135724 -0.000000016 0.000101131
28 6 0.000035855 -0.000145511 -0.000183280
29 6 0.000016909 0.000087104 -0.000202812
30 6 0.000093107 0.000000744 0.000260918
31 6 -0.000028453 0.000272919 0.000421784
32 1 -0.000018271 -0.000007886 0.000027680
33 6 -0.000134671 0.000267147 -0.000105737
34 8 -0.000079903 -0.000000058 -0.000009411
35 6 -0.000001143 -0.000441189 -0.000104536
36 1 0.000006650 0.000025409 0.000099206
37 1 0.000070634 0.000015131 0.000008562
38 6 0.000145460 -0.000026575 -0.000100835
39 6 0.000450997 0.000446194 0.000025341
40 1 -0.000032943 -0.000046630 0.000035971
41 1 0.000005237 0.000023172 -0.000022470
42 1 -0.000038911 0.000030446 0.000027711
43 1 -0.000037818 -0.000215366 -0.000031722
44 8 -0.000107177 -0.000172922 -0.000375644
45 6 -0.000368194 0.000284633 0.000088542
46 1 -0.000094162 -0.000063244 0.000194209
47 8 0.000143666 -0.000176514 -0.000082784
48 8 0.000056507 -0.000113773 -0.000116114
-------------------------------------------------------------------
Cartesian Forces: Max 0.004305953 RMS 0.000723671
Leave Link 716 at Thu Oct 20 16:05:08 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:05:19 2022, MaxMem= 27487764480 cpu:
45.7 elap: 11.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.457650 1.418860 -0.459351
2 6 0 3.184019 0.989373 -0.836028
3 6 0 2.554748 -0.032165 -0.118963
4 6 0 3.210120 -0.640943 0.956106
5 6 0 4.489709 -0.217915 1.320212
6 6 0 5.113835 0.814353 0.615658
7 1 0 4.941707 2.217548 -1.013381
8 1 0 2.659914 1.445183 -1.668925
9 1 0 2.717368 -1.441602 1.499780
10 1 0 4.996391 -0.693555 2.154502
11 1 0 6.108274 1.143722 0.901325
12 7 0 1.270326 -0.507118 -0.545923
13 1 0 1.227839 -1.489922 -0.784642
14 6 0 0.110338 0.076443 -0.082183
15 7 0 -1.035433 -0.629142 -0.350089
16 1 0 -0.972731 -1.540550 -0.783245
17 6 0 -2.318914 -0.174210 0.061204
18 6 0 -3.157019 0.664428 -0.745145
19 6 0 -2.909096 -0.542257 1.242093
20 6 0 -4.359931 0.923542 -0.155582
21 1 0 -2.855242 1.051148 -1.711107
22 16 0 -4.492920 0.138943 1.391684
23 1 0 -2.500056 -1.171587 2.019627
24 1 0 -5.179403 1.522007 -0.527617
25 8 0 0.092965 1.171795 0.493899
26 1 0 0.565529 2.734673 -0.350090
27 8 0 0.812999 3.684709 -0.366791
28 6 0 0.528537 4.274167 -1.561564
29 6 0 0.577422 5.665418 -1.656691
30 6 0 0.204154 3.530327 -2.716435
31 6 0 0.306667 6.313751 -2.864255
32 1 0 0.827607 6.230436 -0.763246
33 6 0 -0.071727 4.181645 -3.918363
34 8 0 0.191930 2.166163 -2.540840
35 6 0 -0.023002 5.580548 -4.007502
36 1 0 0.364238 7.395787 -2.921055
37 1 0 -0.341881 3.624876 -4.806685
38 6 0 -0.109977 1.347981 -3.666689
39 6 0 -0.296277 6.271858 -5.334307
40 1 0 0.612594 1.500215 -4.476929
41 1 0 -0.048153 0.319326 -3.311734
42 1 0 -1.119381 1.544921 -4.046484
43 1 0 -0.912329 7.164804 -5.141661
44 8 0 -0.952659 5.422207 -6.259934
45 6 0 1.033900 6.784441 -6.005858
46 1 0 -0.270464 5.407058 -6.977517
47 8 0 1.701414 7.650156 -5.402730
48 8 0 1.268851 6.246454 -7.130346
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395880 0.000000
3 C 2.417101 1.397750 0.000000
4 C 2.793321 2.422882 1.398534 0.000000
5 C 2.418038 2.794950 2.418637 1.396021 0.000000
6 C 1.397016 2.421202 2.793777 2.420314 1.396963
7 H 1.085892 2.151590 3.399819 3.879207 3.403151
8 H 2.166937 1.084512 2.143829 3.397858 3.879302
9 H 3.879307 3.403440 2.152507 1.086021 2.161215
10 H 3.403641 3.880749 3.401132 2.151670 1.085818
11 H 2.156780 3.404921 3.879594 3.404016 2.156217
12 N 3.725040 2.446603 1.434439 2.456990 3.732362
13 H 4.358727 3.158509 2.080593 2.771354 4.085120
14 C 4.565464 3.293818 2.447098 3.346839 4.607846
15 N 5.863464 4.545272 3.646807 4.441960 5.786727
16 H 6.192904 4.866402 3.893534 4.618537 6.001013
17 C 6.980736 5.695719 4.879059 5.620401 6.924187
18 C 7.657286 6.350008 5.788059 6.718535 7.969736
19 C 7.810880 6.617441 5.653871 6.126691 7.406323
20 C 8.836705 7.574861 6.980509 7.809554 9.044171
21 H 7.428357 6.102642 5.742515 6.838554 8.046597
22 S 9.229150 8.038738 7.209782 7.754661 8.989999
23 H 7.827223 6.718126 5.605613 5.832561 7.089111
24 H 9.637846 8.386038 7.899338 8.789987 9.996676
25 O 4.474394 3.369955 2.808112 3.635424 4.684596
26 H 4.109977 3.184132 3.415525 4.482722 5.187184
27 O 4.292566 3.620326 4.112209 5.119328 5.620912
28 C 4.980520 4.285774 4.973040 6.139044 6.646376
29 C 5.875632 5.416017 6.223896 7.316284 7.666913
30 C 5.257846 4.344188 4.996349 6.318456 6.979242
31 C 6.853771 6.382935 7.270567 8.449436 8.813074
32 H 6.034967 5.746887 6.528268 7.473178 7.702792
33 C 6.333483 5.503751 6.252201 7.601864 8.222257
34 O 4.804937 3.639204 4.034977 5.405363 6.249996
35 C 7.070025 6.436001 7.298498 8.590543 9.075862
36 H 7.651122 7.303468 8.235565 9.365920 9.642423
37 H 6.841149 5.928234 6.613558 8.001481 8.697711
38 C 5.581689 4.357940 4.646710 6.029021 6.962638
39 C 8.361614 7.762191 8.664228 9.982531 10.454924
40 H 5.561655 4.486573 5.011189 6.391367 7.182676
41 H 5.444935 4.126138 4.134298 5.454624 6.506592
42 H 6.632246 5.397676 5.604627 6.967675 7.960585
43 H 9.152954 8.570559 9.436339 10.728795 11.200105
44 O 8.885099 8.135163 8.931047 10.303482 10.903621
45 C 8.442467 8.058099 9.134256 10.408708 10.707329
46 H 8.985948 8.316687 9.198192 10.565754 11.097382
47 O 8.418009 8.210902 9.362928 10.557145 10.718166
48 O 8.830417 8.421591 9.499162 10.797938 11.116381
6 7 8 9 10
6 C 0.000000
7 H 2.156932 0.000000
8 H 3.411597 2.496571 0.000000
9 H 3.407941 4.965183 4.286902 0.000000
10 H 2.157689 4.302673 4.965070 2.486399 0.000000
11 H 1.085817 2.485976 4.311409 4.305844 2.486428
12 N 4.227070 4.595798 2.646426 2.674340 4.605498
13 H 4.729850 5.252663 3.383436 2.727565 4.845074
14 C 5.105533 5.365965 3.300233 3.406416 5.428551
15 N 6.389823 6.653556 4.438214 4.262114 6.531464
16 H 6.674488 7.011194 4.784887 4.340372 6.706577
17 C 7.518672 7.719576 5.514029 5.388870 7.626618
18 C 8.383394 8.250667 5.941352 6.632004 8.759576
19 C 8.160897 8.621995 6.590738 5.703711 7.959404
20 C 9.505734 9.430310 7.200038 7.643447 9.772014
21 H 8.305185 7.914526 5.529375 6.897650 8.923848
22 S 9.661684 9.955758 7.889019 7.382279 9.556253
23 H 7.992898 8.721537 6.861355 5.250206 7.512884
24 H 10.380684 10.156604 7.922334 8.674808 10.754034
25 O 5.035049 5.184187 3.367755 3.837854 5.502792
26 H 5.030645 4.456266 2.790799 5.049129 6.136633
27 O 5.263207 4.429094 3.181529 5.778389 6.559489
28 C 6.142928 4.899618 3.543649 6.843451 7.645203
29 C 7.019648 5.598986 4.706093 8.065508 8.630703
30 C 6.525667 5.202710 3.387604 6.986615 8.033228
31 C 8.090861 6.456641 5.538008 9.219641 9.812430
32 H 7.043229 5.752535 5.203484 8.219042 8.592652
33 C 7.667207 6.118098 4.473261 8.291938 9.291561
34 O 6.001334 4.989604 2.714957 5.976656 7.301169
35 C 8.395077 6.702452 5.456026 9.335436 10.125659
36 H 8.853377 7.169840 6.499819 10.157778 10.613933
37 H 8.189364 6.654775 4.858742 8.648683 9.777736
38 C 6.775800 5.771975 3.416548 6.516751 8.008066
39 C 9.718835 7.908495 6.743209 10.737051 11.515709
40 H 6.831253 5.590344 3.475548 6.986087 8.246586
41 H 6.505042 5.812433 3.361547 5.822340 7.506869
42 H 7.818074 6.810942 4.466072 7.375704 8.992534
43 H 10.478054 8.705618 7.585175 11.460963 12.243398
44 O 10.261990 8.517024 7.067161 10.990638 11.983175
45 C 9.804708 7.813596 7.068280 11.262169 11.756412
46 H 10.379784 8.538771 7.243253 11.300259 12.179943
47 O 9.725935 7.699293 7.304910 11.460230 11.729712
48 O 10.212355 8.193852 7.403673 11.648325 12.176481
11 12 13 14 15
11 H 0.000000
12 N 5.312771 0.000000
13 H 5.796310 1.012273 0.000000
14 C 6.171029 1.378828 2.048354 0.000000
15 N 7.466032 2.317275 2.460118 1.372012 0.000000
16 H 7.757817 2.481050 2.201153 2.068621 1.011049
17 C 8.570895 3.655417 3.876340 2.446355 1.422480
18 C 9.422645 4.584058 4.885669 3.385391 2.516053
19 C 9.179957 4.545966 4.703186 3.354621 2.460326
20 C 10.523728 5.822280 6.119126 4.550415 3.674364
21 H 9.336915 4.561376 4.897645 3.521095 2.826208
22 S 10.659988 6.114467 6.333772 4.833857 3.946890
23 H 8.984131 4.608616 4.675731 3.576219 2.838119
24 H 11.384051 6.761411 7.084527 5.501766 4.672413
25 O 6.029156 2.299164 3.163438 1.237727 2.286695
26 H 5.900778 3.323296 4.298220 2.710196 3.725364
27 O 6.008717 4.220503 5.208022 3.687047 4.693218
28 C 6.855579 4.943932 5.858102 4.470386 5.287355
29 C 7.588116 6.309843 7.237569 5.825280 6.627971
30 C 7.324117 4.706252 5.475642 4.344814 4.943416
31 C 8.635244 7.268256 8.128386 6.832458 7.505067
32 H 7.518703 6.755579 7.730754 6.232973 7.120072
33 C 8.405402 5.929499 6.608763 5.621576 6.066711
34 O 6.920766 3.505575 4.186203 3.227783 3.757598
35 C 9.020784 7.121439 7.870386 6.761737 7.277495
36 H 9.310899 8.301696 9.179645 7.854709 8.542157
37 H 8.963370 6.150340 6.693431 5.925943 6.199914
38 C 7.718492 3.884045 4.260239 3.809728 3.970556
39 C 10.305297 8.446145 9.125108 8.132238 8.544740
40 H 7.697740 4.462601 4.790869 4.646846 4.927572
41 H 7.505404 3.173501 3.359721 3.242547 3.262768
42 H 8.768168 4.709086 5.035804 4.402763 4.289165
43 H 11.048075 9.205606 9.923115 8.768639 9.149859
44 O 10.929128 8.529271 9.083552 8.238432 8.458838
45 C 10.260416 9.112278 9.785897 8.996673 9.551496
46 H 10.997294 8.872255 9.389619 8.723881 8.996872
47 O 10.074482 9.503448 10.251440 9.391532 10.078010
48 O 10.675468 9.432145 10.006056 9.438633 9.927509
16 17 18 19 20
16 H 0.000000
17 C 2.095754 0.000000
18 C 3.103948 1.433853 0.000000
19 C 2.974574 1.370501 2.338091 0.000000
20 C 4.235426 2.327618 1.364449 2.491382 0.000000
21 H 3.334917 2.220414 1.083376 3.356074 2.167956
22 S 4.465729 2.567984 2.574258 1.730580 1.739918
23 H 3.213245 2.205219 3.383270 1.080708 3.546863
24 H 5.209672 3.377315 2.207441 3.542224 1.080788
25 O 3.181763 2.795732 3.514975 3.536968 4.506855
26 H 4.564143 4.117132 4.277774 5.034515 5.251494
27 O 5.537652 4.988318 5.002628 5.857452 5.867525
28 C 6.055619 5.525343 5.223034 6.547958 6.091026
29 C 7.422389 6.741008 6.307683 7.687261 7.008293
30 C 5.553024 5.273021 4.837029 6.476744 5.846723
31 C 8.225418 7.585883 6.957197 8.614411 7.626821
32 H 7.976831 7.183300 6.845291 7.990851 7.446001
33 C 6.586675 6.313500 5.653243 7.549584 6.569813
34 O 4.264422 4.307240 4.085975 5.591287 5.287060
35 C 7.874506 7.412343 6.680813 8.566010 7.438679
36 H 9.285248 8.567265 7.902217 9.542487 8.476766
37 H 6.577816 6.483677 5.760674 7.780958 6.713768
38 C 4.171595 4.592783 4.276345 5.958541 5.529026
39 C 9.066613 8.646062 7.790219 9.823849 8.481565
40 H 5.040120 5.656155 5.369798 7.020057 6.613062
41 H 3.272192 4.095930 4.046174 5.446527 5.377527
42 H 4.493369 4.611659 3.978200 5.960574 5.101607
43 H 9.735637 9.105461 8.162284 10.204812 8.700592
44 O 8.858584 8.552387 7.609767 9.781763 8.313278
45 C 10.030340 9.822089 9.093594 11.034515 9.882776
46 H 9.334422 9.213593 8.346688 10.484213 9.130413
47 O 10.628253 10.355594 9.700405 11.511998 10.465171
48 O 10.293095 10.286660 9.566511 11.560258 10.424198
21 22 23 24 25
21 H 0.000000
22 S 3.625110 0.000000
23 H 4.357188 2.466436 0.000000
24 H 2.650298 2.463299 4.574144 0.000000
25 O 3.683549 4.785723 3.813534 5.381822 0.000000
26 H 4.048246 5.946385 5.502021 5.874208 1.837994
27 O 4.711562 6.619476 6.344678 6.372756 2.752086
28 C 4.675487 7.144003 7.187040 6.420593 3.746914
29 C 5.751315 8.095856 8.350498 7.182179 5.005236
30 C 4.064101 7.102157 7.200766 6.148737 3.985133
31 C 6.246791 8.903780 9.368046 7.649683 6.145127
32 H 6.425483 8.370066 8.579491 7.636032 5.264025
33 C 4.734970 8.005435 8.355453 6.682753 5.343630
34 O 3.349175 6.443771 6.259810 5.772280 3.195028
35 C 5.814677 8.873694 9.383678 7.427639 6.301838
36 H 7.216888 9.739276 10.296330 8.423882 7.104476
37 H 4.745910 8.234235 8.617558 6.792208 5.856867
38 C 3.383620 6.801404 6.662949 5.965160 4.169259
39 C 6.850670 10.023143 10.693075 8.337282 7.754362
40 H 4.458398 7.896831 7.683251 7.010332 5.008693
41 H 3.313203 6.473842 6.054590 5.960492 3.902494
42 H 2.951442 6.552191 6.788474 5.372777 4.714243
43 H 7.274641 10.240506 11.104069 8.446211 8.287721
44 O 6.589218 9.949551 10.696900 8.120122 8.048204
45 C 8.151132 11.376819 11.840423 9.813739 8.639097
46 H 7.306853 10.752939 11.366541 8.988465 8.596022
47 O 8.828255 11.872327 12.270570 10.424326 8.906543
48 O 8.565482 11.963473 12.367457 10.368047 9.233850
26 27 28 29 30
26 H 0.000000
27 O 0.981880 0.000000
28 C 1.959357 1.362300 0.000000
29 C 3.208834 2.375404 1.395356 0.000000
30 C 2.522548 2.432149 1.411471 2.412675 0.000000
31 C 4.381533 3.661360 2.430254 1.397088 2.789230
32 H 3.529835 2.576454 2.133949 1.086315 3.390313
33 C 3.902871 3.693690 2.433800 2.781751 1.394617
34 O 2.293941 2.723637 2.348610 3.629754 1.375474
35 C 4.671406 4.189019 2.827267 2.427762 2.433487
36 H 5.326947 4.527444 3.408771 2.153657 3.874181
37 H 4.634339 4.588026 3.421991 3.864117 2.162462
38 C 3.657739 4.147470 3.660850 4.811744 2.400895
39 C 6.172260 5.709644 4.347950 3.828312 3.823568
40 H 4.307772 4.658906 4.025075 5.030298 2.717998
41 H 3.870639 4.554127 4.363076 5.631271 3.275449
42 H 4.232938 4.674711 4.042184 5.056555 2.731779
43 H 6.690985 6.155258 4.821719 4.075848 4.509731
44 O 6.667382 6.392618 5.058322 4.856969 4.180168
45 C 6.971922 6.438649 5.129192 4.513960 4.700855
46 H 7.194673 6.916796 5.590563 5.394149 4.680192
47 O 7.140124 6.471068 5.246665 4.385812 5.141104
48 O 7.668060 7.246793 5.953933 5.547664 5.290891
31 32 33 34 35
31 C 0.000000
32 H 2.166232 0.000000
33 C 2.408360 3.867959 0.000000
34 O 4.161760 4.481321 2.455454 0.000000
35 C 1.397599 3.416298 1.402586 3.722273 0.000000
36 H 1.085055 2.495775 3.393435 5.246258 2.150679
37 H 3.379896 4.950358 1.082631 2.747154 2.136593
38 C 5.047412 5.757379 2.845076 1.424116 4.247157
39 C 2.542921 4.707380 2.534621 4.989843 1.520854
40 H 5.085708 6.017695 2.823182 2.090187 4.156135
41 H 6.021566 6.496380 3.909739 2.015620 5.307087
42 H 5.115957 6.043547 2.840124 2.091039 4.182087
43 H 2.719710 4.803222 3.332012 5.741958 2.141749
44 O 3.729797 5.834051 2.792487 5.073812 2.441881
45 C 3.258847 5.275837 3.514910 5.834703 2.561216
46 H 4.251363 6.364029 3.301447 5.513739 2.985351
47 O 3.189851 4.929904 4.168686 6.367349 3.033735
48 O 4.373769 6.382391 4.046902 6.234749 3.444484
36 37 38 39 40
36 H 0.000000
37 H 4.274807 0.000000
38 C 6.112022 2.556878 0.000000
39 C 2.742860 2.699440 5.201944 0.000000
40 H 6.102474 2.352434 1.096254 4.932516 0.000000
41 H 7.099225 3.639755 1.089929 6.291661 1.785711
42 H 6.140061 2.347046 1.096324 4.967889 1.785222
43 H 2.571783 3.601209 6.054316 1.101810 5.903797
44 O 4.096016 2.390686 4.902484 1.417579 4.583791
45 C 3.215307 3.648786 6.027874 1.575783 5.517079
46 H 4.562102 2.809588 5.240558 1.857063 4.721881
47 O 2.830451 4.553373 6.783244 2.427995 6.313827
48 O 4.456167 3.855714 6.155739 2.382442 5.477050
41 42 43 44 45
41 H 0.000000
42 H 1.785909 0.000000
43 H 7.138347 5.729343 0.000000
44 O 5.962332 4.467718 2.070943 0.000000
45 C 7.087090 5.994025 2.163174 2.422118 0.000000
46 H 6.274744 4.922166 2.621455 0.990225 2.131354
47 O 7.821401 6.860771 2.671213 3.569687 1.248520
48 O 7.172666 6.108868 3.091243 2.524304 1.268505
46 47 48
46 H 0.000000
47 O 3.376351 0.000000
48 O 1.759952 2.267631 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.32D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.949272 4.453326 0.110927
2 6 0 1.186868 3.187655 -0.427688
3 6 0 2.499841 2.735819 -0.587842
4 6 0 3.573193 3.559893 -0.234694
5 6 0 3.330960 4.830597 0.290196
6 6 0 2.019373 5.277824 0.466931
7 1 0 -0.071696 4.799490 0.241149
8 1 0 0.369093 2.534406 -0.711723
9 1 0 4.589838 3.204119 -0.373616
10 1 0 4.166513 5.468497 0.562103
11 1 0 1.832498 6.265611 0.877240
12 7 0 2.738014 1.457733 -1.193966
13 1 0 3.295409 1.474590 -2.038787
14 6 0 2.791921 0.311367 -0.429698
15 7 0 3.284875 -0.791234 -1.080607
16 1 0 3.644532 -0.698627 -2.020974
17 6 0 3.414130 -2.054518 -0.439626
18 6 0 2.381226 -3.049015 -0.435343
19 6 0 4.560654 -2.472161 0.184335
20 6 0 2.761206 -4.195160 0.200023
21 1 0 1.406906 -2.894001 -0.882977
22 16 0 4.391968 -4.082232 0.795992
23 1 0 5.483155 -1.923888 0.312081
24 1 0 2.192584 -5.100829 0.356661
25 8 0 2.388893 0.263761 0.739605
26 1 0 0.620157 0.498697 1.180739
27 8 0 -0.114723 0.658542 1.812000
28 6 0 -1.307284 0.189628 1.349640
29 6 0 -2.386728 0.105404 2.229826
30 6 0 -1.500912 -0.197542 0.006190
31 6 0 -3.632527 -0.356553 1.798044
32 1 0 -2.229255 0.405085 3.262044
33 6 0 -2.744349 -0.664193 -0.419319
34 8 0 -0.392034 -0.070262 -0.797624
35 6 0 -3.825278 -0.748564 0.470469
36 1 0 -4.463237 -0.400755 2.494686
37 1 0 -2.901520 -0.983776 -1.441696
38 6 0 -0.515391 -0.425382 -2.171225
39 6 0 -5.182270 -1.230329 -0.018893
40 1 0 -1.274321 0.184298 -2.675296
41 1 0 0.460761 -0.233806 -2.616612
42 1 0 -0.771336 -1.484751 -2.290204
43 1 0 -5.612387 -1.896283 0.746280
44 8 0 -5.097642 -1.910747 -1.259619
45 6 0 -6.194874 -0.035110 -0.189702
46 1 0 -5.667062 -1.315840 -1.809521
47 8 0 -6.510168 0.618264 0.826415
48 8 0 -6.596391 0.116701 -1.383370
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1711747 0.0868619
0.0642135
Leave Link 202 at Thu Oct 20 16:05:19 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2794.3560110791 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3882
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.25D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 263
GePol: Fraction of low-weight points (<1% of avg) = 6.77%
GePol: Cavity surface area = 490.546 Ang**2
GePol: Cavity volume = 542.436 Ang**3
Leave Link 301 at Thu Oct 20 16:05:20 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:05:20 2022, MaxMem= 27487764480 cpu:
6.7 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:05:21 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999991 -0.001325 -0.000118 -0.004143 Ang= -0.50 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84735810438
Leave Link 401 at Thu Oct 20 16:05:24 2022, MaxMem= 27487764480 cpu:
28.1 elap: 3.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45209772.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2661.
Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3600 2489.
Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3054.
Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3028 972.
E= -1732.79204833063
DIIS: error= 8.69D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79204833063 IErMin= 1 ErrMin= 8.69D-04
ErrMax= 8.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-04 BMatP= 8.03D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.69D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=9.61D-05 MaxDP=4.92D-03 OVMax= 6.89D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 9.61D-05 CP: 1.00D+00
E= -1732.79354119232 Delta-E= -0.001492861686 Rises=F Damp=F
DIIS: error= 1.18D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79354119232 IErMin= 2 ErrMin= 1.18D-04
ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 8.03D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
Coeff-Com: -0.647D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.646D-01 0.106D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.60D-05 MaxDP=1.07D-03 DE=-1.49D-03 OVMax= 2.36D-03
Cycle 3 Pass 1 IDiag 1:
RMSU= 1.39D-05 CP: 1.00D+00 1.08D+00
E= -1732.79354464049 Delta-E= -0.000003448174 Rises=F Damp=F
DIIS: error= 2.10D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79354464049 IErMin= 2 ErrMin= 1.18D-04
ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 1.34D-05
IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01
Coeff-Com: -0.497D-01 0.662D+00 0.388D+00
Coeff-En: 0.000D+00 0.427D+00 0.573D+00
Coeff: -0.203D-01 0.523D+00 0.498D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.18D-05 MaxDP=1.16D-03 DE=-3.45D-06 OVMax= 2.07D-03

Cycle 4 Pass 1 IDiag 1:

RMSU= 7.18D-06 CP: 1.00D+00 1.09D+00 3.29D-01
E= -1732.79355724491 Delta-E= -0.000012604416 Rises=F Damp=F
DIIS: error= 1.37D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79355724491 IErMin= 2 ErrMin= 1.18D-04
ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 1.34D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
Coeff-Com: -0.118D-01 0.131D+00 0.353D+00 0.528D+00
Coeff-En: 0.000D+00 0.000D+00 0.283D+00 0.717D+00
Coeff: -0.118D-01 0.130D+00 0.353D+00 0.529D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.47D-06 MaxDP=4.27D-04 DE=-1.26D-05 OVMax= 9.22D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.50D-06 CP: 1.00D+00 1.09D+00 5.76D-01 6.62D-01
E= -1732.79356274357 Delta-E= -0.000005498659 Rises=F Damp=F
DIIS: error= 1.35D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79356274357 IErMin= 5 ErrMin= 1.35D-05
ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 7.46D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-02 0.231D-01 0.176D+00 0.310D+00 0.493D+00
Coeff: -0.302D-02 0.231D-01 0.176D+00 0.310D+00 0.493D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.16D-07 MaxDP=6.40D-05 DE=-5.50D-06 OVMax= 8.08D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 4.66D-07 CP: 1.00D+00 1.09D+00 5.83D-01 6.96D-01 5.93D-01
E= -1732.79356287986 Delta-E= -0.000000136290 Rises=F Damp=F
DIIS: error= 3.77D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79356287986 IErMin= 6 ErrMin= 3.77D-06
ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.81D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.561D-03-0.127D-01 0.218D-01 0.548D-01 0.220D+00 0.715D+00
Coeff: 0.561D-03-0.127D-01 0.218D-01 0.548D-01 0.220D+00 0.715D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.48D-07 MaxDP=2.09D-05 DE=-1.36D-07 OVMax= 2.60D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.73D-07 CP: 1.00D+00 1.09D+00 5.86D-01 7.06D-01 6.61D-01
CP: 7.46D-01
E= -1732.79356288720 Delta-E= -0.000000007341 Rises=F Damp=F
DIIS: error= 1.51D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79356288720 IErMin= 7 ErrMin= 1.51D-06
ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.02D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.528D-03-0.913D-02 0.170D-02 0.130D-01 0.100D+00 0.431D+00
Coeff-Com: 0.463D+00
Coeff: 0.528D-03-0.913D-02 0.170D-02 0.130D-01 0.100D+00 0.431D+00
Coeff: 0.463D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.22D-08 MaxDP=8.75D-06 DE=-7.34D-09 OVMax= 1.05D-05

Cycle 8 Pass 1 IDiag 1:

RMSU= 6.19D-08 CP: 1.00D+00 1.09D+00 5.86D-01 7.07D-01 6.66D-01
CP: 8.17D-01 6.62D-01
E= -1732.79356288890 Delta-E= -0.000000001702 Rises=F Damp=F
DIIS: error= 3.43D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79356288890 IErMin= 8 ErrMin= 3.43D-07
ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 2.13D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.170D-03-0.257D-02-0.188D-02-0.667D-03 0.192D-01 0.113D+00
Coeff-Com: 0.213D+00 0.660D+00
Coeff: 0.170D-03-0.257D-02-0.188D-02-0.667D-03 0.192D-01 0.113D+00
Coeff: 0.213D+00 0.660D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.70D-08 MaxDP=2.20D-06 DE=-1.70D-09 OVMax= 2.73D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 2.16D-08 CP: 1.00D+00 1.09D+00 5.86D-01 7.07D-01 6.68D-01
CP: 8.27D-01 7.16D-01 8.28D-01
E= -1732.79356288894 Delta-E= -0.000000000043 Rises=F Damp=F
DIIS: error= 1.16D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79356288894 IErMin= 9 ErrMin= 1.16D-07
ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 9.89D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.143D-04-0.221D-04-0.137D-02-0.247D-02-0.475D-02-0.244D-02
Coeff-Com: 0.489D-01 0.374D+00 0.588D+00
Coeff: 0.143D-04-0.221D-04-0.137D-02-0.247D-02-0.475D-02-0.244D-02
Coeff: 0.489D-01 0.374D+00 0.588D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=6.95D-07 DE=-4.32D-11 OVMax= 9.19D-07

Cycle 10 Pass 1 IDiag 1:

RMSU= 5.96D-09 CP: 1.00D+00 1.09D+00 5.86D-01 7.07D-01 6.69D-01
CP: 8.30D-01 7.30D-01 9.00D-01 6.81D-01
E= -1732.79356288897 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 2.75D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1732.79356288897 IErMin=10 ErrMin= 2.75D-08
ErrMax= 2.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 2.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.603D-05 0.194D-03-0.547D-03-0.120D-02-0.390D-02-0.101D-01
Coeff-Com: 0.783D-02 0.137D+00 0.296D+00 0.575D+00
Coeff: -0.603D-05 0.194D-03-0.547D-03-0.120D-02-0.390D-02-0.101D-01
Coeff: 0.783D-02 0.137D+00 0.296D+00 0.575D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.96D-09 MaxDP=1.38D-07 DE=-2.46D-11 OVMax= 3.05D-07

Error on total polarization charges = 0.01273

SCF Done: E(RB3LYP) = -1732.79356289 A.U. after 10 cycles
NFock= 10 Conv=0.30D-08 -V/T= 2.0079
KE= 1.719272521028D+03 PE=-9.672335913235D+03 EE= 3.425913818239D+03
Leave Link 502 at Thu Oct 20 16:06:59 2022, MaxMem= 27487764480 cpu:
746.5 elap: 94.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 282
Leave Link 701 at Thu Oct 20 16:07:02 2022, MaxMem= 27487764480 cpu:
27.6 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:07:02 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:07:32 2022, MaxMem= 27487764480 cpu:
229.2 elap: 29.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28525484D+01-9.13695442D-02-2.56296804D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000002669 -0.000001778 -0.000023986
2 6 -0.001172458 0.001763943 0.001537858
3 6 0.001789269 -0.001746490 -0.003262219
4 6 -0.000023853 -0.000047720 -0.000023347
5 6 0.000013535 0.000013630 -0.000008146
6 6 -0.000003750 -0.000019173 0.000022767
7 1 -0.000003708 0.000006710 0.000011454
8 1 -0.000025494 0.000012447 -0.000038974
9 1 -0.000002761 0.000009854 0.000006909
10 1 0.000004174 0.000004027 -0.000002331
11 1 0.000001504 0.000003221 0.000003557
12 7 -0.000674789 -0.001533693 0.003920450
13 1 0.000065537 -0.000073709 -0.000023773
14 6 -0.000142354 0.002157917 -0.003222870
15 7 0.000402143 -0.000349701 0.001820380
16 1 -0.000036554 -0.000030465 0.000056954
17 6 -0.000717941 -0.001159799 -0.001249297
18 6 0.000400975 0.000998774 0.000431360
19 6 0.000007433 -0.000018386 -0.000037361
20 6 0.000052573 -0.000004156 -0.000036307
21 1 -0.000027259 -0.000027161 0.000065884
22 16 -0.000015730 -0.000016337 0.000034664
23 1 -0.000005573 0.000011030 0.000018280
24 1 -0.000007988 0.000000251 0.000015204
25 8 0.000091866 0.000108366 0.000038104
26 1 0.000056005 -0.000058266 0.000035404
27 8 -0.000102028 -0.000005332 0.000032289
28 6 0.000050984 -0.000113582 -0.000063259
29 6 0.000029495 0.000063025 -0.000095116
30 6 0.000051813 -0.000051684 0.000097104
31 6 -0.000003091 0.000056400 0.000133908
32 1 -0.000010651 -0.000005696 0.000010217
33 6 -0.000036681 0.000169336 -0.000069843
34 8 -0.000040296 0.000061072 -0.000020358
35 6 -0.000083659 -0.000152468 -0.000055162
36 1 0.000010035 0.000016514 0.000048381
37 1 0.000015398 0.000005762 0.000018080
38 6 0.000075614 -0.000041719 -0.000050583
39 6 0.000303969 0.000225736 0.000055112
40 1 -0.000012547 -0.000012437 0.000017591
41 1 0.000010371 0.000004336 -0.000023950
42 1 -0.000022620 0.000010870 0.000009228
43 1 0.000009795 -0.000066469 0.000015328
44 8 -0.000101093 -0.000188173 -0.000200374
45 6 -0.000119378 0.000148476 0.000007238
46 1 -0.000030436 -0.000001627 0.000068647
47 8 -0.000005542 -0.000091811 -0.000039115
48 8 -0.000011589 -0.000033867 0.000014023
-------------------------------------------------------------------
Cartesian Forces: Max 0.003920450 RMS 0.000676377
Leave Link 716 at Thu Oct 20 16:07:32 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:07:32 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.457921 1.416488 -0.461260
2 6 0 3.183927 0.986989 -0.836689
3 6 0 2.554742 -0.033349 -0.117889
4 6 0 3.210589 -0.641346 0.957311
5 6 0 4.490548 -0.218325 1.320148
6 6 0 5.114523 0.812981 0.614086
7 1 0 4.941864 2.214511 -1.016334
8 1 0 2.659482 1.441968 -1.669907
9 1 0 2.717803 -1.441113 1.502258
10 1 0 4.997624 -0.693163 2.154652
11 1 0 6.109214 1.142392 0.898827
12 7 0 1.269926 -0.508489 -0.543483
13 1 0 1.227488 -1.491236 -0.782807
14 6 0 0.110146 0.075718 -0.080198
15 7 0 -1.036093 -0.629389 -0.347385
16 1 0 -0.974153 -1.541608 -0.778935
17 6 0 -2.319333 -0.172674 0.062465
18 6 0 -3.156432 0.665259 -0.745782
19 6 0 -2.910467 -0.538391 1.243588
20 6 0 -4.359380 0.926322 -0.157215
21 1 0 -2.853866 1.049956 -1.712268
22 16 0 -4.493825 0.144296 1.391279
23 1 0 -2.502320 -1.166599 2.022503
24 1 0 -5.178243 1.524815 -0.530548
25 8 0 0.093768 1.171413 0.495369
26 1 0 0.564261 2.732724 -0.351606
27 8 0 0.810633 3.683053 -0.367041
28 6 0 0.527113 4.273184 -1.561665
29 6 0 0.574116 5.664638 -1.655649
30 6 0 0.205021 3.529821 -2.717387
31 6 0 0.303294 6.313705 -2.862739
32 1 0 0.822281 6.229193 -0.761339
33 6 0 -0.070634 4.181904 -3.919073
34 8 0 0.194328 2.165526 -2.542604
35 6 0 -0.024049 5.580875 -4.007065
36 1 0 0.359067 7.395941 -2.918127
37 1 0 -0.338865 3.625437 -4.808121
38 6 0 -0.104287 1.347191 -3.669258
39 6 0 -0.297142 6.272587 -5.333686
40 1 0 0.618948 1.501374 -4.478500
41 1 0 -0.040678 0.318457 -3.314845
42 1 0 -1.113697 1.542125 -4.050132
43 1 0 -0.913741 7.164954 -5.140447
44 8 0 -0.953746 5.422706 -6.259544
45 6 0 1.032295 6.786102 -6.005743
46 1 0 -0.272455 5.409550 -6.977900
47 8 0 1.701436 7.649754 -5.401522
48 8 0 1.265500 6.250073 -7.131589
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395878 0.000000
3 C 2.417027 1.397726 0.000000
4 C 2.793359 2.422936 1.398517 0.000000
5 C 2.418076 2.794993 2.418577 1.396027 0.000000
6 C 1.397038 2.421204 2.793661 2.420297 1.396948
7 H 1.085887 2.151610 3.399770 3.879240 3.403164
8 H 2.166992 1.084574 2.143896 3.397968 3.879407
9 H 3.879342 3.403472 2.152502 1.086017 2.161249
10 H 3.403660 3.880790 3.401099 2.151698 1.085815
11 H 2.156788 3.404919 3.879478 3.403993 2.156187
12 N 3.724997 2.446594 1.434448 2.456869 3.732254
13 H 4.358204 3.157872 2.080662 2.771825 4.085374
14 C 4.565744 3.294059 2.447318 3.347141 4.608183
15 N 5.863682 4.545401 3.647195 4.442599 5.787349
16 H 6.193437 4.866905 3.894216 4.619208 6.001681
17 C 6.980751 5.695539 4.879400 5.621427 6.925195
18 C 7.656609 6.349167 5.787902 6.719130 7.970263
19 C 7.811607 6.617853 5.654838 6.128612 7.408328
20 C 8.836147 7.574090 6.980515 7.810517 9.045111
21 H 7.427085 6.101275 5.741832 6.838478 8.046397
22 S 9.229525 8.038772 7.210509 7.756517 8.991969
23 H 7.828561 6.719101 5.607085 5.835054 7.091736
24 H 9.637021 8.385038 7.899191 8.790818 9.997456
25 O 4.474487 3.370085 2.807834 3.635115 4.684368
26 H 4.111580 3.185207 3.415816 4.483376 5.188370
27 O 4.295219 3.622410 4.112862 5.119973 5.622200
28 C 4.982253 4.287578 4.974132 6.139941 6.647354
29 C 5.878544 5.418690 6.225322 7.317375 7.668315
30 C 5.257703 4.344756 4.997475 6.319452 6.979687
31 C 6.856440 6.385674 7.272435 8.450910 8.814594
32 H 6.039044 5.750109 6.529539 7.474094 7.704496
33 C 6.333388 5.504611 6.253795 7.603241 8.222885
34 O 4.803256 3.638241 4.035572 5.406085 6.249888
35 C 7.071273 6.437871 7.300367 8.592085 9.076976
36 H 7.654454 7.306633 8.237516 9.367400 9.644126
37 H 6.839869 5.928216 6.614979 8.002766 8.697897
38 C 5.577615 4.354944 4.646347 6.028915 6.961143
39 C 8.362586 7.763914 8.666176 9.984151 10.455975
40 H 5.557260 4.484027 5.011746 6.391861 7.181293
41 H 5.439302 4.121440 4.132856 5.453739 6.504099
42 H 6.628628 5.394809 5.603757 6.967171 7.959061
43 H 9.153928 8.572075 9.437798 10.729914 11.200823
44 O 8.885720 8.136540 8.932969 10.305212 10.904737
45 C 8.444463 8.060915 9.137263 10.411343 10.709351
46 H 8.988192 8.319862 9.202062 10.569414 11.100306
47 O 8.417720 8.211451 9.363492 10.557208 10.717587
48 O 8.834499 8.426516 9.504500 10.803024 11.120835
6 7 8 9 10
6 C 0.000000
7 H 2.156934 0.000000
8 H 3.411667 2.496648 0.000000
9 H 3.407941 4.965213 4.286979 0.000000
10 H 2.157657 4.302654 4.965173 2.486489 0.000000
11 H 1.085817 2.485958 4.311472 4.305844 2.486361
12 N 4.226959 4.595808 2.646503 2.674171 4.605407
13 H 4.729669 5.252018 3.382490 2.728566 4.845566
14 C 5.105818 5.366218 3.300444 3.406585 5.428920
15 N 6.390223 6.653664 4.438115 4.262841 6.532228
16 H 6.675071 7.011708 4.785275 4.341023 6.707302
17 C 7.519177 7.719290 5.513327 5.390239 7.627975
18 C 8.383303 8.249593 5.939877 6.633033 8.760506
19 C 8.162289 8.622345 6.590494 5.706071 7.961903
20 C 9.505924 9.429245 7.198510 7.644940 9.773483
21 H 8.304415 7.912897 5.527430 6.897979 8.923981
22 S 9.662895 9.955633 7.888258 7.384675 9.558853
23 H 7.994916 8.722518 6.861684 5.253161 7.516033
24 H 10.380652 10.155207 7.920539 8.676207 10.755370
25 O 5.034933 5.184336 3.368161 3.837275 5.502515
26 H 5.032182 4.458006 2.791759 5.049304 6.137812
27 O 5.265301 4.432298 3.184048 5.778292 6.560571
28 C 6.144202 4.901586 3.546054 6.843971 7.645984
29 C 7.021792 5.602617 4.709553 8.065945 8.631769
30 C 6.525576 5.202048 3.388322 6.987823 8.033642
31 C 8.092849 6.459794 5.541507 9.220643 9.813621
32 H 7.046310 5.757921 5.207526 8.218909 8.593923
33 C 7.667139 6.117325 4.474319 8.293644 9.292128
34 O 6.000199 4.987083 2.713323 5.978016 7.301230
35 C 8.395997 6.703519 5.458406 9.336954 10.126574
36 H 8.855860 7.173985 6.503827 10.158591 10.615221
37 H 8.188386 6.652403 4.858602 8.650666 9.777966
38 C 6.772620 5.766619 3.412449 6.517929 8.006901
39 C 9.719537 7.909153 6.745353 10.738770 11.516572
40 H 6.827775 5.584153 3.472104 6.988054 8.245454
41 H 6.500550 5.805506 3.355438 5.823211 7.504882
42 H 7.815197 6.806310 4.462329 7.376255 8.991335
43 H 10.478653 8.706509 7.587170 11.462026 12.243885
44 O 10.262565 8.517158 7.068696 10.992627 11.984212
45 C 9.806370 7.815266 7.071561 11.264905 11.758201
46 H 10.382015 8.540356 7.246569 11.304261 12.182789
47 O 9.725131 7.698839 7.306122 11.460325 11.728806
48 O 10.216282 8.197424 7.408848 11.653619 12.180786
11 12 13 14 15
11 H 0.000000
12 N 5.312662 0.000000
13 H 5.796131 1.012359 0.000000
14 C 6.171313 1.378775 2.048770 0.000000
15 N 7.466437 2.317498 2.460929 1.372017 0.000000
16 H 7.758404 2.481665 2.202221 2.068738 1.011046
17 C 8.571424 3.655506 3.877246 2.446307 1.422417
18 C 9.422558 4.583804 4.885755 3.385424 2.516083
19 C 9.181424 4.546450 4.704983 3.354645 2.460235
20 C 10.523942 5.822110 6.119562 4.550397 3.674321
21 H 9.336122 4.560753 4.896837 3.521102 2.826200
22 S 10.661292 6.114757 6.335222 4.833891 3.946828
23 H 8.986245 4.609472 4.678314 3.576266 2.838095
24 H 11.384026 6.761166 7.084744 5.501795 4.672424
25 O 6.029031 2.298832 3.163662 1.237777 2.286856
26 H 5.902478 3.322685 4.297400 2.709163 3.723568
27 O 6.011019 4.220320 5.207677 3.685896 4.691262
28 C 6.856802 4.944983 5.858812 4.470719 5.287089
29 C 7.590347 6.310987 7.238458 5.825233 6.627149
30 C 7.323682 4.708273 5.477140 4.346792 4.945332
31 C 8.637162 7.270190 8.130029 6.833178 7.505167
32 H 7.522191 6.756049 7.731086 6.231882 7.117940
33 C 8.404839 5.932242 6.611036 5.624092 6.069399
34 O 6.919257 3.507670 4.187626 3.230762 3.760914
35 C 9.021353 7.123982 7.872543 6.763508 7.279070
36 H 9.313443 8.303530 9.181267 7.855028 8.541728
37 H 8.961723 6.153429 6.696040 5.929196 6.203856
38 C 7.714722 3.886190 4.261677 3.813656 3.976175
39 C 10.305558 8.448949 9.127538 8.134261 8.546726
40 H 7.693344 4.466283 4.794183 4.651498 4.934108
41 H 7.500338 3.175212 3.360722 3.247247 3.270334
42 H 8.764840 4.709911 5.035657 4.405510 4.293231
43 H 11.048347 9.207725 9.924894 8.769934 9.150967
44 O 10.929262 8.532124 9.085980 8.240538 8.460984
45 C 10.261562 9.116129 9.789356 8.999539 9.554305
46 H 10.998962 8.877153 9.394140 8.727797 9.000870
47 O 10.073166 9.504929 10.252554 9.392269 10.078818
48 O 10.678837 9.438290 10.011810 9.443496 9.932258
16 17 18 19 20
16 H 0.000000
17 C 2.095577 0.000000
18 C 3.103821 1.433922 0.000000
19 C 2.974282 1.370489 2.338133 0.000000
20 C 4.235206 2.327626 1.364422 2.491381 0.000000
21 H 3.334762 2.220412 1.083344 3.356060 2.167959
22 S 4.465444 2.568002 2.574307 1.730577 1.739964
23 H 3.213095 2.205248 3.383337 1.080712 3.546852
24 H 5.209512 3.377351 2.207460 3.542201 1.080791
25 O 3.181946 2.795895 3.515743 3.536763 4.507378
26 H 4.562810 4.114353 4.274733 5.031756 5.248153
27 O 5.536442 4.984756 4.998813 5.853315 5.862817
28 C 6.056258 5.523197 5.220277 6.545048 6.087017
29 C 7.422650 6.737816 6.303858 7.682803 7.002594
30 C 5.555847 5.273368 4.836560 6.476569 5.845207
31 C 8.226789 7.583410 6.953859 8.610540 7.621305
32 H 7.975765 7.178600 6.840158 7.984569 7.438752
33 C 6.590554 6.314400 5.653204 7.549762 6.568389
34 O 4.268339 4.309531 4.087415 5.593404 5.287907
35 C 7.877390 7.411661 6.679151 8.564238 7.435139
36 H 9.286194 8.563976 7.898094 9.537471 8.470085
37 H 6.583030 6.486178 5.762286 7.782916 6.714215
38 C 4.178013 4.598062 4.281043 5.963734 5.533298
39 C 9.070046 8.645756 7.788872 9.822394 8.478218
40 H 5.048217 5.661828 5.374548 7.025647 6.617245
41 H 3.280558 4.103621 4.053182 5.454282 5.384358
42 H 4.497734 4.616011 3.982511 5.964932 5.105730
43 H 9.738103 9.104217 8.160195 10.202174 8.696296
44 O 8.862232 8.552245 7.608331 9.780615 8.309887
45 C 10.034745 9.822480 9.092708 11.033874 9.879902
46 H 9.340136 9.215079 8.346551 10.484750 9.128200
47 O 10.630532 10.354328 9.698348 11.509685 10.461395
48 O 10.299638 10.288689 9.566721 11.561381 10.422259
21 22 23 24 25
21 H 0.000000
22 S 3.625148 0.000000
23 H 4.357203 2.466370 0.000000
24 H 2.650411 2.463267 4.574095 0.000000
25 O 3.684693 4.785774 3.812888 5.382517 0.000000
26 H 4.045578 5.943218 5.499548 5.870895 1.837504
27 O 4.708651 6.614512 6.340718 6.367995 2.750633
28 C 4.673639 7.139847 7.184356 6.416215 3.747020
29 C 5.748874 8.089621 8.346200 7.175905 5.004666
30 C 4.064085 7.100851 7.200877 6.146694 3.987013
31 C 6.244862 8.897788 9.364401 7.643286 6.145239
32 H 6.422058 8.361862 8.573243 7.628285 5.262242
33 C 4.735553 8.004170 8.355951 6.680561 5.345781
34 O 3.350439 6.445122 6.262202 5.772642 3.198070
35 C 5.814050 8.870029 9.382213 7.423173 6.303106
36 H 7.214469 9.731799 10.291475 8.416201 7.104019
37 H 4.747909 8.234962 8.619836 6.791894 5.859728
38 C 3.387970 6.806177 6.668271 5.968926 4.173037
39 C 6.850356 10.019644 10.691951 8.332863 7.755815
40 H 4.462763 7.901672 7.689177 7.013865 5.012391
41 H 3.319243 6.481393 6.062372 5.966756 3.906832
42 H 2.955677 6.556535 6.792817 5.376645 4.717730
43 H 7.273905 10.235727 11.101632 8.440872 8.288548
44 O 6.588559 9.946299 10.696229 8.115499 8.049821
45 C 8.151046 11.373985 11.840257 9.809673 8.641182
46 H 7.307299 10.751095 11.367731 8.984780 8.599167
47 O 8.827157 11.868248 12.268488 10.419752 8.906561
48 O 8.566179 11.962008 12.369353 10.364537 9.237761
26 27 28 29 30
26 H 0.000000
27 O 0.981867 0.000000
28 C 1.959245 1.362264 0.000000
29 C 3.208854 2.375527 1.395416 0.000000
30 C 2.522170 2.431949 1.411391 2.412667 0.000000
31 C 4.381475 3.661453 2.430353 1.397033 2.789407
32 H 3.529838 2.576517 2.133921 1.086324 3.390243
33 C 3.902568 3.693564 2.433723 2.781599 1.394721
34 O 2.293259 2.723195 2.348448 3.629698 1.375487
35 C 4.671237 4.189056 2.827334 2.427751 2.433631
36 H 5.326794 4.527416 3.408789 2.153488 3.874391
37 H 4.633908 4.587794 3.421838 3.863930 2.162434
38 C 3.656976 4.147043 3.660881 4.811985 2.401167
39 C 6.172015 5.709677 4.348005 3.828400 3.823604
40 H 4.307026 4.658386 4.024834 5.030235 2.717987
41 H 3.869809 4.553546 4.363014 5.631390 3.275696
42 H 4.232276 4.674588 4.042698 5.057407 2.732427
43 H 6.690453 6.154877 4.821419 4.075351 4.509660
44 O 6.666640 6.392262 5.058103 4.856824 4.180027
45 C 6.972675 6.439954 5.130282 4.515632 4.701173
46 H 7.195365 6.917900 5.591623 5.395193 4.681168
47 O 7.139469 6.471032 5.246405 4.386696 5.139813
48 O 7.670180 7.249525 5.956287 5.550375 5.292406
31 32 33 34 35
31 C 0.000000
32 H 2.166189 0.000000
33 C 2.408369 3.867813 0.000000
34 O 4.161941 4.481140 2.455739 0.000000
35 C 1.397739 3.416333 1.402509 3.722491 0.000000
36 H 1.085086 2.495517 3.393607 5.246465 2.151053
37 H 3.379891 4.950177 1.082594 2.747399 2.136478
38 C 5.048055 5.757471 2.845898 1.424146 4.247897
39 C 2.543185 4.707584 2.534441 4.989953 1.520845
40 H 5.086143 6.017550 2.823778 2.090238 4.156684
41 H 6.022102 6.496299 3.910525 2.015750 5.307776
42 H 5.117200 6.044235 2.841405 2.090981 4.183382
43 H 2.719145 4.802709 3.331842 5.742028 2.141358
44 O 3.729921 5.833948 2.792361 5.073750 2.441929
45 C 3.260840 5.278071 3.514611 5.834830 2.561865
46 H 4.252474 6.365210 3.302162 5.514838 2.986122
47 O 3.191433 4.931755 4.166998 6.365653 3.033492
48 O 4.376411 6.385685 4.047572 6.236162 3.445782
36 37 38 39 40
36 H 0.000000
37 H 4.275031 0.000000
38 C 6.112796 2.557820 0.000000
39 C 2.743621 2.699141 5.202599 0.000000
40 H 6.103132 2.353231 1.096227 4.933055 0.000000
41 H 7.099856 3.640728 1.089930 6.292309 1.785635
42 H 6.141467 2.348424 1.096345 4.969058 1.785278
43 H 2.571400 3.601265 6.055244 1.101751 5.904528
44 O 4.096608 2.390582 4.903161 1.417970 4.585011
45 C 3.218464 3.647490 6.027664 1.575678 5.516491
46 H 4.563587 2.809878 5.241961 1.857117 4.723922
47 O 2.834365 4.550833 6.781127 2.428066 6.310810
48 O 4.459585 3.855023 6.156485 2.382187 5.477869
41 42 43 44 45
41 H 0.000000
42 H 1.785884 0.000000
43 H 7.139299 5.731053 0.000000
44 O 5.963078 4.468332 2.071088 0.000000
45 C 7.086793 5.994079 2.163174 2.422317 0.000000
46 H 6.276219 4.923057 2.620864 0.990135 2.131280
47 O 7.819022 6.859618 2.672515 3.570145 1.248490
48 O 7.173402 6.109069 3.090428 2.523896 1.268558
46 47 48
46 H 0.000000
47 O 3.376348 0.000000
48 O 1.759376 2.267660 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.38D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.952629 4.453191 0.110759
2 6 0 1.190269 3.187552 -0.427907
3 6 0 2.503228 2.735184 -0.586461
4 6 0 3.576593 3.558738 -0.232208
5 6 0 3.334316 4.829430 0.292709
6 6 0 2.022732 5.277116 0.468170
7 1 0 -0.068313 4.799728 0.240141
8 1 0 0.372485 2.534727 -0.713126
9 1 0 4.593215 3.202461 -0.369971
10 1 0 4.169808 5.466948 0.565687
11 1 0 1.835835 6.264859 0.878577
12 7 0 2.741640 1.457178 -1.192679
13 1 0 3.298494 1.474283 -2.037955
14 6 0 2.794109 0.310311 -0.429160
15 7 0 3.286500 -0.792543 -1.080078
16 1 0 3.647887 -0.699968 -2.019782
17 6 0 3.412734 -2.056461 -0.439885
18 6 0 2.378295 -3.049468 -0.438108
19 6 0 4.557670 -2.476405 0.185421
20 6 0 2.755548 -4.196638 0.196973
21 1 0 1.405024 -2.892612 -0.887299
22 16 0 4.385617 -4.086705 0.795526
23 1 0 5.480774 -1.929633 0.315261
24 1 0 2.185392 -5.101612 0.352066
25 8 0 2.390448 0.262991 0.739990
26 1 0 0.621325 0.496464 1.178297
27 8 0 -0.112586 0.655335 1.810909
28 6 0 -1.306015 0.188403 1.348886
29 6 0 -2.384522 0.102456 2.230147
30 6 0 -1.501282 -0.195523 0.004826
31 6 0 -3.630864 -0.358477 1.799017
32 1 0 -2.225540 0.399414 3.262931
33 6 0 -2.745484 -0.660893 -0.420192
34 8 0 -0.393084 -0.066911 -0.799737
35 6 0 -3.825338 -0.747237 0.470590
36 1 0 -4.460462 -0.404309 2.496928
37 1 0 -2.903951 -0.977827 -1.443153
38 6 0 -0.517717 -0.417757 -2.174352
39 6 0 -5.182881 -1.227622 -0.018569
40 1 0 -1.277154 0.193372 -2.675842
41 1 0 0.457945 -0.224753 -2.620200
42 1 0 -0.773615 -1.476828 -2.296243
43 1 0 -5.612433 -1.894293 0.746212
44 8 0 -5.098781 -1.907400 -1.260127
45 6 0 -6.195666 -0.032511 -0.188095
46 1 0 -5.669727 -1.312886 -1.808707
47 8 0 -6.508431 0.622223 0.827892
48 8 0 -6.599312 0.118382 -1.381217
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1711189 0.0868662
0.0642106
Leave Link 202 at Thu Oct 20 16:07:32 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2794.2049442024 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3872
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.19D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 253
GePol: Fraction of low-weight points (<1% of avg) = 6.53%
GePol: Cavity surface area = 490.684 Ang**2
GePol: Cavity volume = 542.484 Ang**3
Leave Link 301 at Thu Oct 20 16:07:33 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:07:37 2022, MaxMem= 27487764480 cpu:
23.5 elap: 4.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:07:37 2022, MaxMem= 27487764480 cpu:
2.3 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 1.000000 -0.000269 -0.000031 0.000335 Ang= -0.05 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:07:40 2022, MaxMem= 27487764480 cpu:
13.9 elap: 2.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 44977152.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2550.
Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3055 120.
Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2550.
Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1301 870.
E= -1732.79353469009
DIIS: error= 1.19D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79353469009 IErMin= 1 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=1.30D-05 MaxDP=4.69D-04 OVMax= 9.37D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.30D-05 CP: 1.00D+00
E= -1732.79356338121 Delta-E= -0.000028691122 Rises=F Damp=F
DIIS: error= 1.57D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79356338121 IErMin= 2 ErrMin= 1.57D-05
ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.48D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.756D-01 0.108D+01
Coeff: -0.756D-01 0.108D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.76D-06 MaxDP=8.01D-05 DE=-2.87D-05 OVMax= 1.42D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.35D-06 CP: 1.00D+00 1.09D+00
E= -1732.79356367339 Delta-E= -0.000000292181 Rises=F Damp=F
DIIS: error= 1.09D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79356367339 IErMin= 3 ErrMin= 1.09D-05
ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.90D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.416D-01 0.532D+00 0.510D+00
Coeff: -0.416D-01 0.532D+00 0.510D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=7.75D-07 MaxDP=5.83D-05 DE=-2.92D-07 OVMax= 9.33D-05

Cycle 4 Pass 1 IDiag 1:

RMSU= 6.27D-07 CP: 1.00D+00 1.09D+00 6.68D-01
E= -1732.79356374728 Delta-E= -0.000000073884 Rises=F Damp=F
DIIS: error= 6.04D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79356374728 IErMin= 4 ErrMin= 6.04D-06
ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 1.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.938D-02 0.106D+00 0.313D+00 0.590D+00
Coeff: -0.938D-02 0.106D+00 0.313D+00 0.590D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.79D-07 MaxDP=2.69D-05 DE=-7.39D-08 OVMax= 4.44D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.57D-07 CP: 1.00D+00 1.09D+00 7.77D-01 7.25D-01
E= -1732.79356376464 Delta-E= -0.000000017360 Rises=F Damp=F
DIIS: error= 1.91D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79356376464 IErMin= 5 ErrMin= 1.91D-06
ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 2.24D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.225D-02 0.197D-01 0.136D+00 0.321D+00 0.525D+00
Coeff: -0.225D-02 0.197D-01 0.136D+00 0.321D+00 0.525D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.22D-08 MaxDP=9.01D-06 DE=-1.74D-08 OVMax= 1.55D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 6.31D-08 CP: 1.00D+00 1.09D+00 7.88D-01 7.61D-01 6.09D-01
E= -1732.79356376568 Delta-E= -0.000000001044 Rises=F Damp=F
DIIS: error= 8.12D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79356376568 IErMin= 6 ErrMin= 8.12D-07
ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.813D-03-0.143D-01 0.126D-01 0.662D-01 0.339D+00 0.596D+00
Coeff: 0.813D-03-0.143D-01 0.126D-01 0.662D-01 0.339D+00 0.596D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.46D-08 MaxDP=3.22D-06 DE=-1.04D-09 OVMax= 5.81D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.76D-08 CP: 1.00D+00 1.10D+00 7.93D-01 7.70D-01 6.99D-01
CP: 6.08D-01
E= -1732.79356376594 Delta-E= -0.000000000262 Rises=F Damp=F
DIIS: error= 1.11D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79356376594 IErMin= 7 ErrMin= 1.11D-07
ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 3.55D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.528D-03-0.858D-02 0.100D-02 0.219D-01 0.161D+00 0.322D+00
Coeff-Com: 0.502D+00
Coeff: 0.528D-03-0.858D-02 0.100D-02 0.219D-01 0.161D+00 0.322D+00
Coeff: 0.502D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.62D-09 MaxDP=6.43D-07 DE=-2.62D-10 OVMax= 1.32D-06

Error on total polarization charges = 0.01274

SCF Done: E(RB3LYP) = -1732.79356377 A.U. after 7 cycles
NFock= 7 Conv=0.86D-08 -V/T= 2.0079
KE= 1.719271614735D+03 PE=-9.672034683924D+03 EE= 3.425764561221D+03
Leave Link 502 at Thu Oct 20 16:09:08 2022, MaxMem= 27487764480 cpu:
625.6 elap: 88.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 282
Leave Link 701 at Thu Oct 20 16:09:13 2022, MaxMem= 27487764480 cpu:
33.5 elap: 5.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:09:13 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:09:45 2022, MaxMem= 27487764480 cpu:
219.9 elap: 31.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28525617D+01-9.34519604D-02-2.56635552D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000002090 -0.000002548 -0.000002277
2 6 -0.001171287 0.001805089 0.001517745
3 6 0.001738302 -0.001803738 -0.003272231
4 6 -0.000014263 -0.000007790 0.000001989
5 6 0.000008051 0.000005920 -0.000003655
6 6 0.000001208 -0.000006305 0.000005121
7 1 0.000001693 0.000001076 0.000000876
8 1 -0.000011283 0.000001019 -0.000000529
9 1 -0.000000200 0.000005359 0.000000266
10 1 0.000003985 0.000000210 -0.000001703
11 1 0.000002113 0.000004315 0.000002684
12 7 -0.000700362 -0.001656256 0.003847089
13 1 0.000027615 0.000007961 -0.000005474
14 6 -0.000035830 0.002145180 -0.003164205
15 7 0.000454807 -0.000334922 0.001797872
16 1 -0.000003050 -0.000022016 0.000037777
17 6 -0.000775831 -0.001152703 -0.001238714
18 6 0.000442524 0.000964114 0.000473021
19 6 0.000002840 -0.000003303 -0.000014346
20 6 0.000019621 -0.000007653 -0.000017043
21 1 -0.000022393 -0.000010280 0.000047335
22 16 -0.000010784 -0.000002465 0.000017094
23 1 -0.000001129 0.000005500 0.000007416
24 1 -0.000003941 -0.000001890 0.000006981
25 8 0.000002866 0.000087979 -0.000016019
26 1 0.000066017 -0.000049262 0.000085034
27 8 -0.000073387 0.000047664 0.000004964
28 6 0.000036364 -0.000069558 -0.000049556
29 6 -0.000000263 0.000026998 -0.000019608
30 6 0.000015804 -0.000006702 0.000019313
31 6 0.000012005 0.000008882 0.000035991
32 1 -0.000003355 -0.000002132 0.000001874
33 6 0.000000730 0.000039432 -0.000007643
34 8 -0.000012042 0.000032795 -0.000018344
35 6 -0.000009418 -0.000070065 -0.000014558
36 1 0.000005400 -0.000001120 0.000021144
37 1 -0.000006105 -0.000014010 -0.000006191
38 6 0.000024435 0.000004111 -0.000055522
39 6 0.000089596 0.000096676 0.000005569
40 1 -0.000003637 0.000000301 0.000009864
41 1 0.000011817 0.000010199 -0.000002138
42 1 -0.000005184 0.000010064 -0.000001083
43 1 -0.000002507 -0.000008035 0.000001258
44 8 -0.000054722 -0.000037643 -0.000012424
45 6 -0.000027099 -0.000026151 0.000015855
46 1 0.000021363 -0.000008752 0.000001705
47 8 -0.000057771 -0.000041771 -0.000058495
48 8 0.000014598 0.000036226 0.000015924
-------------------------------------------------------------------
Cartesian Forces: Max 0.003847089 RMS 0.000672001
Leave Link 716 at Thu Oct 20 16:09:45 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:10:00 2022, MaxMem= 27487764480 cpu:
88.4 elap: 15.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.460187 1.412760 -0.456707
2 6 0 3.186056 0.985114 -0.833802
3 6 0 2.555030 -0.035155 -0.116525
4 6 0 3.209175 -0.645087 0.958609
5 6 0 4.489310 -0.223946 1.323032
6 6 0 5.115095 0.807389 0.618642
7 1 0 4.945544 2.210887 -1.010395
8 1 0 2.662871 1.441574 -1.667028
9 1 0 2.714898 -1.444754 1.502352
10 1 0 4.995095 -0.700229 2.157497
11 1 0 6.109866 1.135416 0.904705
12 7 0 1.270036 -0.508568 -0.543629
13 1 0 1.227038 -1.491338 -0.782985
14 6 0 0.110483 0.076474 -0.080843
15 7 0 -1.036151 -0.628207 -0.347284
16 1 0 -0.974717 -1.541385 -0.776881
17 6 0 -2.319074 -0.170649 0.062535
18 6 0 -3.156102 0.667168 -0.745991
19 6 0 -2.910157 -0.535603 1.243916
20 6 0 -4.358929 0.928682 -0.157430
21 1 0 -2.853617 1.051160 -1.712748
22 16 0 -4.493264 0.147677 1.391615
23 1 0 -2.502069 -1.163433 2.023170
24 1 0 -5.177781 1.527084 -0.530940
25 8 0 0.094890 1.172678 0.493919
26 1 0 0.567441 2.733782 -0.352698
27 8 0 0.813983 3.684055 -0.368797
28 6 0 0.529095 4.274026 -1.563255
29 6 0 0.573669 5.665639 -1.656801
30 6 0 0.207965 3.530563 -2.719085
31 6 0 0.300987 6.314808 -2.863375
32 1 0 0.821090 6.230213 -0.762292
33 6 0 -0.069745 4.182742 -3.920312
34 8 0 0.199696 2.166221 -2.544976
35 6 0 -0.025903 5.581740 -4.007818
36 1 0 0.354728 7.397193 -2.918047
37 1 0 -0.337589 3.626113 -4.809370
38 6 0 -0.097230 1.347891 -3.672122
39 6 0 -0.302182 6.273131 -5.334061
40 1 0 0.625623 1.504104 -4.481289
41 1 0 -0.031328 0.319114 -3.318261
42 1 0 -1.107123 1.540885 -4.052732
43 1 0 -0.920178 7.164197 -5.139673
44 8 0 -0.959197 5.421835 -6.258650
45 6 0 1.024914 6.788724 -6.008633
46 1 0 -0.278803 5.409145 -6.977819
47 8 0 1.693437 7.653858 -5.405937
48 8 0 1.257389 6.252615 -7.134598
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395884 0.000000
3 C 2.416983 1.397723 0.000000
4 C 2.793365 2.422979 1.398512 0.000000
5 C 2.418083 2.795036 2.418554 1.396033 0.000000
6 C 1.397052 2.421234 2.793615 2.420288 1.396934
7 H 1.085886 2.151629 3.399745 3.879245 3.403152
8 H 2.167038 1.084594 2.143926 3.398025 3.879471
9 H 3.879347 3.403507 2.152508 1.086017 2.161264
10 H 3.403661 3.880834 3.401090 2.151716 1.085816
11 H 2.156804 3.404947 3.879433 3.403983 2.156169
12 N 3.725067 2.446715 1.434485 2.456749 3.732178
13 H 4.358153 3.158029 2.080433 2.770950 4.084606
14 C 4.565837 3.294195 2.447354 3.347090 4.608171
15 N 5.864065 4.546046 3.647128 4.441671 5.786545
16 H 6.194164 4.868106 3.894086 4.617383 6.000072
17 C 6.981059 5.696109 4.879273 5.620461 6.924289
18 C 7.658163 6.350730 5.788481 6.718961 7.970399
19 C 7.810903 6.617650 5.654159 6.126958 7.406450
20 C 8.837460 7.575450 6.980936 7.810153 9.044979
21 H 7.429679 6.103651 5.742949 6.838922 8.047386
22 S 9.229357 8.039013 7.210157 7.755227 8.990520
23 H 7.826850 6.718133 5.605850 5.832691 7.088879
24 H 9.638933 8.386848 7.899917 8.790798 9.997798
25 O 4.474053 3.369470 2.807808 3.635792 4.684966
26 H 4.112103 3.185348 3.416621 4.484980 5.190114
27 O 4.296663 3.623153 4.114292 5.122541 5.625191
28 C 4.986459 4.290511 4.976593 6.143313 6.651744
29 C 5.884915 5.423026 6.228747 7.321989 7.674559
30 C 5.261639 4.347716 4.999638 6.322085 6.983191
31 C 6.864479 6.391278 7.276533 8.456079 8.821755
32 H 6.045185 5.754063 6.532870 7.478917 7.711068
33 C 6.339531 5.509230 6.256908 7.606782 8.227791
34 O 4.804202 3.638884 4.036215 5.406989 6.251014
35 C 7.079250 6.443604 7.304306 8.596773 9.083562
36 H 7.663317 7.312678 8.241944 9.373078 9.652112
37 H 6.845675 5.932630 6.617773 8.005765 8.702199
38 C 5.577917 4.355185 4.646458 6.028927 6.961220
39 C 8.372093 7.770667 8.670687 9.989448 10.463617
40 H 5.559630 4.486572 5.014289 6.394236 7.183618
41 H 5.436751 4.119180 4.131085 5.451804 6.501744
42 H 6.628933 5.394606 5.602588 6.965806 7.958236
43 H 9.162834 8.578039 9.441385 10.734315 11.207755
44 O 8.894096 8.142272 8.936119 10.308817 10.910681
45 C 8.457303 8.070397 9.144589 10.419933 10.720676
46 H 8.997445 8.326238 9.205888 10.573865 11.107238
47 O 8.432146 8.222194 9.372360 10.567753 10.731063
48 O 8.847392 8.436016 9.511744 10.811465 11.132055
6 7 8 9 10
6 C 0.000000
7 H 2.156922 0.000000
8 H 3.411727 2.496719 0.000000
9 H 3.407937 4.965218 4.287023 0.000000
10 H 2.157635 4.302626 4.965237 2.486529 0.000000
11 H 1.085819 2.485938 4.311533 4.305840 2.486321
12 N 4.226949 4.595940 2.646709 2.673968 4.605309
13 H 4.729238 5.252188 3.383064 2.727392 4.844641
14 C 5.105846 5.366340 3.300631 3.406409 5.428892
15 N 6.389975 6.654386 4.439424 4.261253 6.531083
16 H 6.674581 7.013099 4.787739 4.337914 6.704981
17 C 7.518822 7.719946 5.514564 5.388626 7.626689
18 C 8.384187 8.251646 5.942092 6.632037 8.760253
19 C 8.160837 8.621900 6.591013 5.703910 7.959569
20 C 9.506530 9.431056 7.200528 7.643762 9.772921
21 H 8.306333 7.916135 5.530475 6.897450 8.924597
22 S 9.661950 9.955782 7.889216 7.382798 9.556907
23 H 7.992373 8.720981 6.861503 5.250442 7.512661
24 H 10.381850 10.157716 7.922994 8.675280 10.755279
25 O 5.035022 5.183598 3.366975 3.838272 5.503388
26 H 5.033453 4.458001 2.790715 5.051034 6.139839
27 O 5.267808 4.433021 3.183160 5.780947 6.563977
28 C 6.148954 4.905835 3.547753 6.846906 7.650644
29 C 7.028853 5.609496 4.712493 8.069869 8.638411
30 C 6.529627 5.206326 3.390761 6.989923 8.037242
31 C 8.101342 6.468974 5.546003 9.224822 9.821128
32 H 7.053543 5.764344 5.209776 8.223152 8.601075
33 C 7.673179 6.124456 4.478670 8.296279 9.297084
34 O 6.001338 4.987987 2.713510 5.978817 7.302441
35 C 8.404071 6.712860 5.463495 9.340534 10.133344
36 H 8.865369 7.184184 6.508607 10.163186 10.623671
37 H 8.193918 6.659323 4.863053 8.652699 9.782228
38 C 6.772823 5.767073 3.412820 6.517831 8.006936
39 C 9.729126 7.920514 6.751490 10.742675 11.524423
40 H 6.830086 5.586445 3.474817 6.990336 8.247718
41 H 6.497945 5.802957 3.353385 5.821623 7.502527
42 H 7.815098 6.807312 4.462544 7.374337 8.990361
43 H 10.487693 8.717392 7.592491 11.464916 12.251054
44 O 10.270700 8.527622 7.074238 10.994643 11.990195
45 C 9.819711 7.830091 7.079862 11.272138 11.769980
46 H 10.391175 8.551772 7.252556 11.307143 12.189850
47 O 9.740504 7.715110 7.315170 11.469637 11.742965
48 O 10.229619 8.212425 7.417265 11.660649 12.192437
11 12 13 14 15
11 H 0.000000
12 N 5.312655 0.000000
13 H 5.795700 1.012411 0.000000
14 C 6.171325 1.378771 2.048837 0.000000
15 N 7.466150 2.317621 2.461068 1.371983 0.000000
16 H 7.757854 2.481941 2.202331 2.068718 1.011049
17 C 8.571002 3.655590 3.877374 2.446297 1.422392
18 C 9.423493 4.584104 4.885942 3.385546 2.516179
19 C 9.179770 4.546434 4.705118 3.354681 2.460160
20 C 10.524567 5.822378 6.119709 4.550578 3.674343
21 H 9.338211 4.561152 4.896989 3.521223 2.826296
22 S 10.660163 6.114856 6.335385 4.834014 3.946821
23 H 8.983379 4.609347 4.678489 3.576264 2.838033
24 H 11.385317 6.761538 7.084921 5.502053 4.672484
25 O 6.029101 2.298709 3.163736 1.237844 2.286934
26 H 5.903753 3.323091 4.297890 2.709982 3.724851
27 O 6.013629 4.220976 5.208345 3.686797 4.692447
28 C 6.861974 4.945891 5.859639 4.471266 5.287766
29 C 7.598270 6.312283 7.239666 5.825543 6.627130
30 C 7.328098 4.709054 5.477817 4.347477 4.946578
31 C 8.646826 7.271778 8.131513 6.833417 7.504939
32 H 7.530404 6.757258 7.732242 6.232001 7.117549
33 C 8.411574 5.933414 6.612084 5.624540 6.070067
34 O 6.920475 3.507923 4.187814 3.232175 3.763775
35 C 9.030522 7.125442 7.873871 6.763703 7.278980
36 H 9.324424 8.305222 9.182886 7.855081 8.541101
37 H 8.967937 6.154397 6.696875 5.929559 6.204630
38 C 7.714955 3.886300 4.261692 3.815355 3.980086
39 C 10.316621 8.450536 9.128953 8.134196 8.546059
40 H 7.695569 4.468924 4.797064 4.654828 4.939457
41 H 7.497603 3.174459 3.359887 3.249594 3.276246
42 H 8.765016 4.707967 5.033282 4.404880 4.294222
43 H 11.059033 9.208257 9.925198 8.768685 9.148880
44 O 10.938861 8.532328 9.085950 8.239077 8.458911
45 C 10.276715 9.120133 9.793246 9.001621 9.555612
46 H 11.009724 8.877896 9.394689 8.726809 8.999288
47 O 10.090546 9.510337 10.257866 9.395697 10.081330
48 O 10.694047 9.442173 10.015624 9.445400 9.933463
16 17 18 19 20
16 H 0.000000
17 C 2.095431 0.000000
18 C 3.104368 1.433970 0.000000
19 C 2.973406 1.370486 2.338136 0.000000
20 C 4.235309 2.327643 1.364399 2.491353 0.000000
21 H 3.335776 2.220402 1.083312 3.356020 2.167942
22 S 4.464917 2.568052 2.574342 1.730582 1.739988
23 H 3.211843 2.205265 3.383358 1.080714 3.546814
24 H 5.209773 3.377383 2.207462 3.542162 1.080793
25 O 3.182001 2.796041 3.515945 3.537093 4.507803
26 H 4.564563 4.115837 4.276722 5.033065 5.250299
27 O 5.538158 4.986064 5.000546 5.854534 5.864790
28 C 6.057956 5.523622 5.220922 6.545318 6.087729
29 C 7.423809 6.736938 6.302815 7.681575 7.001242
30 C 5.558376 5.274685 4.838293 6.477790 5.847082
31 C 8.228040 7.582007 6.952023 8.608683 7.618878
32 H 7.976394 7.177186 6.838552 7.982690 7.436711
33 C 6.592857 6.314632 5.653422 7.549833 6.568507
34 O 4.272206 4.313268 4.092052 5.597030 5.292724
35 C 7.878966 7.410559 6.677625 8.562798 7.433138
36 H 9.287097 8.561852 7.895377 9.534708 8.466474
37 H 6.585585 6.486690 5.762848 7.783332 6.714748
38 C 4.183338 4.603283 4.287461 5.968880 5.539934
39 C 9.071209 8.643691 7.786017 9.819886 8.474540
40 H 5.055563 5.667660 5.380925 7.031366 6.623640
41 H 3.287864 4.111378 4.062257 5.461836 5.393566
42 H 4.499902 4.618831 3.987008 5.968016 5.111009
43 H 9.737766 9.100541 8.155684 10.197899 8.690765
44 O 8.862080 8.548832 7.604121 9.776799 8.304907
45 C 10.037951 9.822129 9.091190 11.033132 9.877369
46 H 9.340545 9.212133 8.342714 10.481459 9.123578
47 O 10.634833 10.355063 9.697781 11.510034 10.459729
48 O 10.302878 10.288253 9.565063 11.560616 10.419605
21 22 23 24 25
21 H 0.000000
22 S 3.625161 0.000000
23 H 4.357188 2.466319 0.000000
24 H 2.650455 2.463239 4.574034 0.000000
25 O 3.684812 4.786194 3.813165 5.383029 0.000000
26 H 4.047789 5.944856 5.500448 5.873285 1.837692
27 O 4.710587 6.616033 6.341597 6.370248 2.751070
28 C 4.674607 7.140176 7.184453 6.417150 3.746846
29 C 5.748290 8.087927 8.344973 7.174565 5.004150
30 C 4.066133 7.102347 7.201865 6.148835 3.986954
31 C 6.243513 8.895128 9.362667 7.640645 6.144542
32 H 6.421014 8.359361 8.571358 7.626231 5.261567
33 C 4.736042 8.004115 8.356002 6.680749 5.345375
34 O 3.355396 6.449430 6.265308 5.777724 3.198905
35 C 5.812871 8.867933 9.380915 7.420968 6.302384
36 H 7.212375 9.727882 10.288889 8.412201 7.103070
37 H 4.748668 8.235373 8.620228 6.792522 5.859288
38 C 3.394829 6.812273 6.672807 5.975879 4.174148
39 C 6.847825 10.016041 10.689754 8.328650 7.754846
40 H 4.469350 7.907838 7.694556 7.020348 5.014401
41 H 3.328496 6.490085 6.069052 5.976147 3.908608
42 H 2.960676 6.561090 6.795278 5.382702 4.717250
43 H 7.269885 10.230163 11.097663 8.434729 8.286496
44 O 6.584592 9.941475 10.692743 8.110007 8.047585
45 C 8.149679 11.371784 11.840028 9.806295 8.642227
46 H 7.303607 10.746728 11.364836 8.979568 8.597335
47 O 8.826719 11.866960 12.269414 10.417130 8.908947
48 O 8.564577 11.959791 12.369156 10.361003 9.238584
26 27 28 29 30
26 H 0.000000
27 O 0.981865 0.000000
28 C 1.959405 1.362335 0.000000
29 C 3.208817 2.375580 1.395466 0.000000
30 C 2.522671 2.432009 1.411313 2.412620 0.000000
31 C 4.381580 3.661550 2.430461 1.396996 2.789533
32 H 3.529466 2.576395 2.133886 1.086327 3.390143
33 C 3.902994 3.693633 2.433652 2.781447 1.394779
34 O 2.294220 2.723403 2.348430 3.629688 1.375431
35 C 4.671490 4.189163 2.827371 2.427716 2.433691
36 H 5.326693 4.527360 3.408818 2.153359 3.874526
37 H 4.634356 4.587828 3.421725 3.863775 2.162418
38 C 3.658013 4.147280 3.660857 4.811920 2.401142
39 C 6.172294 5.709903 4.348152 3.828630 3.823614
40 H 4.308220 4.658354 4.024514 5.029792 2.717782
41 H 3.870880 4.553758 4.362963 5.631323 3.275619
42 H 4.232898 4.674955 4.042867 5.057583 2.732562
43 H 6.690046 6.154670 4.821229 4.075249 4.509462
44 O 6.666072 6.391746 5.057590 4.856556 4.179437
45 C 6.974341 6.441368 5.131367 4.517011 4.701505
46 H 7.194854 6.917318 5.590948 5.394973 4.680046
47 O 7.142145 6.473450 5.248348 4.388954 5.140755
48 O 7.671531 7.250530 5.956937 5.551422 5.292223
31 32 33 34 35
31 C 0.000000
32 H 2.166152 0.000000
33 C 2.408373 3.867663 0.000000
34 O 4.162020 4.481085 2.455709 0.000000
35 C 1.397854 3.416336 1.402417 3.722441 0.000000
36 H 1.085096 2.495319 3.393730 5.246549 2.151360
37 H 3.379906 4.950022 1.082590 2.747260 2.136379
38 C 5.048061 5.757386 2.845828 1.424180 4.247735
39 C 2.543588 4.707936 2.534252 4.989747 1.520945
40 H 5.085854 6.017080 2.823710 2.090244 4.156414
41 H 6.022101 6.496205 3.910443 2.015725 5.307613
42 H 5.117391 6.044403 2.841320 2.090969 4.183248
43 H 2.719234 4.802687 3.331538 5.741631 2.141260
44 O 3.730061 5.833768 2.791827 5.072812 2.441895
45 C 3.262103 5.279922 3.514328 5.834846 2.562087
46 H 4.252650 6.365273 3.300927 5.513221 2.985742
47 O 3.193210 4.934693 4.167077 6.366358 3.033898
48 O 4.377433 6.387265 4.046887 6.235540 3.445819
36 37 38 39 40
36 H 0.000000
37 H 4.275214 0.000000
38 C 6.112851 2.557616 0.000000
39 C 2.744480 2.698751 5.202118 0.000000
40 H 6.102918 2.353367 1.096207 4.932713 0.000000
41 H 7.099888 3.640528 1.089928 6.291830 1.785614
42 H 6.141731 2.347948 1.096354 4.968288 1.785335
43 H 2.572021 3.600910 6.054780 1.101683 5.904204
44 O 4.097324 2.389859 4.902054 1.418181 4.584679
45 C 3.220420 3.646472 6.026703 1.575458 5.515381
46 H 4.564586 2.807994 5.239693 1.857138 4.722287
47 O 2.836832 4.550131 6.780695 2.427770 6.309887
48 O 4.461408 3.853461 6.154677 2.382146 5.476088
41 42 43 44 45
41 H 0.000000
42 H 1.785919 0.000000
43 H 7.138821 5.730448 0.000000
44 O 5.961928 4.466512 2.071101 0.000000
45 C 7.085873 5.992574 2.163205 2.422311 0.000000
46 H 6.273916 4.919927 2.621136 0.990102 2.131253
47 O 7.818675 6.858771 2.672386 3.570086 1.248448
48 O 7.171587 6.106490 3.090713 2.524032 1.268564
46 47 48
46 H 0.000000
47 O 3.376282 0.000000
48 O 1.759519 2.267573 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.83D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.967300 4.454749 0.113040
2 6 0 1.199957 3.188382 -0.426105
3 6 0 2.511189 2.731511 -0.586003
4 6 0 3.587797 3.551296 -0.232869
5 6 0 3.350471 4.822761 0.292450
6 6 0 2.040641 5.274919 0.469432
7 1 0 -0.052284 4.804776 0.243720
8 1 0 0.379613 2.538391 -0.710518
9 1 0 4.603027 3.191467 -0.371661
10 1 0 4.188439 5.457377 0.564607
11 1 0 1.857605 6.263206 0.880270
12 7 0 2.744790 1.452791 -1.192677
13 1 0 3.301658 1.468587 -2.038031
14 6 0 2.794122 0.305614 -0.429420
15 7 0 3.284533 -0.798286 -1.079988
16 1 0 3.648082 -0.706243 -2.018913
17 6 0 3.407686 -2.062466 -0.439768
18 6 0 2.371191 -3.053399 -0.438561
19 6 0 4.551478 -2.484888 0.185956
20 6 0 2.745918 -4.201479 0.196322
21 1 0 1.398521 -2.894507 -0.888261
22 16 0 4.375879 -4.094894 0.795841
23 1 0 5.475627 -1.940030 0.316422
24 1 0 2.173954 -5.105398 0.350922
25 8 0 2.389472 0.259261 0.739498
26 1 0 0.620961 0.498115 1.178162
27 8 0 -0.113000 0.658268 1.810390
28 6 0 -1.306972 0.192535 1.348351
29 6 0 -2.385033 0.105976 2.230177
30 6 0 -1.503267 -0.189521 0.003990
31 6 0 -3.631788 -0.354136 1.799483
32 1 0 -2.225136 0.401493 3.263235
33 6 0 -2.747898 -0.654277 -0.420633
34 8 0 -0.395664 -0.060427 -0.801219
35 6 0 -3.827134 -0.741528 0.470663
36 1 0 -4.460741 -0.400570 2.498134
37 1 0 -2.907037 -0.970095 -1.443832
38 6 0 -0.521701 -0.408862 -2.176354
39 6 0 -5.184737 -1.222144 -0.018414
40 1 0 -1.281360 0.203408 -2.676067
41 1 0 0.453631 -0.215375 -2.622712
42 1 0 -0.778031 -1.467662 -2.299763
43 1 0 -5.613598 -1.889422 0.746126
44 8 0 -5.100160 -1.901732 -1.260286
45 6 0 -6.198076 -0.027762 -0.187716
46 1 0 -5.670762 -1.306901 -1.808821
47 8 0 -6.511467 0.626267 0.828480
48 8 0 -6.601475 0.123669 -1.380860
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1710461 0.0868313
0.0641841
Leave Link 202 at Thu Oct 20 16:10:01 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.8785106410 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3874
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.39D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 251
GePol: Fraction of low-weight points (<1% of avg) = 6.48%
GePol: Cavity surface area = 490.835 Ang**2
GePol: Cavity volume = 542.556 Ang**3
Leave Link 301 at Thu Oct 20 16:10:01 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 521 521 523 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:10:02 2022, MaxMem= 27487764480 cpu:
6.6 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:10:02 2022, MaxMem= 27487764480 cpu:
2.8 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 1.000000 -0.000099 -0.000003 0.000900 Ang= -0.10 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:10:03 2022, MaxMem= 27487764480 cpu:
4.0 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45023628.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 208.
Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3051 990.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 208.
Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2486 722.
E= -1732.79353968054
DIIS: error= 1.89D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79353968054 IErMin= 1 ErrMin= 1.89D-04
ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.29D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=1.13D-05 MaxDP=3.95D-04 OVMax= 7.43D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.13D-05 CP: 1.00D+00
E= -1732.79356341123 Delta-E= -0.000023730697 Rises=F Damp=F
DIIS: error= 1.39D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79356341123 IErMin= 2 ErrMin= 1.39D-05
ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.29D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.709D-01 0.107D+01
Coeff: -0.709D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.83D-06 MaxDP=1.34D-04 DE=-2.37D-05 OVMax= 1.75D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.52D-06 CP: 1.00D+00 1.09D+00
E= -1732.79356352714 Delta-E= -0.000000115903 Rises=F Damp=F
DIIS: error= 2.26D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79356352714 IErMin= 2 ErrMin= 1.39D-05
ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 1.58D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.495D-01 0.660D+00 0.389D+00
Coeff: -0.495D-01 0.660D+00 0.389D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.99D-07 MaxDP=9.49D-05 DE=-1.16D-07 OVMax= 1.56D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 5.80D-07 CP: 1.00D+00 1.10D+00 5.52D-01
E= -1732.79356370106 Delta-E= -0.000000173922 Rises=F Damp=F
DIIS: error= 4.50D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79356370106 IErMin= 4 ErrMin= 4.50D-06
ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-09 BMatP= 1.58D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.108D-01 0.130D+00 0.184D+00 0.697D+00
Coeff: -0.108D-01 0.130D+00 0.184D+00 0.697D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.12D-07 MaxDP=2.09D-05 DE=-1.74D-07 OVMax= 3.52D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.66D-07 CP: 1.00D+00 1.10D+00 6.19D-01 8.61D-01
E= -1732.79356370685 Delta-E= -0.000000005792 Rises=F Damp=F
DIIS: error= 1.68D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79356370685 IErMin= 5 ErrMin= 1.68D-06
ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 9.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-02 0.130D-01 0.737D-01 0.425D+00 0.490D+00
Coeff: -0.170D-02 0.130D-01 0.737D-01 0.425D+00 0.490D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.33D-08 MaxDP=9.71D-06 DE=-5.79D-09 OVMax= 1.31D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.27D-08 CP: 1.00D+00 1.10D+00 6.29D-01 9.09D-01 5.77D-01
E= -1732.79356370869 Delta-E= -0.000000001835 Rises=F Damp=F
DIIS: error= 3.90D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79356370869 IErMin= 6 ErrMin= 3.90D-07
ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 2.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.747D-03-0.135D-01 0.953D-02 0.108D+00 0.237D+00 0.658D+00
Coeff: 0.747D-03-0.135D-01 0.953D-02 0.108D+00 0.237D+00 0.658D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.78D-08 MaxDP=2.42D-06 DE=-1.84D-09 OVMax= 3.21D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.90D-08 CP: 1.00D+00 1.10D+00 6.32D-01 9.20D-01 6.33D-01
CP: 6.88D-01
E= -1732.79356370878 Delta-E= -0.000000000093 Rises=F Damp=F
DIIS: error= 1.57D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79356370878 IErMin= 7 ErrMin= 1.57D-07
ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 1.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.558D-03-0.888D-02 0.276D-03 0.323D-01 0.103D+00 0.389D+00
Coeff-Com: 0.484D+00
Coeff: 0.558D-03-0.888D-02 0.276D-03 0.323D-01 0.103D+00 0.389D+00
Coeff: 0.484D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.02D-08 MaxDP=6.04D-07 DE=-9.32D-11 OVMax= 1.64D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 6.63D-09 CP: 1.00D+00 1.10D+00 6.33D-01 9.20D-01 6.38D-01
CP: 7.52D-01 6.46D-01
E= -1732.79356370882 Delta-E= -0.000000000037 Rises=F Damp=F
DIIS: error= 3.60D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79356370882 IErMin= 8 ErrMin= 3.60D-08
ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-13 BMatP= 2.29D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.135D-03-0.196D-02-0.886D-03 0.936D-03 0.145D-01 0.814D-01
Coeff-Com: 0.191D+00 0.715D+00
Coeff: 0.135D-03-0.196D-02-0.886D-03 0.936D-03 0.145D-01 0.814D-01
Coeff: 0.191D+00 0.715D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.77D-09 MaxDP=1.82D-07 DE=-3.68D-11 OVMax= 3.98D-07

Error on total polarization charges = 0.01274

SCF Done: E(RB3LYP) = -1732.79356371 A.U. after 8 cycles
NFock= 8 Conv=0.28D-08 -V/T= 2.0079
KE= 1.719271123169D+03 PE=-9.671378833853D+03 EE= 3.425435636334D+03
Leave Link 502 at Thu Oct 20 16:11:26 2022, MaxMem= 27487764480 cpu:
621.4 elap: 82.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 281
Leave Link 701 at Thu Oct 20 16:11:33 2022, MaxMem= 27487764480 cpu:
43.4 elap: 7.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:11:33 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:12:02 2022, MaxMem= 27487764480 cpu:
224.6 elap: 28.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28613287D+01-1.05545873D-01-2.56590444D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000001832 0.000000504 0.000006678
2 6 -0.001177730 0.001815461 0.001524157
3 6 0.001717953 -0.001810215 -0.003286603
4 6 0.000001481 0.000012986 0.000009566
5 6 0.000002732 -0.000001823 0.000001935
6 6 0.000001720 0.000002534 -0.000005982
7 1 0.000002488 -0.000002419 -0.000005336
8 1 -0.000000221 -0.000003663 0.000011834
9 1 0.000001778 0.000001526 -0.000002540
10 1 0.000001536 -0.000000451 -0.000001014
11 1 0.000002231 0.000003557 -0.000001256
12 7 -0.000685459 -0.001744532 0.003806009
13 1 -0.000003805 0.000044525 0.000003730
14 6 0.000020132 0.002248197 -0.003083259
15 7 0.000464805 -0.000336656 0.001762313
16 1 0.000013898 -0.000016369 0.000034053
17 6 -0.000820172 -0.001129403 -0.001224321
18 6 0.000470028 0.000910079 0.000483152
19 6 0.000003714 0.000008433 0.000008116
20 6 0.000006441 0.000019000 0.000009283
21 1 -0.000021116 -0.000001187 0.000024161
22 16 -0.000008869 -0.000016960 -0.000008477
23 1 0.000003108 0.000002304 0.000002134
24 1 0.000001730 0.000002416 0.000003906
25 8 -0.000038649 0.000033363 -0.000055971
26 1 0.000058880 -0.000058308 0.000050737
27 8 -0.000059815 0.000066706 -0.000007672
28 6 0.000038861 -0.000040405 0.000006458
29 6 -0.000002367 -0.000001454 0.000024688
30 6 -0.000019491 0.000007678 -0.000025870
31 6 0.000005135 -0.000034954 -0.000038194
32 1 0.000002849 0.000001681 -0.000002501
33 6 0.000021884 -0.000037198 0.000022034
34 8 0.000006580 0.000006563 -0.000024486
35 6 0.000010009 0.000027831 0.000007336
36 1 -0.000004967 -0.000005142 -0.000005947
37 1 -0.000012549 -0.000010806 -0.000004639
38 6 0.000006311 0.000012690 -0.000017871
39 6 -0.000023939 -0.000035550 0.000005401
40 1 -0.000000527 0.000005131 -0.000001332
41 1 0.000006512 0.000007052 -0.000002615
42 1 0.000005740 0.000002759 -0.000006089
43 1 -0.000003071 0.000028405 -0.000009757
44 8 0.000000254 0.000032847 0.000042607
45 6 0.000014758 -0.000044383 -0.000006715
46 1 0.000017794 -0.000003903 -0.000032285
47 8 -0.000021726 0.000012820 -0.000005512
48 8 -0.000008698 0.000018734 0.000015953
-------------------------------------------------------------------
Cartesian Forces: Max 0.003806009 RMS 0.000670894
Leave Link 716 at Thu Oct 20 16:12:02 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:12:07 2022, MaxMem= 27487764480 cpu:
27.1 elap: 5.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.459705 1.412229 -0.455523
2 6 0 3.185509 0.985256 -0.833185
3 6 0 2.553995 -0.035230 -0.116647
4 6 0 3.207655 -0.645975 0.958324
5 6 0 4.487866 -0.225508 1.323277
6 6 0 5.114176 0.805992 0.619611
7 1 0 4.945470 2.210539 -1.008588
8 1 0 2.662681 1.442428 -1.666242
9 1 0 2.712938 -1.445730 1.501532
10 1 0 4.993311 -0.702464 2.157565
11 1 0 6.108993 1.133522 0.906089
12 7 0 1.268957 -0.508203 -0.544226
13 1 0 1.226034 -1.490962 -0.783725
14 6 0 0.109435 0.076828 -0.081379
15 7 0 -1.037071 -0.628507 -0.346389
16 1 0 -0.975497 -1.542771 -0.773655
17 6 0 -2.319845 -0.171174 0.064133
18 6 0 -3.157948 0.665735 -0.744270
19 6 0 -2.909817 -0.535610 1.246226
20 6 0 -4.360346 0.927180 -0.154846
21 1 0 -2.856492 1.049095 -1.711586
22 16 0 -4.493234 0.146805 1.394665
23 1 0 -2.500791 -1.162623 2.025648
24 1 0 -5.179783 1.524995 -0.528015
25 8 0 0.093732 1.173603 0.492368
26 1 0 0.568754 2.734223 -0.353736
27 8 0 0.815844 3.684352 -0.369879
28 6 0 0.530676 4.274426 -1.564247
29 6 0 0.574217 5.666120 -1.657436
30 6 0 0.210239 3.531041 -2.720265
31 6 0 0.301091 6.315457 -2.863793
32 1 0 0.821011 6.230608 -0.762694
33 6 0 -0.068005 4.183401 -3.921316
34 8 0 0.202927 2.166673 -2.546588
35 6 0 -0.025268 5.582407 -4.008479
36 1 0 0.353912 7.397912 -2.917973
37 1 0 -0.335480 3.626778 -4.810487
38 6 0 -0.092700 1.348387 -3.674124
39 6 0 -0.302773 6.273855 -5.334513
40 1 0 0.630268 1.505626 -4.482972
41 1 0 -0.025775 0.319579 -3.320535
42 1 0 -1.102683 1.540450 -4.054976
43 1 0 -0.921472 7.164299 -5.139628
44 8 0 -0.959906 5.422027 -6.258748
45 6 0 1.023148 6.790556 -6.010117
46 1 0 -0.279897 5.409771 -6.978281
47 8 0 1.691434 7.656228 -5.407889
48 8 0 1.255260 6.254672 -7.136280
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395891 0.000000
3 C 2.416962 1.397723 0.000000
4 C 2.793349 2.422997 1.398515 0.000000
5 C 2.418079 2.795070 2.418562 1.396038 0.000000
6 C 1.397057 2.421262 2.793610 2.420281 1.396927
7 H 1.085886 2.151638 3.399734 3.879229 3.403135
8 H 2.167037 1.084591 2.143952 3.398055 3.879502
9 H 3.879329 3.403517 2.152505 1.086015 2.161270
10 H 3.403658 3.880868 3.401103 2.151728 1.085817
11 H 2.156806 3.404969 3.879430 3.403983 2.156168
12 N 3.725158 2.446853 1.434521 2.456663 3.732139
13 H 4.358081 3.158108 2.080296 2.770481 4.084162
14 C 4.565975 3.294342 2.447382 3.346998 4.608158
15 N 5.864389 4.546579 3.646987 4.440753 5.785769
16 H 6.194728 4.869130 3.893796 4.615491 5.998386
17 C 6.981368 5.696616 4.879086 5.619455 6.923389
18 C 7.659587 6.352122 5.788917 6.718655 7.970416
19 C 7.810242 6.617400 5.653410 6.125238 7.404580
20 C 8.838494 7.576506 6.981104 7.809520 9.044578
21 H 7.432113 6.105853 5.743950 6.839266 8.048266
22 S 9.229280 8.039242 7.209760 7.753875 8.989096
23 H 7.825252 6.717166 5.604579 5.830305 7.086101
24 H 9.640421 8.388240 7.900307 8.790418 9.997749
25 O 4.474054 3.369221 2.808037 3.636550 4.685758
26 H 4.110661 3.183734 3.415738 4.484534 5.189588
27 O 4.295067 3.621475 4.113464 5.122170 5.624725
28 C 4.985851 4.289666 4.976194 6.143284 6.651809
29 C 5.885338 5.422981 6.228880 7.322551 7.675453
30 C 5.260835 4.346760 4.999030 6.321707 6.982835
31 C 6.865529 6.391735 7.276924 8.456846 8.822974
32 H 6.045761 5.754089 6.533096 7.479664 7.712233
33 C 6.339658 5.509086 6.256775 7.606820 8.228012
34 O 4.802280 3.636934 4.034911 5.405903 6.249727
35 C 7.080174 6.444018 7.304574 8.597306 9.084485
36 H 7.664828 7.313442 8.242535 9.374095 9.653720
37 H 6.845710 5.932447 6.617515 8.005587 8.702174
38 C 5.575649 4.353096 4.644893 6.027388 6.959364
39 C 8.373836 7.771700 8.671320 9.990343 10.465089
40 H 5.558207 4.485642 5.013956 6.393749 7.182647
41 H 5.433389 4.116112 4.128681 5.449404 6.498851
42 H 6.626664 5.392288 5.600402 6.963667 7.956033
43 H 9.164290 8.578654 9.441527 10.734761 11.208895
44 O 8.895397 8.142858 8.936138 10.308994 10.911461
45 C 8.461079 8.073286 9.147013 10.422728 10.724183
46 H 8.999475 8.327519 9.206574 10.574724 11.108726
47 O 8.436633 8.225694 9.375488 10.571385 10.735474
48 O 8.851567 8.439289 9.514454 10.814500 11.135824
6 7 8 9 10
6 C 0.000000
7 H 2.156907 0.000000
8 H 3.411745 2.496723 0.000000
9 H 3.407930 4.965200 4.287048 0.000000
10 H 2.157626 4.302604 4.965269 2.486549 0.000000
11 H 1.085820 2.485908 4.311539 4.305843 2.486319
12 N 4.226977 4.596079 2.646951 2.673792 4.605239
13 H 4.728954 5.252226 3.383425 2.726780 4.844099
14 C 5.105928 5.366533 3.300867 3.406174 5.428850
15 N 6.389740 6.655034 4.440602 4.259722 6.529989
16 H 6.673979 7.014298 4.790037 4.334794 6.702598
17 C 7.518515 7.720627 5.515748 5.386976 7.625416
18 C 8.384980 8.253585 5.944158 6.630929 8.759888
19 C 8.159473 8.621546 6.591498 5.701655 7.957249
20 C 9.506894 9.432608 7.202271 7.642358 9.772097
21 H 8.308136 7.919202 5.533357 6.896871 8.925116
22 S 9.661136 9.956091 7.890178 7.380819 9.554988
23 H 7.990000 8.719610 6.861325 5.247648 7.509375
24 H 10.382659 10.159807 7.925063 8.674060 10.754802
25 O 5.035492 5.183383 3.366209 3.839213 5.504397
26 H 5.032528 4.456312 2.788537 5.050897 6.139557
27 O 5.266850 4.431014 3.180816 5.780907 6.563792
28 C 6.148800 4.904976 3.546275 6.847004 7.650911
29 C 7.029724 5.609803 4.711830 8.070417 8.639531
30 C 6.529109 5.205379 3.389357 6.989658 8.037012
31 C 8.102722 6.470115 5.545958 9.225460 9.822535
32 H 7.054678 5.764770 5.209109 8.223885 8.602528
33 C 7.673454 6.124630 4.478274 8.296267 9.297386
34 O 5.999719 4.985888 2.711075 5.978034 7.301286
35 C 8.405191 6.713946 5.463568 9.340916 10.134389
36 H 8.867244 7.185888 6.508843 10.164007 10.625498
37 H 8.193995 6.659474 4.862780 8.652444 9.782234
38 C 6.770665 5.764680 3.410653 6.516603 8.005129
39 C 9.731004 7.922638 6.752245 10.743277 11.526003
40 H 6.828710 5.584730 3.473998 6.990158 8.246729
41 H 6.494648 5.799492 3.350414 5.819725 7.499692
42 H 7.812844 6.805120 4.460227 7.372315 8.988185
43 H 10.489325 8.719302 7.592784 11.465014 12.252332
44 O 10.272005 8.529437 7.074706 10.994445 11.991018
45 C 9.823687 7.834313 7.082358 11.274604 11.773639
46 H 10.393208 8.554342 7.253712 11.307617 12.191383
47 O 9.745340 7.719982 7.318098 11.472978 11.747605
48 O 10.233924 8.217132 7.420232 11.663311 12.196324
11 12 13 14 15
11 H 0.000000
12 N 5.312685 0.000000
13 H 5.795401 1.012432 0.000000
14 C 6.171417 1.378760 2.048914 0.000000
15 N 7.465901 2.317623 2.461043 1.371934 0.000000
16 H 7.757195 2.482043 2.202163 2.068677 1.011052
17 C 8.570672 3.655569 3.877365 2.446237 1.422389
18 C 9.424367 4.584281 4.885918 3.385562 2.516245
19 C 9.178269 4.546275 4.705174 3.354623 2.460128
20 C 10.524980 5.822455 6.119684 4.550542 3.674371
21 H 9.340196 4.561494 4.896920 3.521306 2.826376
22 S 10.659246 6.114832 6.335430 4.834062 3.946826
23 H 8.980761 4.609068 4.678632 3.576182 2.838012
24 H 11.386236 6.761686 7.084905 5.502045 4.672539
25 O 6.029604 2.298728 3.163926 1.237880 2.286882
26 H 5.902851 3.322634 4.297568 2.710516 3.726483
27 O 6.012674 4.220571 5.208013 3.687340 4.694102
28 C 6.861884 4.945608 5.859389 4.471708 5.289589
29 C 7.599332 6.312223 7.239617 5.825819 6.628531
30 C 7.327607 4.708664 5.477457 4.348041 4.949030
31 C 8.648479 7.271829 8.131567 6.833671 7.506439
32 H 7.531790 6.757215 7.732214 6.232137 7.118513
33 C 8.411949 5.933240 6.611913 5.624992 6.072367
34 O 6.918814 3.507254 4.187210 3.233179 3.767161
35 C 9.031872 7.125418 7.873839 6.763997 7.280803
36 H 9.326681 8.305337 9.183010 7.855208 8.542322
37 H 8.968098 6.154126 6.696596 5.929971 6.207081
38 C 7.712685 3.885524 4.260911 3.816483 3.984190
39 C 10.318859 8.450650 9.129035 8.134400 8.547699
40 H 7.693950 4.469581 4.797802 4.656904 4.944275
41 H 7.494146 3.173239 3.358644 3.251053 3.281331
42 H 8.762764 4.706062 5.031249 4.404645 4.296777
43 H 11.061121 9.207767 9.924677 8.768175 9.149662
44 O 10.940544 8.531777 9.085352 8.238600 8.459959
45 C 10.281136 9.121857 9.794890 9.003275 9.558494
46 H 11.012152 8.877974 9.394704 8.726919 9.000894
47 O 10.095882 9.512709 10.260145 9.397964 10.084659
48 O 10.698813 9.444143 10.017517 9.447238 9.936576
16 17 18 19 20
16 H 0.000000
17 C 2.095337 0.000000
18 C 3.105069 1.433997 0.000000
19 C 2.972522 1.370483 2.338134 0.000000
20 C 4.235656 2.327655 1.364380 2.491343 0.000000
21 H 3.337008 2.220410 1.083301 3.356007 2.167921
22 S 4.464387 2.568082 2.574358 1.730587 1.740008
23 H 3.210472 2.205279 3.383370 1.080716 3.546798
24 H 5.210331 3.377407 2.207467 3.542142 1.080794
25 O 3.181941 2.795919 3.515769 3.537092 4.507597
26 H 4.566587 4.118245 4.280125 5.035091 5.253664
27 O 5.540284 4.988586 5.004322 5.856656 5.868661
28 C 6.060806 5.526341 5.225032 6.547686 6.092008
29 C 7.426357 6.738946 6.306091 7.683176 7.004659
30 C 5.562267 5.278312 4.843471 6.481160 5.852496
31 C 8.231045 7.584091 6.955335 8.610418 7.622396
32 H 7.978282 7.178540 6.841072 7.983517 7.439240
33 C 6.596995 6.317982 5.658210 7.553042 6.573695
34 O 4.276909 4.318075 4.098372 5.601513 5.299079
35 C 7.882586 7.413159 6.681497 8.565201 7.437373
36 H 9.289845 8.563468 7.898123 9.535892 8.469325
37 H 6.590134 6.490305 5.767862 7.786942 6.720296
38 C 4.189373 4.609100 4.294858 5.974566 5.547570
39 C 9.074889 8.645944 7.789311 9.821996 8.478194
40 H 5.062631 5.673710 5.388310 7.037226 6.631252
41 H 3.294984 4.118200 4.070316 5.468487 5.401784
42 H 4.504386 4.623656 3.993747 5.973148 5.118543
43 H 9.740518 9.101853 8.157961 10.199080 8.693421
44 O 8.865376 8.550564 7.606785 9.778559 8.308084
45 C 10.042881 9.825365 9.095282 11.036097 9.881568
46 H 9.344468 9.214332 8.345774 10.483632 9.127045
47 O 10.640029 10.358648 9.702208 11.513251 10.464157
48 O 10.308219 10.291686 9.569243 11.563831 10.423896
21 22 23 24 25
21 H 0.000000
22 S 3.625168 0.000000
23 H 4.357193 2.466287 0.000000
24 H 2.650473 2.463220 4.574001 0.000000
25 O 3.684662 4.786305 3.813194 5.382808 0.000000
26 H 4.051632 5.947719 5.501725 5.876928 1.837681
27 O 4.714956 6.619227 6.342853 6.374588 2.751140
28 C 4.679463 7.143674 7.186003 6.422032 3.746423
29 C 5.752358 8.090564 8.345808 7.178651 5.003522
30 C 4.072140 7.106923 7.204432 6.154878 3.986488
31 C 6.247598 8.897881 9.363699 7.644892 6.143735
32 H 6.424368 8.361104 8.571411 7.629378 5.260933
33 C 4.741565 8.008521 8.358516 6.686695 5.344683
34 O 3.362478 6.455019 6.268943 5.784459 3.198962
35 C 5.817427 8.871440 9.382661 7.425984 6.301534
36 H 7.215923 9.729965 10.289386 8.415749 7.102122
37 H 4.754276 8.240209 8.623206 6.798849 5.858546
38 C 3.402893 6.819173 6.677685 5.983946 4.174321
39 C 6.851657 10.019108 10.691326 8.333026 7.753858
40 H 4.477331 7.914750 7.699689 7.028425 5.015188
41 H 3.336745 6.497780 6.074891 5.984563 3.909203
42 H 2.967954 6.567851 6.799654 5.390959 4.716389
43 H 7.272654 10.232286 11.098336 8.438124 8.284832
44 O 6.587584 9.944199 10.694071 8.113910 8.045920
45 C 8.154346 11.375443 11.842497 9.811011 8.642701
46 H 7.307011 10.749755 11.366594 8.983669 8.596238
47 O 8.831789 11.870817 12.272096 10.422035 8.910112
48 O 8.569238 11.963621 12.371948 10.365751 9.239192
26 27 28 29 30
26 H 0.000000
27 O 0.981865 0.000000
28 C 1.959340 1.362359 0.000000
29 C 3.208689 2.375624 1.395490 0.000000
30 C 2.522679 2.431990 1.411269 2.412602 0.000000
31 C 4.381469 3.661597 2.430502 1.396973 2.789593
32 H 3.529248 2.576383 2.133877 1.086332 3.390102
33 C 3.902974 3.693635 2.433614 2.781377 1.394818
34 O 2.294458 2.723431 2.348411 3.629680 1.375396
35 C 4.671419 4.189211 2.827394 2.427713 2.433734
36 H 5.326487 4.527327 3.408809 2.153274 3.874587
37 H 4.634320 4.587795 3.421659 3.863702 2.162407
38 C 3.658283 4.147314 3.660858 4.811925 2.401165
39 C 6.172251 5.710027 4.348247 3.828752 3.823676
40 H 4.308575 4.658199 4.024317 5.029563 2.717695
41 H 3.871158 4.553723 4.362912 5.631287 3.275593
42 H 4.232963 4.675147 4.043046 5.057800 2.732704
43 H 6.689627 6.154575 4.821146 4.075203 4.509396
44 O 6.665603 6.391524 5.057387 4.856458 4.179227
45 C 6.975311 6.442342 5.132173 4.517934 4.701956
46 H 7.194676 6.917275 5.590868 5.395055 4.679804
47 O 7.143599 6.474874 5.249526 4.390284 5.141443
48 O 7.672532 7.251469 5.957680 5.552291 5.292582
31 32 33 34 35
31 C 0.000000
32 H 2.166134 0.000000
33 C 2.408371 3.867596 0.000000
34 O 4.162050 4.481057 2.455702 0.000000
35 C 1.397919 3.416354 1.402370 3.722423 0.000000
36 H 1.085096 2.495197 3.393787 5.246578 2.151520
37 H 3.379916 4.949953 1.082588 2.747186 2.136336
38 C 5.048117 5.757376 2.845877 1.424193 4.247736
39 C 2.543784 4.708109 2.534214 4.989709 1.521011
40 H 5.085722 6.016835 2.823741 2.090260 4.156322
41 H 6.022127 6.496142 3.910478 2.015703 5.307600
42 H 5.117635 6.044610 2.841410 2.090935 4.183348
43 H 2.719304 4.802663 3.331433 5.741463 2.141276
44 O 3.730154 5.833702 2.791644 5.072440 2.441922
45 C 3.262888 5.281085 3.514394 5.835160 2.562296
46 H 4.252860 6.365477 3.300594 5.512777 2.985693
47 O 3.194236 4.936381 4.167260 6.366939 3.034164
48 O 4.378158 6.388407 4.046874 6.235737 3.445988
36 37 38 39 40
36 H 0.000000
37 H 4.275315 0.000000
38 C 6.112935 2.557602 0.000000
39 C 2.744886 2.698645 5.202043 0.000000
40 H 6.102837 2.353555 1.096194 4.932716 0.000000
41 H 7.099930 3.640527 1.089931 6.291759 1.785598
42 H 6.142011 2.347800 1.096359 4.968117 1.785361
43 H 2.572339 3.600802 6.054700 1.101662 5.904208
44 O 4.097684 2.389621 4.901721 1.418325 4.584782
45 C 3.221508 3.646158 6.026540 1.575273 5.515162
46 H 4.565141 2.807398 5.239020 1.857185 4.722003
47 O 2.838198 4.549916 6.780703 2.427591 6.309631
48 O 4.462458 3.852997 6.154279 2.382057 5.475773
41 42 43 44 45
41 H 0.000000
42 H 1.785962 0.000000
43 H 7.138737 5.730356 0.000000
44 O 5.961600 4.465830 2.071091 0.000000
45 C 7.085735 5.992107 2.163095 2.422229 0.000000
46 H 6.273256 4.918773 2.621189 0.990096 2.131158
47 O 7.818713 6.858586 2.672309 3.570045 1.248469
48 O 7.171212 6.105589 3.090663 2.523949 1.268577
46 47 48
46 H 0.000000
47 O 3.376218 0.000000
48 O 1.759411 2.267585 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 3.38D-04
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.968365 4.454613 0.114370
2 6 0 1.200195 3.188192 -0.425022
3 6 0 2.511170 2.730888 -0.585798
4 6 0 3.588302 3.550233 -0.233231
5 6 0 3.351776 4.821762 0.292310
6 6 0 2.042227 5.274388 0.470120
7 1 0 -0.051000 4.805006 0.245775
8 1 0 0.379417 2.538525 -0.708913
9 1 0 4.603308 3.190007 -0.372619
10 1 0 4.190142 5.456070 0.563958
11 1 0 1.859797 6.262709 0.881150
12 7 0 2.744167 1.452180 -1.192812
13 1 0 3.300856 1.468253 -2.038305
14 6 0 2.793672 0.304878 -0.429773
15 7 0 3.285521 -0.798507 -1.080026
16 1 0 3.651335 -0.705747 -2.018003
17 6 0 3.409416 -2.062576 -0.439736
18 6 0 2.373872 -3.054543 -0.439174
19 6 0 4.553232 -2.483931 0.186657
20 6 0 2.749289 -4.202213 0.196002
21 1 0 1.401382 -2.896637 -0.889583
22 16 0 4.378946 -4.094230 0.796159
23 1 0 5.476749 -1.938169 0.317832
24 1 0 2.178128 -5.106691 0.350310
25 8 0 2.388031 0.257974 0.738817
26 1 0 0.619892 0.499171 1.177657
27 8 0 -0.114032 0.659692 1.809834
28 6 0 -1.307986 0.193711 1.347926
29 6 0 -2.385649 0.105905 2.230153
30 6 0 -1.504640 -0.187403 0.003397
31 6 0 -3.632322 -0.354618 1.799737
32 1 0 -2.225384 0.400619 3.263390
33 6 0 -2.749213 -0.652666 -0.420969
34 8 0 -0.397512 -0.057165 -0.802221
35 6 0 -3.827997 -0.741234 0.470671
36 1 0 -4.460811 -0.402116 2.498868
37 1 0 -2.908544 -0.967917 -1.444310
38 6 0 -0.524109 -0.404067 -2.177706
39 6 0 -5.185338 -1.223019 -0.018189
40 1 0 -1.284388 0.208326 -2.676295
41 1 0 0.450873 -0.209440 -2.624338
42 1 0 -0.779861 -1.462893 -2.302138
43 1 0 -5.613217 -1.891078 0.746191
44 8 0 -5.100175 -1.902364 -1.260318
45 6 0 -6.200099 -0.030036 -0.187122
46 1 0 -5.671361 -1.307906 -1.808640
47 8 0 -6.514124 0.623419 0.829272
48 8 0 -6.603843 0.121230 -1.380184
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1710706 0.0867755
0.0641586
Leave Link 202 at Thu Oct 20 16:12:08 2022, MaxMem= 27487764480 cpu:
0.2 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.6403303686 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3875
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.12D-08
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 251
GePol: Fraction of low-weight points (<1% of avg) = 6.48%
GePol: Cavity surface area = 490.990 Ang**2
GePol: Cavity volume = 542.581 Ang**3
Leave Link 301 at Thu Oct 20 16:12:08 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:12:14 2022, MaxMem= 27487764480 cpu:
34.6 elap: 6.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:12:14 2022, MaxMem= 27487764480 cpu:
2.0 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000050 -0.000022 -0.000065 Ang= -0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:12:17 2022, MaxMem= 27487764480 cpu:
14.7 elap: 2.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45046875.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731.
Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3060 555.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731.
Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3557 341.
E= -1732.79355690313
DIIS: error= 6.59D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79355690313 IErMin= 1 ErrMin= 6.59D-05
ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 3.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=6.81D-06 MaxDP=3.88D-04 OVMax= 4.29D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 6.81D-06 CP: 1.00D+00
E= -1732.79356440746 Delta-E= -0.000007504331 Rises=F Damp=F
DIIS: error= 5.46D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79356440746 IErMin= 2 ErrMin= 5.46D-06
ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 3.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.693D-01 0.107D+01
Coeff: -0.693D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.08D-06 MaxDP=7.72D-05 DE=-7.50D-06 OVMax= 8.46D-05

Cycle 3 Pass 1 IDiag 1:

RMSU= 9.05D-07 CP: 1.00D+00 1.09D+00
E= -1732.79356445083 Delta-E= -0.000000043368 Rises=F Damp=F
DIIS: error= 1.15D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79356445083 IErMin= 2 ErrMin= 5.46D-06
ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 5.33D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.490D-01 0.649D+00 0.400D+00
Coeff: -0.490D-01 0.649D+00 0.400D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.29D-07 MaxDP=5.48D-05 DE=-4.34D-08 OVMax= 8.48D-05

Cycle 4 Pass 1 IDiag 1:

RMSU= 3.53D-07 CP: 1.00D+00 1.09D+00 5.69D-01
E= -1732.79356450900 Delta-E= -0.000000058165 Rises=F Damp=F
DIIS: error= 2.82D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79356450900 IErMin= 4 ErrMin= 2.82D-06
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 5.33D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.106D-01 0.121D+00 0.192D+00 0.697D+00
Coeff: -0.106D-01 0.121D+00 0.192D+00 0.697D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.33D-07 MaxDP=1.25D-05 DE=-5.82D-08 OVMax= 2.24D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.01D-07 CP: 1.00D+00 1.10D+00 6.41D-01 8.49D-01
E= -1732.79356451130 Delta-E= -0.000000002302 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79356451130 IErMin= 5 ErrMin= 1.11D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-10 BMatP= 3.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.190D-02 0.130D-01 0.810D-01 0.430D+00 0.478D+00
Coeff: -0.190D-02 0.130D-01 0.810D-01 0.430D+00 0.478D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.67D-08 MaxDP=6.26D-06 DE=-2.30D-09 OVMax= 8.45D-06

Cycle 6 Pass 1 IDiag 1:

RMSU= 3.32D-08 CP: 1.00D+00 1.10D+00 6.50D-01 8.97D-01 5.85D-01
E= -1732.79356451196 Delta-E= -0.000000000663 Rises=F Damp=F
DIIS: error= 2.54D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79356451196 IErMin= 6 ErrMin= 2.54D-07
ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 9.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.706D-03-0.135D-01 0.971D-02 0.103D+00 0.230D+00 0.670D+00
Coeff: 0.706D-03-0.135D-01 0.971D-02 0.103D+00 0.230D+00 0.670D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.63D-08 MaxDP=1.39D-06 DE=-6.63D-10 OVMax= 1.67D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.07D-08 CP: 1.00D+00 1.10D+00 6.53D-01 9.08D-01 6.40D-01
CP: 7.08D-01
E= -1732.79356451202 Delta-E= -0.000000000064 Rises=F Damp=F
DIIS: error= 8.73D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79356451202 IErMin= 7 ErrMin= 8.73D-08
ErrMax= 8.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-12 BMatP= 5.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.525D-03-0.879D-02 0.800D-03 0.344D-01 0.107D+00 0.399D+00
Coeff-Com: 0.467D+00
Coeff: 0.525D-03-0.879D-02 0.800D-03 0.344D-01 0.107D+00 0.399D+00
Coeff: 0.467D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.77D-09 MaxDP=3.48D-07 DE=-6.37D-11 OVMax= 8.77D-07

Error on total polarization charges = 0.01274

SCF Done: E(RB3LYP) = -1732.79356451 A.U. after 7 cycles
NFock= 7 Conv=0.58D-08 -V/T= 2.0079
KE= 1.719270877041D+03 PE=-9.670901155294D+03 EE= 3.425196383372D+03
Leave Link 502 at Thu Oct 20 16:13:33 2022, MaxMem= 27487764480 cpu:
565.1 elap: 75.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 281
Leave Link 701 at Thu Oct 20 16:13:36 2022, MaxMem= 27487764480 cpu:
27.1 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:13:36 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:14:09 2022, MaxMem= 27487764480 cpu:
220.7 elap: 32.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28688218D+01-1.00860428D-01-2.56606380D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000002971 -0.000001153 0.000012041
2 6 -0.001174781 0.001811507 0.001523773
3 6 0.001707238 -0.001805808 -0.003286004
4 6 0.000013556 0.000019906 0.000008926
5 6 -0.000000826 -0.000008243 0.000002596
6 6 -0.000000338 0.000010342 -0.000010296
7 1 0.000001326 -0.000002746 -0.000007990
8 1 -0.000000267 -0.000007347 0.000012641
9 1 0.000003119 -0.000001933 -0.000003291
10 1 -0.000000767 0.000000571 0.000000620
11 1 0.000001883 0.000002097 -0.000002108
12 7 -0.000647858 -0.001755059 0.003791218
13 1 -0.000023424 0.000060678 0.000013587
14 6 0.000043272 0.002296888 -0.003034069
15 7 0.000430832 -0.000350229 0.001729804
16 1 0.000016762 -0.000014999 0.000033579
17 6 -0.000843654 -0.001120249 -0.001218777
18 6 0.000501761 0.000901347 0.000493090
19 6 -0.000005905 -0.000004071 0.000010327
20 6 -0.000021449 -0.000000013 0.000014224
21 1 -0.000018159 0.000006394 0.000017528
22 16 0.000008031 0.000010563 -0.000006445
23 1 0.000003385 -0.000003339 -0.000003137
24 1 0.000002855 -0.000001309 -0.000002317
25 8 -0.000033454 -0.000001148 -0.000077872
26 1 0.000062908 -0.000072801 0.000056863
27 8 -0.000063021 0.000074809 -0.000023130
28 6 0.000038991 -0.000014157 0.000033477
29 6 -0.000001632 -0.000017476 0.000047151
30 6 -0.000035868 0.000022750 -0.000067254
31 6 0.000001111 -0.000055250 -0.000083253
32 1 0.000007168 0.000001930 -0.000006846
33 6 0.000033746 -0.000079362 0.000034002
34 8 0.000025265 -0.000004549 -0.000023790
35 6 0.000012615 0.000092203 0.000021297
36 1 -0.000009241 -0.000003600 -0.000022093
37 1 -0.000016246 -0.000009767 -0.000005398
38 6 -0.000013628 0.000019816 0.000002084
39 6 -0.000120929 -0.000114972 -0.000014933
40 1 0.000004121 0.000009967 -0.000007054
41 1 0.000001337 0.000007712 -0.000003355
42 1 0.000012311 -0.000004139 -0.000010031
43 1 0.000000317 0.000038184 -0.000002774
44 8 0.000030714 0.000068725 0.000087664
45 6 0.000087640 -0.000034814 0.000003132
46 1 0.000013664 -0.000000078 -0.000041824
47 8 -0.000029564 0.000004593 -0.000008460
48 8 -0.000007888 0.000027628 0.000022879
-------------------------------------------------------------------
Cartesian Forces: Max 0.003791218 RMS 0.000669324
Leave Link 716 at Thu Oct 20 16:14:09 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:14:10 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.457362 1.412968 -0.456760
2 6 0 3.183067 0.986138 -0.834293
3 6 0 2.551749 -0.034568 -0.117897
4 6 0 3.205592 -0.645535 0.956842
5 6 0 4.485898 -0.225195 1.321636
6 6 0 5.112080 0.806434 0.618068
7 1 0 4.943008 2.211484 -1.009631
8 1 0 2.660064 1.443654 -1.667049
9 1 0 2.710909 -1.445329 1.500017
10 1 0 4.991533 -0.702379 2.155679
11 1 0 6.106953 1.133912 0.904419
12 7 0 1.266622 -0.507788 -0.545112
13 1 0 1.224309 -1.490348 -0.785637
14 6 0 0.107031 0.076734 -0.081952
15 7 0 -1.039100 -0.630140 -0.344201
16 1 0 -0.977135 -1.546218 -0.767519
17 6 0 -2.321661 -0.173531 0.067768
18 6 0 -3.162047 0.661479 -0.740306
19 6 0 -2.909351 -0.537146 1.251247
20 6 0 -4.363729 0.922344 -0.149240
21 1 0 -2.862722 1.043694 -1.708714
22 16 0 -4.493282 0.143707 1.401466
23 1 0 -2.498354 -1.162571 2.030913
24 1 0 -5.184502 1.518726 -0.521769
25 8 0 0.090932 1.174429 0.490142
26 1 0 0.568480 2.734796 -0.354607
27 8 0 0.815781 3.684889 -0.370421
28 6 0 0.531632 4.275095 -1.564996
29 6 0 0.574349 5.666887 -1.657729
30 6 0 0.212882 3.531891 -2.721518
31 6 0 0.301997 6.316504 -2.864065
32 1 0 0.819630 6.231206 -0.762455
33 6 0 -0.064689 4.184563 -3.922628
34 8 0 0.205976 2.167510 -2.548351
35 6 0 -0.022804 5.583546 -4.009368
36 1 0 0.353969 7.399035 -2.917523
37 1 0 -0.331075 3.627995 -4.812159
38 6 0 -0.087161 1.349367 -3.676666
39 6 0 -0.300332 6.275110 -5.335421
40 1 0 0.636700 1.507773 -4.484459
41 1 0 -0.019444 0.320501 -3.323380
42 1 0 -1.096889 1.540465 -4.058704
43 1 0 -0.919552 7.165150 -5.140469
44 8 0 -0.957465 5.422850 -6.259611
45 6 0 1.024829 6.792382 -6.011367
46 1 0 -0.277488 5.410821 -6.979173
47 8 0 1.692919 7.658266 -5.409194
48 8 0 1.256977 6.256743 -7.137649
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395902 0.000000
3 C 2.416929 1.397722 0.000000
4 C 2.793320 2.423021 1.398520 0.000000
5 C 2.418074 2.795125 2.418579 1.396046 0.000000
6 C 1.397066 2.421308 2.793604 2.420264 1.396914
7 H 1.085885 2.151652 3.399714 3.879200 3.403110
8 H 2.167030 1.084590 2.144002 3.398105 3.879557
9 H 3.879295 3.403522 2.152492 1.086010 2.161280
10 H 3.403655 3.880924 3.401127 2.151750 1.085818
11 H 2.156811 3.405006 3.879426 3.403979 2.156168
12 N 3.725309 2.447080 1.434573 2.456511 3.732069
13 H 4.357755 3.157860 2.080208 2.770455 4.084014
14 C 4.566331 3.294697 2.447514 3.346916 4.608220
15 N 5.864985 4.547443 3.646932 4.439635 5.784859
16 H 6.195733 4.870787 3.893599 4.613009 5.996198
17 C 6.981924 5.697419 4.878925 5.618164 6.922262
18 C 7.661626 6.354110 5.789589 6.718290 7.970499
19 C 7.809526 6.617207 5.652500 6.122986 7.402161
20 C 8.840075 7.578094 6.981440 7.808731 9.044126
21 H 7.435548 6.108968 5.745420 6.839819 8.049554
22 S 9.229196 8.039568 7.209211 7.751984 8.987110
23 H 7.823292 6.716019 5.602974 5.827174 7.082480
24 H 9.642663 8.390324 7.900976 8.789994 9.997802
25 O 4.474285 3.369107 2.808381 3.637470 4.686796
26 H 4.108657 3.181819 3.414494 4.483403 5.188208
27 O 4.293039 3.619734 4.112385 5.121074 5.623306
28 C 4.983103 4.287339 4.974753 6.141851 6.649923
29 C 5.883531 5.421519 6.227984 7.321619 7.674208
30 C 5.256860 4.343326 4.996876 6.319615 6.980075
31 C 6.863442 6.390097 7.275915 8.455778 8.821504
32 H 6.044994 5.753410 6.532657 7.479195 7.711683
33 C 6.335844 5.505965 6.254821 7.604855 8.225333
34 O 4.797746 3.632727 4.032233 5.403452 6.246564
35 C 7.077190 6.441651 7.303087 8.595769 9.082371
36 H 7.663300 7.312242 8.241759 9.373237 9.652574
37 H 6.841416 5.928914 6.615220 8.003278 8.699066
38 C 5.569967 4.348036 4.641547 6.024223 6.955224
39 C 8.371225 7.769650 8.670004 9.988965 10.463191
40 H 5.552369 4.481049 5.011296 6.390908 7.178456
41 H 5.427042 4.110317 4.124588 5.445584 6.494002
42 H 6.621175 5.387219 5.596718 6.960291 7.951926
43 H 9.161655 8.576411 9.439920 10.733164 11.206912
44 O 8.892276 8.140178 8.934128 10.306966 10.908983
45 C 8.460144 8.072952 9.147224 10.422777 10.723727
46 H 8.996861 8.325432 9.205105 10.573157 11.106662
47 O 8.436379 8.226029 9.376305 10.572025 10.735630
48 O 8.850926 8.439277 9.514932 10.814774 11.135571
6 7 8 9 10
6 C 0.000000
7 H 2.156885 0.000000
8 H 3.411772 2.496717 0.000000
9 H 3.407916 4.965166 4.287087 0.000000
10 H 2.157614 4.302574 4.965326 2.486587 0.000000
11 H 1.085823 2.485864 4.311547 4.305848 2.486318
12 N 4.227021 4.596306 2.647366 2.673480 4.605116
13 H 4.728673 5.251900 3.383289 2.726943 4.843987
14 C 5.106173 5.366975 3.301360 3.405801 5.428846
15 N 6.389579 6.656068 4.442337 4.257727 6.528641
16 H 6.673331 7.016198 4.793506 4.330538 6.699414
17 C 7.518222 7.721691 5.517469 5.384754 7.623770
18 C 8.386141 8.256329 5.947068 6.629426 8.759435
19 C 8.157787 8.621258 6.592299 5.698597 7.954199
20 C 9.507531 9.434909 7.204802 7.640447 9.771044
21 H 8.310696 7.923501 5.537406 6.896126 8.925896
22 S 9.660015 9.956539 7.891515 7.378016 9.552299
23 H 7.986978 8.717972 6.861240 5.243875 7.505049
24 H 10.383939 10.162893 7.928084 8.672414 10.754243
25 O 5.036240 5.183382 3.365470 3.840216 5.505662
26 H 5.030803 4.454146 2.786445 5.050057 6.138331
27 O 5.265054 4.428715 3.178955 5.780067 6.562485
28 C 6.146371 4.901751 3.543684 6.845933 7.649143
29 C 7.028105 5.607587 4.710201 8.069688 8.638354
30 C 6.525572 5.200782 3.385460 6.988148 8.034401
31 C 8.100803 6.467542 5.544185 9.224647 9.821115
32 H 7.054014 5.763810 5.208275 8.223436 8.602028
33 C 7.669981 6.120100 4.474873 8.294860 9.294805
34 O 5.995714 4.980870 2.706142 5.976334 7.298336
35 C 8.402440 6.710329 5.461038 9.339785 10.132336
36 H 8.865800 7.184011 6.507558 10.163296 10.624372
37 H 8.190025 6.654448 4.859010 8.650771 9.779216
38 C 6.765473 5.758379 3.405099 6.514413 8.001191
39 C 9.728548 7.919478 6.750101 10.742251 11.524139
40 H 6.823245 5.577986 3.469281 6.988354 8.242619
41 H 6.488735 5.792683 3.344349 5.817056 7.495083
42 H 7.807835 6.799079 4.454670 7.369781 8.984308
43 H 10.486877 8.716205 7.590376 11.463709 12.250417
44 O 10.269038 8.525886 7.071926 10.992755 11.988583
45 C 9.822759 7.832887 7.082089 11.274911 11.773140
46 H 10.390664 8.551302 7.251640 11.306368 12.189312
47 O 9.745057 7.719240 7.318498 11.473837 11.747704
48 O 10.233221 8.216054 7.420373 11.663837 12.195992
11 12 13 14 15
11 H 0.000000
12 N 5.312732 0.000000
13 H 5.795104 1.012456 0.000000
14 C 6.171678 1.378707 2.049202 0.000000
15 N 7.465722 2.317690 2.461269 1.371882 0.000000
16 H 7.756466 2.482387 2.202227 2.068669 1.011057
17 C 8.570352 3.655561 3.877656 2.446139 1.422383
18 C 9.425639 4.584582 4.885953 3.385591 2.516363
19 C 9.176408 4.546045 4.705809 3.354524 2.460070
20 C 10.525690 5.822615 6.119825 4.550525 3.674422
21 H 9.343001 4.562077 4.896659 3.521477 2.826520
22 S 10.657980 6.114745 6.335962 4.834036 3.946843
23 H 8.977424 4.608654 4.679595 3.576047 2.837970
24 H 11.387671 6.761976 7.084986 5.502100 4.672635
25 O 6.030404 2.298663 3.164363 1.237936 2.286825
26 H 5.901073 3.322355 4.297411 2.711562 3.729237
27 O 6.010757 4.220464 5.207915 3.688404 4.696887
28 C 6.859246 4.945335 5.858970 4.472800 5.293285
29 C 7.597512 6.312193 7.239407 5.826772 6.631827
30 C 7.323783 4.708091 5.476632 4.349324 4.953947
31 C 8.646286 7.271795 8.131264 6.834683 7.510267
32 H 7.531046 6.757298 7.732185 6.232849 7.120946
33 C 8.408093 5.932804 6.611115 5.626236 6.077498
34 O 6.914584 3.506445 4.186178 3.234850 3.772974
35 C 9.028758 7.125170 7.873227 6.765089 7.285341
36 H 9.325011 8.305367 9.182786 7.856051 8.545775
37 H 8.963701 6.153457 6.695486 5.931126 6.212541
38 C 7.707128 3.884378 4.259341 3.818282 3.991236
39 C 10.316048 8.450451 9.128385 8.135401 8.552224
40 H 7.687877 4.469647 4.797426 4.659451 4.951839
41 H 7.487901 3.171562 3.356522 3.253041 3.289213
42 H 8.757467 4.703919 5.028594 4.405280 4.302604
43 H 11.058403 9.207097 9.923625 8.768586 9.153415
44 O 10.937290 8.530799 9.083878 8.238785 8.463890
45 C 10.279804 9.123097 9.795492 9.005567 9.564016
46 H 11.009272 8.877576 9.393690 8.727657 9.005338
47 O 10.095177 9.514487 10.261287 9.400754 10.090379
48 O 10.697688 9.445661 10.018310 9.449748 9.942437
16 17 18 19 20
16 H 0.000000
17 C 2.095167 0.000000
18 C 3.106204 1.434041 0.000000
19 C 2.971044 1.370481 2.338127 0.000000
20 C 4.236164 2.327676 1.364350 2.491322 0.000000
21 H 3.339002 2.220421 1.083281 3.355979 2.167881
22 S 4.463590 2.568137 2.574386 1.730596 1.740043
23 H 3.208194 2.205302 3.383386 1.080720 3.546767
24 H 5.211163 3.377447 2.207478 3.542105 1.080795
25 O 3.181886 2.795711 3.515536 3.537014 4.507368
26 H 4.570175 4.121854 4.285351 5.037824 5.258692
27 O 5.544070 4.992289 5.010084 5.859351 5.874343
28 C 6.066303 5.531498 5.232742 6.552041 6.099988
29 C 7.431586 6.743493 6.313195 7.686894 7.012193
30 C 5.569689 5.285279 4.853309 6.487546 5.862739
31 C 8.237358 7.589451 6.963422 8.615164 7.631267
32 H 7.982275 7.181757 6.846612 7.985667 7.444949
33 C 6.605234 6.325359 5.668591 7.560134 6.585004
34 O 4.285194 4.325910 4.108617 5.608687 5.309273
35 C 7.890112 7.419684 6.690916 8.571411 7.447887
36 H 9.295800 8.568238 7.905524 9.539961 8.477476
37 H 6.599166 6.498286 5.778807 7.794921 6.732434
38 C 4.199953 4.618766 4.307009 5.983980 5.560047
39 C 9.082785 8.652468 7.798548 9.828429 8.488804
40 H 5.074147 5.683436 5.400497 7.046594 6.643880
41 H 3.306696 4.128457 4.082217 5.478534 5.413889
42 H 4.513741 4.633101 4.006153 5.983065 5.132078
43 H 9.747509 9.107572 8.166269 10.204836 8.703295
44 O 8.873070 8.556649 7.615351 9.784907 8.318283
45 C 10.051769 9.832539 9.105053 11.042885 9.892343
46 H 9.352783 9.220792 8.354663 10.490225 9.137384
47 O 10.648796 10.365858 9.712067 11.519858 10.474863
48 O 10.317752 10.299180 9.579183 11.571032 10.434846
21 22 23 24 25
21 H 0.000000
22 S 3.625179 0.000000
23 H 4.357198 2.466233 0.000000
24 H 2.650502 2.463188 4.573940 0.000000
25 O 3.684580 4.786222 3.813129 5.382631 0.000000
26 H 4.057903 5.951383 5.503239 5.882480 1.837497
27 O 4.722110 6.623119 6.344113 6.381110 2.751069
28 C 4.688736 7.149687 7.188851 6.431180 3.745923
29 C 5.761074 8.095991 8.347999 7.187629 5.002921
30 C 4.083654 7.115249 7.209325 6.166318 3.985882
31 C 6.257220 8.904654 9.366928 7.655500 6.142978
32 H 6.431594 8.364642 8.572040 7.636426 5.260322
33 C 4.753468 8.017913 8.364163 6.699628 5.343937
34 O 3.374146 6.463734 6.274751 5.795275 3.198732
35 C 5.828241 8.879986 9.387409 7.438363 6.300701
36 H 7.224865 9.735979 10.291932 8.425695 7.101203
37 H 4.766468 8.250659 8.629847 6.812651 5.857685
38 C 3.416140 6.830443 6.685817 5.997078 4.174280
39 C 6.861965 10.027990 10.696415 8.345631 7.752885
40 H 4.490666 7.926002 7.707747 7.041976 5.015539
41 H 3.348789 6.509275 6.083827 5.996883 3.909518
42 H 2.981174 6.580264 6.808373 5.405457 4.715602
43 H 7.281831 10.240562 11.102804 8.450106 8.283332
44 O 6.596793 9.953063 10.699294 8.126061 8.044090
45 C 8.165371 11.384398 11.847884 9.823590 8.643100
46 H 7.316623 10.758742 11.372044 8.995847 8.594965
47 O 8.843075 11.879511 12.277179 10.434548 8.911154
48 O 8.580276 11.972935 12.377853 10.378407 9.239738
26 27 28 29 30
26 H 0.000000
27 O 0.981878 0.000000
28 C 1.959316 1.362385 0.000000
29 C 3.208633 2.375662 1.395532 0.000000
30 C 2.522713 2.431986 1.411204 2.412575 0.000000
31 C 4.381441 3.661643 2.430568 1.396934 2.789683
32 H 3.529065 2.576322 2.133866 1.086339 3.390040
33 C 3.903012 3.693654 2.433562 2.781263 1.394881
34 O 2.294719 2.723542 2.348394 3.629676 1.375343
35 C 4.671432 4.189279 2.827437 2.427703 2.433803
36 H 5.326320 4.527238 3.408797 2.153133 3.874678
37 H 4.634305 4.587761 3.421560 3.863587 2.162384
38 C 3.658601 4.147436 3.660866 4.811931 2.401196
39 C 6.172291 5.710183 4.348372 3.828893 3.823759
40 H 4.308819 4.658026 4.023975 5.029167 2.717468
41 H 3.871446 4.553754 4.362845 5.631237 3.275552
42 H 4.233228 4.675500 4.043373 5.058170 2.733010
43 H 6.689301 6.154426 4.821033 4.075047 4.509357
44 O 6.665075 6.391203 5.057090 4.856267 4.178940
45 C 6.976475 6.443639 5.133244 4.519274 4.702464
46 H 7.194557 6.917347 5.590874 5.395273 4.679580
47 O 7.145192 6.476599 5.250933 4.392070 5.142090
48 O 7.673839 7.252893 5.958818 5.553686 5.293124
31 32 33 34 35
31 C 0.000000
32 H 2.166099 0.000000
33 C 2.408358 3.867488 0.000000
34 O 4.162096 4.481029 2.455687 0.000000
35 C 1.398013 3.416372 1.402296 3.722394 0.000000
36 H 1.085096 2.494991 3.393868 5.246622 2.151763
37 H 3.379930 4.949841 1.082587 2.747047 2.136278
38 C 5.048188 5.757364 2.845933 1.424213 4.247717
39 C 2.544035 4.708318 2.534147 4.989638 1.521085
40 H 5.085429 6.016443 2.823615 2.090284 4.156030
41 H 6.022154 6.496061 3.910514 2.015670 5.307564
42 H 5.118065 6.044944 2.841691 2.090888 4.183611
43 H 2.719264 4.802500 3.331340 5.741280 2.141265
44 O 3.730227 5.833543 2.791396 5.071912 2.441927
45 C 3.264116 5.282811 3.514342 5.835447 2.562580
46 H 4.253255 6.365869 3.300221 5.512258 2.985706
47 O 3.195727 4.938756 4.167214 6.367403 3.034416
48 O 4.379392 6.390228 4.046861 6.236031 3.446328
36 37 38 39 40
36 H 0.000000
37 H 4.275473 0.000000
38 C 6.113049 2.557534 0.000000
39 C 2.745460 2.698512 5.201909 0.000000
40 H 6.102638 2.353576 1.096173 4.932512 0.000000
41 H 7.099986 3.640480 1.089937 6.291628 1.785565
42 H 6.142485 2.347754 1.096368 4.968036 1.785404
43 H 2.572556 3.600771 6.054661 1.101640 5.904082
44 O 4.098136 2.389348 4.901254 1.418555 4.584796
45 C 3.223344 3.645534 6.026090 1.574968 5.514453
46 H 4.566042 2.806651 5.238147 1.857267 4.721559
47 O 2.840495 4.549295 6.780305 2.427264 6.308668
48 O 4.464271 3.852288 6.153653 2.381926 5.475114
41 42 43 44 45
41 H 0.000000
42 H 1.786030 0.000000
43 H 7.138713 5.730510 0.000000
44 O 5.961149 4.465013 2.071117 0.000000
45 C 7.085268 5.991429 2.162877 2.422134 0.000000
46 H 6.272381 4.917338 2.621212 0.990092 2.131054
47 O 7.818286 6.858159 2.672149 3.569990 1.248483
48 O 7.170555 6.104413 3.090503 2.523902 1.268587
46 47 48
46 H 0.000000
47 O 3.376144 0.000000
48 O 1.759341 2.267569 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.11D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.960828 4.453417 0.115690
2 6 0 1.194391 3.187467 -0.424089
3 6 0 2.506030 2.732294 -0.585478
4 6 0 3.582018 3.553189 -0.233004
5 6 0 3.343719 4.824238 0.292915
6 6 0 2.033541 5.274798 0.471239
7 1 0 -0.059019 4.802191 0.247653
8 1 0 0.374480 2.536588 -0.707709
9 1 0 4.597518 3.194500 -0.372721
10 1 0 4.181189 5.459798 0.564404
11 1 0 1.849700 6.262725 0.882595
12 7 0 2.741209 1.454158 -1.192981
13 1 0 3.296852 1.471864 -2.039157
14 6 0 2.793023 0.306606 -0.430569
15 7 0 3.289288 -0.794981 -1.080407
16 1 0 3.658782 -0.700303 -2.016754
17 6 0 3.416525 -2.058717 -0.440128
18 6 0 2.384310 -3.054209 -0.440887
19 6 0 4.561032 -2.476379 0.187469
20 6 0 2.762860 -4.200680 0.194529
21 1 0 1.411934 -2.899619 -0.892646
22 16 0 4.391511 -4.087364 0.796530
23 1 0 5.482526 -1.927525 0.319995
24 1 0 2.194660 -5.107160 0.348024
25 8 0 2.385862 0.257957 0.737481
26 1 0 0.618177 0.499123 1.177397
27 8 0 -0.115681 0.658574 1.809941
28 6 0 -1.309405 0.192074 1.347887
29 6 0 -2.386486 0.101578 2.230620
30 6 0 -1.506386 -0.187134 0.002934
31 6 0 -3.632852 -0.359784 1.800339
32 1 0 -2.225823 0.394643 3.264271
33 6 0 -2.750707 -0.653346 -0.421333
34 8 0 -0.399931 -0.054624 -0.803148
35 6 0 -3.828838 -0.744630 0.470707
36 1 0 -4.460638 -0.409531 2.500145
37 1 0 -2.910147 -0.967343 -1.445042
38 6 0 -0.527177 -0.398740 -2.179293
39 6 0 -5.185644 -1.228165 -0.018139
40 1 0 -1.288643 0.213690 -2.675976
41 1 0 0.447202 -0.201777 -2.626233
42 1 0 -0.781575 -1.457667 -2.305689
43 1 0 -5.612071 -1.897638 0.745783
44 8 0 -5.099319 -1.906800 -1.260838
45 6 0 -6.202655 -0.037391 -0.186273
46 1 0 -5.671593 -1.312970 -1.808698
47 8 0 -6.517652 0.614954 0.830552
48 8 0 -6.607019 0.113825 -1.379142
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1711608 0.0866785
0.0641224
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.2953621243 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model :C-PCM.
Atomic radii :UFF (Universal Force Field).
Polarization charges :Total charges.
Charge compensation :None.
Solution method :On-the-fly selection.
Cavity type :Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm :GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3878
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.12D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 256
GePol: Fraction of low-weight points (<1% of avg) = 6.60%
GePol: Cavity surface area = 491.267 Ang**2
GePol: Cavity volume = 542.606 Ang**3
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
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25.8 elap: 3.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:14:14 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000135 -0.000046 -0.000727 Ang= -0.08 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:14:15 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45116652.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3456.
Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1176 624.
Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3456.
Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3158 192.
E= -1732.79354608907
DIIS: error= 9.23D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79354608907 IErMin= 1 ErrMin= 9.23D-05
ErrMax= 9.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 9.88D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.901 Goal= None Shift= 0.000
RMSDP=1.10D-05 MaxDP=6.55D-04 OVMax= 7.58D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.10D-05 CP: 1.00D+00
E= -1732.79356564067 Delta-E= -0.000019551607 Rises=F Damp=F
DIIS: error= 1.19D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79356564067 IErMin= 2 ErrMin= 1.19D-05
ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 9.88D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.736D-01 0.107D+01
Coeff: -0.736D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.59D-06 MaxDP=7.76D-05 DE=-1.96D-05 OVMax= 1.31D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.27D-06 CP: 1.00D+00 1.09D+00
E= -1732.79356581680 Delta-E= -0.000000176123 Rises=F Damp=F
DIIS: error= 1.14D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79356581680 IErMin= 3 ErrMin= 1.14D-05
ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.461D-01 0.600D+00 0.446D+00
Coeff: -0.461D-01 0.600D+00 0.446D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.99D-07 MaxDP=6.55D-05 DE=-1.76D-07 OVMax= 8.29D-05
Cycle 4 Pass 1 IDiag 1:
RMSU= 5.32D-07 CP: 1.00D+00 1.10D+00 6.48D-01
E= -1732.79356589914 Delta-E= -0.000000082343 Rises=F Damp=F
DIIS: error= 4.04D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79356589914 IErMin= 4 ErrMin= 4.04D-06
ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.852D-02 0.931D-01 0.242D+00 0.673D+00
Coeff: -0.852D-02 0.931D-01 0.242D+00 0.673D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.15D-07 MaxDP=2.00D-05 DE=-8.23D-08 OVMax= 3.26D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.45D-07 CP: 1.00D+00 1.10D+00 7.38D-01 8.01D-01
E= -1732.79356590693 Delta-E= -0.000000007793 Rises=F Damp=F
DIIS: error= 1.63D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79356590693 IErMin= 5 ErrMin= 1.63D-06
ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.163D-02 0.957D-02 0.109D+00 0.393D+00 0.489D+00
Coeff: -0.163D-02 0.957D-02 0.109D+00 0.393D+00 0.489D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=7.84D-08 MaxDP=8.78D-06 DE=-7.79D-09 OVMax= 1.31D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.31D-08 CP: 1.00D+00 1.10D+00 7.45D-01 8.42D-01 6.38D-01
E= -1732.79356590796 Delta-E= -0.000000001028 Rises=F Damp=F
DIIS: error= 5.46D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79356590796 IErMin= 6 ErrMin= 5.46D-07
ErrMax= 5.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.52D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.719D-03-0.137D-01 0.157D-01 0.964D-01 0.284D+00 0.617D+00
Coeff: 0.719D-03-0.137D-01 0.157D-01 0.964D-01 0.284D+00 0.617D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.67D-08 MaxDP=2.62D-06 DE=-1.03D-09 OVMax= 3.52D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.49D-08 CP: 1.00D+00 1.10D+00 7.51D-01 8.52D-01 6.82D-01
CP: 6.34D-01
E= -1732.79356590813 Delta-E= -0.000000000169 Rises=F Damp=F
DIIS: error= 9.67D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79356590813 IErMin= 7 ErrMin= 9.67D-08
ErrMax= 9.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.478D-03-0.820D-02 0.354D-02 0.354D-01 0.137D+00 0.351D+00
Coeff-Com: 0.481D+00
Coeff: 0.478D-03-0.820D-02 0.354D-02 0.354D-01 0.137D+00 0.351D+00
Coeff: 0.481D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=7.60D-09 MaxDP=4.62D-07 DE=-1.69D-10 OVMax= 9.99D-07

Error on total polarization charges = 0.01274

SCF Done: E(RB3LYP) = -1732.79356591 A.U. after 7 cycles
NFock= 7 Conv=0.76D-08 -V/T= 2.0079
KE= 1.719270525092D+03 PE=-9.670210773547D+03 EE= 3.424851320423D+03
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 282
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28785710D+01-8.22310537D-02-2.56720366D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000005401 -0.000003237 0.000022479
2 6 -0.001168532 0.001808182 0.001520036
3 6 0.001678540 -0.001800740 -0.003274200
4 6 0.000030130 0.000029911 0.000008745
5 6 -0.000006773 -0.000018783 0.000004038
6 6 -0.000003530 0.000022922 -0.000019375
7 1 0.000000388 -0.000003736 -0.000012706
8 1 -0.000002905 -0.000015770 0.000013661
9 1 0.000005240 -0.000007583 -0.000005369
10 1 -0.000003924 0.000002129 0.000003016
11 1 0.000001207 -0.000000266 -0.000003191
12 7 -0.000598410 -0.001764366 0.003743536
13 1 -0.000055011 0.000085747 0.000038213
14 6 0.000104808 0.002354451 -0.002945228
15 7 0.000383849 -0.000366604 0.001669697
16 1 0.000025285 -0.000011445 0.000031007
17 6 -0.000880429 -0.001106911 -0.001203306
18 6 0.000540593 0.000863673 0.000495646
19 6 -0.000008660 0.000001349 0.000028416
20 6 -0.000050650 0.000003563 0.000042261
21 1 -0.000013774 0.000016006 0.000003749
22 16 0.000016724 0.000015641 -0.000027016
23 1 0.000006090 -0.000007914 -0.000009337
24 1 0.000007899 -0.000001143 -0.000009671
25 8 -0.000042352 -0.000047290 -0.000105538
26 1 0.000070256 -0.000087949 0.000058357
27 8 -0.000068066 0.000081939 -0.000047052
28 6 0.000040158 0.000022180 0.000077758
29 6 0.000000027 -0.000044137 0.000082265
30 6 -0.000071007 0.000050839 -0.000128949
31 6 -0.000005759 -0.000085302 -0.000146417
32 1 0.000014381 0.000002123 -0.000012648
33 6 0.000052797 -0.000147689 0.000053596
34 8 0.000060640 -0.000024286 -0.000023850
35 6 0.000025134 0.000189286 0.000045407
36 1 -0.000013814 -0.000001243 -0.000047042
37 1 -0.000021536 -0.000006570 -0.000006068
38 6 -0.000044140 0.000027991 0.000031230
39 6 -0.000286001 -0.000238291 -0.000043653
40 1 0.000011127 0.000015961 -0.000015429
41 1 -0.000007373 0.000008754 -0.000004652
42 1 0.000022910 -0.000012669 -0.000015665
43 1 0.000003648 0.000049415 0.000003969
44 8 0.000087677 0.000132484 0.000146472
45 6 0.000195487 -0.000024506 0.000012896
46 1 0.000003448 0.000003404 -0.000050556
47 8 -0.000028378 0.000010939 -0.000000927
48 8 -0.000012818 0.000029547 0.000021397
-------------------------------------------------------------------
Cartesian Forces: Max 0.003743536 RMS 0.000665077
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0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:15:58 2022, MaxMem= 27487764480 cpu:
9.9 elap: 2.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.448476 1.420368 -0.464636
2 6 0 3.174720 0.989990 -0.839995
3 6 0 2.546515 -0.030752 -0.120946
4 6 0 3.202870 -0.638124 0.954312
5 6 0 4.482606 -0.214204 1.316952
6 6 0 5.105711 0.817440 0.610685
7 1 0 4.931733 2.218910 -1.019563
8 1 0 2.649740 1.444766 -1.672997
9 1 0 2.710539 -1.437927 1.499600
10 1 0 4.990178 -0.688615 2.151402
11 1 0 6.100149 1.147728 0.895325
12 7 0 1.261957 -0.507861 -0.545660
13 1 0 1.222082 -1.490793 -0.784963
14 6 0 0.101523 0.074691 -0.082387
15 7 0 -1.043172 -0.636487 -0.339476
16 1 0 -0.979360 -1.555854 -0.755346
17 6 0 -2.325915 -0.182327 0.074753
18 6 0 -3.170973 0.647862 -0.733402
19 6 0 -2.909278 -0.544143 1.260922
20 6 0 -4.371780 0.906949 -0.139810
21 1 0 -2.875614 1.027840 -1.703899
22 16 0 -4.494926 0.132236 1.413394
23 1 0 -2.494284 -1.165920 2.041394
24 1 0 -5.195385 1.499727 -0.511839
25 8 0 0.083236 1.174486 0.485652
26 1 0 0.568907 2.732694 -0.356111
27 8 0 0.818502 3.682280 -0.371752
28 6 0 0.536242 4.273670 -1.566156
29 6 0 0.582537 5.665430 -1.658143
30 6 0 0.215809 3.531961 -2.723176
31 6 0 0.312159 6.316410 -2.864170
32 1 0 0.829074 6.228611 -0.762499
33 6 0 -0.059864 4.186048 -3.923981
34 8 0 0.205207 2.167531 -2.550894
35 6 0 -0.014359 5.584940 -4.009933
36 1 0 0.366926 7.398825 -2.916999
37 1 0 -0.327662 3.630601 -4.813801
38 6 0 -0.089404 1.350852 -3.679880
39 6 0 -0.289971 6.278135 -5.335506
40 1 0 0.634745 1.508614 -4.487538
41 1 0 -0.023479 0.321583 -3.327397
42 1 0 -1.098786 1.544081 -4.061761
43 1 0 -0.908441 7.168642 -5.140214
44 8 0 -0.947351 5.427425 -6.261061
45 6 0 1.036072 6.794780 -6.009719
46 1 0 -0.266924 5.415493 -6.980216
47 8 0 1.704405 7.659301 -5.405908
48 8 0 1.268755 6.260406 -7.136451
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395913 0.000000
3 C 2.416885 1.397708 0.000000
4 C 2.793267 2.423032 1.398529 0.000000
5 C 2.418067 2.795186 2.418606 1.396045 0.000000
6 C 1.397067 2.421357 2.793600 2.420238 1.396912
7 H 1.085887 2.151647 3.399671 3.879149 3.403096
8 H 2.167068 1.084582 2.143985 3.398108 3.879610
9 H 3.879239 3.403520 2.152490 1.086007 2.161267
10 H 3.403661 3.880986 3.401153 2.151754 1.085818
11 H 2.156815 3.405047 3.879425 3.403965 2.156171
12 N 3.725391 2.447214 1.434609 2.456426 3.732042
13 H 4.357418 3.157548 2.080086 2.770495 4.083961
14 C 4.566505 3.294888 2.447568 3.346820 4.608199
15 N 5.865536 4.548248 3.646987 4.438779 5.784141
16 H 6.197081 4.872871 3.893609 4.610445 5.993956
17 C 6.982260 5.698077 4.878714 5.616835 6.920985
18 C 7.663225 6.355803 5.790102 6.717738 7.970218
19 C 7.808547 6.616831 5.651443 6.120555 7.399456
20 C 8.841156 7.579368 6.981578 7.807667 9.043190
21 H 7.438559 6.111817 5.746811 6.840284 8.050566
22 S 9.228798 8.039712 7.208512 7.749856 8.984731
23 H 7.821189 6.714756 5.601247 5.823905 7.078670
24 H 9.644303 8.392031 7.901403 8.789237 9.997277
25 O 4.474241 3.368776 2.808612 3.638311 4.687641
26 H 4.096954 3.171975 3.406298 4.474079 5.176909
27 O 4.278035 3.608246 4.103113 5.109750 5.608918
28 C 4.965910 4.274510 4.965670 6.131018 6.635293
29 C 5.864341 5.408190 6.218253 7.309300 7.657142
30 C 5.241689 4.331645 4.989661 6.311582 6.968640
31 C 6.843837 6.376699 7.266642 8.444084 8.804733
32 H 6.025611 5.740314 6.522332 7.465547 7.693002
33 C 6.319904 5.494387 6.248014 7.597092 8.213625
34 O 4.787072 3.623780 4.027258 5.398532 6.239313
35 C 7.059015 6.429020 7.295087 8.586083 9.067992
36 H 7.642976 7.298686 8.232080 9.360672 9.634489
37 H 6.827288 5.918669 6.609786 7.997361 8.689495
38 C 5.561922 4.341621 4.639278 6.022526 6.951331
39 C 8.353212 7.757460 8.662525 9.979799 10.449074
40 H 5.544012 4.474932 5.009155 6.388856 7.173998
41 H 5.422280 4.106388 4.124359 5.446412 6.493216
42 H 6.612619 5.380488 5.594491 6.958969 7.948211
43 H 9.143317 8.563868 9.431917 10.723420 11.192176
44 O 8.875246 8.128361 8.927474 10.299360 10.896728
45 C 8.442556 8.061976 9.140403 10.413491 10.709088
46 H 8.980468 8.314584 9.199272 10.566101 11.094797
47 O 8.418455 8.215175 9.368932 10.561489 10.719484
48 O 8.834575 8.429434 9.509398 10.806987 11.122475
6 7 8 9 10
6 C 0.000000
7 H 2.156872 0.000000
8 H 3.411823 2.496752 0.000000
9 H 3.407888 4.965113 4.287072 0.000000
10 H 2.157628 4.302573 4.965379 2.486578 0.000000
11 H 1.085825 2.485845 4.311593 4.305835 2.486347
12 N 4.227056 4.596425 2.647562 2.673294 4.605046
13 H 4.728462 5.251519 3.382945 2.727183 4.843994
14 C 5.106264 5.367207 3.301599 3.405535 5.428757
15 N 6.389481 6.656974 4.443814 4.256154 6.527519
16 H 6.672830 7.018524 4.797517 4.325973 6.696019
17 C 7.517701 7.722496 5.518986 5.382620 7.621944
18 C 8.386824 8.258567 5.949672 6.627896 8.758576
19 C 8.155782 8.620704 6.592900 5.695451 7.950801
20 C 9.507580 9.436661 7.207056 7.638413 9.769429
21 H 8.312829 7.927272 5.541148 6.895471 8.926380
22 S 9.658471 9.956676 7.892705 7.375064 9.549118
23 H 7.983769 8.716207 6.861003 5.240011 7.500473
24 H 10.384515 10.165310 7.930781 8.670602 10.753018
25 O 5.036702 5.183090 3.364485 3.841290 5.506718
26 H 5.018514 4.442792 2.778995 5.042254 6.127039
27 O 5.249062 4.413590 3.170669 5.770466 6.547817
28 C 6.128965 4.882740 3.532844 6.837307 7.634269
29 C 7.007831 5.585856 4.699740 8.059616 8.620547
30 C 6.511098 5.183276 3.373912 6.982500 8.023053
31 C 8.080311 6.444575 5.533181 9.215446 9.803581
32 H 7.032498 5.742438 5.198943 8.211748 8.582169
33 C 7.654664 6.100928 4.463576 8.289720 9.283078
34 O 5.986089 4.968668 2.696077 5.973484 7.291440
35 C 8.384169 6.688520 5.449746 9.332775 10.117556
36 H 8.843940 7.160255 6.496892 10.153180 10.605180
37 H 8.176825 6.637044 4.848448 8.647524 9.769805
38 C 6.758897 5.748272 3.396956 6.514904 7.997839
39 C 9.710291 7.897523 6.739238 10.735890 11.509534
40 H 6.816094 5.567358 3.462069 6.988336 8.238515
41 H 6.485597 5.786198 3.338365 5.819848 7.494965
42 H 7.800996 6.788043 4.446066 7.371028 8.981303
43 H 10.468077 8.694093 7.579249 11.456753 12.235108
44 O 10.252434 8.504792 7.060521 10.988224 11.976215
45 C 9.804096 7.811301 7.073453 11.268148 11.757553
46 H 10.374443 8.530742 7.241559 11.302297 12.177179
47 O 9.725191 7.697631 7.310864 11.465509 11.730172
48 O 10.215979 8.195573 7.412614 11.658664 12.182040
11 12 13 14 15
11 H 0.000000
12 N 5.312769 0.000000
13 H 5.794886 1.012428 0.000000
14 C 6.171778 1.378622 2.049392 0.000000
15 N 7.465600 2.317903 2.461640 1.371930 0.000000
16 H 7.755870 2.483095 2.202602 2.068782 1.011067
17 C 8.569770 3.655641 3.878076 2.446059 1.422420
18 C 9.426363 4.584955 4.886250 3.385494 2.516400
19 C 9.174196 4.545796 4.706371 3.354454 2.460113
20 C 10.525720 5.822834 6.120186 4.550427 3.674465
21 H 9.345302 4.562827 4.896843 3.521525 2.826567
22 S 10.656229 6.114680 6.336495 4.834047 3.946909
23 H 8.973891 4.608170 4.680299 3.575999 2.838056
24 H 11.388288 6.762309 7.085315 5.502034 4.672686
25 O 6.030903 2.298539 3.164671 1.237962 2.286755
26 H 5.888365 3.319254 4.295159 2.712628 3.735030
27 O 5.993766 4.217129 5.205218 3.689510 4.703043
28 C 6.840137 4.942785 5.857446 4.474592 5.301786
29 C 7.574555 6.309418 7.237609 5.828442 6.640479
30 C 7.307775 4.707034 5.476981 4.351958 4.964173
31 C 8.622639 7.269683 8.130405 6.836793 7.520224
32 H 7.506529 6.753848 7.729434 6.233988 7.128381
33 C 8.390641 5.932373 6.612363 5.629133 6.088712
34 O 6.904112 3.506480 4.187586 3.237939 3.783032
35 C 9.007642 7.124072 7.873704 6.767709 7.296360
36 H 9.299456 8.303013 9.181622 7.858015 8.555597
37 H 8.948493 6.153924 6.697904 5.934220 6.224112
38 C 7.699631 3.886428 4.263272 3.821909 4.002185
39 C 10.294560 8.449902 9.129621 8.138257 8.563855
40 H 7.679589 4.471909 4.801091 4.663241 4.962186
41 H 7.484165 3.174647 3.361562 3.256788 3.299295
42 H 8.749540 4.706011 5.033318 4.408544 4.314322
43 H 11.036280 9.205937 9.924372 8.770734 9.164349
44 O 10.917734 8.530795 9.086024 8.241838 8.476165
45 C 10.257373 9.123351 9.797112 9.009231 9.575941
46 H 10.989885 8.878463 9.396546 8.731549 9.018229
47 O 10.071181 9.514216 10.262066 9.404010 10.101386
48 O 10.676669 9.447117 10.021211 9.454381 9.955451
16 17 18 19 20
16 H 0.000000
17 C 2.094959 0.000000
18 C 3.108057 1.434033 0.000000
19 C 2.968751 1.370482 2.338095 0.000000
20 C 4.237074 2.327686 1.364336 2.491311 0.000000
21 H 3.342306 2.220423 1.083275 3.355955 2.167833
22 S 4.462318 2.568173 2.574384 1.730611 1.740054
23 H 3.204496 2.205330 3.383372 1.080723 3.546749
24 H 5.212556 3.377462 2.207489 3.542086 1.080795
25 O 3.181814 2.795316 3.514726 3.536930 4.506656
26 H 4.576916 4.130737 4.298322 5.044822 5.271671
27 O 5.551351 5.002191 5.025374 5.867250 5.890270
28 C 6.077649 5.544406 5.251990 6.563178 6.120290
29 C 7.443219 6.757092 6.334032 7.698865 7.035178
30 C 5.584501 5.299501 4.873143 6.500295 5.883064
31 C 8.251528 7.604623 6.986045 8.629093 7.656611
32 H 7.991770 7.194101 6.866293 7.996231 7.467042
33 C 6.622323 6.340944 5.690128 7.574767 6.607954
34 O 4.300092 4.338483 4.124471 5.619888 5.324585
35 C 7.906612 7.435679 6.713763 8.586509 7.473190
36 H 9.309754 8.583464 7.928450 9.554020 8.503680
37 H 6.617785 6.513785 5.799207 7.809961 6.754210
38 C 4.218277 4.631403 4.321111 5.996184 5.573858
39 C 9.100797 8.669114 7.821733 9.844649 8.515048
40 H 5.091715 5.695551 5.414603 7.058238 6.658081
41 H 3.324744 4.138812 4.091698 5.489080 5.423199
42 H 4.533899 4.647266 4.021834 5.997460 5.147828
43 H 9.764678 9.123698 8.188994 10.220810 8.729694
44 O 8.892700 8.573931 7.638307 9.802500 8.344527
45 C 10.069930 9.849050 9.128162 11.058382 9.918026
46 H 9.373167 9.238378 8.377738 10.507886 9.163404
47 O 10.665337 10.381342 9.734572 11.533828 10.499812
48 O 10.337623 10.316585 9.602649 11.587655 10.460790
21 22 23 24 25
21 H 0.000000
22 S 3.625161 0.000000
23 H 4.357203 2.466204 0.000000
24 H 2.650475 2.463168 4.573907 0.000000
25 O 3.683807 4.786079 3.813324 5.381878 0.000000
26 H 4.072811 5.961202 5.507300 5.896738 1.836424
27 O 4.739953 6.634913 6.348454 6.399218 2.750416
28 C 4.711173 7.165322 7.196363 6.454292 3.744339
29 C 5.785166 8.113643 8.355881 7.214671 5.001374
30 C 4.106878 7.131645 7.219128 6.188780 3.983948
31 C 6.283080 8.924664 9.376884 7.685502 6.141099
32 H 6.454376 8.381245 8.578206 7.662851 5.259120
33 C 4.778231 8.036836 8.375898 6.725519 5.341802
34 O 3.392308 6.476824 6.283968 5.811205 3.197128
35 C 5.854207 8.900558 9.399080 7.467841 6.298565
36 H 7.250871 9.756701 10.301798 8.457154 7.099361
37 H 4.789354 8.269377 8.642601 6.836828 5.855386
38 C 3.431006 6.843616 6.697056 6.010798 4.172837
39 C 6.887649 10.049943 10.709416 8.376396 7.750639
40 H 4.505820 7.939077 7.718219 7.056676 5.014821
41 H 3.356966 6.519569 6.094379 6.005331 3.908731
42 H 2.997188 6.595786 6.822025 5.420889 4.713040
43 H 7.306674 10.262732 11.115544 8.481529 8.280321
44 O 6.621349 9.976049 10.714287 8.156356 8.041625
45 C 8.191396 11.405438 11.859872 9.853696 8.642074
46 H 7.341409 10.781535 11.387079 9.025677 8.593483
47 O 8.868918 11.899213 12.287222 10.464194 8.910191
48 O 8.606286 11.994763 12.391272 10.408393 9.239508
26 27 28 29 30
26 H 0.000000
27 O 0.981965 0.000000
28 C 1.959562 1.362356 0.000000
29 C 3.208803 2.375577 1.395564 0.000000
30 C 2.523193 2.432083 1.411207 2.412566 0.000000
31 C 4.381701 3.661581 2.430605 1.396918 2.789681
32 H 3.529062 2.576160 2.133872 1.086339 3.390025
33 C 3.903497 3.693730 2.433590 2.781236 1.394904
34 O 2.295378 2.723831 2.348428 3.629694 1.375305
35 C 4.671822 4.189288 2.827479 2.427690 2.433812
36 H 5.326512 4.527131 3.408818 2.153106 3.874666
37 H 4.634768 4.587827 3.421559 3.863569 2.162360
38 C 3.659276 4.147717 3.660892 4.811913 2.401182
39 C 6.172698 5.710169 4.348391 3.828795 3.823813
40 H 4.309455 4.658142 4.023644 5.028650 2.717060
41 H 3.872069 4.554015 4.362826 5.631196 3.275496
42 H 4.233892 4.675901 4.043763 5.058630 2.733429
43 H 6.689383 6.154291 4.820982 4.075228 4.509042
44 O 6.665512 6.391222 5.057107 4.856341 4.178798
45 C 6.977254 6.443731 5.133330 4.518555 4.703210
46 H 7.195470 6.917657 5.591143 5.395230 4.680076
47 O 7.145716 6.476438 5.250790 4.390882 5.142752
48 O 7.675126 7.253318 5.959185 5.553085 5.294346
31 32 33 34 35
31 C 0.000000
32 H 2.166086 0.000000
33 C 2.408328 3.867460 0.000000
34 O 4.162065 4.481065 2.455615 0.000000
35 C 1.398011 3.416360 1.402269 3.722324 0.000000
36 H 1.085087 2.494966 3.393833 5.246583 2.151758
37 H 3.379941 4.949822 1.082597 2.746866 2.136306
38 C 5.048109 5.757365 2.845838 1.424209 4.247596
39 C 2.543920 4.708196 2.534202 4.989622 1.521060
40 H 5.084711 6.015983 2.822894 2.090279 4.155223
41 H 6.022058 6.496040 3.910412 2.015633 5.307435
42 H 5.118605 6.045378 2.842240 2.090887 4.184162
43 H 2.719659 4.802813 3.330942 5.740724 2.141269
44 O 3.730352 5.833675 2.791163 5.071552 2.441897
45 C 3.263030 5.281734 3.515233 5.836544 2.562472
46 H 4.253096 6.365719 3.300754 5.512809 2.985814
47 O 3.194078 4.937035 4.168002 6.368535 3.034117
48 O 4.378424 6.389178 4.048228 6.237796 3.446411
36 37 38 39 40
36 H 0.000000
37 H 4.275491 0.000000
38 C 6.112954 2.557303 0.000000
39 C 2.745294 2.698709 5.201869 0.000000
40 H 6.101877 2.352765 1.096172 4.931782 0.000000
41 H 7.099873 3.640264 1.089947 6.291584 1.785562
42 H 6.143030 2.348140 1.096368 4.968689 1.785406
43 H 2.573370 3.600220 6.053932 1.101657 5.902824
44 O 4.098352 2.388965 4.900716 1.418628 4.583174
45 C 3.221419 3.647193 6.027537 1.574762 5.515582
46 H 4.565644 2.807647 5.238801 1.857351 4.721245
47 O 2.837492 4.550858 6.781848 2.426956 6.310192
48 O 4.462406 3.854754 6.155989 2.381879 5.477064
41 42 43 44 45
41 H 0.000000
42 H 1.786078 0.000000
43 H 7.138045 5.730182 0.000000
44 O 5.960666 4.465446 2.071147 0.000000
45 C 7.086592 5.993496 2.162624 2.422147 0.000000
46 H 6.272979 4.919065 2.621199 0.990105 2.131219
47 O 7.819712 6.860067 2.671760 3.569925 1.248461
48 O 7.172753 6.107593 3.090314 2.524142 1.268552
46 47 48
46 H 0.000000
47 O 3.376279 0.000000
48 O 1.759715 2.267483 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 7.73D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.926430 4.447667 0.112427
2 6 0 1.170859 3.183769 -0.427379
3 6 0 2.486322 2.739008 -0.586537
4 6 0 3.555191 3.568170 -0.231723
5 6 0 3.305994 4.837101 0.294257
6 6 0 1.991995 5.277299 0.470306
7 1 0 -0.096362 4.788381 0.242662
8 1 0 0.356623 2.526537 -0.712657
9 1 0 4.573722 3.217481 -0.369652
10 1 0 4.137964 5.479079 0.567556
11 1 0 1.799637 6.263590 0.881700
12 7 0 2.732903 1.462990 -1.194056
13 1 0 3.289246 1.485759 -2.039617
14 6 0 2.792508 0.315579 -0.432155
15 7 0 3.301182 -0.781299 -1.080463
16 1 0 3.677364 -0.682223 -2.013699
17 6 0 3.438548 -2.043613 -0.439394
18 6 0 2.415869 -3.048882 -0.442848
19 6 0 4.585135 -2.450232 0.191653
20 6 0 2.803447 -4.191557 0.193933
21 1 0 1.443495 -2.903819 -0.897745
22 16 0 4.429318 -4.062754 0.800348
23 1 0 5.500944 -1.892587 0.326893
24 1 0 2.243523 -5.103424 0.345925
25 8 0 2.381590 0.262638 0.734419
26 1 0 0.614979 0.503064 1.174570
27 8 0 -0.119635 0.661267 1.806685
28 6 0 -1.311791 0.189781 1.345729
29 6 0 -2.388430 0.097630 2.228881
30 6 0 -1.507777 -0.193204 0.001699
31 6 0 -3.633307 -0.368898 1.799913
32 1 0 -2.228553 0.393608 3.261822
33 6 0 -2.750611 -0.664649 -0.421219
34 8 0 -0.402015 -0.058956 -0.804980
35 6 0 -3.828232 -0.757536 0.471229
36 1 0 -4.460767 -0.419846 2.500004
37 1 0 -2.909063 -0.981689 -1.444153
38 6 0 -0.528578 -0.406301 -2.180372
39 6 0 -5.183492 -1.246937 -0.015990
40 1 0 -1.292803 0.202031 -2.677851
41 1 0 0.444764 -0.206166 -2.628185
42 1 0 -0.778705 -1.466508 -2.304550
43 1 0 -5.606560 -1.917490 0.748876
44 8 0 -5.095393 -1.926427 -1.258181
45 6 0 -6.205445 -0.060677 -0.184142
46 1 0 -5.670700 -1.335576 -1.806108
47 8 0 -6.522002 0.591149 0.832503
48 8 0 -6.611826 0.087946 -1.376614
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1714668 0.0865146
0.0640720
Leave Link 202 at Thu Oct 20 16:15:58 2022, MaxMem= 27487764480 cpu:
0.2 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.0053098529 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3883
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.27D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 277
GePol: Fraction of low-weight points (<1% of avg) = 7.13%
GePol: Cavity surface area = 491.551 Ang**2
GePol: Cavity volume = 542.552 Ang**3
Leave Link 301 at Thu Oct 20 16:15:59 2022, MaxMem= 27487764480 cpu:
2.2 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 524 523 523 523 524 MxSgAt= 48 MxSgA2= 48.
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7.1 elap: 1.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:16:00 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999996 0.000318 -0.000052 -0.002648 Ang= 0.31 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84741505873
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27.6 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45233067.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740.
Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3299 2989.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561.
Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 1488.
E= -1732.79345830127
DIIS: error= 3.06D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79345830127 IErMin= 1 ErrMin= 3.06D-04
ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-05 BMatP= 5.87D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=2.43D-05 MaxDP=1.24D-03 OVMax= 1.78D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.43D-05 CP: 1.00D+00
E= -1732.79356874302 Delta-E= -0.000110441750 Rises=F Damp=F
DIIS: error= 2.25D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79356874302 IErMin= 2 ErrMin= 2.25D-05
ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 5.87D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.736D-01 0.107D+01
Coeff: -0.736D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.55D-06 MaxDP=1.59D-04 DE=-1.10D-04 OVMax= 3.63D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.79D-06 CP: 1.00D+00 1.09D+00
E= -1732.79356971109 Delta-E= -0.000000968069 Rises=F Damp=F
DIIS: error= 2.19D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79356971109 IErMin= 3 ErrMin= 2.19D-05
ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 6.32D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.444D-01 0.591D+00 0.453D+00
Coeff: -0.444D-01 0.591D+00 0.453D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.59D-06 MaxDP=1.44D-04 DE=-9.68D-07 OVMax= 1.67D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.23D-06 CP: 1.00D+00 1.10D+00 6.47D-01
E= -1732.79357006193 Delta-E= -0.000000350848 Rises=F Damp=F
DIIS: error= 7.93D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79357006193 IErMin= 4 ErrMin= 7.93D-06
ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 4.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.755D-02 0.851D-01 0.266D+00 0.657D+00
Coeff: -0.755D-02 0.851D-01 0.266D+00 0.657D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.93D-07 MaxDP=3.45D-05 DE=-3.51D-07 OVMax= 6.17D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 2.97D-07 CP: 1.00D+00 1.10D+00 7.50D-01 7.90D-01
E= -1732.79357010962 Delta-E= -0.000000047687 Rises=F Damp=F
DIIS: error= 2.47D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79357010962 IErMin= 5 ErrMin= 2.47D-06
ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 6.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.105D-02 0.447D-02 0.109D+00 0.343D+00 0.545D+00
Coeff: -0.105D-02 0.447D-02 0.109D+00 0.343D+00 0.545D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.60D-07 MaxDP=1.15D-05 DE=-4.77D-08 OVMax= 2.31D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.15D-07 CP: 1.00D+00 1.10D+00 7.62D-01 8.17D-01 6.57D-01
E= -1732.79357011303 Delta-E= -0.000000003413 Rises=F Damp=F
DIIS: error= 1.21D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79357011303 IErMin= 6 ErrMin= 1.21D-06
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 4.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.727D-03-0.135D-01 0.181D-01 0.920D-01 0.336D+00 0.567D+00
Coeff: 0.727D-03-0.135D-01 0.181D-01 0.920D-01 0.336D+00 0.567D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.25D-08 MaxDP=4.75D-06 DE=-3.41D-09 OVMax= 8.66D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 3.53D-08 CP: 1.00D+00 1.10D+00 7.65D-01 8.27D-01 7.13D-01
CP: 6.02D-01
E= -1732.79357011373 Delta-E= -0.000000000692 Rises=F Damp=F
DIIS: error= 2.98D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79357011373 IErMin= 7 ErrMin= 2.98D-07
ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-11 BMatP= 9.55D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.499D-03-0.836D-02 0.383D-02 0.329D-01 0.165D+00 0.338D+00
Coeff-Com: 0.468D+00
Coeff: 0.499D-03-0.836D-02 0.383D-02 0.329D-01 0.165D+00 0.338D+00
Coeff: 0.468D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.84D-08 MaxDP=1.16D-06 DE=-6.92D-10 OVMax= 2.22D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.27D-08 CP: 1.00D+00 1.10D+00 7.66D-01 8.28D-01 7.20D-01
CP: 6.38D-01 6.54D-01
E= -1732.79357011381 Delta-E= -0.000000000087 Rises=F Damp=F
DIIS: error= 7.99D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79357011381 IErMin= 8 ErrMin= 7.99D-08
ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-12 BMatP= 8.53D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.134D-03-0.205D-02-0.752D-03 0.279D-02 0.325D-01 0.832D-01
Coeff-Com: 0.221D+00 0.663D+00
Coeff: 0.134D-03-0.205D-02-0.752D-03 0.279D-02 0.325D-01 0.832D-01
Coeff: 0.221D+00 0.663D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.31D-09 MaxDP=4.55D-07 DE=-8.69D-11 OVMax= 6.55D-07

Error on total polarization charges = 0.01273

SCF Done: E(RB3LYP) = -1732.79357011 A.U. after 8 cycles
NFock= 8 Conv=0.53D-08 -V/T= 2.0079
KE= 1.719270908997D+03 PE=-9.669637313677D+03 EE= 3.424567524714D+03
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603.7 elap: 77.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 280
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28937767D+01-3.13607466D-02-2.56710133D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000009366 -0.000003894 0.000025637
2 6 -0.001153975 0.001796472 0.001506286
3 6 0.001673188 -0.001794155 -0.003253739
4 6 0.000028539 0.000029028 0.000009886
5 6 -0.000011563 -0.000020495 0.000004406
6 6 -0.000003878 0.000026198 -0.000027456
7 1 0.000000824 -0.000004031 -0.000013179
8 1 -0.000000143 -0.000020897 0.000009659
9 1 0.000006030 -0.000009418 -0.000006144
10 1 -0.000003734 0.000002860 0.000002519
11 1 0.000000561 -0.000000847 -0.000002319
12 7 -0.000547139 -0.001756653 0.003715578
13 1 -0.000067982 0.000062112 0.000048762
14 6 0.000112755 0.002381719 -0.002886549
15 7 0.000366145 -0.000349047 0.001636454
16 1 0.000028980 -0.000002420 0.000022552
17 6 -0.000876215 -0.001100478 -0.001176993
18 6 0.000550768 0.000850282 0.000477015
19 6 -0.000020004 -0.000013856 0.000028930
20 6 -0.000067431 -0.000006555 0.000057608
21 1 -0.000009059 0.000021093 -0.000001776
22 16 0.000028850 0.000033724 -0.000029972
23 1 0.000005939 -0.000011170 -0.000012594
24 1 0.000010071 -0.000001974 -0.000015091
25 8 -0.000066207 -0.000071437 -0.000107854
26 1 0.000060632 -0.000060409 0.000036964
27 8 -0.000070277 0.000061090 -0.000038556
28 6 0.000030172 0.000036868 0.000086691
29 6 0.000003098 -0.000061486 0.000076336
30 6 -0.000091360 0.000069985 -0.000130657
31 6 -0.000021433 -0.000064945 -0.000131462
32 1 0.000014934 0.000002748 -0.000011962
33 6 0.000043413 -0.000163345 0.000053209
34 8 0.000087104 -0.000043963 -0.000022785
35 6 0.000045044 0.000201706 0.000050828
36 1 -0.000013085 -0.000002712 -0.000056871
37 1 -0.000013619 0.000005267 -0.000004110
38 6 -0.000048146 0.000030580 0.000046816
39 6 -0.000368258 -0.000281302 -0.000061100
40 1 0.000012542 0.000008513 -0.000016937
41 1 -0.000018028 0.000006298 -0.000009145
42 1 0.000023613 -0.000013119 -0.000015029
43 1 0.000002931 0.000037805 0.000003710
44 8 0.000127565 0.000160609 0.000132873
45 6 0.000216728 -0.000014300 -0.000001949
46 1 -0.000013221 0.000003604 -0.000025676
47 8 0.000020017 0.000047565 0.000037566
48 8 -0.000025050 -0.000003219 -0.000010382
-------------------------------------------------------------------
Cartesian Forces: Max 0.003715578 RMS 0.000660211
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0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:18:00 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.431763 1.433989 -0.483615
2 6 0 3.158701 0.996497 -0.853128
3 6 0 2.537186 -0.023685 -0.127542
4 6 0 3.199346 -0.623180 0.948592
5 6 0 4.478291 -0.192061 1.305476
6 6 0 5.094813 0.838945 0.592519
7 1 0 4.909912 2.232014 -1.043695
8 1 0 2.629123 1.445166 -1.686521
9 1 0 2.712114 -1.422587 1.498998
10 1 0 4.990387 -0.660404 2.140591
11 1 0 6.088671 1.174833 0.872611
12 7 0 1.253466 -0.508568 -0.545987
13 1 0 1.218037 -1.492029 -0.783539
14 6 0 0.091642 0.070343 -0.082232
15 7 0 -1.050484 -0.648276 -0.330545
16 1 0 -0.983338 -1.573009 -0.733842
17 6 0 -2.333384 -0.198814 0.088520
18 6 0 -3.186820 0.623560 -0.718755
19 6 0 -2.908860 -0.558601 1.279162
20 6 0 -4.385864 0.879124 -0.120115
21 1 0 -2.898627 1.000548 -1.692568
22 16 0 -4.497339 0.109985 1.436737
23 1 0 -2.486697 -1.174759 2.060253
24 1 0 -5.214442 1.465990 -0.490463
25 8 0 0.069217 1.173546 0.479067
26 1 0 0.563125 2.729292 -0.357492
27 8 0 0.814287 3.678645 -0.371715
28 6 0 0.538246 4.271750 -1.566597
29 6 0 0.590944 5.663401 -1.657417
30 6 0 0.217752 3.532422 -2.725162
31 6 0 0.327234 6.316487 -2.863761
32 1 0 0.837460 6.224784 -0.760639
33 6 0 -0.051334 4.188694 -3.926296
34 8 0 0.200163 2.167921 -2.554113
35 6 0 0.000917 5.587411 -4.011060
36 1 0 0.387206 7.398649 -2.915711
37 1 0 -0.319151 3.635079 -4.817262
38 6 0 -0.095224 1.353620 -3.684597
39 6 0 -0.266933 6.283194 -5.336792
40 1 0 0.631175 1.509474 -4.490610
41 1 0 -0.033899 0.323711 -3.333106
42 1 0 -1.103071 1.551110 -4.068340
43 1 0 -0.883641 7.175315 -5.143047
44 8 0 -0.922695 5.435692 -6.266451
45 6 0 1.063386 6.797067 -6.004174
46 1 0 -0.239334 5.423149 -6.982844
47 8 0 1.731380 7.658653 -5.395748
48 8 0 1.299646 6.264214 -7.130842
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395932 0.000000
3 C 2.416821 1.397686 0.000000
4 C 2.793208 2.423056 1.398540 0.000000
5 C 2.418068 2.795275 2.418632 1.396041 0.000000
6 C 1.397060 2.421415 2.793577 2.420205 1.396919
7 H 1.085891 2.151641 3.399609 3.879095 3.403093
8 H 2.167169 1.084574 2.143920 3.398092 3.879689
9 H 3.879173 3.403514 2.152478 1.086000 2.161256
10 H 3.403674 3.881076 3.401181 2.151761 1.085819
11 H 2.156816 3.405100 3.879406 3.403942 2.156176
12 N 3.725452 2.447341 1.434624 2.456288 3.731969
13 H 4.356555 3.156546 2.080029 2.771419 4.084502
14 C 4.566978 3.295283 2.447770 3.346848 4.608392
15 N 5.866369 4.549242 3.647287 4.438229 5.783775
16 H 6.199030 4.875764 3.893854 4.607343 5.991263
17 C 6.982879 5.698988 4.878505 5.615239 6.919534
18 C 7.665174 6.357891 5.790744 6.716958 7.969736
19 C 7.807852 6.616668 5.650166 6.117486 7.396286
20 C 8.842542 7.580999 6.981672 7.806053 9.041736
21 H 7.442047 6.115218 5.748602 6.840869 8.051677
22 S 9.228738 8.040170 7.207592 7.746921 8.981670
23 H 7.819330 6.713618 5.599181 5.819890 7.074352
24 H 9.646261 8.394133 7.901809 8.787909 9.996180
25 O 4.475086 3.369124 2.809307 3.639558 4.689112
26 H 4.081676 3.159944 3.395390 4.460334 5.160261
27 O 4.258772 3.594712 4.090874 5.092879 5.587510
28 C 4.938139 4.254774 4.951505 6.112935 6.610475
29 C 5.832463 5.387044 6.202525 7.288082 7.627361
30 C 5.214005 4.310987 4.977278 6.297253 6.947663
31 C 6.808160 6.353121 7.250418 8.422710 8.773541
32 H 5.995622 5.721163 6.506401 7.442754 7.661618
33 C 6.287974 5.471637 6.234990 7.581925 8.190236
34 O 4.767815 3.608120 4.019087 5.390203 6.226422
35 C 7.023260 6.404735 7.280026 8.567353 9.039621
36 H 7.605964 7.274818 8.215067 9.337596 9.600743
37 H 6.796799 5.896773 6.598386 7.984840 8.668932
38 C 5.544940 4.328138 4.634565 6.019001 6.943127
39 C 8.315399 7.732230 8.647317 9.960881 10.419492
40 H 5.523240 4.459014 5.001981 6.381899 7.161714
41 H 5.412435 4.098247 4.123931 5.448249 6.491713
42 H 6.595329 5.367298 5.591184 6.957582 7.941546
43 H 9.106408 8.539422 9.417163 10.704923 11.162975
44 O 8.838837 8.103598 8.914134 10.283871 10.870894
45 C 8.401496 8.035560 9.123023 10.390541 10.674291
46 H 8.942736 8.289470 9.185436 10.549422 11.067196
47 O 8.376608 8.188831 9.349954 10.535385 10.681088
48 O 8.793569 8.403250 9.492912 10.785282 11.088676
6 7 8 9 10
6 C 0.000000
7 H 2.156856 0.000000
8 H 3.411914 2.496869 0.000000
9 H 3.407857 4.965050 4.287008 0.000000
10 H 2.157656 4.302585 4.965459 2.486583 0.000000
11 H 1.085829 2.485827 4.311695 4.305821 2.486382
12 N 4.227048 4.596531 2.647703 2.673022 4.604925
13 H 4.728253 5.250345 3.381369 2.728931 4.844870
14 C 5.106638 5.367770 3.301922 3.405290 5.428870
15 N 6.389722 6.658150 4.445298 4.254871 6.526774
16 H 6.672382 7.021724 4.802797 4.320251 6.691831
17 C 7.517252 7.723740 5.520862 5.379973 7.619821
18 C 8.387567 8.261342 5.952882 6.625901 8.757348
19 C 8.153736 8.620696 6.593907 5.691234 7.946731
20 C 9.507508 9.439002 7.209998 7.635489 9.767037
21 H 8.315216 7.931634 5.545605 6.894787 8.926836
22 S 9.656784 9.957505 7.894549 7.370811 9.544939
23 H 7.980511 8.714954 6.861045 5.234889 7.495186
24 H 10.384931 10.168353 7.934261 8.667879 10.750932
25 O 5.038000 5.183771 3.364025 3.842534 5.508352
26 H 5.001213 4.428624 2.771938 5.030190 6.109918
27 O 5.226523 4.395274 3.163980 5.755335 6.525246
28 C 6.099855 4.852361 3.517915 6.822687 7.608610
29 C 6.972978 5.550184 4.684925 8.041986 8.588973
30 C 6.484408 5.151189 3.354120 6.972624 8.002086
31 C 8.042335 6.402850 5.514921 9.198619 9.770647
32 H 6.997382 5.710271 5.187684 8.191616 8.548085
33 C 7.623866 6.062338 4.441665 8.279912 9.259580
34 O 5.968674 4.946433 2.678607 5.969034 7.279142
35 C 8.347973 6.645462 5.428548 9.319410 10.088251
36 H 8.803349 7.117121 6.479278 10.134548 10.569001
37 H 8.148319 6.599356 4.825928 8.640816 9.749569
38 C 6.745006 5.726895 3.379757 6.515991 7.990779
39 C 9.671861 7.851271 6.717003 10.722958 11.478860
40 H 6.797932 5.541739 3.443667 6.985893 8.227024
41 H 6.479174 5.772719 3.325746 5.825752 7.494885
42 H 7.787461 6.765210 4.428719 7.375213 8.976182
43 H 10.430159 8.649056 7.557889 11.444219 12.204675
44 O 10.216945 8.459316 7.036722 10.979528 11.950116
45 C 9.760532 7.761560 7.052411 11.250716 11.720597
46 H 10.337030 8.483605 7.218270 11.292334 12.148937
47 O 9.678866 7.647995 7.291894 11.444138 11.688637
48 O 10.172863 8.145306 7.391303 11.642857 12.146249
11 12 13 14 15
11 H 0.000000
12 N 5.312764 0.000000
13 H 5.794658 1.012365 0.000000
14 C 6.172193 1.378420 2.049781 0.000000
15 N 7.465845 2.318214 2.462378 1.372052 0.000000
16 H 7.755297 2.484274 2.203424 2.069006 1.011082
17 C 8.569289 3.655686 3.878850 2.445885 1.422485
18 C 9.427146 4.585597 4.886991 3.385193 2.516388
19 C 9.172003 4.545177 4.707154 3.354397 2.460236
20 C 10.525627 5.823152 6.120964 4.550124 3.674506
21 H 9.347836 4.564204 4.897570 3.521388 2.826546
22 S 10.654376 6.114373 6.337318 4.834003 3.947032
23 H 8.970397 4.607072 4.681118 3.576081 2.838276
24 H 11.388727 6.762825 7.086082 5.501729 4.672713
25 O 6.032304 2.298410 3.165320 1.237988 2.286534
26 H 5.870362 3.315997 4.293015 2.714420 3.743318
27 O 5.969635 4.213787 5.202738 3.691322 4.711827
28 C 6.807925 4.940104 5.856317 4.478238 5.315877
29 C 7.534804 6.306141 7.235820 5.832050 6.655235
30 C 7.278041 4.706496 5.478647 4.357404 4.982052
31 C 8.578533 7.267143 8.129808 6.841544 7.538118
32 H 7.466239 6.749605 7.726226 6.236476 7.140607
33 C 8.355389 5.932391 6.615047 5.635432 6.109338
34 O 6.884997 3.507936 4.191210 3.243734 3.799913
35 C 8.965592 7.122961 7.875072 6.773623 7.316791
36 H 9.251700 8.300005 9.180446 7.862571 8.573391
37 H 8.915585 6.155220 6.702322 5.941095 6.246008
38 C 7.683793 3.890705 4.270657 3.828676 4.021166
39 C 10.249183 8.449347 9.131886 8.144845 8.586137
40 H 7.659007 4.474349 4.805810 4.668618 4.978956
41 H 7.476519 3.180886 3.371135 3.263149 3.315656
42 H 8.733598 4.711955 5.043626 4.416908 4.337185
43 H 10.991227 9.205556 9.926995 8.777452 9.186762
44 O 10.875678 8.531918 9.090565 8.249874 8.500940
45 C 10.205546 9.121417 9.797350 9.014572 9.596439
46 H 10.945319 8.879575 9.400798 8.739596 9.042856
47 O 10.015899 9.510630 10.260165 9.407691 10.119294
48 O 10.625056 9.446323 10.022685 9.460772 9.977458
16 17 18 19 20
16 H 0.000000
17 C 2.094592 0.000000
18 C 3.111347 1.433997 0.000000
19 C 2.964598 1.370492 2.338042 0.000000
20 C 4.238726 2.327693 1.364327 2.491299 0.000000
21 H 3.348236 2.220415 1.083276 3.355924 2.167769
22 S 4.460054 2.568219 2.574367 1.730636 1.740054
23 H 3.197758 2.205380 3.383343 1.080729 3.546727
24 H 5.215073 3.377468 2.207500 3.542069 1.080792
25 O 3.181601 2.794350 3.512697 3.536867 4.504825
26 H 4.587263 4.142764 4.315867 5.054064 5.288853
27 O 5.562595 5.015410 5.046072 5.877199 5.911192
28 C 6.096713 5.565215 5.282447 6.581275 6.152161
29 C 7.463042 6.779791 6.368091 7.719161 7.072569
30 C 5.610116 5.324211 4.906960 6.522789 5.917731
31 C 8.276371 7.631776 7.025600 8.654650 7.701026
32 H 8.007597 7.213733 6.897122 8.013115 7.501298
33 C 6.652640 6.369987 5.729727 7.602569 6.650445
34 O 4.325347 4.359336 4.150331 5.638612 5.349485
35 C 7.936028 7.465650 6.755795 8.615493 7.520058
36 H 9.334323 8.610950 7.968821 9.580127 8.549957
37 H 6.651290 6.543896 5.838710 7.839639 6.796810
38 C 4.249808 4.653582 4.345938 6.017644 5.598238
39 C 9.133473 8.701762 7.866605 9.877287 8.566404
40 H 5.120710 5.716231 5.439561 7.078069 6.683506
41 H 3.354871 4.155501 4.106782 5.506078 5.437959
42 H 4.570923 4.674975 4.052417 6.025573 5.178491
43 H 9.797154 9.156901 8.234348 10.254743 8.782792
44 O 8.929465 8.609493 7.685038 9.839343 8.398410
45 C 10.100676 9.879338 9.171265 11.087452 9.966871
46 H 9.410091 9.273387 8.423927 10.543645 9.216232
47 O 10.692364 10.408616 9.775249 11.558958 10.545852
48 O 10.370906 10.348373 9.646772 11.618541 10.510685
21 22 23 24 25
21 H 0.000000
22 S 3.625125 0.000000
23 H 4.357213 2.466175 0.000000
24 H 2.650413 2.463146 4.573872 0.000000
25 O 3.681579 4.785575 3.814103 5.379830 0.000000
26 H 4.093252 5.973970 5.512578 5.915564 1.834154
27 O 4.764723 6.649752 6.353463 6.423046 2.748541
28 C 4.746444 7.190092 7.208938 6.490283 3.742138
29 C 5.824135 8.142778 8.369790 7.258275 4.999556
30 C 4.145896 7.160067 7.236836 6.226777 3.981638
31 C 6.327486 8.960550 9.395898 7.737573 6.139293
32 H 6.489952 8.407098 8.588405 7.703547 5.257573
33 C 4.822955 8.072481 8.398595 6.773164 5.339745
34 O 3.421626 6.498347 6.299612 5.836892 3.194701
35 C 5.901023 8.939519 9.422102 7.522013 6.296675
36 H 7.295785 9.794243 10.320991 8.512152 7.097714
37 H 4.833029 8.306386 8.667930 6.884040 5.853297
38 C 3.457153 6.866827 6.716781 6.035024 4.170800
39 C 6.936320 10.093837 10.736140 8.436243 7.748918
40 H 4.532941 7.962014 7.735635 7.083382 5.012618
41 H 3.369887 6.536006 6.111461 6.018592 3.907111
42 H 3.028438 6.625992 6.848681 5.450855 4.711234
43 H 7.354844 10.308795 11.143656 8.543932 8.278729
44 O 6.670474 10.023988 10.746077 8.218251 8.040634
45 C 8.239365 11.445780 11.882259 9.911232 8.639721
46 H 7.390417 10.828188 11.417558 9.086353 8.592698
47 O 8.915205 11.935752 12.305011 10.519284 8.906899
48 O 8.654854 12.036734 12.415754 10.466657 9.237942
26 27 28 29 30
26 H 0.000000
27 O 0.982118 0.000000
28 C 1.960034 1.362246 0.000000
29 C 3.209295 2.375325 1.395606 0.000000
30 C 2.523918 2.432272 1.411240 2.412556 0.000000
31 C 4.382351 3.661383 2.430660 1.396901 2.789663
32 H 3.529342 2.575777 2.133879 1.086339 3.390016
33 C 3.904328 3.693846 2.433656 2.781204 1.394928
34 O 2.296089 2.724389 2.348528 3.629759 1.375292
35 C 4.672631 4.189247 2.827558 2.427662 2.433831
36 H 5.327131 4.526891 3.408873 2.153113 3.874627
37 H 4.635560 4.587970 3.421594 3.863546 2.162333
38 C 3.659990 4.148270 3.660969 4.811913 2.401176
39 C 6.173544 5.710053 4.348401 3.828564 3.823909
40 H 4.309902 4.658769 4.023513 5.028291 2.716623
41 H 3.872665 4.554650 4.362902 5.631221 3.275476
42 H 4.234940 4.676292 4.044073 5.058970 2.733916
43 H 6.690426 6.154289 4.821146 4.075525 4.508870
44 O 6.666938 6.391575 5.057444 4.856558 4.178969
45 C 6.977254 6.442919 5.132747 4.516935 4.703714
46 H 7.196951 6.918124 5.591608 5.395114 4.680986
47 O 7.144750 6.474754 5.249484 4.388251 5.142848
48 O 7.675702 7.253036 5.959066 5.551722 5.295583
31 32 33 34 35
31 C 0.000000
32 H 2.166071 0.000000
33 C 2.408277 3.867428 0.000000
34 O 4.162046 4.481164 2.455536 0.000000
35 C 1.397973 3.416326 1.402257 3.722271 0.000000
36 H 1.085066 2.494999 3.393731 5.246546 2.151648
37 H 3.379930 4.949799 1.082606 2.746649 2.136353
38 C 5.047999 5.757402 2.845697 1.424196 4.247448
39 C 2.543625 4.707895 2.534346 4.989684 1.520994
40 H 5.083935 6.015762 2.821788 2.090298 4.154126
41 H 6.021965 6.496116 3.910278 2.015621 5.307294
42 H 5.119141 6.045641 2.843093 2.090875 4.184949
43 H 2.720101 4.803249 3.330634 5.740314 2.141326
44 O 3.730472 5.833933 2.791164 5.071547 2.441898
45 C 3.261146 5.279509 3.516218 5.837556 2.562150
46 H 4.252752 6.365370 3.301774 5.513921 2.986001
47 O 3.191237 4.933489 4.168690 6.369274 3.033464
48 O 4.376790 6.387069 4.049944 6.239785 3.446418
36 37 38 39 40
36 H 0.000000
37 H 4.275429 0.000000
38 C 6.112798 2.556977 0.000000
39 C 2.744772 2.699102 5.201916 0.000000
40 H 6.101000 2.351174 1.096177 4.930621 0.000000
41 H 7.099738 3.639951 1.089962 6.291621 1.785546
42 H 6.143548 2.349115 1.096365 4.969981 1.785401
43 H 2.574094 3.599730 6.053166 1.101702 5.901025
44 O 4.098354 2.388853 4.900407 1.418643 4.580754
45 C 3.218342 3.649430 6.029422 1.574552 5.516912
46 H 4.564726 2.809504 5.240255 1.857397 4.720791
47 O 2.832842 4.552853 6.783654 2.426648 6.312062
48 O 4.459464 3.858174 6.159237 2.381836 5.479528
41 42 43 44 45
41 H 0.000000
42 H 1.786115 0.000000
43 H 7.137396 5.730168 0.000000
44 O 5.960437 4.467013 2.071195 0.000000
45 C 7.088228 5.996754 2.162297 2.422117 0.000000
46 H 6.274317 4.922709 2.621082 0.990131 2.131320
47 O 7.821258 6.862813 2.671294 3.569845 1.248491
48 O 7.175703 6.112717 3.090012 2.524365 1.268515
46 47 48
46 H 0.000000
47 O 3.376398 0.000000
48 O 1.760043 2.267467 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.54D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.855948 4.436006 0.106141
2 6 0 1.123178 3.176708 -0.433659
3 6 0 2.446377 2.753599 -0.587449
4 6 0 3.500081 3.599590 -0.227002
5 6 0 3.228045 4.863769 0.299094
6 6 0 1.906294 5.282435 0.469610
7 1 0 -0.172806 4.759981 0.232097
8 1 0 0.321065 2.506521 -0.723081
9 1 0 4.524751 3.265588 -0.360755
10 1 0 4.048282 5.518854 0.576723
11 1 0 1.696125 6.265072 0.881044
12 7 0 2.716638 1.482432 -1.195100
13 1 0 3.273670 1.515531 -2.039790
14 6 0 2.791830 0.335143 -0.434761
15 7 0 3.323395 -0.752069 -1.081238
16 1 0 3.710407 -0.643958 -2.009043
17 6 0 3.481110 -2.011605 -0.439240
18 6 0 2.477008 -3.035357 -0.446858
19 6 0 4.632289 -2.397267 0.196605
20 6 0 2.882609 -4.170728 0.191739
21 1 0 1.504222 -2.908304 -0.906240
22 16 0 4.503498 -4.012502 0.804496
23 1 0 5.537176 -1.823010 0.335825
24 1 0 2.338825 -5.092692 0.341387
25 8 0 2.375017 0.273013 0.729293
26 1 0 0.609825 0.503389 1.171046
27 8 0 -0.125673 0.655612 1.803839
28 6 0 -1.315096 0.176854 1.343644
29 6 0 -2.390915 0.079859 2.227341
30 6 0 -1.509477 -0.209357 0.000270
31 6 0 -3.633359 -0.394078 1.799498
32 1 0 -2.232337 0.378340 3.259762
33 6 0 -2.749878 -0.688275 -0.421472
34 8 0 -0.404828 -0.070483 -0.807129
35 6 0 -3.826665 -0.785664 0.471484
36 1 0 -4.460341 -0.448444 2.499864
37 1 0 -2.906829 -1.007842 -1.443861
38 6 0 -0.530030 -0.421014 -2.181824
39 6 0 -5.179642 -1.282651 -0.014193
40 1 0 -1.298646 0.181333 -2.679834
41 1 0 0.441644 -0.215088 -2.630670
42 1 0 -0.773142 -1.483079 -2.304018
43 1 0 -5.597953 -1.956031 0.750870
44 8 0 -5.089318 -1.960945 -1.256894
45 6 0 -6.208516 -0.102341 -0.180029
46 1 0 -5.669124 -1.373358 -1.803635
47 8 0 -6.527008 0.546994 0.837642
48 8 0 -6.617960 0.044675 -1.371613
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1720861 0.0862169
0.0639936
Leave Link 202 at Thu Oct 20 16:18:01 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.5370991219 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3882
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.10D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 273
GePol: Fraction of low-weight points (<1% of avg) = 7.03%
GePol: Cavity surface area = 492.027 Ang**2
GePol: Cavity volume = 542.460 Ang**3
Leave Link 301 at Thu Oct 20 16:18:01 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 521 521 521 521 521 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:18:05 2022, MaxMem= 27487764480 cpu:
25.6 elap: 3.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:18:05 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999986 0.000205 -0.000120 -0.005275 Ang= 0.61 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84745282030
Leave Link 401 at Thu Oct 20 16:18:09 2022, MaxMem= 27487764480 cpu:
33.1 elap: 4.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45209772.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375.
Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3258 1479.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375.
Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3108 2046.
E= -1732.79316219799
DIIS: error= 7.28D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79316219799 IErMin= 1 ErrMin= 7.28D-04
ErrMax= 7.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 2.23D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.28D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=4.57D-05 MaxDP=2.06D-03 OVMax= 2.90D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 4.57D-05 CP: 1.00D+00
E= -1732.79356978276 Delta-E= -0.000407584774 Rises=F Damp=F
DIIS: error= 5.29D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79356978276 IErMin= 2 ErrMin= 5.29D-05
ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.23D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.720D-01 0.107D+01
Coeff: -0.720D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.87D-06 MaxDP=2.84D-04 DE=-4.08D-04 OVMax= 6.12D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 5.53D-06 CP: 1.00D+00 1.09D+00
E= -1732.79357257529 Delta-E= -0.000002792527 Rises=F Damp=F
DIIS: error= 6.30D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79357257529 IErMin= 2 ErrMin= 5.29D-05
ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 2.42D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.466D-01 0.631D+00 0.416D+00
Coeff: -0.466D-01 0.631D+00 0.416D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.30D-06 MaxDP=2.40D-04 DE=-2.79D-06 OVMax= 4.91D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.37D-06 CP: 1.00D+00 1.10D+00 5.90D-01
E= -1732.79357447085 Delta-E= -0.000001895554 Rises=F Damp=F
DIIS: error= 1.85D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79357447085 IErMin= 4 ErrMin= 1.85D-05
ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 2.42D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.823D-02 0.974D-01 0.225D+00 0.685D+00
Coeff: -0.823D-02 0.974D-01 0.225D+00 0.685D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.82D-07 MaxDP=7.69D-05 DE=-1.90D-06 OVMax= 1.44D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 5.92D-07 CP: 1.00D+00 1.10D+00 6.82D-01 8.36D-01
E= -1732.79357461444 Delta-E= -0.000000143597 Rises=F Damp=F
DIIS: error= 5.16D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79357461444 IErMin= 5 ErrMin= 5.16D-06
ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.00D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D-02 0.962D-02 0.960D-01 0.379D+00 0.517D+00
Coeff: -0.138D-02 0.962D-02 0.960D-01 0.379D+00 0.517D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.37D-07 MaxDP=2.26D-05 DE=-1.44D-07 OVMax= 4.43D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 2.27D-07 CP: 1.00D+00 1.10D+00 6.95D-01 8.62D-01 6.10D-01
E= -1732.79357463148 Delta-E= -0.000000017037 Rises=F Damp=F
DIIS: error= 2.04D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79357463148 IErMin= 6 ErrMin= 2.04D-06
ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 2.25D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.697D-03-0.129D-01 0.141D-01 0.941D-01 0.298D+00 0.606D+00
Coeff: 0.697D-03-0.129D-01 0.141D-01 0.941D-01 0.298D+00 0.606D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.20D-07 MaxDP=7.23D-06 DE=-1.70D-08 OVMax= 1.45D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 7.00D-08 CP: 1.00D+00 1.10D+00 6.97D-01 8.75D-01 6.78D-01
CP: 6.39D-01
E= -1732.79357463386 Delta-E= -0.000000002382 Rises=F Damp=F
DIIS: error= 5.59D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79357463386 IErMin= 7 ErrMin= 5.59D-07
ErrMax= 5.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 3.01D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.506D-03-0.837D-02 0.202D-02 0.308D-01 0.143D+00 0.360D+00
Coeff-Com: 0.472D+00
Coeff: 0.506D-03-0.837D-02 0.202D-02 0.308D-01 0.143D+00 0.360D+00
Coeff: 0.472D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.65D-08 MaxDP=2.19D-06 DE=-2.38D-09 OVMax= 3.74D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.47D-08 CP: 1.00D+00 1.10D+00 6.98D-01 8.76D-01 6.84D-01
CP: 6.80D-01 6.51D-01
E= -1732.79357463414 Delta-E= -0.000000000275 Rises=F Damp=F
DIIS: error= 1.41D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79357463414 IErMin= 8 ErrMin= 1.41D-07
ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 3.35D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.127D-03-0.192D-02-0.906D-03 0.147D-02 0.245D-01 0.807D-01
Coeff-Com: 0.201D+00 0.695D+00
Coeff: 0.127D-03-0.192D-02-0.906D-03 0.147D-02 0.245D-01 0.807D-01
Coeff: 0.201D+00 0.695D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.00D-08 MaxDP=9.32D-07 DE=-2.75D-10 OVMax= 1.32D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 8.00D-09 CP: 1.00D+00 1.10D+00 6.98D-01 8.76D-01 6.88D-01
CP: 6.89D-01 6.96D-01 8.47D-01
E= -1732.79357463417 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 5.45D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79357463417 IErMin= 9 ErrMin= 5.45D-08
ErrMax= 5.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 1.39D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.948D-05-0.427D-04-0.804D-03-0.313D-02-0.385D-02 0.187D-02
Coeff-Com: 0.597D-01 0.408D+00 0.538D+00
Coeff: 0.948D-05-0.427D-04-0.804D-03-0.313D-02-0.385D-02 0.187D-02
Coeff: 0.597D-01 0.408D+00 0.538D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.30D-09 MaxDP=3.56D-07 DE=-3.32D-11 OVMax= 5.84D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79357463 A.U. after 9 cycles
NFock= 9 Conv=0.43D-08 -V/T= 2.0079
KE= 1.719271497719D+03 PE=-9.668713638849D+03 EE= 3.424111467374D+03
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 280
Leave Link 701 at Thu Oct 20 16:19:45 2022, MaxMem= 27487764480 cpu:
46.0 elap: 7.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:19:45 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:20:15 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29141113D+01 6.90977770D-02-2.56973064D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000011760 -0.000001591 0.000025679
2 6 -0.001129127 0.001772009 0.001475549
3 6 0.001663154 -0.001776050 -0.003205573
4 6 0.000027321 0.000022855 0.000009664
5 6 -0.000015276 -0.000017572 0.000002345
6 6 -0.000003130 0.000023828 -0.000030254
7 1 0.000001030 -0.000004196 -0.000010428
8 1 0.000006960 -0.000015197 0.000003303
9 1 0.000005481 -0.000007702 -0.000003548
10 1 -0.000004241 0.000004591 0.000001707
11 1 0.000000632 -0.000000818 -0.000001998
12 7 -0.000478933 -0.001715170 0.003656419
13 1 -0.000058612 -0.000007334 0.000079668
14 6 0.000071889 0.002394744 -0.002812919
15 7 0.000339126 -0.000333582 0.001592554
16 1 0.000012031 0.000021304 -0.000000419
17 6 -0.000865345 -0.001122390 -0.001147673
18 6 0.000563283 0.000862114 0.000445547
19 6 -0.000033046 -0.000026003 0.000031468
20 6 -0.000084167 -0.000026102 0.000073082
21 1 0.000007417 0.000029670 -0.000013670
22 16 0.000037813 0.000053506 -0.000029692
23 1 0.000006296 -0.000012996 -0.000016343
24 1 0.000012337 -0.000004396 -0.000023410
25 8 -0.000064544 -0.000094602 -0.000095462
26 1 0.000052445 -0.000002395 0.000002379
27 8 -0.000078045 0.000013096 -0.000011754
28 6 0.000023551 0.000052813 0.000076892
29 6 0.000012139 -0.000069634 0.000051905
30 6 -0.000121502 0.000089994 -0.000116260
31 6 -0.000036436 -0.000036555 -0.000086766
32 1 0.000012942 0.000002362 -0.000009122
33 6 0.000030778 -0.000161098 0.000045508
34 8 0.000119413 -0.000067690 -0.000017503
35 6 0.000063993 0.000190203 0.000054491
36 1 -0.000012872 0.000001418 -0.000054777
37 1 -0.000001939 0.000016331 -0.000004425
38 6 -0.000059939 0.000028455 0.000056655
39 6 -0.000435688 -0.000294354 -0.000078982
40 1 0.000014622 -0.000003805 -0.000013070
41 1 -0.000027720 0.000002615 -0.000010447
42 1 0.000018027 -0.000011229 -0.000004044
43 1 0.000001343 0.000008517 0.000004864
44 8 0.000153507 0.000170333 0.000103475
45 6 0.000258481 0.000052313 0.000008191
46 1 -0.000034501 -0.000003528 0.000005247
47 8 0.000048210 0.000033349 0.000026955
48 8 -0.000030921 -0.000030429 -0.000035007
-------------------------------------------------------------------
Cartesian Forces: Max 0.003656419 RMS 0.000650805
Leave Link 716 at Thu Oct 20 16:20:15 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002651203 RMS 0.000284448
Search for a local minimum.
Step number 37 out of a maximum of 244
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .46048D-04 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 22 23 24 25 26
27 28 29 30 31
32 33 34 35 36
37
DE= -4.52D-06 DEPred=-1.73D-06 R= 2.62D+00
TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 4.3906D-01 8.9541D-02
Trust test= 2.62D+00 RLast= 2.98D-02 DXMaxT set to 2.61D-01
ITU= 1 1 1 0 -1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 0
ITU= 0 -1 -1 0 -1 -1 1 1 1 1 0 -1 -1 1 0 1 0
Eigenvalues --- 0.00214 0.00272 0.00313 0.00351 0.00727
Eigenvalues --- 0.00893 0.01331 0.01363 0.01535 0.01636
Eigenvalues --- 0.01766 0.01812 0.01826 0.01878 0.01991
Eigenvalues --- 0.02023 0.02042 0.02050 0.02078 0.02093
Eigenvalues --- 0.02121 0.02131 0.02134 0.02140 0.02141
Eigenvalues --- 0.02143 0.02147 0.02156 0.02160 0.02175
Eigenvalues --- 0.02178 0.02214 0.02236 0.02287 0.02510
Eigenvalues --- 0.03062 0.03600 0.03797 0.04882 0.05740
Eigenvalues --- 0.06521 0.06932 0.07205 0.08316 0.09534
Eigenvalues --- 0.10067 0.10610 0.14816 0.15562 0.15857
Eigenvalues --- 0.15968 0.15982 0.15990 0.15999 0.16001
Eigenvalues --- 0.16001 0.16004 0.16010 0.16046 0.16063
Eigenvalues --- 0.16077 0.16126 0.16161 0.16571 0.19317
Eigenvalues --- 0.20606 0.21358 0.21930 0.21988 0.22107
Eigenvalues --- 0.22376 0.22487 0.23065 0.23286 0.23496
Eigenvalues --- 0.23581 0.23784 0.24410 0.24748 0.24883
Eigenvalues --- 0.25206 0.25700 0.26639 0.28300 0.29747
Eigenvalues --- 0.30800 0.31091 0.31662 0.33660 0.33717
Eigenvalues --- 0.33863 0.34420 0.35159 0.35207 0.35274
Eigenvalues --- 0.35412 0.35803 0.35805 0.35972 0.36064
Eigenvalues --- 0.36826 0.37144 0.37234 0.37248 0.37907
Eigenvalues --- 0.38824 0.39800 0.40483 0.41143 0.41417
Eigenvalues --- 0.41777 0.42285 0.42530 0.42817 0.44366
Eigenvalues --- 0.44894 0.45091 0.45543 0.45710 0.45774
Eigenvalues --- 0.45821 0.46159 0.46470 0.46605 0.46664
Eigenvalues --- 0.46995 0.47375 0.49077 0.49663 0.50994
Eigenvalues --- 0.52206 0.55038 0.55816 0.62781 0.68696
Eigenvalues --- 0.994721000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33
32 31 30 29 28
RFO step: Lambda=-1.92747716D-06.
NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.52D-06 SmlDif= 1.00D-05
NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0
RMS Error= 0.5673590020D-03 NUsed=10 OKEnD=F EnDIS=F
InvSVX: RCond= 1.45D-08 Info= 0 Equed=N FErr= 3.99D-11 BErr= 9.29D-17
DIIS inversion failure, remove point 10.
InvSVX: RCond= 3.25D-08 Info= 0 Equed=N FErr= 1.73D-11 BErr= 7.93D-17
DIIS inversion failure, remove point 9.
InvSVX: RCond= 3.66D-08 Info= 0 Equed=N FErr= 1.64D-11 BErr= 7.12D-17
DIIS inversion failure, remove point 8.
InvSVX: RCond= 4.39D-08 Info= 0 Equed=N FErr= 1.05D-11 BErr= 4.83D-17
DIIS inversion failure, remove point 7.
InvSVX: RCond= 7.72D-08 Info= 0 Equed=N FErr= 7.94D-12 BErr= 5.60D-17
DIIS inversion failure, remove point 6.
InvSVX: RCond= 1.29D-07 Info= 0 Equed=N FErr= 5.17D-12 BErr= 7.50D-17
RFO-DIIS uses 5 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.19313 -0.73371 0.63670 -0.89372
0.79761
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000
0.00000
Iteration 1 RMS(Cart)= 0.00417555 RMS(Int)= 0.00000342
Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000229
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229
Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000011
ITry= 1 IFail=0 DXMaxC= 1.71D-02 DCOld= 1.00D+10 DXMaxT= 2.61D-01 DXLimC= 3.00D+00
Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63793 -0.00001 -0.00001 -0.00000 -0.00002 2.63791
R2 2.64006 -0.00002 -0.00001 -0.00002 -0.00003 2.64003
R3 2.05204 0.00000 -0.00000 -0.00000 -0.00000 2.05204
R4 2.64124 0.00001 0.00001 0.00003 0.00004 2.64128
R5 2.04955 -0.00001 0.00001 -0.00001 -0.00000 2.04955
R6 2.64286 -0.00001 -0.00001 0.00000 -0.00001 2.64285
R7 2.71105 -0.00001 -0.00008 -0.00001 -0.00009 2.71096
R8 2.63813 -0.00001 -0.00001 -0.00000 -0.00001 2.63813
R9 2.05224 0.00000 0.00000 -0.00000 0.00000 2.05224
R10 2.63979 0.00003 0.00001 0.00001 0.00003 2.63982
R11 2.05190 -0.00000 -0.00000 -0.00000 -0.00001 2.05190
R12 2.05192 -0.00000 -0.00000 0.00000 0.00000 2.05192
R13 1.91309 -0.00001 -0.00002 -0.00001 -0.00003 1.91306
R14 2.60484 0.00008 0.00002 -0.00001 0.00001 2.60485
R15 2.59280 0.00014 0.00006 0.00009 0.00014 2.59295
R16 2.33946 -0.00012 -0.00006 -0.00004 -0.00010 2.33936
R17 1.91067 -0.00002 -0.00001 -0.00002 -0.00002 1.91064
R18 2.68811 0.00004 -0.00001 0.00004 0.00003 2.68814
R19 2.70986 -0.00006 -0.00004 -0.00005 -0.00009 2.70977
R20 2.58985 0.00001 0.00001 0.00001 0.00002 2.58987
R21 2.57820 0.00005 0.00003 0.00003 0.00006 2.57827
R22 2.04709 0.00003 0.00002 0.00002 0.00004 2.04714
R23 3.27043 -0.00000 -0.00001 0.00000 -0.00001 3.27042
R24 2.04228 -0.00000 -0.00000 -0.00000 -0.00001 2.04227
R25 3.28823 -0.00003 -0.00004 -0.00004 -0.00007 3.28816
R26 2.04240 -0.00000 -0.00000 -0.00000 -0.00001 2.04240
R27 3.46605 -0.00001 0.00025 -0.00102 -0.00077 3.46528
R28 1.85593 -0.00002 -0.00003 0.00002 -0.00001 1.85592
R29 2.57427 -0.00002 -0.00004 -0.00009 -0.00013 2.57414
R30 2.63731 -0.00005 -0.00005 -0.00002 -0.00006 2.63725
R31 2.66686 0.00007 0.00006 0.00009 0.00015 2.66701
R32 2.63976 0.00004 0.00004 0.00002 0.00006 2.63982
R33 2.05288 -0.00000 -0.00001 -0.00000 -0.00001 2.05287
R34 2.63603 -0.00006 -0.00006 -0.00006 -0.00013 2.63590
R35 2.59892 0.00005 0.00008 0.00003 0.00011 2.59903
R36 2.64179 -0.00012 -0.00009 -0.00011 -0.00020 2.64159
R37 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048
R38 2.64988 0.00008 0.00008 0.00008 0.00016 2.65004
R39 2.04583 -0.00001 -0.00000 0.00002 0.00001 2.04584
R40 2.69134 -0.00002 -0.00002 -0.00004 -0.00005 2.69129
R41 2.87426 -0.00006 -0.00009 -0.00006 -0.00015 2.87412
R42 2.07147 0.00002 0.00002 0.00002 0.00004 2.07151
R43 2.05973 -0.00001 -0.00001 -0.00000 -0.00001 2.05972
R44 2.07183 -0.00002 -0.00001 -0.00001 -0.00002 2.07181
R45 2.08191 0.00001 0.00003 0.00003 0.00005 2.08197
R46 2.68085 -0.00023 -0.00024 -0.00021 -0.00045 2.68039
R47 2.97547 0.00025 0.00036 0.00031 0.00066 2.97614
R48 1.87108 -0.00003 0.00000 0.00001 0.00001 1.87109
R49 2.35931 0.00006 0.00001 0.00001 0.00001 2.35932
R50 2.39715 0.00004 0.00001 -0.00001 -0.00001 2.39714
A1 2.09814 -0.00001 -0.00003 -0.00001 -0.00004 2.09810
A2 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905
A3 2.09593 0.00001 0.00003 0.00001 0.00004 2.09597
A4 2.09079 -0.00001 0.00004 0.00003 0.00007 2.09086
A5 2.11654 0.00001 0.00000 -0.00001 -0.00001 2.11654
A6 2.07571 0.00000 -0.00004 -0.00002 -0.00006 2.07565
A7 2.09648 0.00004 -0.00002 -0.00003 -0.00005 2.09643
A8 2.08654 -0.00004 -0.00014 -0.00008 -0.00023 2.08631
A9 2.09811 0.00006 0.00016 0.00012 0.00028 2.09840
A10 2.09218 -0.00003 -0.00001 0.00000 -0.00001 2.09218
A11 2.08644 0.00002 0.00000 0.00000 0.00001 2.08645
A12 2.10456 0.00001 0.00001 -0.00001 -0.00000 2.10455
A13 2.09645 0.00000 0.00001 0.00001 0.00002 2.09647
A14 2.08918 -0.00000 -0.00001 -0.00001 -0.00002 2.08916
A15 2.09755 -0.00000 -0.00000 -0.00000 -0.00001 2.09755
A16 2.09212 0.00001 0.00001 -0.00000 0.00001 2.09213
A17 2.09595 -0.00001 0.00000 -0.00000 0.00000 2.09595
A18 2.09511 -0.00000 -0.00001 0.00000 -0.00001 2.09510
A19 2.01318 -0.00013 0.00032 0.00005 0.00037 2.01355
A20 2.11079 0.00029 0.00004 -0.00017 -0.00013 2.11066
A21 2.04591 0.00049 -0.00010 -0.00006 -0.00016 2.04575
A22 2.00508 -0.00007 -0.00011 0.00011 0.00000 2.00509
A23 2.14369 0.00018 0.00006 0.00007 0.00013 2.14382
A24 2.13378 -0.00010 0.00005 -0.00019 -0.00015 2.13363
A25 2.08971 0.00005 -0.00002 0.00001 0.00001 2.08972
A26 2.13168 0.00003 0.00004 -0.00009 -0.00003 2.13164
A27 2.05600 -0.00001 0.00018 0.00002 0.00021 2.05621
A28 2.15568 -0.00005 -0.00006 -0.00010 -0.00016 2.15552
A29 2.15519 0.00003 0.00003 0.00008 0.00011 2.15530
A30 1.97113 0.00003 0.00003 0.00002 0.00005 1.97118
A31 1.96433 -0.00001 -0.00001 -0.00001 -0.00002 1.96432
A32 2.14995 0.00002 0.00000 0.00001 0.00002 2.14997
A33 2.16888 -0.00000 0.00001 -0.00001 -0.00000 2.16888
A34 1.94238 -0.00003 -0.00003 -0.00002 -0.00005 1.94233
A35 2.23134 -0.00000 -0.00003 -0.00002 -0.00005 2.23129
A36 2.10946 0.00003 0.00006 0.00005 0.00010 2.10957
A37 1.94560 -0.00001 -0.00001 -0.00000 -0.00002 1.94558
A38 2.24609 -0.00002 -0.00004 -0.00006 -0.00010 2.24599
A39 2.09150 0.00003 0.00005 0.00006 0.00012 2.09161
A40 1.60130 0.00001 0.00002 0.00001 0.00004 1.60133
A41 1.96248 0.00005 0.00006 0.00009 0.00015 1.96263
A42 2.07554 -0.00002 0.00001 -0.00008 -0.00007 2.07547
A43 2.13888 0.00002 -0.00002 0.00012 0.00010 2.13898
A44 2.06866 -0.00001 0.00001 -0.00003 -0.00003 2.06864
A45 2.11212 -0.00002 -0.00005 -0.00003 -0.00007 2.11205
A46 2.06026 0.00001 0.00005 0.00002 0.00006 2.06032
A47 2.11079 0.00000 -0.00000 0.00001 0.00001 2.11080
A48 2.09930 0.00002 0.00003 0.00005 0.00008 2.09937
A49 2.00488 -0.00002 -0.00007 0.00001 -0.00006 2.00482
A50 2.17901 0.00000 0.00003 -0.00006 -0.00002 2.17899
A51 2.10479 0.00002 0.00004 0.00006 0.00010 2.10489
A52 2.09115 0.00005 0.00008 0.00008 0.00017 2.09131
A53 2.08718 -0.00007 -0.00013 -0.00014 -0.00027 2.08691
A54 2.11081 -0.00004 -0.00005 -0.00004 -0.00009 2.11071
A55 2.11272 0.00004 0.00008 0.00004 0.00011 2.11283
A56 2.05958 0.00000 -0.00002 0.00000 -0.00002 2.05956
A57 2.06145 -0.00003 -0.00005 -0.00010 -0.00015 2.06130
A58 2.07065 0.00002 0.00002 0.00000 0.00002 2.07067
A59 2.11515 -0.00009 -0.00006 -0.00010 -0.00016 2.11499
A60 2.09720 0.00007 0.00004 0.00009 0.00013 2.09733
A61 1.94434 0.00000 -0.00001 -0.00000 -0.00001 1.94434
A62 1.84691 0.00002 0.00006 0.00004 0.00009 1.84700
A63 1.94496 0.00001 0.00004 0.00003 0.00007 1.94503
A64 1.91153 -0.00000 0.00001 0.00001 0.00002 1.91155
A65 1.90307 -0.00001 -0.00004 -0.00001 -0.00005 1.90302
A66 1.91219 -0.00002 -0.00006 -0.00006 -0.00013 1.91206
A67 1.89202 0.00002 0.00003 0.00009 0.00012 1.89214
A68 1.95984 0.00013 0.00017 0.00017 0.00034 1.96019
A69 1.94975 -0.00021 -0.00030 -0.00032 -0.00062 1.94913
A70 1.91797 -0.00004 0.00015 0.00009 0.00023 1.91821
A71 1.85794 0.00006 -0.00004 -0.00003 -0.00008 1.85786
A72 1.88363 0.00003 -0.00001 0.00000 -0.00001 1.88362
A73 1.73420 0.00003 0.00006 0.00012 0.00018 1.73438
A74 2.06090 0.00005 0.00007 0.00006 0.00013 2.06102
A75 1.97874 -0.00007 -0.00012 -0.00010 -0.00022 1.97853
A76 2.24346 0.00002 0.00005 0.00004 0.00009 2.24355
A77 2.65577 0.00008 0.00202 0.00054 0.00257 2.65834
A78 3.09312 -0.00001 -0.00102 0.00160 0.00058 3.09369
A79 2.24768 0.00004 -0.00184 0.00072 -0.00112 2.24656
A80 3.60102 0.00002 0.00057 0.00032 0.00089 3.60191
D1 0.02041 -0.00017 -0.00001 -0.00006 -0.00007 0.02034
D2 -3.13996 -0.00010 0.00005 0.00001 0.00006 -3.13990
D3 -3.13328 -0.00012 -0.00004 -0.00012 -0.00016 -3.13344
D4 -0.01046 -0.00005 0.00002 -0.00005 -0.00003 -0.01049
D5 -0.00630 -0.00008 0.00004 -0.00002 0.00001 -0.00629
D6 3.13203 0.00003 -0.00000 0.00001 0.00000 3.13203
D7 -3.13575 -0.00013 0.00007 0.00004 0.00010 -3.13564
D8 0.00258 -0.00002 0.00003 0.00007 0.00010 0.00268
D9 -0.02257 0.00043 -0.00004 0.00012 0.00009 -0.02248
D10 -3.09543 -0.00047 -0.00004 -0.00004 -0.00008 -3.09551
D11 3.13735 0.00036 -0.00010 0.00006 -0.00004 3.13732
D12 0.06449 -0.00054 -0.00010 -0.00011 -0.00020 0.06429
D13 0.01063 -0.00042 0.00006 -0.00011 -0.00005 0.01058
D14 -3.12977 -0.00036 0.00010 -0.00003 0.00007 -3.12970
D15 3.08304 0.00047 0.00005 0.00005 0.00009 3.08313
D16 -0.05736 0.00053 0.00009 0.00012 0.00022 -0.05715
D17 2.09233 0.00117 -0.00050 0.00038 -0.00012 2.09221
D18 -1.55652 0.00265 -0.00000 0.00000 0.00000 -1.55652
D19 -0.98046 0.00028 -0.00049 0.00022 -0.00028 -0.98074
D20 1.65386 0.00176 0.00001 -0.00016 -0.00015 1.65371
D21 0.00354 0.00017 -0.00003 0.00003 -0.00000 0.00354
D22 -3.14012 0.00011 -0.00005 0.00003 -0.00002 -3.14014
D23 -3.13925 0.00010 -0.00008 -0.00005 -0.00013 -3.13938
D24 0.00027 0.00005 -0.00009 -0.00005 -0.00014 0.00013
D25 -0.00572 0.00009 -0.00001 0.00004 0.00002 -0.00569
D26 3.13914 -0.00002 0.00002 0.00001 0.00003 3.13917
D27 3.13795 0.00014 -0.00000 0.00004 0.00004 3.13799
D28 -0.00038 0.00003 0.00004 0.00001 0.00005 -0.00033
D29 -2.91582 -0.00076 -0.00199 -0.00164 -0.00363 -2.91945
D30 0.26337 -0.00071 -0.00192 -0.00121 -0.00314 0.26023
D31 -0.29058 0.00058 -0.00136 -0.00199 -0.00335 -0.29393
D32 2.88861 0.00063 -0.00129 -0.00157 -0.00286 2.88575
D33 0.11038 -0.00032 -0.00222 -0.00038 -0.00261 0.10777
D34 3.13380 0.00029 0.00033 -0.00094 -0.00061 3.13319
D35 -3.06857 -0.00036 -0.00229 -0.00080 -0.00309 -3.07166
D36 -0.04515 0.00025 0.00026 -0.00136 -0.00109 -0.04624
D37 1.52348 -0.00000 -0.00140 0.00018 -0.00122 1.52225
D38 -0.92968 -0.00001 -0.00035 -0.00020 -0.00054 -0.93022
D39 1.57540 -0.00117 0.00000 0.00000 0.00000 1.57540
D40 -1.62228 -0.00073 0.00002 -0.00007 -0.00004 -1.62232
D41 -1.68219 -0.00056 0.00250 -0.00055 0.00195 -1.68024
D42 1.40331 -0.00012 0.00253 -0.00062 0.00191 1.40522
D43 3.09946 0.00022 -0.00001 -0.00004 -0.00005 3.09941
D44 -0.04885 0.00024 -0.00017 -0.00033 -0.00050 -0.04934
D45 0.00866 -0.00018 -0.00003 0.00002 -0.00001 0.00865
D46 -3.13965 -0.00016 -0.00019 -0.00027 -0.00046 -3.14011
D47 -3.09731 -0.00023 -0.00025 0.00027 0.00002 -3.09729
D48 0.04294 -0.00024 -0.00020 -0.00005 -0.00025 0.04269
D49 -0.00649 0.00016 -0.00023 0.00021 -0.00003 -0.00652
D50 3.13375 0.00015 -0.00018 -0.00011 -0.00029 3.13346
D51 -0.00674 0.00011 0.00028 -0.00023 0.00004 -0.00670
D52 3.13856 0.00004 -0.00002 -0.00009 -0.00011 3.13845
D53 -3.14153 0.00009 0.00044 0.00006 0.00049 -3.14104
D54 0.00377 0.00002 0.00014 0.00020 0.00035 0.00412
D55 0.00228 -0.00009 0.00033 -0.00028 0.00004 0.00233
D56 -3.13807 -0.00007 0.00028 0.00001 0.00029 -3.13778
D57 0.00265 -0.00002 -0.00035 0.00030 -0.00005 0.00260
D58 3.14091 0.00005 -0.00008 0.00016 0.00008 3.14099
D59 2.92376 0.00007 0.00163 0.00139 0.00302 2.92678
D60 -0.23334 0.00005 0.00159 0.00168 0.00327 -0.23007
D61 3.13189 -0.00003 -0.00014 0.00021 0.00007 3.13196
D62 -0.01586 -0.00001 0.00004 0.00032 0.00036 -0.01551
D63 0.00518 -0.00002 -0.00010 -0.00007 -0.00017 0.00501
D64 3.14060 0.00001 0.00008 0.00004 0.00012 3.14072
D65 -3.13678 0.00003 0.00021 -0.00022 -0.00001 -3.13679
D66 0.00440 0.00001 0.00005 -0.00036 -0.00031 0.00409
D67 -0.01063 0.00001 0.00017 0.00006 0.00023 -0.01040
D68 3.13054 -0.00000 0.00002 -0.00008 -0.00006 3.13048
D69 0.00205 -0.00000 -0.00004 0.00004 -0.00000 0.00205
D70 -3.12680 0.00002 0.00017 0.00007 0.00024 -3.12656
D71 -3.13320 -0.00002 -0.00023 -0.00007 -0.00030 -3.13350
D72 0.02114 -0.00000 -0.00002 -0.00004 -0.00006 0.02108
D73 0.00901 0.00000 -0.00009 -0.00003 -0.00013 0.00889
D74 -3.11858 -0.00002 -0.00020 -0.00001 -0.00021 -3.11879
D75 -3.13212 0.00002 0.00008 0.00012 0.00020 -3.13192
D76 0.02348 -0.00000 -0.00002 0.00014 0.00012 0.02359
D77 -3.12505 -0.00004 -0.00054 -0.00100 -0.00154 -3.12659
D78 0.01610 -0.00006 -0.00070 -0.00115 -0.00185 0.01425
D79 -0.00384 0.00002 0.00012 -0.00001 0.00011 -0.00373
D80 -3.12433 0.00004 0.00054 0.00026 0.00080 -3.12352
D81 3.12504 -0.00000 -0.00009 -0.00004 -0.00013 3.12491
D82 0.00456 0.00002 0.00033 0.00023 0.00056 0.00512
D83 -0.00168 -0.00002 -0.00005 0.00000 -0.00005 -0.00173
D84 3.11902 -0.00005 -0.00047 -0.00026 -0.00074 3.11829
D85 3.12632 0.00000 0.00005 -0.00001 0.00003 3.12636
D86 -0.03616 -0.00003 -0.00037 -0.00028 -0.00065 -0.03681
D87 1.04390 0.00002 0.00054 0.00010 0.00064 1.04454
D88 3.12005 0.00003 0.00058 0.00013 0.00071 3.12077
D89 -1.08585 0.00002 0.00056 0.00009 0.00065 -1.08519
D90 -0.73990 0.00002 0.00028 0.00059 0.00088 -0.73902
D91 -2.86218 -0.00003 -0.00004 0.00031 0.00028 -2.86191
D92 1.30189 -0.00002 0.00008 0.00042 0.00050 1.30239
D93 2.42312 0.00005 0.00071 0.00087 0.00158 2.42470
D94 0.30084 -0.00000 0.00039 0.00059 0.00098 0.30182
D95 -1.81827 0.00001 0.00051 0.00069 0.00120 -1.81707
D96 -2.07569 0.00007 -0.00001 0.00019 0.00018 -2.07551
D97 2.10011 -0.00001 -0.00027 -0.00010 -0.00037 2.09974
D98 0.08085 -0.00008 -0.00029 -0.00011 -0.00039 0.08046
D99 -1.09227 0.00005 0.00005 -0.00004 0.00001 -1.09226
D100 2.06223 0.00004 0.00012 -0.00002 0.00010 2.06232
D101 0.97001 -0.00001 -0.00010 -0.00013 -0.00023 0.96978
D102 -2.15868 -0.00001 -0.00004 -0.00011 -0.00015 -2.15883
D103 3.02826 -0.00001 0.00004 -0.00005 -0.00000 3.02826
D104 -0.10042 -0.00001 0.00011 -0.00003 0.00008 -0.10034
Item Value Threshold Converged?
Maximum Force 0.000251 0.000450 YES
RMS Force 0.000046 0.000300 YES
Maximum Displacement 0.017095 0.001800 NO
RMS Displacement 0.004178 0.001200 NO
Predicted change in Energy=-5.056496D-07
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Thu Oct 20 16:20:16 2022, MaxMem= 27487764480 cpu:
6.4 elap: 1.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.434534 1.431314 -0.485186
2 6 0 3.161407 0.993451 -0.854003
3 6 0 2.539601 -0.025424 -0.126797
4 6 0 3.201556 -0.623212 0.950408
5 6 0 4.480553 -0.191729 1.306651
6 6 0 5.097360 0.837946 0.591992
7 1 0 4.912906 2.228224 -1.046660
8 1 0 2.631986 1.440769 -1.688221
9 1 0 2.714177 -1.421663 1.502072
10 1 0 4.992473 -0.658740 2.142615
11 1 0 6.091273 1.174081 0.871592
12 7 0 1.255800 -0.510400 -0.544722
13 1 0 1.219676 -1.494126 -0.781000
14 6 0 0.094221 0.069785 -0.081922
15 7 0 -1.048801 -0.646516 -0.333213
16 1 0 -0.982722 -1.569805 -0.739946
17 6 0 -2.331513 -0.195817 0.085158
18 6 0 -3.182384 0.629597 -0.721639
19 6 0 -2.909242 -0.557087 1.274269
20 6 0 -4.381881 0.885944 -0.124168
21 1 0 -2.892018 1.008427 -1.694115
22 16 0 -4.496799 0.113884 1.430945
23 1 0 -2.489239 -1.175748 2.054540
24 1 0 -5.208861 1.475036 -0.494546
25 8 0 0.072565 1.172315 0.480617
26 1 0 0.561387 2.729176 -0.355966
27 8 0 0.809385 3.679363 -0.369570
28 6 0 0.533951 4.271812 -1.564838
29 6 0 0.585824 5.663435 -1.656036
30 6 0 0.214583 3.531929 -2.723458
31 6 0 0.322590 6.315917 -2.862850
32 1 0 0.831562 6.225288 -0.759344
33 6 0 -0.053934 4.187571 -3.924986
34 8 0 0.197837 2.167414 -2.551988
35 6 0 -0.002364 5.586374 -4.010108
36 1 0 0.382065 7.398080 -2.915386
37 1 0 -0.320693 3.633570 -4.816038
38 6 0 -0.098257 1.352825 -3.682046
39 6 0 -0.268578 6.281730 -5.336304
40 1 0 0.627685 1.508430 -4.488548
41 1 0 -0.036865 0.322985 -3.330381
42 1 0 -1.106301 1.550211 -4.065302
43 1 0 -0.884718 7.174500 -5.143585
44 8 0 -0.923492 5.434599 -6.266533
45 6 0 1.063451 6.794442 -6.001995
46 1 0 -0.239318 5.421491 -6.982147
47 8 0 1.731324 7.655695 -5.392953
48 8 0 1.300701 6.260962 -7.128153
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395924 0.000000
3 C 2.416878 1.397705 0.000000
4 C 2.793249 2.423038 1.398537 0.000000
5 C 2.418070 2.795215 2.418620 1.396037 0.000000
6 C 1.397045 2.421363 2.793599 2.420230 1.396932
7 H 1.085891 2.151634 3.399655 3.879135 3.403113
8 H 2.167155 1.084573 2.143899 3.398057 3.879627
9 H 3.879213 3.403510 2.152480 1.086000 2.161252
10 H 3.403668 3.881013 3.401162 2.151744 1.085816
11 H 2.156803 3.405058 3.879429 3.403959 2.156185
12 N 3.725339 2.447154 1.434576 2.456442 3.732046
13 H 4.356721 3.156532 2.080209 2.772024 4.085076
14 C 4.566694 3.294980 2.447644 3.346861 4.608301
15 N 5.865785 4.548249 3.647601 4.440019 5.785304
16 H 6.198248 4.874126 3.894589 4.611022 5.994584
17 C 6.982281 5.698119 4.878700 5.616599 6.920716
18 C 7.662644 6.355596 5.789992 6.717140 7.969263
19 C 7.808999 6.617136 5.651154 6.119732 7.398893
20 C 8.840642 7.579276 6.981226 7.806458 9.041647
21 H 7.437655 6.111462 5.746984 6.840132 8.049832
22 S 9.229078 8.040071 7.208113 7.748477 8.983413
23 H 7.822123 6.715270 5.600956 5.823191 7.078534
24 H 9.643499 8.391813 7.900968 8.787813 9.995358
25 O 4.475112 3.369591 2.808878 3.638022 4.687569
26 H 4.086858 3.165578 3.399069 4.462691 5.162930
27 O 4.267177 3.602888 4.096100 5.096761 5.592186
28 C 4.944555 4.261040 4.955485 6.115868 6.613949
29 C 5.839033 5.393110 6.206363 7.290922 7.630818
30 C 5.218279 4.315380 4.980273 6.299563 6.950246
31 C 6.813275 6.357907 7.253532 8.425016 8.776267
32 H 6.003229 5.727936 6.510677 7.445943 7.665610
33 C 6.290908 5.474646 6.237146 7.583621 8.192061
34 O 4.771071 3.611660 4.021685 5.392281 6.228668
35 C 7.026782 6.408228 7.282443 8.569176 9.041623
36 H 7.611220 7.279650 8.218248 9.339968 9.603562
37 H 6.798412 5.898556 6.599887 7.986134 8.670190
38 C 5.547276 4.330402 4.636557 6.021057 6.945376
39 C 8.317401 7.734450 8.648991 9.962069 10.420594
40 H 5.524940 4.460366 5.003300 6.383648 7.163761
41 H 5.414512 4.100112 4.125836 5.450488 6.494157
42 H 6.597895 5.369893 5.593483 6.959795 7.943876
43 H 9.109299 8.542658 9.419822 10.706947 11.164812
44 O 8.840742 8.105904 8.916347 10.285783 10.872552
45 C 8.400150 8.034595 9.121817 10.388888 10.672370
46 H 8.942982 8.290152 9.186246 10.550047 11.067502
47 O 8.374751 8.187349 9.348011 10.532811 10.678250
48 O 8.790644 8.400824 9.490654 10.782776 11.085784
6 7 8 9 10
6 C 0.000000
7 H 2.156867 0.000000
8 H 3.411867 2.496855 0.000000
9 H 3.407879 4.965090 4.286984 0.000000
10 H 2.157661 4.302600 4.965394 2.486560 0.000000
11 H 1.085830 2.485851 4.311662 4.305829 2.486382
12 N 4.227025 4.596350 2.647364 2.673318 4.605053
13 H 4.728647 5.250373 3.381017 2.729689 4.845554
14 C 5.106430 5.367430 3.301521 3.405528 5.428829
15 N 6.390221 6.656958 4.443084 4.257831 6.528926
16 H 6.673734 7.019796 4.798843 4.326159 6.696429
17 C 7.517560 7.722603 5.519022 5.382317 7.621562
18 C 8.385893 8.258025 5.949721 6.627367 8.757400
19 C 8.155813 8.621524 6.593404 5.694052 7.949935
20 C 9.506377 9.436408 7.207526 7.636999 9.767440
21 H 8.311770 7.926156 5.540901 6.895678 8.925534
22 S 9.657950 9.957485 7.893630 7.373001 9.547236
23 H 7.984391 8.717581 6.861586 5.238438 7.500072
24 H 10.382902 10.164758 7.931262 8.669019 10.750574
25 O 5.037139 5.184247 3.365495 3.840599 5.506405
26 H 5.005040 4.434380 2.778898 5.031528 6.111907
27 O 5.233066 4.404900 3.173644 5.757754 6.529046
28 C 6.104757 4.860042 3.525873 6.824586 7.611437
29 C 6.978032 5.558386 4.692412 8.043765 8.591752
30 C 6.487778 5.156117 3.359837 6.974320 8.004287
31 C 8.046274 6.409274 5.520882 9.200129 9.772836
32 H 7.003327 5.719829 5.195764 8.193540 8.551280
33 C 7.626198 6.065748 4.445470 8.281237 9.261141
34 O 5.971383 4.949908 2.683130 5.970665 7.281139
35 C 8.350693 6.649743 5.432955 9.320746 10.089889
36 H 8.807443 7.123768 6.485186 10.136101 10.571262
37 H 8.149699 6.601043 4.828036 8.642009 9.750719
38 C 6.747365 5.729166 3.381908 6.517871 7.993035
39 C 9.673302 7.853645 6.719873 10.723921 11.479679
40 H 6.799958 5.543268 3.444363 6.987591 8.229236
41 H 6.481548 5.774561 3.326995 5.827918 7.497447
42 H 7.789937 6.767773 4.431397 7.377244 8.978460
43 H 10.432355 8.652335 7.561907 11.445996 12.206136
44 O 10.218574 8.461174 7.039393 10.981447 11.951619
45 C 9.758736 7.760412 7.052004 11.249013 11.718439
46 H 10.337147 8.483654 7.219155 11.293089 12.149162
47 O 9.676335 7.646579 7.291196 11.441407 11.685449
48 O 10.169777 8.142209 7.389144 11.640508 12.143253
11 12 13 14 15
11 H 0.000000
12 N 5.312742 0.000000
13 H 5.795071 1.012349 0.000000
14 C 6.171976 1.378427 2.049677 0.000000
15 N 7.466377 2.318286 2.462711 1.372128 0.000000
16 H 7.756763 2.484237 2.204080 2.069072 1.011070
17 C 8.569622 3.655752 3.879018 2.445945 1.422502
18 C 9.425262 4.585670 4.887930 3.385081 2.516250
19 C 9.174332 4.545160 4.706393 3.354552 2.460332
20 C 10.524330 5.823237 6.121569 4.550099 3.674446
21 H 9.343972 4.564245 4.899243 3.521057 2.826365
22 S 10.655710 6.114359 6.336914 4.834065 3.947043
23 H 8.974756 4.606969 4.679498 3.576324 2.838364
24 H 11.386393 6.762863 7.086894 5.501607 4.672591
25 O 6.031393 2.298454 3.165035 1.237938 2.286466
26 H 5.874083 3.318537 4.295379 2.713983 3.740123
27 O 5.976225 4.217117 5.206016 3.690969 4.708227
28 C 6.812926 4.942798 5.859237 4.477659 5.311492
29 C 7.540104 6.308734 7.238656 5.831675 6.651116
30 C 7.281437 4.708656 5.481294 4.356448 4.976827
31 C 8.582671 7.269333 8.132382 6.841043 7.533608
32 H 7.472564 6.752446 7.729195 6.236408 7.137159
33 C 8.357742 5.934013 6.617281 5.634469 6.104014
34 O 6.887685 3.509856 4.193737 3.242222 3.794110
35 C 8.968374 7.124783 7.877436 6.772940 7.311874
36 H 9.256048 8.302259 9.183056 7.862269 8.569160
37 H 8.916924 6.156456 6.704292 5.940081 6.240593
38 C 7.686212 3.892028 4.272955 3.826765 4.014422
39 C 10.250549 8.450800 9.133983 8.144226 8.581391
40 H 7.661180 4.474815 4.807464 4.666115 4.972043
41 H 7.478972 3.182045 3.373445 3.260948 3.308620
42 H 8.736101 4.713822 5.046265 4.415906 4.330982
43 H 10.993264 9.208097 9.930041 8.778139 9.183403
44 O 10.877122 8.534134 9.093486 8.250235 8.497056
45 C 10.203609 9.120282 9.797120 9.011530 9.589815
46 H 10.945232 8.880493 9.402587 8.738713 9.037937
47 O 10.013241 9.508763 10.259197 9.403892 10.112209
48 O 10.621763 9.444306 10.021692 9.457041 9.970187
16 17 18 19 20
16 H 0.000000
17 C 2.094726 0.000000
18 C 3.110662 1.433949 0.000000
19 C 2.965491 1.370501 2.338049 0.000000
20 C 4.238416 2.327667 1.364360 2.491311 0.000000
21 H 3.347108 2.220401 1.083298 3.355955 2.167816
22 S 4.460528 2.568175 2.574347 1.730632 1.740017
23 H 3.199066 2.205359 3.383325 1.080725 3.546750
24 H 5.214550 3.377416 2.207476 3.542101 1.080789
25 O 3.181608 2.794238 3.512073 3.537215 4.504428
26 H 4.583989 4.137517 4.307874 5.049995 5.280828
27 O 5.559010 5.008896 5.035797 5.871788 5.900225
28 C 6.091406 5.558154 5.271420 6.575285 6.140443
29 C 7.457837 6.772994 6.357045 7.713434 7.060393
30 C 5.603173 5.316673 4.895937 6.516145 5.906355
31 C 8.270137 7.624807 7.014547 8.648622 7.688760
32 H 8.003467 7.207553 6.886577 8.008108 7.489461
33 C 6.644886 6.362602 5.719075 7.595841 6.639133
34 O 4.317872 4.351667 4.140164 5.631792 5.339503
35 C 7.928806 7.458543 6.745087 8.609105 7.508312
36 H 9.328352 8.604303 7.958027 9.574475 8.537798
37 H 6.642885 6.536767 5.829000 7.832881 6.786482
38 C 4.240283 4.645164 4.335771 6.009531 5.588015
39 C 9.125959 8.695204 7.856973 9.871282 8.555708
40 H 5.110867 5.707898 5.429418 7.070097 6.673159
41 H 3.344796 4.147345 4.098029 5.497989 5.429171
42 H 4.561553 4.666484 4.041997 6.016837 5.167516
43 H 9.791043 9.151751 8.226095 10.250121 8.773291
44 O 8.922352 8.603958 7.677011 9.833982 8.389241
45 C 10.091413 9.871319 9.160491 11.080220 9.955443
46 H 9.401912 9.267051 8.415335 10.537566 9.206731
47 O 10.682995 10.400124 9.763799 11.551471 10.533798
48 O 10.360701 10.339963 9.636065 11.610775 10.499446
21 22 23 24 25
21 H 0.000000
22 S 3.625124 0.000000
23 H 4.357208 2.466236 0.000000
24 H 2.650368 2.463185 4.573930 0.000000
25 O 3.680364 4.785655 3.814902 5.379224 0.000000
26 H 4.083826 5.968086 5.510471 5.906593 1.833748
27 O 4.752758 6.641542 6.350538 6.410457 2.747910
28 C 4.733251 7.181332 7.205240 6.476679 3.742144
29 C 5.810847 8.133882 8.366529 7.243627 4.999888
30 C 4.132624 7.151168 7.232022 6.213904 3.981714
31 C 6.314198 8.951446 9.392132 7.722690 6.139863
32 H 6.477228 8.398693 8.586093 7.689065 5.257957
33 C 4.810246 8.063496 8.393487 6.760106 5.340141
34 O 3.409751 6.490019 6.294220 5.826220 3.194152
35 C 5.888253 8.930462 9.417579 7.507988 6.297312
36 H 7.282774 9.785367 10.317706 8.497139 7.098505
37 H 4.821773 8.297761 8.662388 6.872318 5.853800
38 C 3.446097 6.857465 6.709612 6.024398 4.170075
39 C 6.925006 10.085427 10.731724 8.423380 7.749779
40 H 4.521855 7.952703 7.728650 7.072372 5.011360
41 H 3.361413 6.527248 6.103910 6.009886 3.906026
42 H 3.017424 6.615682 6.840748 5.439390 4.711466
43 H 7.344968 10.301644 11.140652 8.532038 8.280958
44 O 6.661314 10.016471 10.741904 8.207214 8.042588
45 C 8.226879 11.436557 11.876586 9.897979 8.637964
46 H 7.380734 10.820210 11.412599 9.075232 8.593347
47 O 8.901847 11.926190 12.299296 10.505290 8.904186
48 O 8.642730 12.027291 12.409277 10.453910 9.235585
26 27 28 29 30
26 H 0.000000
27 O 0.982111 0.000000
28 C 1.960064 1.362177 0.000000
29 C 3.209464 2.375188 1.395573 0.000000
30 C 2.523827 2.432348 1.411320 2.412578 0.000000
31 C 4.382488 3.661261 2.430612 1.396933 2.789567
32 H 3.529661 2.575685 2.133884 1.086334 3.390072
33 C 3.904284 3.693856 2.433721 2.781294 1.394860
34 O 2.295704 2.724505 2.348601 3.629798 1.375349
35 C 4.672703 4.189170 2.827552 2.427665 2.433779
36 H 5.327424 4.526879 3.408900 2.153246 3.874534
37 H 4.635540 4.588055 3.421705 3.863643 2.162346
38 C 3.659546 4.148384 3.660975 4.811865 2.401094
39 C 6.173594 5.709884 4.348308 3.828402 3.823849
40 H 4.309623 4.659608 4.024070 5.028811 2.716752
41 H 3.872313 4.554977 4.363050 5.631304 3.275500
42 H 4.234420 4.675636 4.043495 5.058306 2.733584
43 H 6.691295 6.154445 4.821375 4.075391 4.509302
44 O 6.667757 6.392018 5.057880 4.856653 4.179563
45 C 6.975392 6.441465 5.131510 4.516045 4.702486
46 H 7.196942 6.918162 5.591685 5.395077 4.681122
47 O 7.142169 6.472679 5.247745 4.387005 5.141221
48 O 7.673501 7.251517 5.957776 5.550869 5.294206
31 32 33 34 35
31 C 0.000000
32 H 2.166103 0.000000
33 C 2.408269 3.867516 0.000000
34 O 4.162004 4.481241 2.455513 0.000000
35 C 1.397867 3.416301 1.402339 3.722296 0.000000
36 H 1.085069 2.495196 3.393635 5.246510 2.151391
37 H 3.379903 4.949894 1.082613 2.746709 2.136422
38 C 5.047819 5.757399 2.845482 1.424169 4.247323
39 C 2.543349 4.707659 2.534442 4.989746 1.520916
40 H 5.084084 6.016417 2.821347 2.090286 4.153973
41 H 6.021879 6.496274 3.910098 2.015663 5.307210
42 H 5.118552 6.044916 2.843032 2.090893 4.184774
43 H 2.719653 4.802936 3.331206 5.741012 2.141370
44 O 3.730215 5.833912 2.791784 5.072448 2.441918
45 C 3.260689 5.278550 3.515437 5.836200 2.561836
46 H 4.252570 6.365230 3.301994 5.514203 2.986026
47 O 3.190762 4.932136 4.167729 6.367409 3.033154
48 O 4.376361 6.386164 4.048984 6.238168 3.446049
36 37 38 39 40
36 H 0.000000
37 H 4.275264 0.000000
38 C 6.112576 2.556797 0.000000
39 C 2.744161 2.699286 5.201893 0.000000
40 H 6.101077 2.350083 1.096198 4.930149 0.000000
41 H 7.099626 3.639740 1.089958 6.291587 1.785569
42 H 6.142891 2.349717 1.096357 4.970362 1.785382
43 H 2.572859 3.600500 6.053637 1.101729 5.900914
44 O 4.097551 2.389772 4.901170 1.418403 4.580631
45 C 3.218046 3.648762 6.028509 1.574903 5.515644
46 H 4.564162 2.809860 5.240669 1.857328 4.720357
47 O 2.832879 4.552043 6.782385 2.427055 6.310692
48 O 4.459186 3.857199 6.158128 2.381972 5.477866
41 42 43 44 45
41 H 0.000000
42 H 1.786025 0.000000
43 H 7.137915 5.731005 0.000000
44 O 5.961183 4.468480 2.071176 0.000000
45 C 7.087169 5.996713 2.162562 2.422209 0.000000
46 H 6.274643 4.924069 2.621048 0.990136 2.131409
47 O 7.819804 6.862340 2.671593 3.569938 1.248496
48 O 7.174380 6.112764 3.090165 2.524341 1.268512
46 47 48
46 H 0.000000
47 O 3.376484 0.000000
48 O 1.760025 2.267518 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.83D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.862044 4.437695 0.104502
2 6 0 1.128484 3.178272 -0.435376
3 6 0 2.451353 2.753325 -0.587088
4 6 0 3.505605 3.597649 -0.224355
5 6 0 3.234409 4.861957 0.301855
6 6 0 1.912945 5.282440 0.470215
7 1 0 -0.166480 4.763087 0.228673
8 1 0 0.325954 2.509364 -0.726589
9 1 0 4.530043 3.262312 -0.356538
10 1 0 4.055080 5.515731 0.581276
11 1 0 1.703457 6.265195 0.881717
12 7 0 2.720499 1.481985 -1.194757
13 1 0 3.278804 1.514118 -2.038626
14 6 0 2.792578 0.334387 -0.434570
15 7 0 3.319293 -0.754788 -1.081876
16 1 0 3.703332 -0.648516 -2.011113
17 6 0 3.473975 -2.014724 -0.439888
18 6 0 2.466312 -3.034916 -0.445516
19 6 0 4.625004 -2.404279 0.193871
20 6 0 2.869145 -4.171646 0.192488
21 1 0 1.492956 -2.904382 -0.902763
22 16 0 4.491655 -4.018957 0.802245
23 1 0 5.532196 -1.833187 0.331073
24 1 0 2.322311 -5.091612 0.343291
25 8 0 2.376785 0.273428 0.729857
26 1 0 0.611812 0.500763 1.172378
27 8 0 -0.123245 0.650600 1.806242
28 6 0 -1.313107 0.174086 1.345061
29 6 0 -2.389233 0.077334 2.228359
30 6 0 -1.507665 -0.210341 0.001116
31 6 0 -3.632185 -0.394447 1.799506
32 1 0 -2.230648 0.374499 3.261154
33 6 0 -2.748527 -0.687002 -0.421602
34 8 0 -0.402607 -0.071741 -0.805866
35 6 0 -3.825712 -0.784016 0.471043
36 1 0 -4.459616 -0.448534 2.499367
37 1 0 -2.905732 -1.005010 -1.444446
38 6 0 -0.527524 -0.422342 -2.180542
39 6 0 -5.179528 -1.277562 -0.015560
40 1 0 -1.295414 0.180624 -2.678965
41 1 0 0.444505 -0.217430 -2.629071
42 1 0 -0.771526 -1.484190 -2.302770
43 1 0 -5.600001 -1.950261 0.748956
44 8 0 -5.090730 -1.954886 -1.258627
45 6 0 -6.205189 -0.093902 -0.180751
46 1 0 -5.668941 -1.365462 -1.805090
47 8 0 -6.522282 0.555533 0.837301
48 8 0 -6.613700 0.055068 -1.372408
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1719835 0.0863216
0.0640393
Leave Link 202 at Thu Oct 20 16:20:17 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.8637340863 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3886
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.16D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 279
GePol: Fraction of low-weight points (<1% of avg) = 7.18%
GePol: Cavity surface area = 491.856 Ang**2
GePol: Cavity volume = 542.451 Ang**3
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 524 521 521 521 524 MxSgAt= 48 MxSgA2= 48.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:20:18 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000195 0.000030 0.000661 Ang= -0.08 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:20:19 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45302988.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 998.
Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3695 3163.
Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 253.
Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2491 721.
E= -1732.79354739371
DIIS: error= 1.17D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79354739371 IErMin= 1 ErrMin= 1.17D-04
ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=1.34D-05 MaxDP=5.45D-04 OVMax= 1.06D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.34D-05 CP: 1.00D+00
E= -1732.79357603982 Delta-E= -0.000028646104 Rises=F Damp=F
DIIS: error= 1.68D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79357603982 IErMin= 2 ErrMin= 1.68D-05
ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.40D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.736D-01 0.107D+01
Coeff: -0.736D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.02D-06 MaxDP=1.11D-04 DE=-2.86D-05 OVMax= 1.49D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.62D-06 CP: 1.00D+00 1.09D+00
E= -1732.79357630697 Delta-E= -0.000000267156 Rises=F Damp=F
DIIS: error= 1.67D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79357630697 IErMin= 3 ErrMin= 1.67D-05
ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.482D-01 0.616D+00 0.432D+00
Coeff: -0.482D-01 0.616D+00 0.432D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.01D-07 MaxDP=8.74D-05 DE=-2.67D-07 OVMax= 1.41D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 6.91D-07 CP: 1.00D+00 1.10D+00 6.50D-01
E= -1732.79357645356 Delta-E= -0.000000146581 Rises=F Damp=F
DIIS: error= 6.44D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79357645356 IErMin= 4 ErrMin= 6.44D-06
ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.980D-02 0.107D+00 0.233D+00 0.669D+00
Coeff: -0.980D-02 0.107D+00 0.233D+00 0.669D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.84D-07 MaxDP=2.96D-05 DE=-1.47D-07 OVMax= 5.07D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 2.04D-07 CP: 1.00D+00 1.10D+00 7.37D-01 8.14D-01
E= -1732.79357646514 Delta-E= -0.000000011585 Rises=F Damp=F
DIIS: error= 2.34D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79357646514 IErMin= 5 ErrMin= 2.34D-06
ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 1.76D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.156D-02 0.763D-02 0.103D+00 0.410D+00 0.481D+00
Coeff: -0.156D-02 0.763D-02 0.103D+00 0.410D+00 0.481D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.13D-07 MaxDP=1.11D-05 DE=-1.16D-08 OVMax= 1.76D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 7.13D-08 CP: 1.00D+00 1.10D+00 7.48D-01 8.60D-01 6.09D-01
E= -1732.79357646770 Delta-E= -0.000000002556 Rises=F Damp=F
DIIS: error= 5.19D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79357646770 IErMin= 6 ErrMin= 5.19D-07
ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 3.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.825D-03-0.153D-01 0.123D-01 0.943D-01 0.244D+00 0.664D+00
Coeff: 0.825D-03-0.153D-01 0.123D-01 0.943D-01 0.244D+00 0.664D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.33D-08 MaxDP=2.88D-06 DE=-2.56D-09 OVMax= 2.94D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.86D-08 CP: 1.00D+00 1.10D+00 7.53D-01 8.72D-01 6.51D-01
CP: 6.73D-01
E= -1732.79357646786 Delta-E= -0.000000000160 Rises=F Damp=F
DIIS: error= 1.47D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79357646786 IErMin= 7 ErrMin= 1.47D-07
ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 2.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.501D-03-0.849D-02 0.199D-02 0.323D-01 0.110D+00 0.356D+00
Coeff-Com: 0.508D+00
Coeff: 0.501D-03-0.849D-02 0.199D-02 0.323D-01 0.110D+00 0.356D+00
Coeff: 0.508D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.19D-09 MaxDP=5.95D-07 DE=-1.60D-10 OVMax= 1.04D-06

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79357647 A.U. after 7 cycles
NFock= 7 Conv=0.92D-08 -V/T= 2.0079
KE= 1.719271583880D+03 PE=-9.669368607635D+03 EE= 3.424439713201D+03
Leave Link 502 at Thu Oct 20 16:21:45 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 280
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:21:49 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29042227D+01 5.46544721D-02-2.57016721D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000004489 0.000001764 0.000012129
2 6 -0.001137700 0.001766567 0.001481219
3 6 0.001684296 -0.001766146 -0.003198393
4 6 0.000016181 0.000008106 -0.000001605
5 6 -0.000008840 -0.000006929 -0.000001393
6 6 0.000000539 0.000011321 -0.000012836
7 1 0.000000285 -0.000001774 -0.000005827
8 1 0.000001422 -0.000005060 -0.000001655
9 1 0.000003249 -0.000003538 -0.000000564
10 1 -0.000001757 0.000003285 0.000001525
11 1 -0.000000081 -0.000001371 -0.000001681
12 7 -0.000525560 -0.001697622 0.003690429
13 1 -0.000054756 -0.000005792 0.000053929
14 6 -0.000026908 0.002357704 -0.002912576
15 7 0.000409276 -0.000339582 0.001655874
16 1 0.000022035 0.000000539 0.000009966
17 6 -0.000831919 -0.001140976 -0.001172080
18 6 0.000523839 0.000905251 0.000451520
19 6 -0.000023385 -0.000029799 0.000007570
20 6 -0.000051899 -0.000024136 0.000040396
21 1 -0.000002479 0.000012446 0.000005258
22 16 0.000028926 0.000043487 -0.000012837
23 1 0.000002912 -0.000008006 -0.000008136
24 1 0.000005139 -0.000003573 -0.000013734
25 8 -0.000028950 -0.000059377 -0.000039242
26 1 0.000031683 0.000012794 -0.000003138
27 8 -0.000043924 -0.000016903 0.000003511
28 6 0.000007190 0.000035499 0.000027241
29 6 0.000016621 -0.000042431 0.000018429
30 6 -0.000088529 0.000056351 -0.000050811
31 6 -0.000021111 -0.000009443 -0.000027575
32 1 0.000005609 0.000001590 -0.000004361
33 6 0.000017791 -0.000079380 0.000014753
34 8 0.000092032 -0.000043376 -0.000015292
35 6 0.000034969 0.000094551 0.000029102
36 1 -0.000005826 0.000004171 -0.000023460
37 1 -0.000000475 0.000014101 0.000000384
38 6 -0.000033137 0.000006691 0.000024969
39 6 -0.000253761 -0.000162334 -0.000051123
40 1 0.000006756 -0.000012938 -0.000002500
41 1 -0.000016382 0.000002581 -0.000005248
42 1 0.000012526 0.000005135 -0.000007893
43 1 0.000000161 -0.000007306 0.000002806
44 8 0.000091530 0.000094149 0.000048828
45 6 0.000158027 0.000051340 0.000015560
46 1 -0.000022018 -0.000004249 0.000014197
47 8 0.000021689 0.000005682 -0.000004198
48 8 -0.000019776 -0.000023063 -0.000031438
-------------------------------------------------------------------
Cartesian Forces: Max 0.003690429 RMS 0.000653660
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:22:20 2022, MaxMem= 27487764480 cpu:
2.6 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.430047 1.437113 -0.495796
2 6 0 3.157410 0.994752 -0.860896
3 6 0 2.538911 -0.022482 -0.128525
4 6 0 3.203737 -0.614068 0.950331
5 6 0 4.482189 -0.178061 1.302958
6 6 0 5.095683 0.849926 0.583002
7 1 0 4.905838 2.232584 -1.061487
8 1 0 2.625875 1.437157 -1.696389
9 1 0 2.719064 -1.411386 1.506003
10 1 0 4.996302 -0.640258 2.140246
11 1 0 6.089224 1.189489 0.859768
12 7 0 1.255712 -0.511942 -0.542893
13 1 0 1.221073 -1.496415 -0.776239
14 6 0 0.093232 0.067468 -0.081246
15 7 0 -1.049143 -0.649344 -0.334940
16 1 0 -0.981931 -1.571517 -0.743995
17 6 0 -2.332281 -0.201517 0.085347
18 6 0 -3.183980 0.625823 -0.718458
19 6 0 -2.909674 -0.567895 1.273083
20 6 0 -4.383885 0.878571 -0.120148
21 1 0 -2.893913 1.008822 -1.689408
22 16 0 -4.497687 0.101358 1.432391
23 1 0 -2.489094 -1.189288 2.050864
24 1 0 -5.211435 1.468055 -0.488614
25 8 0 0.069813 1.169778 0.481436
26 1 0 0.554460 2.727481 -0.354132
27 8 0 0.800788 3.678138 -0.366209
28 6 0 0.529942 4.271000 -1.562212
29 6 0 0.587032 5.662355 -1.653803
30 6 0 0.209737 3.531877 -2.721239
31 6 0 0.328283 6.315325 -2.861390
32 1 0 0.833439 6.223687 -0.756974
33 6 0 -0.054090 4.187968 -3.923450
34 8 0 0.187992 2.167355 -2.549303
35 6 0 0.002864 5.586666 -4.008912
36 1 0 0.391960 7.397219 -2.914633
37 1 0 -0.321179 3.634767 -4.814894
38 6 0 -0.112948 1.353716 -3.678717
39 6 0 -0.257271 6.282576 -5.335891
40 1 0 0.613874 1.504295 -4.485414
41 1 0 -0.057847 0.323732 -3.326443
42 1 0 -1.119773 1.556827 -4.062155
43 1 0 -0.868940 7.178870 -5.145014
44 8 0 -0.913847 5.438739 -6.267314
45 6 0 1.079716 6.788094 -5.998510
46 1 0 -0.228133 5.422081 -6.981389
47 8 0 1.750733 7.646079 -5.388306
48 8 0 1.316574 6.252730 -7.123887
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395917 0.000000
3 C 2.416961 1.397739 0.000000
4 C 2.793288 2.423013 1.398533 0.000000
5 C 2.418062 2.795137 2.418611 1.396026 0.000000
6 C 1.397020 2.421305 2.793645 2.420262 1.396950
7 H 1.085891 2.151619 3.399719 3.879174 3.403130
8 H 2.167132 1.084574 2.143900 3.398025 3.879551
9 H 3.879253 3.403506 2.152484 1.086000 2.161233
10 H 3.403650 3.880932 3.401137 2.151714 1.085812
11 H 2.156789 3.405016 3.879474 3.403976 2.156194
12 N 3.725243 2.446980 1.434529 2.456613 3.732130
13 H 4.356805 3.156341 2.080555 2.773181 4.086073
14 C 4.566809 3.294981 2.447790 3.347221 4.608607
15 N 5.865211 4.546952 3.648246 4.442990 5.787958
16 H 6.197012 4.871709 3.895464 4.615979 5.999028
17 C 6.982257 5.697644 4.879170 5.618353 6.922436
18 C 7.660364 6.353710 5.789629 6.717523 7.968846
19 C 7.811561 6.618553 5.652349 6.122099 7.402195
20 C 8.839597 7.578479 6.981194 7.806786 9.041514
21 H 7.432936 6.107794 5.745914 6.839834 8.047971
22 S 9.230741 8.041010 7.208711 7.749591 8.985155
23 H 7.826747 6.717990 5.602857 5.826696 7.083836
24 H 9.641534 8.390482 7.900585 8.787544 9.994288
25 O 4.476392 3.371312 2.808911 3.636406 4.686217
26 H 4.087210 3.167729 3.398712 4.459399 5.158990
27 O 4.267377 3.605405 4.095382 5.092197 5.586511
28 C 4.937507 4.257844 4.952314 6.109496 6.604817
29 C 5.827728 5.387213 6.201103 7.281631 7.617424
30 C 5.210725 4.311225 4.978021 6.295500 6.943461
31 C 6.798342 6.349365 7.247292 8.415102 8.761324
32 H 5.992920 5.723059 6.505246 7.435597 7.651084
33 C 6.278813 5.467138 6.233217 7.578042 8.182626
34 O 4.769190 3.611532 4.022732 5.392445 6.227441
35 C 7.011471 6.398972 7.276777 8.560887 9.028422
36 H 7.594721 7.270291 8.211198 9.328706 9.586601
37 H 6.786636 5.891041 6.596790 7.982195 8.662454
38 C 5.547679 4.331768 4.640058 6.025002 6.948288
39 C 8.299156 7.723129 8.642284 9.952832 10.405606
40 H 5.521299 4.457168 5.001930 6.382960 7.162363
41 H 5.421565 4.106954 4.133969 5.459688 6.503466
42 H 6.598010 5.371990 5.599431 6.966386 7.948349
43 H 9.091879 8.532788 9.414780 10.699056 11.150577
44 O 8.825001 8.096513 8.912419 10.280339 10.861615
45 C 8.374818 8.017151 9.108783 10.372553 10.649675
46 H 8.924211 8.277897 9.179409 10.541585 11.053467
47 O 8.346654 8.168007 9.332382 10.512829 10.651340
48 O 8.764444 8.382128 9.476682 10.766025 11.062907
6 7 8 9 10
6 C 0.000000
7 H 2.156880 0.000000
8 H 3.411806 2.496806 0.000000
9 H 3.407900 4.965129 4.286979 0.000000
10 H 2.157668 4.302616 4.965314 2.486507 0.000000
11 H 1.085829 2.485894 4.311620 4.305827 2.486378
12 N 4.227021 4.596171 2.647053 2.673644 4.605183
13 H 4.729213 5.250171 3.380235 2.731269 4.846776
14 C 5.106661 5.367475 3.301366 3.406077 5.429181
15 N 6.391348 6.655463 4.439908 4.262530 6.532537
16 H 6.675455 7.016966 4.793270 4.334223 6.702638
17 C 7.518500 7.722075 5.517531 5.384991 7.623859
18 C 8.384321 8.254969 5.947186 6.629055 8.757406
19 C 8.159177 8.624102 6.593959 5.696351 7.953719
20 C 9.505654 9.434958 7.206475 7.638072 9.767504
21 H 8.307993 7.920101 5.536387 6.897359 8.924192
22 S 9.659947 9.959310 7.894223 7.373962 9.549182
23 H 7.990110 8.722441 6.863164 5.241289 7.506036
24 H 10.381095 10.162279 7.929887 8.669631 10.749595
25 O 5.037062 5.186261 3.368659 3.838056 5.504377
26 H 5.002613 4.436188 2.785202 5.027507 6.106844
27 O 5.229332 4.407321 3.181559 5.752235 6.521748
28 C 6.095218 4.853281 3.527267 6.818776 7.601120
29 C 6.963527 5.546734 4.691588 8.035405 8.576677
30 C 6.479456 5.147457 3.357960 6.971524 7.996997
31 C 8.028856 6.392373 5.516583 9.191954 9.756377
32 H 6.988532 5.710173 5.196749 8.183580 8.534463
33 C 7.613855 6.051053 4.439479 8.277807 9.251304
34 O 5.969287 4.947315 2.684013 5.971533 7.279725
35 C 8.334218 6.631466 5.426452 9.314760 10.075770
36 H 8.787805 7.105118 6.480497 10.126646 10.552384
37 H 8.138490 6.586037 4.820756 8.640628 9.742967
38 C 6.748770 5.728046 3.381972 6.522836 7.996292
39 C 9.654072 7.831390 6.710931 10.717609 11.463782
40 H 6.797327 5.538469 3.439668 6.987853 8.228253
41 H 6.489955 5.780304 3.331539 5.837328 7.507222
42 H 7.791603 6.765252 4.431822 7.385887 8.983503
43 H 10.413570 8.630701 7.554735 11.441254 12.190768
44 O 10.202867 8.440901 7.031049 10.979376 11.940315
45 C 9.731708 7.730852 7.037854 11.235508 11.694418
46 H 10.318316 8.460248 7.208066 11.287961 12.134698
47 O 9.645357 7.614590 7.276458 11.423958 11.656595
48 O 10.142391 8.111540 7.373042 11.626721 12.119317
11 12 13 14 15
11 H 0.000000
12 N 5.312736 0.000000
13 H 5.795644 1.012342 0.000000
14 C 6.172225 1.378476 2.049579 0.000000
15 N 7.467591 2.318292 2.462957 1.372298 0.000000
16 H 7.758636 2.483986 2.204519 2.069174 1.011061
17 C 8.570669 3.655782 3.878842 2.446061 1.422544
18 C 9.423419 4.586523 4.889962 3.384954 2.516081
19 C 9.178201 4.544374 4.703715 3.354897 2.460477
20 C 10.523446 5.823855 6.122628 4.550162 3.674393
21 H 9.339576 4.565809 4.903387 3.520705 2.826177
22 S 10.658077 6.113877 6.335231 4.834127 3.947084
23 H 8.981360 4.605426 4.674631 3.576833 2.838496
24 H 11.384227 6.763677 7.088581 5.501553 4.672438
25 O 6.031320 2.298649 3.164764 1.237840 2.286425
26 H 5.871335 3.319827 4.296958 2.713460 3.738297
27 O 5.971930 4.218405 5.207760 3.690362 4.706413
28 C 6.802008 4.943915 5.861613 4.478131 5.311261
29 C 7.523209 6.308978 7.240174 5.832626 6.652369
30 C 7.271778 4.710810 5.485395 4.357208 4.976124
31 C 8.562106 7.269604 8.134385 6.842526 7.535706
32 H 7.455218 6.752248 7.729852 6.237271 7.138683
33 C 8.343281 5.935731 6.621419 5.635845 6.104680
34 O 6.884949 3.513451 4.199313 3.241883 3.790475
35 C 8.948910 7.125724 7.880625 6.774678 7.313864
36 H 9.232596 8.302172 9.184601 7.864005 8.571976
37 H 8.903619 6.158877 6.709568 5.941782 6.241275
38 C 7.687116 3.897089 4.281032 3.826060 4.008685
39 C 10.227596 8.451475 9.137212 8.146270 8.584177
40 H 7.658298 4.474443 4.809463 4.661784 4.962884
41 H 7.487348 3.189347 3.384097 3.258803 3.298277
42 H 8.736698 4.723128 5.059554 4.420090 4.331778
43 H 10.970239 9.210986 9.935539 8.782912 9.189680
44 O 10.857920 8.537365 9.099789 8.254223 8.501536
45 C 10.172292 9.115112 9.794141 9.008550 9.587677
46 H 10.922801 8.880803 9.405832 8.739973 9.039443
47 O 9.977399 9.501389 10.253629 9.399337 10.108900
48 O 10.590248 9.437901 10.017535 9.452662 9.966195
16 17 18 19 20
16 H 0.000000
17 C 2.094791 0.000000
18 C 3.110944 1.433871 0.000000
19 C 2.965139 1.370522 2.338042 0.000000
20 C 4.238562 2.327638 1.364415 2.491316 0.000000
21 H 3.347780 2.220385 1.083315 3.355985 2.167846
22 S 4.460461 2.568121 2.574304 1.730626 1.739940
23 H 3.198261 2.205343 3.383288 1.080722 3.546768
24 H 5.214684 3.377342 2.207433 3.542143 1.080786
25 O 3.181595 2.794172 3.510385 3.538864 4.503569
26 H 4.581907 4.135873 4.304142 5.050501 5.278302
27 O 5.556949 5.007169 5.031807 5.872273 5.897368
28 C 6.090176 5.559693 5.271855 6.579116 6.142786
29 C 7.457768 6.777317 6.360980 7.720727 7.067298
30 C 5.601268 5.317614 4.896284 6.518701 5.908220
31 C 8.270568 7.630931 7.021296 8.657768 7.699170
32 H 8.003808 7.212111 6.890372 8.016085 7.496418
33 C 6.643906 6.366175 5.723379 7.601088 6.645625
34 O 4.313586 4.347955 4.135035 5.629188 5.335149
35 C 7.929003 7.464511 6.752261 8.617480 7.518790
36 H 9.329388 8.611746 7.966326 9.585447 8.550475
37 H 6.641852 6.540181 5.833537 7.837482 6.792851
38 C 4.233759 4.638143 4.327147 6.002881 5.579433
39 C 9.126742 8.702814 7.866713 9.881434 8.569492
40 H 5.099552 5.699252 5.420827 7.061844 6.665183
41 H 3.333907 4.133914 4.082346 5.484847 5.413203
42 H 4.562425 4.665161 4.038320 6.015226 5.162739
43 H 9.795458 9.163414 8.239917 10.264936 8.791920
44 O 8.924986 8.612825 7.688138 9.844824 8.403805
45 C 10.086794 9.874700 9.166877 11.086111 9.966370
46 H 9.401261 9.273136 8.424098 10.545462 9.219022
47 O 10.677132 10.402723 9.769487 11.556940 10.544486
48 O 10.353984 10.341398 9.640881 11.614267 10.508528
21 22 23 24 25
21 H 0.000000
22 S 3.625081 0.000000
23 H 4.357201 2.466317 0.000000
24 H 2.650228 2.463241 4.574009 0.000000
25 O 3.677247 4.786220 3.817893 5.377877 0.000000
26 H 4.077748 5.967611 5.512559 5.903371 1.832893
27 O 4.746253 6.640945 6.352747 6.406737 2.746760
28 C 4.730832 7.185445 7.209968 6.478621 3.742432
29 C 5.811507 8.142705 8.374492 7.250658 5.001001
30 C 4.130754 7.154086 7.235057 6.215552 3.981987
31 C 6.317837 8.963255 9.401440 7.733988 6.141494
32 H 6.477454 8.408159 8.595079 7.696009 5.259162
33 C 4.812744 8.070376 8.398604 6.767144 5.341146
34 O 3.402905 6.486742 6.292486 5.821450 3.192884
35 C 5.893053 8.941552 9.425725 7.519599 6.298937
36 H 7.287645 9.799738 10.328831 8.511087 7.100570
37 H 4.825267 8.304021 8.666602 6.879385 5.854925
38 C 3.436578 6.849655 6.703808 6.015348 4.168226
39 C 6.932619 10.099418 10.741226 8.439162 7.751709
40 H 4.513060 7.944602 7.720539 7.064697 5.007744
41 H 3.345520 6.512152 6.092259 5.993515 3.902824
42 H 3.012940 6.612014 6.839969 5.433210 4.712657
43 H 7.356033 10.320912 11.154892 8.552936 8.285371
44 O 6.670986 10.030803 10.751941 8.223683 8.045946
45 C 8.231529 11.447190 11.881391 9.911627 8.635686
46 H 7.388389 10.831938 11.419445 9.089760 8.594452
47 O 8.905491 11.936812 12.303703 10.518876 8.900665
48 O 8.646406 12.035568 12.411398 10.465890 9.232104
26 27 28 29 30
26 H 0.000000
27 O 0.982126 0.000000
28 C 1.960232 1.362082 0.000000
29 C 3.209936 2.375018 1.395534 0.000000
30 C 2.523704 2.432468 1.411445 2.412614 0.000000
31 C 4.382936 3.661140 2.430595 1.396992 2.789494
32 H 3.530378 2.575575 2.133894 1.086330 3.390160
33 C 3.904277 3.693874 2.433810 2.781393 1.394765
34 O 2.294954 2.724680 2.348745 3.629900 1.375484
35 C 4.672966 4.189087 2.827566 2.427657 2.433733
36 H 5.328136 4.526939 3.409007 2.153486 3.874465
37 H 4.635548 4.588190 3.421861 3.863736 2.162371
38 C 3.658624 4.148561 3.661072 4.811925 2.401099
39 C 6.173778 5.709670 4.348195 3.828224 3.823722
40 H 4.308968 4.661371 4.025769 5.030726 2.717854
41 H 3.871377 4.555467 4.363363 5.631562 3.275679
42 H 4.233547 4.674241 4.042030 5.056550 2.732485
43 H 6.692793 6.154681 4.821726 4.075319 4.509854
44 O 6.668776 6.392397 5.058273 4.856658 4.180097
45 C 6.973053 6.439910 5.130180 4.515141 4.701097
46 H 7.196795 6.918138 5.591703 5.394942 4.681183
47 O 7.139089 6.470581 5.245997 4.385872 5.139511
48 O 7.670579 7.249881 5.956364 5.550008 5.292583
31 32 33 34 35
31 C 0.000000
32 H 2.166136 0.000000
33 C 2.408284 3.867613 0.000000
34 O 4.162059 4.481392 2.455557 0.000000
35 C 1.397730 3.416249 1.402463 3.722421 0.000000
36 H 1.085073 2.495511 3.393518 5.246575 2.151034
37 H 3.379848 4.949986 1.082608 2.746899 2.136474
38 C 5.047799 5.757504 2.845407 1.424131 4.247388
39 C 2.543050 4.707398 2.534494 4.989828 1.520801
40 H 5.085768 6.018483 2.822070 2.090347 4.155255
41 H 6.022007 6.496617 3.910083 2.015770 5.307346
42 H 5.116836 6.043082 2.842151 2.090864 4.183629
43 H 2.719189 4.802641 3.331921 5.741960 2.141468
44 O 3.729827 5.833781 2.792367 5.073422 2.441848
45 C 3.260319 5.277585 3.514548 5.834675 2.561550
46 H 4.252279 6.364971 3.302169 5.514507 2.985978
47 O 3.190545 4.930909 4.166740 6.365416 3.032978
48 O 4.376016 6.385284 4.047809 6.236249 3.445656
36 37 38 39 40
36 H 0.000000
37 H 4.274998 0.000000
38 C 6.112503 2.556844 0.000000
39 C 2.743432 2.699337 5.201992 0.000000
40 H 6.102717 2.349849 1.096222 4.930941 0.000000
41 H 7.099728 3.639750 1.089954 6.291700 1.785540
42 H 6.141036 2.349937 1.096346 4.969811 1.785340
43 H 2.571409 3.601345 6.054252 1.101778 5.902086
44 O 4.096492 2.390627 4.902009 1.417993 4.581370
45 C 3.217815 3.647866 6.027965 1.575483 5.515887
46 H 4.563353 2.810134 5.241422 1.857139 4.721008
47 O 2.833241 4.551071 6.781581 2.427749 6.311036
48 O 4.458989 3.855829 6.157359 2.382185 5.477496
41 42 43 44 45
41 H 0.000000
42 H 1.785912 0.000000
43 H 7.138487 5.730870 0.000000
44 O 5.961943 4.469270 2.071143 0.000000
45 C 7.086747 5.996114 2.162966 2.422253 0.000000
46 H 6.275412 4.925154 2.620919 0.990144 2.131318
47 O 7.819144 6.861303 2.672109 3.570013 1.248499
48 O 7.173746 6.112405 3.090332 2.524099 1.268539
46 47 48
46 H 0.000000
47 O 3.376388 0.000000
48 O 1.759660 2.267632 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 6.31D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.831004 4.434199 0.097123
2 6 0 1.108677 3.176806 -0.441806
3 6 0 2.435161 2.761199 -0.588040
4 6 0 3.481840 3.612871 -0.220598
5 6 0 3.199451 4.875072 0.304752
6 6 0 1.874334 5.286221 0.467510
7 1 0 -0.200326 4.752318 0.216782
8 1 0 0.312142 2.502376 -0.736725
9 1 0 4.509189 3.284910 -0.348623
10 1 0 4.014285 5.534528 0.587862
11 1 0 1.656185 6.267403 0.878264
12 7 0 2.715468 1.491919 -1.194859
13 1 0 3.276056 1.527532 -2.037064
14 6 0 2.792316 0.344456 -0.434848
15 7 0 3.322520 -0.742689 -1.083077
16 1 0 3.703716 -0.634977 -2.013310
17 6 0 3.485984 -2.001181 -0.440341
18 6 0 2.483507 -3.026376 -0.441599
19 6 0 4.641292 -2.384426 0.189513
20 6 0 2.894383 -4.160636 0.195788
21 1 0 1.507736 -2.901051 -0.895181
22 16 0 4.517923 -3.998998 0.800254
23 1 0 5.546182 -1.808734 0.322602
24 1 0 2.352610 -5.083175 0.349100
25 8 0 2.377115 0.281171 0.729562
26 1 0 0.611832 0.497215 1.172952
27 8 0 -0.123030 0.642999 1.808007
28 6 0 -1.312255 0.165255 1.346735
29 6 0 -2.389015 0.069854 2.229347
30 6 0 -1.505588 -0.222324 0.003388
31 6 0 -3.631420 -0.403469 1.800414
32 1 0 -2.231548 0.369477 3.261598
33 6 0 -2.745825 -0.700294 -0.419371
34 8 0 -0.399878 -0.084620 -0.803086
35 6 0 -3.823754 -0.795798 0.472733
36 1 0 -4.459688 -0.456354 2.499384
37 1 0 -2.902251 -1.020469 -1.441653
38 6 0 -0.522502 -0.441945 -2.176196
39 6 0 -5.177224 -1.289859 -0.013946
40 1 0 -1.289547 0.158530 -2.678964
41 1 0 0.450229 -0.239389 -2.624266
42 1 0 -0.766329 -1.504362 -2.293643
43 1 0 -5.599414 -1.959779 0.752134
44 8 0 -5.088181 -1.970170 -1.254894
45 6 0 -6.201507 -0.104824 -0.183306
46 1 0 -5.665488 -1.381741 -1.803394
47 8 0 -6.518958 0.547836 0.832572
48 8 0 -6.608493 0.041070 -1.375895
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1721699 0.0863206
0.0640593
Leave Link 202 at Thu Oct 20 16:22:20 2022, MaxMem= 27487764480 cpu:
0.2 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.1146373031 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3888
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.36D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 279
GePol: Fraction of low-weight points (<1% of avg) = 7.18%
GePol: Cavity surface area = 491.684 Ang**2
GePol: Cavity volume = 542.397 Ang**3
Leave Link 301 at Thu Oct 20 16:22:20 2022, MaxMem= 27487764480 cpu:
1.5 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 524 523 523 523 524 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:22:21 2022, MaxMem= 27487764480 cpu:
6.7 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:22:21 2022, MaxMem= 27487764480 cpu:
1.7 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999998 0.000269 -0.000014 -0.002041 Ang= 0.24 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84745290936
Leave Link 401 at Thu Oct 20 16:22:27 2022, MaxMem= 27487764480 cpu:
38.2 elap: 5.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45349632.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1132.
Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2900 1396.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132.
Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1308 874.
E= -1732.79342453722
DIIS: error= 4.53D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79342453722 IErMin= 1 ErrMin= 4.53D-04
ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-05 BMatP= 8.15D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=2.81D-05 MaxDP=1.11D-03 OVMax= 1.72D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.81D-05 CP: 1.00D+00
E= -1732.79357732239 Delta-E= -0.000152785170 Rises=F Damp=F
DIIS: error= 3.35D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79357732239 IErMin= 2 ErrMin= 3.35D-05
ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-07 BMatP= 8.15D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.777D-01 0.108D+01
Coeff: -0.777D-01 0.108D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.79D-06 MaxDP=1.30D-04 DE=-1.53D-04 OVMax= 3.02D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.69D-06 CP: 1.00D+00 1.09D+00
E= -1732.79357887003 Delta-E= -0.000001547635 Rises=F Damp=F
DIIS: error= 1.54D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79357887003 IErMin= 3 ErrMin= 1.54D-05
ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 8.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.373D-01 0.483D+00 0.554D+00
Coeff: -0.373D-01 0.483D+00 0.554D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.36D-06 MaxDP=8.59D-05 DE=-1.55D-06 OVMax= 1.92D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.19D-06 CP: 1.00D+00 1.10D+00 7.68D-01
E= -1732.79357905572 Delta-E= -0.000000185693 Rises=F Damp=F
DIIS: error= 7.23D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79357905572 IErMin= 4 ErrMin= 7.23D-06
ErrMax= 7.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 2.77D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.660D-02 0.744D-01 0.342D+00 0.590D+00
Coeff: -0.660D-02 0.744D-01 0.342D+00 0.590D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.49D-07 MaxDP=4.19D-05 DE=-1.86D-07 OVMax= 8.56D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 3.07D-07 CP: 1.00D+00 1.10D+00 8.73D-01 7.04D-01
E= -1732.79357912183 Delta-E= -0.000000066104 Rises=F Damp=F
DIIS: error= 1.95D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79357912183 IErMin= 5 ErrMin= 1.95D-06
ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 7.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.388D-03-0.214D-02 0.123D+00 0.287D+00 0.592D+00
Coeff: -0.388D-03-0.214D-02 0.123D+00 0.287D+00 0.592D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.62D-07 MaxDP=1.14D-05 DE=-6.61D-08 OVMax= 1.58D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.12D-07 CP: 1.00D+00 1.10D+00 8.84D-01 7.42D-01 6.65D-01
E= -1732.79357912490 Delta-E= -0.000000003071 Rises=F Damp=F
DIIS: error= 1.20D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79357912490 IErMin= 6 ErrMin= 1.20D-06
ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 4.24D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.867D-03-0.144D-01 0.206D-01 0.826D-01 0.370D+00 0.540D+00
Coeff: 0.867D-03-0.144D-01 0.206D-01 0.826D-01 0.370D+00 0.540D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.47D-08 MaxDP=5.86D-06 DE=-3.07D-09 OVMax= 1.03D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 3.82D-08 CP: 1.00D+00 1.10D+00 8.88D-01 7.48D-01 7.28D-01
CP: 5.82D-01
E= -1732.79357912573 Delta-E= -0.000000000832 Rises=F Damp=F
DIIS: error= 3.27D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79357912573 IErMin= 7 ErrMin= 3.27D-07
ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 1.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.514D-03-0.810D-02 0.450D-02 0.302D-01 0.177D+00 0.312D+00
Coeff-Com: 0.484D+00
Coeff: 0.514D-03-0.810D-02 0.450D-02 0.302D-01 0.177D+00 0.312D+00
Coeff: 0.484D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.84D-08 MaxDP=1.73D-06 DE=-8.32D-10 OVMax= 2.39D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.46D-08 CP: 1.00D+00 1.10D+00 8.88D-01 7.48D-01 7.37D-01
CP: 6.23D-01 7.48D-01
E= -1732.79357912581 Delta-E= -0.000000000081 Rises=F Damp=F
DIIS: error= 1.15D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79357912581 IErMin= 8 ErrMin= 1.15D-07
ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-12 BMatP= 7.65D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-03-0.142D-02-0.157D-02 0.489D-04 0.225D-01 0.623D-01
Coeff-Com: 0.252D+00 0.666D+00
Coeff: 0.101D-03-0.142D-02-0.157D-02 0.489D-04 0.225D-01 0.623D-01
Coeff: 0.252D+00 0.666D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.27D-09 MaxDP=5.16D-07 DE=-8.14D-11 OVMax= 9.93D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79357913 A.U. after 8 cycles
NFock= 8 Conv=0.63D-08 -V/T= 2.0079
KE= 1.719271249556D+03 PE=-9.669874542858D+03 EE= 3.424695076873D+03
Leave Link 502 at Thu Oct 20 16:23:41 2022, MaxMem= 27487764480 cpu:
590.6 elap: 74.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 280
Leave Link 701 at Thu Oct 20 16:23:49 2022, MaxMem= 27487764480 cpu:
49.3 elap: 7.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:23:49 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:24:17 2022, MaxMem= 27487764480 cpu:
216.0 elap: 27.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28942130D+01 8.42951817D-02-2.56478255D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000003503 0.000001743 -0.000003769
2 6 -0.001151363 0.001750319 0.001469998
3 6 0.001689260 -0.001764723 -0.003179217
4 6 -0.000001596 -0.000008882 -0.000005838
5 6 0.000004941 0.000005352 -0.000003019
6 6 0.000002965 -0.000005556 0.000009955
7 1 -0.000000268 0.000000810 0.000000475
8 1 -0.000006626 0.000005091 -0.000002305
9 1 -0.000000606 0.000005500 0.000002901
10 1 0.000001560 0.000001052 0.000000804
11 1 0.000000052 0.000000015 -0.000000734
12 7 -0.000607646 -0.001629407 0.003724026
13 1 -0.000006824 -0.000004346 0.000034987
14 6 -0.000111294 0.002235882 -0.003086781
15 7 0.000477723 -0.000335835 0.001747000
16 1 0.000016334 -0.000015171 0.000024081
17 6 -0.000788873 -0.001181619 -0.001213880
18 6 0.000454025 0.000948852 0.000453730
19 6 0.000009123 0.000008056 -0.000002458
20 6 0.000020678 0.000018758 0.000010471
21 1 -0.000008665 -0.000009963 0.000016593
22 16 -0.000016264 -0.000026909 -0.000011911
23 1 0.000001301 0.000007146 0.000007599
24 1 0.000000457 0.000004080 0.000003573
25 8 0.000015120 -0.000007649 0.000045813
26 1 0.000014504 0.000045092 -0.000011164
27 8 -0.000016355 -0.000029165 0.000013958
28 6 -0.000005315 -0.000011478 -0.000039425
29 6 0.000012889 0.000008412 -0.000020002
30 6 -0.000039405 -0.000008968 0.000040635
31 6 -0.000000197 0.000009891 0.000026279
32 1 -0.000000705 -0.000001505 0.000001900
33 6 0.000008573 0.000032511 -0.000016985
34 8 0.000052335 0.000016658 -0.000006014
35 6 -0.000015491 -0.000041307 0.000000062
36 1 -0.000002784 0.000005148 0.000020681
37 1 0.000001715 -0.000001570 0.000000808
38 6 -0.000016588 -0.000011276 -0.000023328
39 6 0.000048971 0.000056911 -0.000005584
40 1 0.000002555 -0.000009449 0.000010152
41 1 0.000001987 0.000001967 0.000009642
42 1 0.000004998 0.000013795 -0.000007158
43 1 -0.000000141 -0.000032854 0.000004105
44 8 -0.000032873 -0.000027980 -0.000041059
45 6 -0.000002726 0.000030674 0.000008522
46 1 -0.000000149 -0.000007565 0.000013741
47 8 -0.000012503 -0.000048889 -0.000027569
48 8 0.000006695 0.000008352 0.000005710
-------------------------------------------------------------------
Cartesian Forces: Max 0.003724026 RMS 0.000657735
Leave Link 716 at Thu Oct 20 16:24:17 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:24:23 2022, MaxMem= 27487764480 cpu:
34.5 elap: 5.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.428289 1.437769 -0.498457
2 6 0 3.155475 0.995516 -0.863085
3 6 0 2.537231 -0.021712 -0.130484
4 6 0 3.202443 -0.613345 0.948116
5 6 0 4.481083 -0.177462 1.300211
6 6 0 5.094360 0.850487 0.580028
7 1 0 4.903878 2.233270 -1.064276
8 1 0 2.623599 1.438073 -1.698292
9 1 0 2.717922 -1.410591 1.504021
10 1 0 4.995505 -0.639719 2.137277
11 1 0 6.088040 1.189970 0.856391
12 7 0 1.253968 -0.511328 -0.544461
13 1 0 1.219383 -1.496142 -0.776471
14 6 0 0.091550 0.068033 -0.082537
15 7 0 -1.050898 -0.648623 -0.336659
16 1 0 -0.983493 -1.571184 -0.744816
17 6 0 -2.333440 -0.203106 0.087885
18 6 0 -3.187227 0.626718 -0.711126
19 6 0 -2.908402 -0.574522 1.275249
20 6 0 -4.386237 0.876196 -0.109658
21 1 0 -2.899239 1.013709 -1.681093
22 16 0 -4.496900 0.092345 1.439743
23 1 0 -2.485933 -1.198563 2.049882
24 1 0 -5.214886 1.466462 -0.474387
25 8 0 0.068291 1.169996 0.480773
26 1 0 0.550250 2.729470 -0.353954
27 8 0 0.794795 3.680545 -0.365258
28 6 0 0.526479 4.272733 -1.562181
29 6 0 0.582205 5.664125 -1.654050
30 6 0 0.210340 3.532862 -2.721792
31 6 0 0.325903 6.316463 -2.862488
32 1 0 0.825462 6.225989 -0.756688
33 6 0 -0.050996 4.188274 -3.924923
34 8 0 0.190014 2.168369 -2.549520
35 6 0 0.004444 5.586991 -4.010676
36 1 0 0.388484 7.398429 -2.915782
37 1 0 -0.314899 3.634481 -4.816944
38 6 0 -0.109641 1.354095 -3.678827
39 6 0 -0.253065 6.281976 -5.338714
40 1 0 0.618779 1.503340 -4.484319
41 1 0 -0.056027 0.324364 -3.325588
42 1 0 -1.115595 1.557829 -4.064194
43 1 0 -0.866568 7.177375 -5.149771
44 8 0 -0.906024 5.436850 -6.271528
45 6 0 1.085092 6.789018 -5.997914
46 1 0 -0.218550 5.421065 -6.983916
47 8 0 1.753710 7.647471 -5.385848
48 8 0 1.325499 6.253945 -7.122693
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395922 0.000000
3 C 2.416939 1.397743 0.000000
4 C 2.793267 2.423033 1.398540 0.000000
5 C 2.418050 2.795169 2.418617 1.396024 0.000000
6 C 1.397026 2.421339 2.793648 2.420257 1.396944
7 H 1.085890 2.151610 3.399696 3.879152 3.403114
8 H 2.167143 1.084582 2.143934 3.398066 3.879591
9 H 3.879230 3.403526 2.152496 1.085998 2.161222
10 H 3.403643 3.880963 3.401144 2.151713 1.085813
11 H 2.156801 3.405048 3.879477 3.403972 2.156191
12 N 3.725240 2.447004 1.434525 2.456573 3.732098
13 H 4.356858 3.156631 2.080377 2.772375 4.085366
14 C 4.566888 3.295014 2.447797 3.347265 4.608716
15 N 5.865211 4.546855 3.648313 4.443287 5.788277
16 H 6.196925 4.871652 3.895351 4.615792 5.998849
17 C 6.982639 5.698177 4.878937 5.617322 6.921569
18 C 7.661534 6.355231 5.790252 6.717047 7.968385
19 C 7.811682 6.618768 5.651247 6.119718 7.400187
20 C 8.840950 7.580192 6.981481 7.805491 9.040315
21 H 7.434455 6.109748 5.747320 6.840363 8.048367
22 S 9.231781 8.042237 7.208163 7.747231 8.983120
23 H 7.826285 6.717503 5.600995 5.823573 7.081241
24 H 9.643247 8.392604 7.901154 8.786384 9.993172
25 O 4.476625 3.371513 2.808819 3.636155 4.686134
26 H 4.090055 3.170647 3.401034 4.461382 5.161198
27 O 4.272009 3.609712 4.098526 5.095019 5.589878
28 C 4.938891 4.259167 4.953296 6.110330 6.605787
29 C 5.830080 5.389179 6.202590 7.283100 7.619255
30 C 5.208044 4.308914 4.976374 6.293802 6.941345
31 C 6.798519 6.349533 7.247502 8.415310 8.761544
32 H 5.997840 5.726965 6.508153 7.438608 7.654971
33 C 6.274546 5.463516 6.230623 7.575415 8.179328
34 O 4.764830 3.607437 4.019654 5.389445 6.223875
35 C 7.008718 6.396715 7.275194 8.559263 9.026336
36 H 7.595587 7.270976 8.211790 9.329341 9.587392
37 H 6.780317 5.885629 6.592822 7.978198 8.657479
38 C 5.542072 4.326426 4.635678 6.020741 6.943431
39 C 8.295149 7.719848 8.639902 9.950388 10.402492
40 H 5.513961 4.450398 4.996211 6.377071 7.155647
41 H 5.416772 4.102207 4.129581 5.455407 6.498862
42 H 6.592688 5.367059 5.595727 6.962952 7.944236
43 H 9.089186 8.530410 9.413074 10.697496 11.148690
44 O 8.819064 8.091506 8.908666 10.276557 10.856918
45 C 8.369997 8.013589 9.106123 10.369450 10.645526
46 H 8.917450 8.272489 9.175384 10.537287 11.047932
47 O 8.342683 8.165098 9.330012 10.509948 10.647607
48 O 8.758045 8.377504 9.473287 10.761996 11.057397
6 7 8 9 10
6 C 0.000000
7 H 2.156874 0.000000
8 H 3.411841 2.496796 0.000000
9 H 3.407887 4.965106 4.287026 0.000000
10 H 2.157663 4.302604 4.965354 2.486491 0.000000
11 H 1.085830 2.485895 4.311648 4.305814 2.486376
12 N 4.227011 4.596180 2.647146 2.673595 4.605138
13 H 4.728870 5.250415 3.381005 2.730125 4.845873
14 C 5.106793 5.367548 3.301355 3.406072 5.429296
15 N 6.391544 6.655381 4.439625 4.262945 6.532949
16 H 6.675327 7.016913 4.793314 4.333997 6.702425
17 C 7.518276 7.722835 5.518708 5.383282 7.622603
18 C 8.384618 8.256616 5.949663 6.627841 8.756389
19 C 8.158319 8.624894 6.595113 5.692703 7.951043
20 C 9.505685 9.437118 7.209527 7.635603 9.765439
21 H 8.308846 7.921896 5.539144 6.897439 8.924166
22 S 9.659511 9.961341 7.896820 7.369980 9.546110
23 H 7.988737 8.722659 6.863525 5.236700 7.502790
24 H 10.381318 10.164908 7.933511 8.667235 10.747505
25 O 5.037192 5.186582 3.368945 3.837578 5.504226
26 H 5.005180 4.439015 2.788141 5.029013 6.108842
27 O 5.233455 4.412233 3.185936 5.754328 6.524824
28 C 6.096422 4.854786 3.528702 6.819397 7.601997
29 C 6.965756 5.549366 4.693481 8.036560 8.578451
30 C 6.476944 5.144473 3.355520 6.970164 7.994922
31 C 8.029071 6.392487 5.516652 9.192144 9.756603
32 H 6.993305 5.715758 5.200390 8.185936 8.538280
33 C 7.609867 6.046165 4.435645 8.275724 9.248078
34 O 5.965190 4.942740 2.679600 5.969126 7.276274
35 C 8.331643 6.628210 5.424077 9.313484 10.073724
36 H 8.788714 7.106035 6.481039 10.127180 10.553192
37 H 8.132528 6.578871 4.815077 8.637439 9.738088
38 C 6.743374 5.722255 3.376414 6.519241 7.991550
39 C 9.650261 7.826679 6.707553 10.715660 11.460706
40 H 6.790041 5.530965 3.433003 6.982665 8.221555
41 H 6.485146 5.775648 3.326985 5.833522 7.502687
42 H 7.786698 6.759422 4.426444 7.383250 8.979587
43 H 10.411185 8.627485 7.552057 11.440047 12.189008
44 O 10.197213 8.434060 7.025877 10.976319 11.935691
45 C 9.726751 7.725202 7.034654 11.232931 11.690115
46 H 10.311664 8.452422 7.202767 11.284478 12.129122
47 O 9.641090 7.610067 7.274023 11.421404 11.652646
48 O 10.135757 8.104014 7.368976 11.623431 12.113570
11 12 13 14 15
11 H 0.000000
12 N 5.312726 0.000000
13 H 5.795280 1.012365 0.000000
14 C 6.172376 1.378496 2.049438 0.000000
15 N 7.467813 2.318283 2.462904 1.372356 0.000000
16 H 7.758506 2.483882 2.204381 2.069145 1.011066
17 C 8.570449 3.655730 3.878351 2.446045 1.422546
18 C 9.423637 4.587716 4.891729 3.384912 2.516072
19 C 9.177409 4.543199 4.700802 3.355021 2.460500
20 C 10.523412 5.824620 6.123365 4.550213 3.674383
21 H 9.340293 4.568019 4.907213 3.520582 2.826166
22 S 10.657675 6.113426 6.333308 4.834439 3.947096
23 H 8.980119 4.603235 4.669710 3.576995 2.838545
24 H 11.384355 6.764809 7.089999 5.501582 4.672403
25 O 6.031489 2.298649 3.164485 1.237813 2.286515
26 H 5.873850 3.321789 4.299076 2.714280 3.738380
27 O 5.976106 4.220753 5.210323 3.691169 4.706283
28 C 6.803226 4.944920 5.863222 4.478617 5.311286
29 C 7.525596 6.310204 7.241931 5.833236 6.652318
30 C 7.269106 4.710139 5.485738 4.357157 4.976384
31 C 8.562314 7.270027 8.135514 6.842947 7.535769
32 H 7.460445 6.754265 7.732197 6.238070 7.138448
33 C 8.338977 5.934367 6.621117 5.635657 6.104999
34 O 6.880712 3.511842 4.199041 3.241467 3.791050
35 C 8.946076 7.124988 7.880795 6.774714 7.314030
36 H 9.233590 8.302800 9.185883 7.864486 8.571974
37 H 8.897190 6.156557 6.708408 5.941326 6.241765
38 C 7.681562 3.894032 4.279465 3.824622 4.008357
39 C 10.223378 8.450148 9.136810 8.146118 8.584305
40 H 7.650765 4.470440 4.806845 4.659803 4.962041
41 H 7.482498 3.185771 3.382145 3.256511 3.296994
42 H 8.731542 4.720673 5.058456 4.419307 4.332104
43 H 10.967661 9.209871 9.935132 8.782801 9.189465
44 O 10.851735 8.534968 9.098318 8.253663 8.501567
45 C 10.166628 9.113930 9.794150 9.008354 9.588053
46 H 10.915385 8.878523 9.404667 8.739573 9.039908
47 O 9.972527 9.500252 10.253659 9.398711 10.108675
48 O 10.582600 9.436481 10.017467 9.452615 9.967094
16 17 18 19 20
16 H 0.000000
17 C 2.094609 0.000000
18 C 3.112611 1.433867 0.000000
19 C 2.962983 1.370534 2.338034 0.000000
20 C 4.239311 2.327636 1.364415 2.491294 0.000000
21 H 3.350875 2.220371 1.083298 3.355967 2.167829
22 S 4.459109 2.568145 2.574303 1.730635 1.739917
23 H 3.194762 2.205362 3.383286 1.080723 3.546744
24 H 5.215852 3.377326 2.207401 3.542133 1.080786
25 O 3.181569 2.794295 3.509155 3.540513 4.503083
26 H 4.582659 4.136531 4.303239 5.053013 5.278562
27 O 5.557610 5.007388 5.030107 5.874566 5.896847
28 C 6.090933 5.561923 5.273455 6.583714 6.146631
29 C 7.458405 6.779360 6.361854 7.725661 7.070702
30 C 5.602228 5.321894 4.902235 6.524836 5.916894
31 C 8.271278 7.634238 7.024503 8.664137 7.705768
32 H 8.004271 7.212851 6.888801 8.019817 7.496716
33 C 6.644847 6.371530 5.731415 7.608599 6.657359
34 O 4.314897 4.352886 4.142721 5.634934 5.344597
35 C 7.929775 7.469212 6.758558 8.624959 7.529118
36 H 9.330025 8.614767 7.968832 9.591775 8.556391
37 H 6.642906 6.546673 5.844198 7.845812 6.807531
38 C 4.234300 4.643088 4.336803 6.007952 5.590763
39 C 9.127407 8.708170 7.874378 9.889737 8.581877
40 H 5.099398 5.703736 5.430574 7.066197 6.676912
41 H 3.333719 4.137225 4.090384 5.487416 5.421941
42 H 4.563600 4.671594 4.049900 6.022518 5.176879
43 H 9.795641 9.168220 8.246098 10.273358 8.803163
44 O 8.925418 8.619092 7.698008 9.853930 8.419031
45 C 10.087966 9.879934 9.174790 11.093629 9.978400
46 H 9.402289 9.279785 8.434850 10.554438 9.234764
47 O 10.677784 10.406637 9.775319 11.563160 10.554018
48 O 10.355743 10.347646 9.650833 11.622362 10.522680
21 22 23 24 25
21 H 0.000000
22 S 3.625058 0.000000
23 H 4.357194 2.466313 0.000000
24 H 2.650159 2.463248 4.573999 0.000000
25 O 3.674823 4.787685 3.820502 5.377005 0.000000
26 H 4.074814 5.970385 5.516002 5.903091 1.833307
27 O 4.742291 6.643436 6.356239 6.405492 2.747078
28 C 4.729791 7.191768 7.215033 6.482416 3.743070
29 C 5.809265 8.149454 8.380279 7.253843 5.001877
30 C 4.135053 7.163354 7.240521 6.225264 3.982429
31 C 6.317946 8.972640 9.408157 7.741181 6.142466
32 H 6.472695 8.412695 8.600357 7.695362 5.260008
33 C 4.819245 8.082223 8.405071 6.780871 5.341759
34 O 3.410409 6.495480 6.296937 5.831963 3.192842
35 C 5.896884 8.953229 9.432714 7.531634 6.299765
36 H 7.286853 9.808998 10.335781 8.517417 7.101584
37 H 4.835372 8.317571 8.673235 6.896954 5.855453
38 C 3.447993 6.858557 6.706782 6.028647 4.167472
39 C 6.937945 10.112821 10.748745 8.454024 7.752551
40 H 4.524850 7.953338 7.722390 7.079023 5.006626
41 H 3.356101 6.517942 6.092571 6.003962 3.901145
42 H 3.025991 6.623759 6.845249 5.449701 4.712613
43 H 7.358958 10.334344 11.163050 8.566307 8.286471
44 O 6.679010 10.045985 10.759678 8.242397 8.046671
45 C 8.237963 11.459616 11.887837 9.926161 8.636011
46 H 7.398028 10.847007 11.426723 9.109128 8.595083
47 O 8.909655 11.947332 12.309223 10.530368 8.900313
48 O 8.655606 12.049106 12.417851 10.483158 9.232541
26 27 28 29 30
26 H 0.000000
27 O 0.982077 0.000000
28 C 1.960112 1.362095 0.000000
29 C 3.209902 2.375030 1.395535 0.000000
30 C 2.523418 2.432417 1.411401 2.412601 0.000000
31 C 4.382876 3.661158 2.430610 1.396982 2.789550
32 H 3.530380 2.575547 2.133874 1.086335 3.390124
33 C 3.904027 3.693827 2.433754 2.781356 1.394770
34 O 2.294583 2.724598 2.348700 3.629875 1.375475
35 C 4.672788 4.189065 2.827530 2.427642 2.433734
36 H 5.328068 4.526911 3.408996 2.153441 3.874529
37 H 4.635278 4.588142 3.421807 3.863696 2.162374
38 C 3.658127 4.148507 3.661050 4.811937 2.401110
39 C 6.173609 5.709704 4.348212 3.828337 3.823697
40 H 4.309061 4.662389 4.027027 5.032286 2.718875
41 H 3.870750 4.555370 4.363316 5.631556 3.275664
42 H 4.232453 4.673076 4.040690 5.054996 2.731464
43 H 6.692616 6.154634 4.821652 4.075406 4.509689
44 O 6.668457 6.392293 5.058180 4.856705 4.179960
45 C 6.972824 6.440006 5.130250 4.515244 4.701140
46 H 7.196675 6.918302 5.591864 5.395160 4.681341
47 O 7.138278 6.470111 5.245511 4.385476 5.138988
48 O 7.670643 7.250308 5.956755 5.550354 5.292996
31 32 33 34 35
31 C 0.000000
32 H 2.166134 0.000000
33 C 2.408321 3.867579 0.000000
34 O 4.162103 4.481330 2.455572 0.000000
35 C 1.397785 3.416259 1.402439 3.722417 0.000000
36 H 1.085083 2.495446 3.393612 5.246624 2.151183
37 H 3.379874 4.949950 1.082605 2.746932 2.136432
38 C 5.047892 5.757488 2.845448 1.424138 4.247417
39 C 2.543244 4.707581 2.534409 4.989758 1.520855
40 H 5.087462 6.020080 2.823189 2.090348 4.156676
41 H 6.022091 6.496571 3.910118 2.015731 5.307376
42 H 5.115331 6.041441 2.841128 2.090840 4.182284
43 H 2.719342 4.802841 3.331687 5.741761 2.141383
44 O 3.730003 5.833888 2.792234 5.073225 2.441914
45 C 3.260455 5.277770 3.514521 5.834636 2.561597
46 H 4.252568 6.365235 3.302315 5.514601 2.986203
47 O 3.190229 4.930657 4.166211 6.364783 3.032591
48 O 4.376351 6.385674 4.048144 6.236600 3.445963
36 37 38 39 40
36 H 0.000000
37 H 4.275098 0.000000
38 C 6.112638 2.556874 0.000000
39 C 2.743839 2.699129 5.201905 0.000000
40 H 6.104541 2.350353 1.096215 4.932086 0.000000
41 H 7.099853 3.639785 1.089953 6.291633 1.785498
42 H 6.139520 2.349518 1.096339 4.968494 1.785365
43 H 2.571911 3.601001 6.053694 1.101737 5.902860
44 O 4.096898 2.390351 4.901552 1.418005 4.581664
45 C 3.218102 3.647707 6.028594 1.575531 5.517863
46 H 4.563789 2.810148 5.241728 1.857161 4.722041
47 O 2.833212 4.550481 6.781783 2.427744 6.312779
48 O 4.459365 3.856031 6.158602 2.382274 5.479847
41 42 43 44 45
41 H 0.000000
42 H 1.785961 0.000000
43 H 7.137813 5.728856 0.000000
44 O 5.961423 4.468003 2.071068 0.000000
45 C 7.087681 5.995635 2.163133 2.422348 0.000000
46 H 6.275837 4.924841 2.620809 0.990135 2.131426
47 O 7.819700 6.860279 2.672561 3.570079 1.248445
48 O 7.175413 6.112845 3.090356 2.524248 1.268553
46 47 48
46 H 0.000000
47 O 3.376465 0.000000
48 O 1.759840 2.267578 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.88D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.820070 4.433264 0.098777
2 6 0 1.100368 3.176661 -0.440647
3 6 0 2.427741 2.763966 -0.587103
4 6 0 3.472621 3.617724 -0.219355
5 6 0 3.187567 4.879140 0.306438
6 6 0 1.861590 5.287407 0.469395
7 1 0 -0.211930 4.749114 0.218666
8 1 0 0.305236 2.500609 -0.735670
9 1 0 4.500664 3.291984 -0.347470
10 1 0 4.001007 5.540228 0.589751
11 1 0 1.641365 6.267973 0.880511
12 7 0 2.710808 1.495659 -1.194667
13 1 0 3.272402 1.533198 -2.036146
14 6 0 2.790109 0.347904 -0.435313
15 7 0 3.321949 -0.737908 -1.084558
16 1 0 3.703725 -0.628463 -2.014355
17 6 0 3.492289 -1.995180 -0.441217
18 6 0 2.493530 -3.023989 -0.437893
19 6 0 4.651370 -2.373803 0.184513
20 6 0 2.910954 -4.156300 0.198705
21 1 0 1.515601 -2.902536 -0.887825
22 16 0 4.536409 -3.988618 0.796276
23 1 0 5.554665 -1.794747 0.313801
24 1 0 2.373074 -5.080668 0.354684
25 8 0 2.375760 0.283271 0.729298
26 1 0 0.609818 0.492907 1.174850
27 8 0 -0.124771 0.635133 1.810951
28 6 0 -1.313655 0.157901 1.348232
29 6 0 -2.390161 0.058434 2.230705
30 6 0 -1.506853 -0.225072 0.003592
31 6 0 -3.632203 -0.414577 1.800412
32 1 0 -2.232709 0.354526 3.263982
33 6 0 -2.746737 -0.702693 -0.420612
34 8 0 -0.401489 -0.083247 -0.802627
35 6 0 -3.824383 -0.802419 0.471334
36 1 0 -4.460227 -0.470635 2.499439
37 1 0 -2.903100 -1.019306 -1.444008
38 6 0 -0.523207 -0.438479 -2.176368
39 6 0 -5.177411 -1.296160 -0.017067
40 1 0 -1.289915 0.162758 -2.678722
41 1 0 0.449809 -0.235120 -2.623450
42 1 0 -0.766904 -1.500724 -2.295557
43 1 0 -5.598625 -1.969392 0.746583
44 8 0 -5.087746 -1.971890 -1.260484
45 6 0 -6.202955 -0.111527 -0.182001
46 1 0 -5.665995 -1.382310 -1.806735
47 8 0 -6.520277 0.537623 0.836099
48 8 0 -6.610686 0.037989 -1.373902
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1723081 0.0862239
0.0640307
Leave Link 202 at Thu Oct 20 16:24:23 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.8841155927 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3899
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.10D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 285
GePol: Fraction of low-weight points (<1% of avg) = 7.31%
GePol: Cavity surface area = 491.858 Ang**2
GePol: Cavity volume = 542.386 Ang**3
Leave Link 301 at Thu Oct 20 16:24:23 2022, MaxMem= 27487764480 cpu:
2.4 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 524 523 523 523 524 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:24:25 2022, MaxMem= 27487764480 cpu:
7.6 elap: 1.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:24:25 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999999 -0.000387 -0.000074 -0.000969 Ang= -0.12 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84746582034
Leave Link 401 at Thu Oct 20 16:24:28 2022, MaxMem= 27487764480 cpu:
28.2 elap: 3.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45606603.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1261.
Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3062 996.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261.
Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2352 1378.
E= -1732.79352030247
DIIS: error= 2.33D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79352030247 IErMin= 1 ErrMin= 2.33D-04
ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 3.17D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=1.79D-05 MaxDP=7.88D-04 OVMax= 1.45D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.79D-05 CP: 1.00D+00
E= -1732.79357965333 Delta-E= -0.000059350867 Rises=F Damp=F
DIIS: error= 2.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79357965333 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 3.17D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.661D-01 0.107D+01
Coeff: -0.661D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.20D-06 MaxDP=2.08D-04 DE=-5.94D-05 OVMax= 4.20D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.85D-06 CP: 1.00D+00 1.08D+00
E= -1732.79357964581 Delta-E= 0.000000007527 Rises=F Damp=F
DIIS: error= 4.61D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79357965333 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 5.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.518D-01 0.683D+00 0.369D+00
Coeff: -0.518D-01 0.683D+00 0.369D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.85D-06 MaxDP=1.63D-04 DE= 7.53D-09 OVMax= 3.37D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 9.85D-07 CP: 1.00D+00 1.09D+00 4.56D-01
E= -1732.79358047540 Delta-E= -0.000000829597 Rises=F Damp=F
DIIS: error= 8.59D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358047540 IErMin= 4 ErrMin= 8.59D-06
ErrMax= 8.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 5.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.119D-01 0.146D+00 0.160D+00 0.705D+00
Coeff: -0.119D-01 0.146D+00 0.160D+00 0.705D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.74D-07 MaxDP=3.27D-05 DE=-8.30D-07 OVMax= 6.27D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 3.15D-07 CP: 1.00D+00 1.10D+00 5.08D-01 8.81D-01
E= -1732.79358049166 Delta-E= -0.000000016259 Rises=F Damp=F
DIIS: error= 2.40D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358049166 IErMin= 5 ErrMin= 2.40D-06
ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 2.62D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.265D-02 0.267D-01 0.631D-01 0.417D+00 0.496D+00
Coeff: -0.265D-02 0.267D-01 0.631D-01 0.417D+00 0.496D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=1.13D-05 DE=-1.63D-08 OVMax= 2.07D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.02D-07 CP: 1.00D+00 1.10D+00 5.20D-01 9.28D-01 6.15D-01
E= -1732.79358049663 Delta-E= -0.000000004966 Rises=F Damp=F
DIIS: error= 7.80D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358049663 IErMin= 6 ErrMin= 7.80D-07
ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 6.16D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.613D-03-0.117D-01 0.503D-02 0.918D-01 0.241D+00 0.673D+00
Coeff: 0.613D-03-0.117D-01 0.503D-02 0.918D-01 0.241D+00 0.673D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.07D-08 MaxDP=3.46D-06 DE=-4.97D-09 OVMax= 8.90D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 2.80D-08 CP: 1.00D+00 1.10D+00 5.21D-01 9.41D-01 6.71D-01
CP: 6.48D-01
E= -1732.79358049699 Delta-E= -0.000000000363 Rises=F Damp=F
DIIS: error= 3.43D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358049699 IErMin= 7 ErrMin= 3.43D-07
ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-11 BMatP= 4.13D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.538D-03-0.883D-02-0.148D-02 0.253D-01 0.107D+00 0.395D+00
Coeff-Com: 0.483D+00
Coeff: 0.538D-03-0.883D-02-0.148D-02 0.253D-01 0.107D+00 0.395D+00
Coeff: 0.483D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.61D-08 MaxDP=1.27D-06 DE=-3.63D-10 OVMax= 2.81D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.11D-08 CP: 1.00D+00 1.10D+00 5.22D-01 9.43D-01 6.71D-01
CP: 7.00D-01 6.38D-01
E= -1732.79358049706 Delta-E= -0.000000000068 Rises=F Damp=F
DIIS: error= 5.80D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358049706 IErMin= 8 ErrMin= 5.80D-08
ErrMax= 5.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 6.53D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.160D-03-0.242D-02-0.115D-02 0.119D-02 0.206D-01 0.101D+00
Coeff-Com: 0.215D+00 0.665D+00
Coeff: 0.160D-03-0.242D-02-0.115D-02 0.119D-02 0.206D-01 0.101D+00
Coeff: 0.215D+00 0.665D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.40D-09 MaxDP=2.66D-07 DE=-6.82D-11 OVMax= 4.95D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358050 A.U. after 8 cycles
NFock= 8 Conv=0.44D-08 -V/T= 2.0079
KE= 1.719271361780D+03 PE=-9.669410825449D+03 EE= 3.424461767580D+03
Leave Link 502 at Thu Oct 20 16:25:42 2022, MaxMem= 27487764480 cpu:
581.4 elap: 73.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 280
Leave Link 701 at Thu Oct 20 16:25:47 2022, MaxMem= 27487764480 cpu:
32.0 elap: 4.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:25:47 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:26:15 2022, MaxMem= 27487764480 cpu:
215.9 elap: 27.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28973151D+01 1.02241916D-01-2.56665915D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000003987 0.000003923 -0.000000208
2 6 -0.001149895 0.001762091 0.001478985
3 6 0.001690858 -0.001767392 -0.003177888
4 6 0.000000360 -0.000003416 -0.000010583
5 6 0.000004060 0.000004523 0.000000486
6 6 0.000001271 -0.000001553 0.000006427
7 1 0.000001547 0.000000458 -0.000001411
8 1 -0.000006573 -0.000000492 -0.000000720
9 1 -0.000000279 0.000001941 0.000001067
10 1 0.000000899 0.000001029 0.000001196
11 1 0.000000132 0.000000096 -0.000001855
12 7 -0.000602255 -0.001656946 0.003706543
13 1 -0.000002029 0.000009129 0.000021310
14 6 -0.000097081 0.002214301 -0.003031640
15 7 0.000489713 -0.000320874 0.001755224
16 1 0.000021210 -0.000015070 0.000029265
17 6 -0.000810404 -0.001162836 -0.001221919
18 6 0.000465799 0.000952060 0.000471647
19 6 -0.000005622 -0.000022833 -0.000019451
20 6 0.000008422 0.000000052 -0.000011347
21 1 0.000003673 -0.000002113 0.000000711
22 16 0.000001615 0.000007809 0.000012293
23 1 -0.000001578 0.000001516 0.000004792
24 1 -0.000001441 -0.000000033 0.000003691
25 8 -0.000012473 0.000009705 0.000026648
26 1 0.000019325 0.000016467 -0.000012201
27 8 -0.000017927 -0.000016408 0.000012225
28 6 0.000019964 -0.000003889 -0.000022712
29 6 0.000002868 0.000010184 -0.000004516
30 6 -0.000031664 -0.000006435 0.000017023
31 6 -0.000004450 -0.000008020 -0.000001594
32 1 0.000002208 -0.000000765 -0.000001583
33 6 0.000008947 0.000017970 -0.000008537
34 8 0.000025306 0.000016707 -0.000003630
35 6 -0.000012519 -0.000019919 -0.000006097
36 1 -0.000007075 -0.000003166 0.000011597
37 1 0.000000966 -0.000004521 0.000000873
38 6 -0.000019809 -0.000019453 -0.000017303
39 6 0.000068050 0.000041992 0.000012956
40 1 0.000002812 -0.000000610 0.000002104
41 1 0.000000962 0.000002080 0.000005835
42 1 0.000002533 0.000006404 0.000002764
43 1 -0.000002840 -0.000001325 -0.000002406
44 8 -0.000021223 -0.000019865 -0.000039809
45 6 -0.000022280 -0.000034276 -0.000004879
46 1 0.000003959 -0.000008432 0.000011369
47 8 0.000007563 0.000010982 -0.000007893
48 8 -0.000021617 0.000009221 0.000013153
-------------------------------------------------------------------
Cartesian Forces: Max 0.003706543 RMS 0.000655859
Leave Link 716 at Thu Oct 20 16:26:15 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:26:16 2022, MaxMem= 27487764480 cpu:
4.6 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.406713 1.458603 -0.524710
2 6 0 3.135271 1.005924 -0.881302
3 6 0 2.526466 -0.010303 -0.139448
4 6 0 3.199648 -0.590357 0.940500
5 6 0 4.476822 -0.143967 1.284641
6 6 0 5.080741 0.882904 0.555069
7 1 0 4.875027 2.253216 -1.097804
8 1 0 2.597258 1.439414 -1.717349
9 1 0 2.722416 -1.386888 1.503670
10 1 0 4.997430 -0.597275 2.122774
11 1 0 6.073354 1.230485 0.825139
12 7 0 1.245003 -0.511275 -0.545295
13 1 0 1.216639 -1.497537 -0.771905
14 6 0 0.080084 0.062989 -0.083523
15 7 0 -1.058868 -0.661140 -0.333380
16 1 0 -0.986189 -1.587600 -0.731719
17 6 0 -2.341583 -0.226194 0.101758
18 6 0 -3.206208 0.601064 -0.688104
19 6 0 -2.906648 -0.607395 1.290805
20 6 0 -4.403119 0.839448 -0.077991
21 1 0 -2.927148 0.994397 -1.658115
22 16 0 -4.499068 0.046862 1.467880
23 1 0 -2.475033 -1.231967 2.059959
24 1 0 -5.238102 1.425501 -0.434975
25 8 0 0.050808 1.167068 0.475259
26 1 0 0.535066 2.726728 -0.353818
27 8 0 0.779516 3.677951 -0.361890
28 6 0 0.523892 4.271864 -1.560599
29 6 0 0.590774 5.662838 -1.651880
30 6 0 0.208734 3.534717 -2.722263
31 6 0 0.346709 6.317384 -2.861653
32 1 0 0.832912 6.222640 -0.752923
33 6 0 -0.040070 4.192355 -3.926823
34 8 0 0.176973 2.170307 -2.550557
35 6 0 0.026738 5.590625 -4.011954
36 1 0 0.417892 7.398851 -2.914302
37 1 0 -0.302776 3.640771 -4.820561
38 6 0 -0.129370 1.358972 -3.680181
39 6 0 -0.216673 6.287781 -5.341443
40 1 0 0.602452 1.499479 -4.484172
41 1 0 -0.088161 0.328835 -3.326434
42 1 0 -1.132107 1.573965 -4.067759
43 1 0 -0.822770 7.188978 -5.156123
44 8 0 -0.871954 5.448865 -6.278062
45 6 0 1.130241 6.782194 -5.992739
46 1 0 -0.180702 5.427085 -6.986619
47 8 0 1.803957 7.633428 -5.376183
48 8 0 1.371462 6.245712 -7.116693
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395937 0.000000
3 C 2.416908 1.397751 0.000000
4 C 2.793221 2.423060 1.398544 0.000000
5 C 2.418036 2.795231 2.418633 1.396019 0.000000
6 C 1.397021 2.421394 2.793653 2.420241 1.396946
7 H 1.085893 2.151595 3.399663 3.879109 3.403101
8 H 2.167228 1.084595 2.143936 3.398089 3.879664
9 H 3.879175 3.403540 2.152491 1.085989 2.161195
10 H 3.403638 3.881025 3.401154 2.151706 1.085812
11 H 2.156809 3.405099 3.879485 3.403963 2.156195
12 N 3.725218 2.447019 1.434513 2.456517 3.732054
13 H 4.356195 3.156015 2.080267 2.772657 4.085379
14 C 4.567505 3.295412 2.448118 3.347710 4.609339
15 N 5.865363 4.546440 3.649084 4.445530 5.790451
16 H 6.197224 4.871875 3.895817 4.616496 5.999522
17 C 6.983588 5.699162 4.878799 5.616168 6.920738
18 C 7.662809 6.357326 5.791230 6.716162 7.967167
19 C 7.813430 6.620092 5.649855 6.116359 7.398001
20 C 8.842852 7.582898 6.981761 7.802802 9.037544
21 H 7.435429 6.111995 5.749580 6.841189 8.048257
22 S 9.234520 8.044973 7.207281 7.743023 8.979788
23 H 7.828033 6.718235 5.598646 5.819524 7.079064
24 H 9.645289 8.395750 7.901733 8.783578 9.989997
25 O 4.478710 3.373446 2.809440 3.635958 4.686525
26 H 4.077621 3.162352 3.391603 4.447281 5.144208
27 O 4.255417 3.599875 4.087118 5.076585 5.566704
28 C 4.905487 4.236404 4.936287 6.087394 6.574239
29 C 5.788566 5.362379 6.182142 7.254592 7.579149
30 C 5.173249 4.283520 4.960844 6.275160 6.914084
31 C 6.749273 6.317395 7.225051 8.385256 8.717720
32 H 5.959881 5.703636 6.487993 7.408512 7.613372
33 C 6.230702 5.432434 6.212379 7.553869 8.146493
34 O 4.743551 3.590784 4.011063 5.380084 6.209131
35 C 6.958352 6.362661 7.253643 8.532216 8.985695
36 H 7.543699 7.237870 8.187885 9.296511 9.539399
37 H 6.737616 5.854942 6.576303 7.959852 8.627994
38 C 5.526569 4.314655 4.633052 6.019380 6.937239
39 C 8.239999 7.682865 8.616927 9.921837 10.358633
40 H 5.491030 4.431641 4.985770 6.367096 7.140789
41 H 5.415711 4.102150 4.136202 5.464552 6.505738
42 H 6.576095 5.355996 5.597025 6.966423 7.941005
43 H 9.035191 8.495314 9.392234 10.670835 11.105909
44 O 8.768556 8.057456 8.890127 10.254647 10.820520
45 C 8.305133 7.969457 9.074607 10.329897 10.589220
46 H 8.862815 8.235122 9.153016 10.510737 11.006493
47 O 8.272822 8.117892 9.293656 10.463225 10.582942
48 O 8.693872 8.333458 9.442125 10.723454 11.002440
6 7 8 9 10
6 C 0.000000
7 H 2.156864 0.000000
8 H 3.411931 2.496866 0.000000
9 H 3.407858 4.965053 4.287028 0.000000
10 H 2.157677 4.302604 4.965427 2.486457 0.000000
11 H 1.085832 2.485895 4.311744 4.305790 2.486398
12 N 4.226987 4.596167 2.647167 2.673519 4.605072
13 H 4.728493 5.249586 3.380186 2.730906 4.846031
14 C 5.107507 5.368178 3.301530 3.406353 5.429916
15 N 6.392825 6.654992 4.437900 4.266095 6.535711
16 H 6.675840 7.017103 4.793263 4.334858 6.703176
17 C 7.518409 7.724369 5.520467 5.381138 7.621241
18 C 8.384416 8.258561 5.953352 6.626040 8.754241
19 C 8.158472 8.628036 6.597833 5.686763 7.947749
20 C 9.505064 9.440485 7.214758 7.630954 9.761037
21 H 8.308844 7.922910 5.542618 6.898186 8.923423
22 S 9.659447 9.966163 7.902072 7.362523 9.540821
23 H 7.989186 8.725901 6.865309 5.229429 7.499632
24 H 10.380420 10.168571 7.939619 8.662431 10.742431
25 O 5.038586 5.189156 3.371367 3.836379 5.504206
26 H 4.988879 4.428656 2.787298 5.015635 6.090583
27 O 5.210915 4.398255 3.186299 5.736529 6.499377
28 C 6.060196 4.818869 3.513715 6.800348 7.568904
29 C 6.919407 5.503394 4.676278 8.012492 8.535552
30 C 6.442783 5.104449 3.332445 6.956960 7.967392
31 C 7.976128 6.335163 5.492631 9.168197 9.710109
32 H 6.947494 5.675735 5.188669 8.158881 8.492590
33 C 7.567200 5.993479 4.406355 8.261328 9.214911
34 O 5.945524 4.918239 2.661996 5.964031 7.261979
35 C 8.280295 6.567837 5.394937 9.293787 10.031589
36 H 8.731337 7.045799 6.457338 10.100421 10.501539
37 H 8.092310 6.526398 4.783941 8.626994 9.708919
38 C 6.731214 5.701959 3.360608 6.522633 7.986568
39 C 9.593964 7.759614 6.675248 10.695530 11.415139
40 H 6.769726 5.503681 3.411477 6.977078 8.207554
41 H 6.487728 5.770899 3.321750 5.845764 7.510978
42 H 7.774804 6.735553 4.410295 7.393566 8.978207
43 H 10.355468 8.561344 7.521918 11.422201 12.144250
44 O 10.147623 8.371084 6.993657 10.963684 11.898719
45 C 9.658254 7.648233 6.998314 11.201119 11.630704
46 H 10.257164 8.385224 7.168249 11.266913 12.086645
47 O 9.564864 7.528790 7.237555 11.381654 11.583484
48 O 10.068485 8.027579 7.331848 11.592770 12.055782
11 12 13 14 15
11 H 0.000000
12 N 5.312700 0.000000
13 H 5.794854 1.012358 0.000000
14 C 6.173168 1.378423 2.049602 0.000000
15 N 7.469203 2.318446 2.463695 1.372590 0.000000
16 H 7.759030 2.484240 2.205034 2.069188 1.011081
17 C 8.570668 3.655619 3.878213 2.445900 1.422631
18 C 9.423182 4.590314 4.896195 3.384488 2.515961
19 C 9.177967 4.540563 4.695595 3.355407 2.460722
20 C 10.522596 5.826157 6.125740 4.549948 3.674370
21 H 9.339771 4.572993 4.915900 3.519986 2.825985
22 S 10.657870 6.112180 6.330175 4.834847 3.947250
23 H 8.981279 4.598414 4.660303 3.577716 2.838915
24 H 11.383099 6.767121 7.093754 5.501187 4.672300
25 O 6.033034 2.298797 3.164601 1.237774 2.286399
26 H 5.856732 3.320443 4.299274 2.715801 3.744155
27 O 5.951794 4.218996 5.210073 3.692511 4.712555
28 C 6.763007 4.942597 5.864122 4.482561 5.324070
29 C 7.472621 6.306522 7.241341 5.837709 6.667267
30 C 7.230996 4.709893 5.490295 4.362613 4.991872
31 C 8.500790 7.266569 8.136142 6.848835 7.554310
32 H 7.407707 6.749706 7.729730 6.241485 7.151312
33 C 8.290221 5.933825 6.626288 5.642433 6.124312
34 O 6.859001 3.514633 4.206850 3.245987 3.802666
35 C 8.886499 7.122856 7.883896 6.781606 7.334508
36 H 9.166047 8.298578 9.185509 7.870342 8.591008
37 H 8.850900 6.157354 6.715835 5.948666 6.262021
38 C 7.667347 3.900544 4.292954 3.828759 4.018196
39 C 10.157137 8.447881 9.140363 8.153639 8.606828
40 H 7.628362 4.468866 4.810432 4.658550 4.965615
41 H 7.484170 3.196537 3.400552 3.258136 3.298590
42 H 8.716484 4.733565 5.080687 4.430191 4.352774
43 H 10.901178 9.210284 9.941635 8.793528 9.216233
44 O 10.792938 8.536358 9.106728 8.263555 8.526801
45 C 10.086590 9.103983 9.788694 9.009405 9.603320
46 H 10.851186 8.876227 9.408805 8.746100 9.061084
47 O 9.883411 9.486100 10.242990 9.396570 10.120547
48 O 10.503951 9.426354 10.011904 9.453000 9.981205
16 17 18 19 20
16 H 0.000000
17 C 2.094087 0.000000
18 C 3.117794 1.433811 0.000000
19 C 2.956276 1.370564 2.337988 0.000000
20 C 4.241854 2.327624 1.364426 2.491261 0.000000
21 H 3.360393 2.220334 1.083286 3.355933 2.167785
22 S 4.455336 2.568189 2.574275 1.730668 1.739861
23 H 3.183803 2.205434 3.383263 1.080731 3.546703
24 H 5.219732 3.377277 2.207343 3.542127 1.080784
25 O 3.181250 2.793602 3.504558 3.544062 4.500098
26 H 4.590256 4.147579 4.315939 5.066217 5.293730
27 O 5.566014 5.019818 5.045755 5.889261 5.915860
28 C 6.107430 5.586314 5.305626 6.611073 6.185066
29 C 7.476788 6.808426 6.400586 7.759328 7.119072
30 C 5.623898 5.350108 4.940238 6.554953 5.960355
31 C 8.294697 7.669885 7.072754 8.705160 7.766429
32 H 8.019315 7.238464 6.922486 8.050497 7.539914
33 C 6.671710 6.407028 5.780234 7.647124 6.715035
34 O 4.333934 4.372770 4.168594 5.655123 5.372338
35 C 7.956939 7.507793 6.811435 8.668302 7.594300
36 H 9.353684 8.651741 8.018726 9.635116 8.620474
37 H 6.672446 6.583265 5.894654 7.885167 6.866746
38 C 4.255567 4.659367 4.358198 6.024166 5.613431
39 C 9.157693 8.750746 7.932820 9.938115 8.655322
40 H 5.112215 5.716296 5.451897 7.078352 6.701180
41 H 3.348391 4.139863 4.093545 5.489926 5.425123
42 H 4.598472 4.699816 4.082953 6.051573 5.211265
43 H 9.830075 9.216121 8.309308 10.329031 8.883854
44 O 8.960291 8.664191 7.758708 9.904848 8.494512
45 C 10.109949 9.915340 9.227693 11.133396 10.045823
46 H 9.432835 9.320625 8.492082 10.600070 9.306146
47 O 10.695013 10.438726 9.825171 11.599556 10.618700
48 O 10.377244 10.381633 9.702777 11.659903 10.588523
21 22 23 24 25
21 H 0.000000
22 S 3.624997 0.000000
23 H 4.357199 2.466309 0.000000
24 H 2.649987 2.463265 4.573990 0.000000
25 O 3.667331 4.789731 3.827076 5.372884 0.000000
26 H 4.085228 5.986884 5.527955 5.918551 1.831507
27 O 4.756156 6.663056 6.369045 6.425776 2.745245
28 C 4.760355 7.228587 7.238381 6.524522 3.742765
29 C 5.845524 8.196254 8.409236 7.308330 5.002823
30 C 4.173654 7.203182 7.265915 6.272839 3.981815
31 C 6.364026 9.030275 9.443368 7.810852 6.143965
32 H 6.503225 8.455898 8.627048 7.744084 5.261077
33 C 4.869208 8.134532 8.437646 6.846022 5.342186
34 O 3.437264 6.520907 6.313911 5.861183 3.190293
35 C 5.949060 9.013591 9.469675 7.606680 6.301073
36 H 7.333779 9.870752 10.373201 8.591754 7.103449
37 H 4.887912 8.370755 8.706540 6.964067 5.855761
38 C 3.471199 6.878840 6.720440 6.052680 4.163770
39 C 6.995248 10.181103 10.790160 8.539903 7.754178
40 H 4.549701 7.972612 7.730289 7.107288 5.001077
41 H 3.359480 6.520817 6.094792 6.007088 3.895487
42 H 3.060139 6.656709 6.872091 5.484374 4.712098
43 H 7.418713 10.411648 11.212232 8.660374 8.290900
44 O 6.738695 10.116186 10.803980 8.330209 8.049387
45 C 8.291560 11.520185 11.919343 10.006933 8.633066
46 H 7.455511 10.912087 11.465056 9.193150 8.595404
47 O 8.960140 12.005220 12.336985 10.608699 8.895320
48 O 8.709215 12.107179 12.446773 10.562487 9.229004
26 27 28 29 30
26 H 0.000000
27 O 0.982163 0.000000
28 C 1.960585 1.361977 0.000000
29 C 3.210733 2.374758 1.395569 0.000000
30 C 2.523662 2.432626 1.411444 2.412586 0.000000
31 C 4.383780 3.660976 2.430696 1.396979 2.789570
32 H 3.531203 2.575112 2.133860 1.086339 3.390107
33 C 3.904511 3.693925 2.433801 2.781303 1.394760
34 O 2.294232 2.725126 2.348810 3.629961 1.375538
35 C 4.673571 4.189030 2.827620 2.427612 2.433760
36 H 5.329028 4.526663 3.409075 2.153448 3.874553
37 H 4.635650 4.588299 3.421843 3.863641 2.162347
38 C 3.657448 4.149072 3.661191 4.812055 2.401205
39 C 6.174352 5.709603 4.348234 3.828237 3.823669
40 H 4.309351 4.665866 4.029835 5.035431 2.720575
41 H 3.869723 4.556091 4.363515 5.631756 3.275797
42 H 4.231039 4.670603 4.038173 5.052096 2.729975
43 H 6.694590 6.154617 4.821913 4.075160 4.510134
44 O 6.669813 6.392542 5.058475 4.856636 4.180378
45 C 6.971260 6.439394 5.129647 4.515201 4.700138
46 H 7.197104 6.918708 5.592198 5.395386 4.681608
47 O 7.135120 6.468262 5.243792 4.384686 5.136873
48 O 7.669374 7.250598 5.956898 5.550982 5.292679
31 32 33 34 35
31 C 0.000000
32 H 2.166128 0.000000
33 C 2.408304 3.867530 0.000000
34 O 4.162191 4.481422 2.455584 0.000000
35 C 1.397767 3.416232 1.402451 3.722476 0.000000
36 H 1.085085 2.495450 3.393603 5.246715 2.151167
37 H 3.379853 4.949900 1.082602 2.746878 2.136435
38 C 5.048018 5.757612 2.845499 1.424136 4.247509
39 C 2.543154 4.707482 2.534393 4.989749 1.520795
40 H 5.090204 6.023585 2.824014 2.090433 4.158354
41 H 6.022280 6.496789 3.910188 2.015764 5.307502
42 H 5.112887 6.038180 2.840489 2.090746 4.180861
43 H 2.718814 4.802423 3.332199 5.742432 2.141383
44 O 3.729787 5.833734 2.792700 5.073804 2.441923
45 C 3.260931 5.277990 3.513532 5.833253 2.561458
46 H 4.252780 6.365476 3.302527 5.514814 2.986370
47 O 3.190361 4.930292 4.164380 6.362148 3.031942
48 O 4.377285 6.386559 4.047712 6.235810 3.446277
36 37 38 39 40
36 H 0.000000
37 H 4.275085 0.000000
38 C 6.112790 2.556783 0.000000
39 C 2.743750 2.699147 5.201978 0.000000
40 H 6.107466 2.348983 1.096224 4.932921 0.000000
41 H 7.100075 3.639697 1.089962 6.291726 1.785417
42 H 6.136958 2.350785 1.096321 4.967932 1.785397
43 H 2.570808 3.601774 6.053774 1.101750 5.903658
44 O 4.096466 2.391125 4.901800 1.417896 4.581437
45 C 3.219392 3.646379 6.028755 1.575693 5.519186
46 H 4.563983 2.810272 5.242586 1.857066 4.722463
47 O 2.834971 4.548445 6.781075 2.427946 6.313844
48 O 4.460843 3.854999 6.159735 2.382321 5.481630
41 42 43 44 45
41 H 0.000000
42 H 1.785983 0.000000
43 H 7.137856 5.727880 0.000000
44 O 5.961640 4.468554 2.071029 0.000000
45 C 7.087985 5.995784 2.163250 2.422388 0.000000
46 H 6.276756 4.926606 2.620541 0.990130 2.131359
47 O 7.819122 6.859267 2.673136 3.570183 1.248453
48 O 7.176768 6.114661 3.090023 2.524120 1.268572
46 47 48
46 H 0.000000
47 O 3.376437 0.000000
48 O 1.759626 2.267639 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.20D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.719144 4.415819 0.087947
2 6 0 1.031587 3.166422 -0.450593
3 6 0 2.369013 2.784534 -0.589020
4 6 0 3.391649 3.661720 -0.213940
5 6 0 3.074391 4.915743 0.311079
6 6 0 1.738377 5.293323 0.465861
7 1 0 -0.320581 4.707791 0.201468
8 1 0 0.254114 2.472502 -0.751187
9 1 0 4.427689 3.359817 -0.335793
10 1 0 3.870632 5.595059 0.600075
11 1 0 1.493082 6.268231 0.876246
12 7 0 2.685072 1.523900 -1.196257
13 1 0 3.249675 1.575721 -2.034951
14 6 0 2.786064 0.376904 -0.438464
15 7 0 3.342355 -0.696781 -1.087882
16 1 0 3.730953 -0.576042 -2.013462
17 6 0 3.546819 -1.947675 -0.441864
18 6 0 2.574003 -3.000927 -0.431679
19 6 0 4.717987 -2.296160 0.178916
20 6 0 3.022256 -4.121035 0.205569
21 1 0 1.591336 -2.904906 -0.877385
22 16 0 4.646187 -3.912210 0.794091
23 1 0 5.607289 -1.694666 0.302708
24 1 0 2.508081 -5.058039 0.366010
25 8 0 2.369137 0.301070 0.724508
26 1 0 0.603353 0.487124 1.173739
27 8 0 -0.131349 0.619386 1.811991
28 6 0 -1.317332 0.135057 1.349552
29 6 0 -2.393547 0.031550 2.231969
30 6 0 -1.507935 -0.252788 0.005892
31 6 0 -3.632716 -0.449765 1.802614
32 1 0 -2.238064 0.331164 3.264533
33 6 0 -2.745005 -0.738394 -0.417429
34 8 0 -0.403226 -0.106584 -0.800548
35 6 0 -3.822351 -0.841945 0.474463
36 1 0 -4.460582 -0.508831 2.501584
37 1 0 -2.899284 -1.058449 -1.440068
38 6 0 -0.520420 -0.472966 -2.171749
39 6 0 -5.172545 -1.343986 -0.013131
40 1 0 -1.289582 0.120006 -2.680159
41 1 0 0.452208 -0.267422 -2.618697
42 1 0 -0.757798 -1.537468 -2.283137
43 1 0 -5.591290 -2.016218 0.752774
44 8 0 -5.078903 -2.023885 -1.253855
45 6 0 -6.203436 -0.164526 -0.183262
46 1 0 -5.659927 -1.439342 -1.802562
47 8 0 -6.523575 0.487827 0.831914
48 8 0 -6.611871 -0.022307 -1.375835
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1732702 0.0858329
0.0639396
Leave Link 202 at Thu Oct 20 16:26:16 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.4540300604 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3898
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.23D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 290
GePol: Fraction of low-weight points (<1% of avg) = 7.44%
GePol: Cavity surface area = 491.907 Ang**2
GePol: Cavity volume = 542.259 Ang**3
Leave Link 301 at Thu Oct 20 16:26:17 2022, MaxMem= 27487764480 cpu:
2.4 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 521 521 522 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:26:19 2022, MaxMem= 27487764480 cpu:
11.2 elap: 1.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:26:19 2022, MaxMem= 27487764480 cpu:
2.6 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999972 0.000512 -0.000204 -0.007505 Ang= 0.86 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84748356911
Leave Link 401 at Thu Oct 20 16:26:23 2022, MaxMem= 27487764480 cpu:
30.6 elap: 4.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45583212.
Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 467.
Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1986 554.
Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 467.
Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2486 761.
E= -1732.79274520752
DIIS: error= 1.08D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79274520752 IErMin= 1 ErrMin= 1.08D-03
ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-04 BMatP= 4.66D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
GapD= 1.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.42D-05 MaxDP=2.11D-03 OVMax= 3.85D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 6.42D-05 CP: 1.00D+00
E= -1732.79357226790 Delta-E= -0.000827060377 Rises=F Damp=F
DIIS: error= 7.98D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79357226790 IErMin= 2 ErrMin= 7.98D-05
ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 4.66D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.746D-01 0.107D+01
Coeff: -0.746D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.59D-06 MaxDP=3.90D-04 DE=-8.27D-04 OVMax= 6.80D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 6.42D-06 CP: 1.00D+00 1.09D+00
E= -1732.79357899789 Delta-E= -0.000006729997 Rises=F Damp=F
DIIS: error= 5.35D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79357899789 IErMin= 3 ErrMin= 5.35D-05
ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 4.24D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.399D-01 0.541D+00 0.499D+00
Coeff: -0.399D-01 0.541D+00 0.499D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.66D-06 MaxDP=3.44D-04 DE=-6.73D-06 OVMax= 7.24D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.96D-06 CP: 1.00D+00 1.10D+00 6.72D-01
E= -1732.79358066735 Delta-E= -0.000001669454 Rises=F Damp=F
DIIS: error= 2.59D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358066735 IErMin= 4 ErrMin= 2.59D-05
ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 2.03D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.623D-02 0.739D-01 0.296D+00 0.637D+00
Coeff: -0.623D-02 0.739D-01 0.296D+00 0.637D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.22D-06 MaxDP=1.24D-04 DE=-1.67D-06 OVMax= 2.54D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 6.26D-07 CP: 1.00D+00 1.10D+00 7.93D-01 7.64D-01
E= -1732.79358100162 Delta-E= -0.000000334273 Rises=F Damp=F
DIIS: error= 3.82D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358100162 IErMin= 5 ErrMin= 3.82D-06
ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 3.53D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.453D-03-0.328D-03 0.112D+00 0.307D+00 0.582D+00
Coeff: -0.453D-03-0.328D-03 0.112D+00 0.307D+00 0.582D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.25D-07 MaxDP=2.01D-05 DE=-3.34D-07 OVMax= 3.51D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 2.27D-07 CP: 1.00D+00 1.10D+00 8.01D-01 7.91D-01 6.63D-01
E= -1732.79358101728 Delta-E= -0.000000015658 Rises=F Damp=F
DIIS: error= 1.45D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358101728 IErMin= 6 ErrMin= 1.45D-06
ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 1.96D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.742D-03-0.127D-01 0.174D-01 0.767D-01 0.328D+00 0.590D+00
Coeff: 0.742D-03-0.127D-01 0.174D-01 0.767D-01 0.328D+00 0.590D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.20D-07 MaxDP=8.16D-06 DE=-1.57D-08 OVMax= 1.41D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 7.45D-08 CP: 1.00D+00 1.10D+00 8.04D-01 7.98D-01 7.30D-01
CP: 6.53D-01
E= -1732.79358102016 Delta-E= -0.000000002881 Rises=F Damp=F
DIIS: error= 5.70D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358102016 IErMin= 7 ErrMin= 5.70D-07
ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 3.39D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.420D-03-0.676D-02 0.328D-02 0.247D-01 0.145D+00 0.316D+00
Coeff-Com: 0.518D+00
Coeff: 0.420D-03-0.676D-02 0.328D-02 0.247D-01 0.145D+00 0.316D+00
Coeff: 0.518D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.55D-08 MaxDP=3.49D-06 DE=-2.88D-09 OVMax= 3.84D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.74D-08 CP: 1.00D+00 1.10D+00 8.05D-01 7.99D-01 7.38D-01
CP: 6.99D-01 7.48D-01
E= -1732.79358102034 Delta-E= -0.000000000179 Rises=F Damp=F
DIIS: error= 1.56D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358102034 IErMin= 8 ErrMin= 1.56D-07
ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.666D-04-0.914D-03-0.161D-02-0.212D-02 0.104D-01 0.485D-01
Coeff-Com: 0.268D+00 0.678D+00
Coeff: 0.666D-04-0.914D-03-0.161D-02-0.212D-02 0.104D-01 0.485D-01
Coeff: 0.268D+00 0.678D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.20D-08 MaxDP=8.01D-07 DE=-1.79D-10 OVMax= 1.52D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 8.00D-09 CP: 1.00D+00 1.10D+00 8.05D-01 8.00D-01 7.42D-01
CP: 7.07D-01 8.24D-01 7.92D-01
E= -1732.79358102031 Delta-E= 0.000000000023 Rises=F Damp=F
DIIS: error= 6.42D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -1732.79358102034 IErMin= 9 ErrMin= 6.42D-08
ErrMax= 6.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 2.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.123D-05 0.106D-03-0.115D-02-0.331D-02-0.718D-02-0.217D-02
Coeff-Com: 0.924D-01 0.350D+00 0.572D+00
Coeff: -0.123D-05 0.106D-03-0.115D-02-0.331D-02-0.718D-02-0.217D-02
Coeff: 0.924D-01 0.350D+00 0.572D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.18D-09 MaxDP=2.30D-07 DE= 2.32D-11 OVMax= 5.07D-07

Error on total polarization charges = 0.01271

SCF Done: E(RB3LYP) = -1732.79358102 A.U. after 9 cycles
NFock= 9 Conv=0.42D-08 -V/T= 2.0079
KE= 1.719271402876D+03 PE=-9.668560284601D+03 EE= 3.424041270644D+03
Leave Link 502 at Thu Oct 20 16:27:45 2022, MaxMem= 27487764480 cpu:
641.9 elap: 81.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 283
Leave Link 701 at Thu Oct 20 16:27:49 2022, MaxMem= 27487764480 cpu:
29.9 elap: 4.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:27:49 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:28:15 2022, MaxMem= 27487764480 cpu:
211.7 elap: 26.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29078853D+01 2.32412002D-01-2.55726666D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000362 0.000005674 -0.000000566
2 6 -0.001137547 0.001748695 0.001446647
3 6 0.001685433 -0.001765900 -0.003135399
4 6 -0.000000816 0.000006242 0.000008024
5 6 0.000004234 0.000005223 0.000002012
6 6 0.000002298 -0.000006803 0.000004407
7 1 0.000003556 0.000000214 0.000001666
8 1 0.000014122 -0.000011118 0.000020847
9 1 -0.000002351 0.000003297 0.000002268
10 1 0.000000755 0.000000204 0.000000963
11 1 -0.000001293 0.000004372 -0.000003313
12 7 -0.000605201 -0.001603593 0.003669761
13 1 0.000015295 -0.000039541 0.000016221
14 6 -0.000120942 0.002171003 -0.003048181
15 7 0.000498925 -0.000318638 0.001795550
16 1 0.000010388 0.000014465 0.000017360
17 6 -0.000827725 -0.001212718 -0.001251555
18 6 0.000473761 0.001009072 0.000484840
19 6 -0.000014832 -0.000030849 -0.000027587
20 6 -0.000003480 -0.000035745 -0.000039328
21 1 0.000024242 0.000009732 -0.000018347
22 16 0.000013733 0.000034136 0.000042963
23 1 -0.000003007 -0.000001458 0.000002030
24 1 -0.000001236 -0.000006972 -0.000001205
25 8 0.000001653 0.000007915 0.000042167
26 1 -0.000002731 0.000067632 -0.000045347
27 8 0.000012256 -0.000033742 0.000019750
28 6 -0.000009389 -0.000001695 -0.000026628
29 6 0.000003036 0.000021634 -0.000004409
30 6 -0.000008128 -0.000025413 0.000028210
31 6 0.000001250 -0.000020743 -0.000015672
32 1 0.000000684 -0.000001124 -0.000002719
33 6 0.000013288 0.000034426 -0.000008268
34 8 -0.000016462 0.000045112 0.000007213
35 6 -0.000029808 -0.000033365 -0.000012622
36 1 -0.000015092 -0.000003827 0.000012652
37 1 -0.000003755 -0.000011842 0.000000103
38 6 -0.000008553 -0.000027031 -0.000021499
39 6 0.000143665 0.000102642 0.000039839
40 1 -0.000001026 -0.000000115 0.000003329
41 1 0.000011606 -0.000004296 0.000016532
42 1 -0.000008813 0.000002179 0.000016225
43 1 0.000001623 0.000000463 0.000003428
44 8 -0.000049130 -0.000058122 -0.000055742
45 6 -0.000061992 -0.000036847 -0.000011055
46 1 0.000006751 -0.000004864 -0.000000841
47 8 -0.000006171 -0.000017943 -0.000009080
48 8 -0.000003437 0.000019970 0.000034355
-------------------------------------------------------------------
Cartesian Forces: Max 0.003669761 RMS 0.000653608
Leave Link 716 at Thu Oct 20 16:28:15 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:28:17 2022, MaxMem= 27487764480 cpu:
12.8 elap: 1.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.412819 1.453246 -0.515604
2 6 0 3.141077 1.003780 -0.875161
3 6 0 2.529336 -0.013183 -0.136758
4 6 0 3.199932 -0.597253 0.942633
5 6 0 4.477450 -0.154111 1.289702
6 6 0 5.084272 0.873529 0.563637
7 1 0 4.883403 2.248468 -1.085987
8 1 0 2.605062 1.440367 -1.710865
9 1 0 2.720428 -1.394325 1.503107
10 1 0 4.996051 -0.610541 2.127388
11 1 0 6.077134 1.218602 0.835987
12 7 0 1.247494 -0.510706 -0.545688
13 1 0 1.217400 -1.496691 -0.773327
14 6 0 0.083236 0.064895 -0.083820
15 7 0 -1.056572 -0.657078 -0.335475
16 1 0 -0.984949 -1.582571 -0.736239
17 6 0 -2.339211 -0.220236 0.097929
18 6 0 -3.201401 0.608710 -0.692869
19 6 0 -2.906580 -0.600995 1.286008
20 6 0 -4.398813 0.848710 -0.084401
21 1 0 -2.920313 1.001886 -1.662364
22 16 0 -4.497886 0.056391 1.461439
23 1 0 -2.477078 -1.226577 2.055525
24 1 0 -5.232399 1.436173 -0.442336
25 8 0 0.055532 1.168246 0.476528
26 1 0 0.539609 2.727862 -0.354622
27 8 0 0.784279 3.678985 -0.363586
28 6 0 0.525171 4.272458 -1.561823
29 6 0 0.589094 5.663551 -1.653304
30 6 0 0.209503 3.534580 -2.722851
31 6 0 0.341525 6.317487 -2.862682
32 1 0 0.831665 6.223907 -0.754809
33 6 0 -0.042794 4.191619 -3.927033
34 8 0 0.180908 2.170162 -2.550933
35 6 0 0.020947 5.589999 -4.012373
36 1 0 0.410311 7.399099 -2.915432
37 1 0 -0.305962 3.639404 -4.820245
38 6 0 -0.124600 1.357876 -3.680119
39 6 0 -0.226536 6.286614 -5.341428
40 1 0 0.605868 1.500330 -4.484992
41 1 0 -0.080125 0.327915 -3.326266
42 1 0 -1.128394 1.570102 -4.066490
43 1 0 -0.834436 7.186348 -5.154955
44 8 0 -0.881768 5.446090 -6.276794
45 6 0 1.117767 6.784191 -5.995419
46 1 0 -0.191711 5.425633 -6.986551
47 8 0 1.790478 7.637366 -5.380420
48 8 0 1.358228 6.247986 -7.119656
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395933 0.000000
3 C 2.416908 1.397741 0.000000
4 C 2.793223 2.423045 1.398542 0.000000
5 C 2.418038 2.795217 2.418635 1.396024 0.000000
6 C 1.397026 2.421386 2.793654 2.420243 1.396943
7 H 1.085894 2.151603 3.399666 3.879111 3.403100
8 H 2.167210 1.084583 2.143911 3.398060 3.879639
9 H 3.879181 3.403530 2.152494 1.085992 2.161202
10 H 3.403642 3.881012 3.401157 2.151712 1.085814
11 H 2.156804 3.405086 3.879484 3.403968 2.156199
12 N 3.725224 2.447014 1.434529 2.456543 3.732081
13 H 4.356518 3.156463 2.080191 2.771992 4.084916
14 C 4.567192 3.295166 2.447919 3.347512 4.609082
15 N 5.865164 4.546423 3.648675 4.444655 5.789608
16 H 6.196835 4.871612 3.895197 4.615484 5.998561
17 C 6.983328 5.699007 4.878596 5.615850 6.920372
18 C 7.662964 6.357385 5.791146 6.716121 7.967260
19 C 7.812766 6.619676 5.649688 6.116160 7.397541
20 C 8.842864 7.582829 6.981752 7.802982 9.037801
21 H 7.435966 6.112294 5.749479 6.841100 8.048472
22 S 9.233665 8.044315 7.207006 7.742920 8.979446
23 H 7.827057 6.717669 5.598447 5.819194 7.078285
24 H 9.645511 8.395796 7.901806 8.783915 9.990501
25 O 4.477889 3.372640 2.809199 3.636137 4.686495
26 H 4.080724 3.164025 3.394084 4.451582 5.149385
27 O 4.259498 3.601795 4.090083 5.082106 5.573643
28 C 4.914910 4.242491 4.941074 6.094320 6.583785
29 C 5.800163 5.369505 6.187872 7.263128 7.591165
30 C 5.183797 4.291041 4.965493 6.280962 6.922600
31 C 6.763509 6.326390 7.231498 8.394316 8.730965
32 H 5.970016 5.709431 6.493487 7.417428 7.625674
33 C 6.244118 5.441808 6.217909 7.560569 8.156733
34 O 4.750326 3.596006 4.013770 5.383130 6.213935
35 C 6.973425 6.372654 7.260032 8.540499 8.998179
36 H 7.558598 7.247061 8.194707 9.306358 9.553835
37 H 6.751009 5.864493 6.581441 7.965634 8.637317
38 C 5.532759 4.319470 4.634500 6.020372 6.940036
39 C 8.256733 7.693939 8.623854 9.930646 10.372189
40 H 5.500103 4.439001 4.989749 6.370882 7.146567
41 H 5.417816 4.103760 4.135045 5.462435 6.504690
42 H 6.582362 5.360381 5.597194 6.965855 7.942745
43 H 9.051282 8.505614 9.398431 10.679004 11.118996
44 O 8.784461 8.068150 8.896029 10.261696 10.832144
45 C 8.324946 7.982730 9.084092 10.342036 10.606626
46 H 8.880018 8.246778 9.159939 10.519048 11.019573
47 O 8.293760 8.131786 9.304451 10.477429 10.602711
48 O 8.713987 8.347094 9.451699 10.735441 11.019697
6 7 8 9 10
6 C 0.000000
7 H 2.156865 0.000000
8 H 3.411912 2.496866 0.000000
9 H 3.407862 4.965059 4.287004 0.000000
10 H 2.157675 4.302604 4.965403 2.486463 0.000000
11 H 1.085830 2.485880 4.311719 4.305800 2.486408
12 N 4.227005 4.596173 2.647133 2.673552 4.605103
13 H 4.728437 5.250100 3.380960 2.729785 4.845370
14 C 5.107196 5.367861 3.301333 3.406237 5.429678
15 N 6.392270 6.654981 4.438303 4.264932 6.534684
16 H 6.675144 7.016890 4.793352 4.333582 6.702056
17 C 7.518065 7.724138 5.520432 5.380795 7.620833
18 C 8.384588 8.258778 5.953401 6.625899 8.754350
19 C 8.157803 8.627262 6.597469 5.686803 7.947300
20 C 9.505234 9.440447 7.214548 7.631185 9.761398
21 H 8.309328 7.923645 5.542958 6.897825 8.923617
22 S 9.658753 9.965098 7.901314 7.362770 9.540604
23 H 7.988127 8.724776 6.864868 5.229472 7.498821
24 H 10.380859 10.168754 7.939456 8.662790 10.743076
25 O 5.038121 5.188128 3.370287 3.836966 5.504375
26 H 4.993567 4.430943 2.786240 5.019916 6.096325
27 O 5.217304 4.401257 3.184623 5.742099 6.507227
28 C 6.070890 4.828783 3.516945 6.806276 7.579098
29 C 6.932947 5.515952 4.680035 8.019921 8.548633
30 C 6.453337 5.116517 3.338944 6.961147 7.976081
31 C 7.991870 6.351552 5.498780 9.175585 9.724350
32 H 6.960569 5.685981 5.190495 8.167196 8.506401
33 C 7.580411 6.009558 4.414966 8.265869 9.225329
34 O 5.951872 4.926018 2.667365 5.965733 7.266676
35 C 8.295916 6.585821 5.403151 9.299920 10.044651
36 H 8.748308 7.062890 6.463312 10.108632 10.517289
37 H 8.104991 6.542851 4.793545 8.630311 9.718177
38 C 6.736201 5.709884 3.366871 6.521858 7.988921
39 C 9.611241 7.779902 6.684688 10.701827 11.429320
40 H 6.777731 5.514550 3.419964 6.979092 8.212980
41 H 6.488454 5.774425 3.325251 5.842264 7.509367
42 H 7.779493 6.744278 4.416389 7.390648 8.979318
43 H 10.372322 8.580957 7.530484 11.427808 12.158065
44 O 10.163338 8.390856 7.003678 10.967861 11.910575
45 C 9.679375 7.671722 7.008988 11.210913 11.649169
46 H 10.274385 8.406416 7.178938 11.272386 12.100089
47 O 9.588034 7.553050 7.247895 11.393823 11.604777
48 O 10.089658 8.051594 7.343216 11.602266 12.073979
11 12 13 14 15
11 H 0.000000
12 N 5.312717 0.000000
13 H 5.794802 1.012369 0.000000
14 C 6.172836 1.378454 2.049463 0.000000
15 N 7.468618 2.318261 2.463252 1.372493 0.000000
16 H 7.758318 2.483748 2.204335 2.069013 1.011078
17 C 8.570289 3.655553 3.877873 2.445932 1.422615
18 C 9.423407 4.589927 4.895405 3.384600 2.515998
19 C 9.177177 4.540880 4.695780 3.355420 2.460668
20 C 10.522804 5.825940 6.125142 4.550069 3.674373
21 H 9.340384 4.572254 4.914665 3.520093 2.826009
22 S 10.657063 6.112246 6.330145 4.834727 3.947225
23 H 8.980018 4.599044 4.660958 3.577695 2.838846
24 H 11.383628 6.766833 7.093035 5.501355 4.672328
25 O 6.032532 2.298821 3.164484 1.237797 2.286467
26 H 5.861706 3.320532 4.299018 2.715327 3.742456
27 O 5.958756 4.219152 5.209905 3.692070 4.710729
28 C 6.774941 4.942969 5.863786 4.481449 5.320354
29 C 7.488172 6.307278 7.241422 5.836448 6.662975
30 C 7.242802 4.709756 5.489097 4.361094 4.987234
31 C 8.519154 7.267287 8.135966 6.847167 7.548908
32 H 7.422847 6.750679 7.730251 6.240497 7.147674
33 C 8.305342 5.933818 6.625014 5.640569 6.118570
34 O 6.866016 3.513640 4.204760 3.244739 3.799065
35 C 8.904668 7.123267 7.883153 6.779689 7.328479
36 H 9.186107 8.299493 9.185591 7.868643 8.585448
37 H 8.865504 6.156987 6.713989 5.946622 6.255905
38 C 7.673078 3.898577 4.289400 3.827318 4.014381
39 C 10.177497 8.448399 9.139602 8.151576 8.600197
40 H 7.637208 4.469236 4.809632 4.658748 4.963528
41 H 7.485286 3.193348 3.395622 3.257195 3.296739
42 H 8.722240 4.729763 5.074730 4.426664 4.345798
43 H 10.921317 9.210017 9.940012 8.790541 9.208477
44 O 10.811551 8.535969 9.104771 8.260836 8.519301
45 C 10.111341 9.106697 9.790464 9.009229 9.598709
46 H 10.871506 8.876720 9.407886 8.744187 9.054512
47 O 9.910583 9.490024 10.246205 9.397391 10.117063
48 O 10.528772 9.429170 10.013778 9.453000 9.976788
16 17 18 19 20
16 H 0.000000
17 C 2.094234 0.000000
18 C 3.117091 1.433837 0.000000
19 C 2.957303 1.370554 2.338004 0.000000
20 C 4.241519 2.327628 1.364415 2.491270 0.000000
21 H 3.358981 2.220336 1.083290 3.355937 2.167808
22 S 4.456087 2.568182 2.574290 1.730661 1.739887
23 H 3.185455 2.205427 3.383281 1.080731 3.546712
24 H 5.219197 3.377294 2.207354 3.542126 1.080784
25 O 3.181257 2.793925 3.505451 3.543950 4.500882
26 H 4.588000 4.145322 4.312815 5.064502 5.290770
27 O 5.563543 5.017282 5.041891 5.887430 5.912093
28 C 6.102739 5.580660 5.297685 6.605877 6.176604
29 C 7.471606 6.801525 6.390751 7.752666 7.107979
30 C 5.617702 5.343350 4.931106 6.548580 5.950789
31 C 8.288077 7.661161 7.060492 8.696391 7.752236
32 H 8.015082 7.232469 6.913747 8.044794 7.529946
33 C 6.664090 6.398306 5.768349 7.638470 6.701922
34 O 4.328434 4.368235 4.162998 5.651019 5.366923
35 C 7.949255 7.498251 6.798226 8.658619 7.579121
36 H 9.346979 8.642597 8.005849 9.625766 8.605231
37 H 6.664020 6.574144 5.882509 7.875947 6.853293
38 C 4.248866 4.654953 4.353346 6.019885 5.608684
39 C 9.149155 8.740086 7.918176 9.926969 8.637999
40 H 5.107654 5.712881 5.447062 7.075119 6.696017
41 H 3.343187 4.138726 4.093408 5.488606 5.425125
42 H 4.588082 4.691884 4.074671 6.043579 5.203179
43 H 9.820470 9.204055 8.293253 10.316128 8.864589
44 O 8.950446 8.652658 7.743459 9.892577 8.476511
45 C 10.103619 9.906644 9.214598 11.124547 10.030091
46 H 9.423936 9.310073 8.477701 10.588957 9.289112
47 O 10.690120 10.431134 9.812950 11.591989 10.603819
48 O 10.370927 10.373163 9.689956 11.651280 10.573104
21 22 23 24 25
21 H 0.000000
22 S 3.625030 0.000000
23 H 4.357201 2.466295 0.000000
24 H 2.650060 2.463263 4.573985 0.000000
25 O 3.668540 4.789561 3.826555 5.373854 0.000000
26 H 4.081696 5.984245 5.526915 5.915423 1.832360
27 O 4.751598 6.659968 6.368131 6.421590 2.746029
28 C 4.751643 7.221249 7.234507 6.515165 3.743203
29 C 5.834993 8.186528 8.404206 7.295680 5.002863
30 C 4.163522 7.194831 7.260799 6.262456 3.982369
31 C 6.351060 9.017719 9.436428 7.794481 6.143842
32 H 6.493882 8.447137 8.622962 7.732588 5.261016
33 C 4.856257 8.123028 8.430514 6.831368 5.342452
34 O 3.431034 6.516001 6.310481 5.855665 3.191406
35 C 5.935010 9.000183 9.461777 7.589275 6.301058
36 H 7.320353 9.857117 10.365795 8.573964 7.103153
37 H 4.874787 8.358814 8.698720 6.949108 5.856032
38 C 3.466133 6.874236 6.716484 6.048056 4.164868
39 C 6.979993 10.165585 10.780904 8.519774 7.754087
40 H 4.544186 7.968269 7.727803 7.101588 5.002982
41 H 3.359981 6.520157 6.093069 6.007596 3.896896
42 H 3.051829 6.648518 6.864358 5.476794 4.711919
43 H 7.402475 10.393931 11.201187 8.638019 8.289945
44 O 6.723064 10.099773 10.793379 8.309533 8.048965
45 C 8.277470 11.506676 11.912725 9.988125 8.634424
46 H 7.440550 10.896809 11.455738 9.173390 8.595582
47 O 8.946792 11.992737 12.331861 10.590575 8.897381
48 O 8.695374 12.094012 12.440362 10.544028 9.230536
26 27 28 29 30
26 H 0.000000
27 O 0.982130 0.000000
28 C 1.960439 1.362027 0.000000
29 C 3.210497 2.374862 1.395562 0.000000
30 C 2.523543 2.432560 1.411416 2.412579 0.000000
31 C 4.383493 3.661039 2.430659 1.396968 2.789544
32 H 3.530975 2.575253 2.133861 1.086339 3.390097
33 C 3.904343 3.693913 2.433790 2.781314 1.394779
34 O 2.294227 2.724902 2.348724 3.629893 1.375504
35 C 4.673327 4.189069 2.827605 2.427635 2.433757
36 H 5.328688 4.526700 3.409007 2.153383 3.874522
37 H 4.635482 4.588246 3.421820 3.863653 2.162350
38 C 3.657454 4.148856 3.661171 4.812087 2.401255
39 C 6.174134 5.709674 4.348252 3.828279 3.823712
40 H 4.309430 4.665229 4.029408 5.034993 2.720372
41 H 3.869687 4.555693 4.363378 5.631667 3.275774
42 H 4.230910 4.670889 4.038609 5.052678 2.730294
43 H 6.693974 6.154595 4.821812 4.075157 4.510027
44 O 6.669423 6.392527 5.058443 4.856685 4.180342
45 C 6.971848 6.439803 5.129985 4.515451 4.700492
46 H 7.196894 6.918598 5.592084 5.395349 4.681474
47 O 7.136284 6.469145 5.244549 4.385278 5.137608
48 O 7.669883 7.250770 5.957030 5.551049 5.292829
31 32 33 34 35
31 C 0.000000
32 H 2.166131 0.000000
33 C 2.408290 3.867541 0.000000
34 O 4.162126 4.481339 2.455602 0.000000
35 C 1.397783 3.416259 1.402431 3.722457 0.000000
36 H 1.085080 2.495377 3.393607 5.246644 2.151215
37 H 3.379855 4.949911 1.082602 2.746906 2.136433
38 C 5.048091 5.757616 2.845656 1.424151 4.247640
39 C 2.543192 4.707525 2.534419 4.989795 1.520824
40 H 5.089870 6.023076 2.824026 2.090419 4.158233
41 H 6.022265 6.496651 3.910310 2.015726 5.307588
42 H 5.113461 6.038788 2.840832 2.090755 4.181326
43 H 2.718881 4.802443 3.332100 5.742297 2.141378
44 O 3.729872 5.833796 2.792661 5.073759 2.441968
45 C 3.261044 5.278235 3.513767 5.833649 2.561558
46 H 4.252768 6.365465 3.302366 5.514676 2.986298
47 O 3.190697 4.930869 4.164900 6.362942 3.032244
48 O 4.377253 6.386637 4.047759 6.236022 3.446226
36 37 38 39 40
36 H 0.000000
37 H 4.275121 0.000000
38 C 6.112876 2.556981 0.000000
39 C 2.743838 2.699196 5.202192 0.000000
40 H 6.107147 2.349355 1.096220 4.933042 0.000000
41 H 7.100067 3.639910 1.089959 6.291933 1.785439
42 H 6.137569 2.350863 1.096323 4.968330 1.785407
43 H 2.571015 3.601683 6.053932 1.101741 5.903738
44 O 4.096641 2.391067 4.901991 1.417999 4.581772
45 C 3.219460 3.646605 6.029012 1.575576 5.519296
46 H 4.564100 2.810080 5.242485 1.857130 4.722493
47 O 2.835101 4.548907 6.781633 2.427838 6.314135
48 O 4.460842 3.855064 6.159738 2.382240 5.481582
41 42 43 44 45
41 H 0.000000
42 H 1.786009 0.000000
43 H 7.138010 5.728297 0.000000
44 O 5.961876 4.468731 2.071053 0.000000
45 C 7.088218 5.996060 2.163147 2.422360 0.000000
46 H 6.276693 4.926384 2.620679 0.990127 2.131374
47 O 7.819641 6.859878 2.672906 3.570165 1.248467
48 O 7.176763 6.114550 3.090040 2.524091 1.268561
46 47 48
46 H 0.000000
47 O 3.376461 0.000000
48 O 1.759628 2.267633 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 5.98D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.747597 4.421182 0.091762
2 6 0 1.050475 3.169572 -0.447095
3 6 0 2.384993 2.778807 -0.588669
4 6 0 3.414318 3.649391 -0.216519
5 6 0 3.106637 4.905692 0.308764
6 6 0 1.773532 5.292111 0.466757
7 1 0 -0.289894 4.720041 0.207774
8 1 0 0.267711 2.480691 -0.745498
9 1 0 4.448042 3.340611 -0.340810
10 1 0 3.908055 5.579872 0.595472
11 1 0 1.535675 6.268765 0.877364
12 7 0 2.691199 1.515843 -1.196149
13 1 0 3.255364 1.563633 -2.035389
14 6 0 2.786391 0.368747 -0.437701
15 7 0 3.335490 -0.708424 -1.087262
16 1 0 3.722387 -0.590554 -2.013921
17 6 0 3.532178 -1.960710 -0.441563
18 6 0 2.552663 -3.007768 -0.431176
19 6 0 4.701340 -2.316747 0.178692
20 6 0 2.994051 -4.130820 0.205658
21 1 0 1.570488 -2.905400 -0.876565
22 16 0 4.619215 -3.932111 0.794353
23 1 0 5.594517 -1.720961 0.302203
24 1 0 2.474044 -5.064596 0.366122
25 8 0 2.370534 0.296202 0.725889
26 1 0 0.604257 0.489127 1.173758
27 8 0 -0.130399 0.624423 1.811375
28 6 0 -1.317212 0.141906 1.349020
29 6 0 -2.393500 0.039750 2.231495
30 6 0 -1.508502 -0.245110 0.005248
31 6 0 -3.633409 -0.439551 1.802057
32 1 0 -2.237466 0.338733 3.264158
33 6 0 -2.746351 -0.728704 -0.418163
34 8 0 -0.403642 -0.100205 -0.801161
35 6 0 -3.823751 -0.831008 0.473776
36 1 0 -4.461226 -0.497701 2.501153
37 1 0 -2.901165 -1.048148 -1.440912
38 6 0 -0.521643 -0.464737 -2.172801
39 6 0 -5.174700 -1.331112 -0.013808
40 1 0 -1.290096 0.129943 -2.680279
41 1 0 0.451193 -0.259966 -2.619646
42 1 0 -0.760527 -1.528773 -2.285440
43 1 0 -5.594082 -2.003234 0.751833
44 8 0 -5.082023 -2.010674 -1.254907
45 6 0 -6.204260 -0.150552 -0.183292
46 1 0 -5.662169 -1.425025 -1.803357
47 8 0 -6.523843 0.501460 0.832295
48 8 0 -6.612434 -0.007111 -1.375796
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1730219 0.0859095
0.0639483
Leave Link 202 at Thu Oct 20 16:28:17 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.4538607673 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3903
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.27D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 295
GePol: Fraction of low-weight points (<1% of avg) = 7.56%
GePol: Cavity surface area = 491.926 Ang**2
GePol: Cavity volume = 542.296 Ang**3
Leave Link 301 at Thu Oct 20 16:28:18 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 521 521 523 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:28:19 2022, MaxMem= 27487764480 cpu:
6.9 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:28:19 2022, MaxMem= 27487764480 cpu:
2.9 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999998 -0.000063 0.000039 0.002014 Ang= -0.23 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84747579216
Leave Link 401 at Thu Oct 20 16:28:23 2022, MaxMem= 27487764480 cpu:
26.6 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45700227.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2132.
Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2903 1397.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2132.
Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2337 2137.
E= -1732.79351651501
DIIS: error= 3.62D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79351651501 IErMin= 1 ErrMin= 3.62D-04
ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 3.63D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=1.77D-05 MaxDP=5.12D-04 OVMax= 1.11D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.77D-05 CP: 1.00D+00
E= -1732.79358135758 Delta-E= -0.000064842564 Rises=F Damp=F
DIIS: error= 2.67D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358135758 IErMin= 2 ErrMin= 2.67D-05
ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 3.63D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.746D-01 0.107D+01
Coeff: -0.746D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.47D-06 MaxDP=8.94D-05 DE=-6.48D-05 OVMax= 1.74D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.86D-06 CP: 1.00D+00 1.09D+00
E= -1732.79358188698 Delta-E= -0.000000529404 Rises=F Damp=F
DIIS: error= 1.38D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358188698 IErMin= 3 ErrMin= 1.38D-05
ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 3.41D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.426D-01 0.573D+00 0.469D+00
Coeff: -0.426D-01 0.573D+00 0.469D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.05D-06 MaxDP=7.59D-05 DE=-5.29D-07 OVMax= 1.15D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 8.40D-07 CP: 1.00D+00 1.10D+00 6.65D-01
E= -1732.79358203749 Delta-E= -0.000000150512 Rises=F Damp=F
DIIS: error= 5.72D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358203749 IErMin= 4 ErrMin= 5.72D-06
ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 2.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.712D-02 0.846D-01 0.278D+00 0.645D+00
Coeff: -0.712D-02 0.846D-01 0.278D+00 0.645D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.44D-07 MaxDP=2.71D-05 DE=-1.51D-07 OVMax= 4.35D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.98D-07 CP: 1.00D+00 1.10D+00 7.77D-01 7.79D-01
E= -1732.79358206044 Delta-E= -0.000000022943 Rises=F Damp=F
DIIS: error= 1.97D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358206044 IErMin= 5 ErrMin= 1.97D-06
ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 2.99D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.869D-03 0.428D-02 0.120D+00 0.359D+00 0.518D+00
Coeff: -0.869D-03 0.428D-02 0.120D+00 0.359D+00 0.518D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.16D-07 MaxDP=1.01D-05 DE=-2.29D-08 OVMax= 1.80D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 7.67D-08 CP: 1.00D+00 1.10D+00 7.87D-01 8.06D-01 5.90D-01
E= -1732.79358206264 Delta-E= -0.000000002201 Rises=F Damp=F
DIIS: error= 7.59D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358206264 IErMin= 6 ErrMin= 7.59D-07
ErrMax= 7.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 2.91D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.762D-03-0.133D-01 0.201D-01 0.941D-01 0.299D+00 0.599D+00
Coeff: 0.762D-03-0.133D-01 0.201D-01 0.941D-01 0.299D+00 0.599D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.19D-08 MaxDP=3.53D-06 DE=-2.20D-09 OVMax= 5.15D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 2.61D-08 CP: 1.00D+00 1.10D+00 7.90D-01 8.18D-01 6.65D-01
CP: 6.51D-01
E= -1732.79358206293 Delta-E= -0.000000000290 Rises=F Damp=F
DIIS: error= 2.10D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358206293 IErMin= 7 ErrMin= 2.10D-07
ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 3.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.526D-03-0.844D-02 0.387D-02 0.322D-01 0.146D+00 0.365D+00
Coeff-Com: 0.461D+00
Coeff: 0.526D-03-0.844D-02 0.387D-02 0.322D-01 0.146D+00 0.365D+00
Coeff: 0.461D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.39D-08 MaxDP=8.69D-07 DE=-2.90D-10 OVMax= 1.69D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 9.40D-09 CP: 1.00D+00 1.10D+00 7.91D-01 8.18D-01 6.74D-01
CP: 7.00D-01 6.48D-01
E= -1732.79358206295 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 4.16D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358206295 IErMin= 8 ErrMin= 4.16D-08
ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 4.93D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.111D-03-0.162D-02-0.116D-02 0.382D-03 0.197D-01 0.709D-01
Coeff-Com: 0.193D+00 0.719D+00
Coeff: 0.111D-03-0.162D-02-0.116D-02 0.382D-03 0.197D-01 0.709D-01
Coeff: 0.193D+00 0.719D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.89D-09 MaxDP=3.12D-07 DE=-2.23D-11 OVMax= 4.08D-07

Error on total polarization charges = 0.01271

SCF Done: E(RB3LYP) = -1732.79358206 A.U. after 8 cycles
NFock= 8 Conv=0.39D-08 -V/T= 2.0079
KE= 1.719271415176D+03 PE=-9.668554867198D+03 EE= 3.424036009192D+03
Leave Link 502 at Thu Oct 20 16:29:35 2022, MaxMem= 27487764480 cpu:
576.3 elap: 72.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 282
Leave Link 701 at Thu Oct 20 16:29:39 2022, MaxMem= 27487764480 cpu:
26.2 elap: 3.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:29:39 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:30:05 2022, MaxMem= 27487764480 cpu:
210.6 elap: 26.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29080383D+01 1.96684606D-01-2.55817918D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000500 0.000004272 0.000000359
2 6 -0.001140012 0.001755252 0.001459862
3 6 0.001695697 -0.001776258 -0.003157942
4 6 -0.000000619 0.000005485 0.000006281
5 6 0.000001543 0.000002754 0.000000537
6 6 0.000000140 -0.000002187 0.000000789
7 1 0.000001668 -0.000000118 0.000000725
8 1 0.000006548 -0.000003338 0.000006149
9 1 -0.000000982 0.000001074 0.000001442
10 1 -0.000000238 0.000001281 0.000000452
11 1 -0.000000180 0.000003083 -0.000001253
12 7 -0.000563515 -0.001613131 0.003700056
13 1 0.000015748 -0.000021338 0.000014345
14 6 -0.000122224 0.002218579 -0.003037262
15 7 0.000467871 -0.000336933 0.001788929
16 1 -0.000006614 0.000001764 0.000021714
17 6 -0.000839726 -0.001213998 -0.001266324
18 6 0.000485525 0.000980427 0.000479307
19 6 0.000004392 0.000007039 -0.000000353
20 6 0.000008358 0.000005004 -0.000008650
21 1 0.000015530 0.000004378 -0.000014677
22 16 -0.000009822 -0.000013497 0.000005501
23 1 0.000000216 0.000004241 0.000003029
24 1 0.000001338 -0.000000333 0.000001518
25 8 -0.000000074 -0.000016404 0.000020024
26 1 0.000001597 0.000056661 -0.000033585
27 8 0.000006434 -0.000026388 0.000009168
28 6 -0.000009163 0.000003974 -0.000014307
29 6 0.000002255 0.000006865 0.000006432
30 6 -0.000002178 -0.000018580 0.000006384
31 6 -0.000000662 -0.000014764 -0.000018760
32 1 0.000000656 0.000000374 -0.000004355
33 6 0.000008555 0.000010467 -0.000001611
34 8 -0.000009426 0.000024452 0.000012829
35 6 -0.000019452 -0.000008726 -0.000008245
36 1 -0.000011688 0.000000367 0.000003159
37 1 -0.000004744 -0.000011115 -0.000001573
38 6 -0.000005545 -0.000012328 -0.000010678
39 6 0.000075511 0.000055161 0.000017967
40 1 -0.000000481 0.000000757 0.000001181
41 1 0.000005660 -0.000003177 0.000009275
42 1 -0.000005348 0.000000113 0.000010833
43 1 0.000000581 0.000000812 0.000004202
44 8 -0.000025452 -0.000033761 -0.000019077
45 6 -0.000027645 -0.000020879 -0.000002291
46 1 0.000004942 0.000000254 -0.000000383
47 8 -0.000009896 -0.000023681 -0.000013221
48 8 0.000004420 0.000016040 0.000022097
-------------------------------------------------------------------
Cartesian Forces: Max 0.003700056 RMS 0.000656460
Leave Link 716 at Thu Oct 20 16:30:05 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:30:08 2022, MaxMem= 27487764480 cpu:
15.7 elap: 2.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.423431 1.444782 -0.499285
2 6 0 3.151333 1.000901 -0.864432
3 6 0 2.534524 -0.017817 -0.132696
4 6 0 3.200570 -0.609387 0.945420
5 6 0 4.478533 -0.171896 1.297992
6 6 0 5.090325 0.857590 0.578749
7 1 0 4.897911 2.241418 -1.064445
8 1 0 2.618901 1.443214 -1.699403
9 1 0 2.717213 -1.407817 1.500648
10 1 0 4.993580 -0.634152 2.134674
11 1 0 6.083503 1.198299 0.855399
12 7 0 1.252175 -0.509254 -0.547475
13 1 0 1.219156 -1.494805 -0.776692
14 6 0 0.088915 0.068403 -0.085183
15 7 0 -1.052674 -0.648895 -0.341594
16 1 0 -0.983092 -1.572536 -0.746956
17 6 0 -2.334891 -0.209413 0.090332
18 6 0 -3.192708 0.624829 -0.699701
19 6 0 -2.906063 -0.592194 1.275922
20 6 0 -4.390763 0.866475 -0.093186
21 1 0 -2.908060 1.020407 -1.667187
22 16 0 -4.495825 0.069305 1.449806
23 1 0 -2.480228 -1.221593 2.044361
24 1 0 -5.221714 1.457730 -0.450999
25 8 0 0.064050 1.169886 0.478961
26 1 0 0.546547 2.730396 -0.355464
27 8 0 0.790661 3.681559 -0.365725
28 6 0 0.526086 4.273925 -1.563413
29 6 0 0.584447 5.665203 -1.655474
30 6 0 0.210495 3.534403 -2.723373
31 6 0 0.331331 6.317692 -2.864485
32 1 0 0.827019 6.226836 -0.757782
33 6 0 -0.047402 4.189987 -3.927160
34 8 0 0.187825 2.170019 -2.550858
35 6 0 0.010619 5.588561 -4.013111
36 1 0 0.395574 7.399565 -2.917657
37 1 0 -0.310695 3.636358 -4.819475
38 6 0 -0.116424 1.355968 -3.679140
39 6 0 -0.243064 6.283753 -5.341734
40 1 0 0.611743 1.501394 -4.485557
41 1 0 -0.066632 0.326383 -3.324942
42 1 0 -1.121950 1.563678 -4.063462
43 1 0 -0.853334 7.181581 -5.153844
44 8 0 -0.898589 5.440471 -6.274576
45 6 0 1.097366 6.785242 -6.000302
46 1 0 -0.210527 5.421635 -6.986312
47 8 0 1.768987 7.641308 -5.388195
48 8 0 1.336266 6.248903 -7.124788
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395921 0.000000
3 C 2.416930 1.397741 0.000000
4 C 2.793237 2.423019 1.398537 0.000000
5 C 2.418033 2.795173 2.418631 1.396028 0.000000
6 C 1.397032 2.421363 2.793673 2.420256 1.396940
7 H 1.085894 2.151608 3.399690 3.879125 3.403096
8 H 2.167167 1.084573 2.143899 3.398028 3.879585
9 H 3.879205 3.403526 2.152507 1.086003 2.161208
10 H 3.403642 3.880968 3.401146 2.151702 1.085814
11 H 2.156794 3.405056 3.879500 3.403988 2.156212
12 N 3.725244 2.447004 1.434563 2.456625 3.732150
13 H 4.357236 3.157460 2.080004 2.770494 4.083863
14 C 4.566610 3.294721 2.447590 3.347229 4.608651
15 N 5.864817 4.546303 3.648272 4.443878 5.788784
16 H 6.196454 4.871330 3.894623 4.614632 5.997746
17 C 6.982759 5.698692 4.878284 5.615380 6.919725
18 C 7.662771 6.357312 5.790999 6.715930 7.967024
19 C 7.811665 6.618996 5.649257 6.115594 7.396580
20 C 8.842475 7.582618 6.981628 7.802897 9.037588
21 H 7.436051 6.112368 5.749287 6.840856 8.048331
22 S 9.232769 8.043793 7.206782 7.742708 8.978882
23 H 7.825612 6.716774 5.597892 5.818414 7.076955
24 H 9.645274 8.395686 7.901759 8.783953 9.990467
25 O 4.476241 3.371139 2.808559 3.636090 4.686027
26 H 4.087017 3.167824 3.399170 4.459853 5.159237
27 O 4.268257 3.606578 4.096431 5.093032 5.587259
28 C 4.932111 4.253608 4.949730 6.106869 6.601121
29 C 5.821212 5.382412 6.198255 7.278683 7.613053
30 C 5.202106 4.303814 4.973026 6.290595 6.937158
31 C 6.788571 6.341994 7.242610 8.410252 8.754441
32 H 5.989076 5.720507 6.503999 7.434284 7.648760
33 C 6.266963 5.457332 6.226549 7.571351 8.173880
34 O 4.761857 3.604615 4.017603 5.387550 6.221606
35 C 6.999342 6.389435 7.270433 8.554378 9.019586
36 H 7.584958 7.263115 8.206624 9.323877 9.579628
37 H 6.773403 5.879934 6.588942 7.974293 8.652334
38 C 5.543433 4.327457 4.635955 6.020932 6.944050
39 C 8.284994 7.712113 8.634747 9.944964 10.394943
40 H 5.515663 4.451129 4.995247 6.375965 7.155515
41 H 5.421791 4.106626 4.132181 5.457679 6.502178
42 H 6.593083 5.367630 5.596593 6.963856 7.944986
43 H 9.078548 8.522747 9.408552 10.692724 11.141302
44 O 8.811550 8.085870 8.905160 10.272888 10.851538
45 C 8.357296 8.003407 9.098122 10.360842 10.634807
46 H 8.909009 8.265736 9.170332 10.531912 11.041039
47 O 8.327331 8.152932 9.320328 10.499432 10.634514
48 O 8.746854 8.368276 9.465567 10.753606 11.047340
6 7 8 9 10
6 C 0.000000
7 H 2.156870 0.000000
8 H 3.411871 2.496835 0.000000
9 H 3.407877 4.965084 4.287000 0.000000
10 H 2.157674 4.302606 4.965350 2.486442 0.000000
11 H 1.085827 2.485865 4.311666 4.305821 2.486434
12 N 4.227060 4.596176 2.647075 2.673679 4.605175
13 H 4.728311 5.251228 3.382696 2.727274 4.843868
14 C 5.106635 5.367251 3.301006 3.406176 5.429281
15 N 6.391633 6.654764 4.438584 4.264020 6.533706
16 H 6.674534 7.016640 4.793355 4.332565 6.701117
17 C 7.517372 7.723568 5.520361 5.380420 7.620120
18 C 8.384345 8.258602 5.953482 6.625734 8.754086
19 C 8.156601 8.626046 6.597019 5.686561 7.946293
20 C 9.504872 9.439982 7.214426 7.631253 9.761205
21 H 8.309326 7.923847 5.543203 6.897474 8.923432
22 S 9.657868 9.964025 7.900915 7.362907 9.540058
23 H 7.986507 8.723191 6.864261 5.229120 7.497403
24 H 10.380689 10.168446 7.939393 8.662959 10.743087
25 O 5.036956 5.186182 3.368566 3.837664 5.504199
26 H 5.002606 4.435777 2.785257 5.028096 6.107133
27 O 5.230099 4.408142 3.182977 5.752973 6.522414
28 C 6.090360 4.846948 3.522967 6.817016 7.597604
29 C 6.957573 5.538735 4.686803 8.033517 8.572488
30 C 6.471636 5.137676 3.349926 6.967893 7.990956
31 C 8.019763 6.380424 5.509168 9.188597 9.749682
32 H 6.985048 5.705240 5.194279 8.182986 8.532274
33 C 7.602915 6.037233 4.429090 8.272823 9.242816
34 O 5.962501 4.939578 2.676444 5.967698 7.274123
35 C 8.322901 6.616920 5.416667 9.310022 10.067141
36 H 8.778552 7.093089 6.473442 10.123310 10.545536
37 H 8.126093 6.570820 4.809081 8.634575 9.733076
38 C 6.744496 5.724002 3.377717 6.519065 7.992068
39 C 9.640560 7.814429 6.699869 10.711754 11.453232
40 H 6.791124 5.533794 3.434345 6.980771 8.221223
41 H 6.489621 5.781339 3.331932 5.834686 7.505716
42 H 7.787236 6.759597 4.426878 7.384327 8.980371
43 H 10.401085 8.614245 7.544431 11.437169 12.181732
44 O 10.190091 8.424893 7.020186 10.973932 11.930389
45 C 9.714148 7.710587 7.024960 11.225612 11.679286
46 H 10.303382 8.442655 7.196173 11.280140 12.122197
47 O 9.625722 7.592351 7.262638 11.412360 11.639364
48 O 10.124411 8.091540 7.360340 11.615960 12.103307
11 12 13 14 15
11 H 0.000000
12 N 5.312769 0.000000
13 H 5.794687 1.012394 0.000000
14 C 6.172232 1.378614 2.049207 0.000000
15 N 7.467928 2.318236 2.462943 1.372403 0.000000
16 H 7.757695 2.483301 2.203821 2.068773 1.011075
17 C 8.569501 3.655646 3.877528 2.445981 1.422598
18 C 9.423125 4.589804 4.895234 3.384714 2.516020
19 C 9.175783 4.541211 4.695249 3.355426 2.460614
20 C 10.522365 5.825955 6.124869 4.550219 3.674355
21 H 9.340412 4.571781 4.914590 3.520073 2.825991
22 S 10.655990 6.112558 6.329672 4.834877 3.947178
23 H 8.978140 4.599552 4.660304 3.577645 2.838780
24 H 11.383405 6.766800 7.092838 5.501530 4.672337
25 O 6.031279 2.298852 3.164097 1.237797 2.286558
26 H 5.871234 3.321161 4.299089 2.714533 3.738625
27 O 5.972595 4.220064 5.210302 3.691348 4.706517
28 C 6.796691 4.943494 5.863235 4.479141 5.312202
29 C 7.516470 6.308520 7.241604 5.833998 6.653892
30 C 7.263416 4.708586 5.486337 4.357521 4.976792
31 C 8.551795 7.267990 8.135245 6.843749 7.537492
32 H 7.451118 6.752769 7.731615 6.238869 7.140178
33 C 8.331330 5.932456 6.621667 5.636207 6.105869
34 O 6.877925 3.510682 4.200267 3.241316 3.790246
35 C 8.936258 7.122881 7.880929 6.775463 7.315497
36 H 9.221941 8.300659 9.185414 7.865297 8.573870
37 H 8.890112 6.154562 6.709200 5.941676 6.242223
38 C 7.682837 3.893512 4.281925 3.823155 4.004405
39 C 10.212333 8.447816 9.136939 8.146908 8.585947
40 H 7.652309 4.467812 4.806437 4.657264 4.956457
41 H 7.487299 3.186198 3.385787 3.253734 3.289956
42 H 8.731967 4.721830 5.063393 4.419134 4.330426
43 H 10.955838 9.208732 9.936516 8.785014 9.193142
44 O 10.843531 8.533739 9.099979 8.254870 8.503200
45 C 10.152641 9.108619 9.790817 9.006749 9.586973
46 H 10.906136 8.875447 9.404281 8.739127 9.039515
47 O 9.955394 9.493751 10.248748 9.396461 10.107296
48 O 10.570158 9.430843 10.013843 9.450424 9.964858
16 17 18 19 20
16 H 0.000000
17 C 2.094402 0.000000
18 C 3.116576 1.433862 0.000000
19 C 2.958195 1.370540 2.338033 0.000000
20 C 4.241274 2.327621 1.364401 2.491285 0.000000
21 H 3.357928 2.220327 1.083298 3.355946 2.167851
22 S 4.456534 2.568168 2.574316 1.730653 1.739925
23 H 3.186853 2.205417 3.383309 1.080730 3.546728
24 H 5.218814 3.377299 2.207362 3.542130 1.080784
25 O 3.181235 2.794355 3.506109 3.544241 4.501641
26 H 4.583480 4.140520 4.305107 5.061773 5.283940
27 O 5.558512 5.011659 5.032134 5.884364 5.903061
28 C 6.093056 5.569594 5.281224 6.597013 6.160169
29 C 7.461062 6.788334 6.370696 7.741560 7.086695
30 C 5.604614 5.330299 4.913518 6.537285 5.933574
31 C 8.274499 7.644788 7.036606 8.681602 7.726192
32 H 8.006673 7.220960 6.895220 8.035609 7.510020
33 C 6.647998 6.381815 5.746285 7.623205 6.679062
34 O 4.316460 4.359091 4.152396 5.643244 5.357504
35 C 7.933255 7.480385 6.773376 8.641912 7.552223
36 H 9.333341 8.625543 7.980736 9.610158 8.577175
37 H 6.646059 6.556945 5.860703 7.859417 6.830594
38 C 4.233787 4.645528 4.344553 6.010828 5.600771
39 C 9.131314 8.720337 7.891279 9.907753 8.607994
40 H 5.096045 5.705110 5.438282 7.067723 6.687385
41 H 3.330436 4.134752 4.093080 5.483985 5.425316
42 H 4.566654 4.676439 4.060094 6.028255 5.189829
43 H 9.801636 9.182766 8.264566 10.295007 8.832001
44 O 8.929949 8.631119 7.715738 9.870816 8.445490
45 C 10.088528 9.889459 9.189765 11.108439 10.002269
46 H 9.404512 9.289807 8.451285 10.568659 9.259538
47 O 10.677545 10.415848 9.789350 11.578303 10.577240
48 O 10.355244 10.355926 9.665586 11.634857 10.545749
21 22 23 24 25
21 H 0.000000
22 S 3.625084 0.000000
23 H 4.357200 2.466282 0.000000
24 H 2.650162 2.463270 4.573985 0.000000
25 O 3.669024 4.790228 3.826618 5.374661 0.000000
26 H 4.071731 5.980463 5.526188 5.907762 1.834193
27 O 4.738784 6.655184 6.367742 6.411033 2.747719
28 C 4.731755 7.209571 7.228740 6.496586 3.744306
29 C 5.811357 8.171047 8.396962 7.270839 5.003449
30 C 4.142595 7.181349 7.251950 6.243809 3.983382
31 C 6.323638 8.997604 9.425628 7.764049 6.144101
32 H 6.471841 8.433345 8.617945 7.708804 5.261596
33 C 4.830847 8.104335 8.418011 6.806058 5.342971
34 O 3.418624 6.508063 6.303775 5.846356 3.193022
35 C 5.906783 8.978513 9.448571 7.558421 6.301290
36 H 7.291868 9.835306 10.354528 8.540711 7.103227
37 H 4.850405 8.339248 8.684400 6.924457 5.856393
38 C 3.457425 6.865911 6.707448 6.041129 4.166173
39 C 6.950346 10.140530 10.765200 8.485089 7.754124
40 H 4.534708 7.960318 7.721061 7.092869 5.005627
41 H 3.362073 6.517826 6.086961 6.009523 3.898493
42 H 3.037675 6.634177 6.848953 5.465271 4.711186
43 H 7.371482 10.366311 11.183662 8.600115 8.289184
44 O 6.693503 10.072518 10.774479 8.274400 8.048282
45 C 8.249403 11.484411 11.900638 9.955296 8.636018
46 H 7.412192 10.871030 11.438404 9.139741 8.595526
47 O 8.919473 11.972525 12.322733 10.558525 8.899979
48 O 8.668154 12.071635 12.427681 10.511989 9.232115
26 27 28 29 30
26 H 0.000000
27 O 0.982042 0.000000
28 C 1.960112 1.362114 0.000000
29 C 3.210070 2.375041 1.395541 0.000000
30 C 2.523163 2.432437 1.411382 2.412583 0.000000
31 C 4.382943 3.661145 2.430576 1.396968 2.789482
32 H 3.530667 2.575551 2.133884 1.086335 3.390110
33 C 3.903869 3.693869 2.433770 2.781377 1.394778
34 O 2.294005 2.724513 2.348593 3.629784 1.375434
35 C 4.672762 4.189099 2.827542 2.427676 2.433709
36 H 5.328111 4.526811 3.408905 2.153322 3.874465
37 H 4.634978 4.588127 3.421788 3.863728 2.162331
38 C 3.657240 4.148481 3.661091 4.812063 2.401238
39 C 6.173550 5.709699 4.348184 3.828302 3.823670
40 H 4.309567 4.664563 4.029044 5.034623 2.720187
41 H 3.869504 4.555120 4.363185 5.631520 3.275679
42 H 4.230173 4.670841 4.038775 5.052989 2.730385
43 H 6.693068 6.154589 4.821665 4.074950 4.510081
44 O 6.668494 6.392328 5.058219 4.856543 4.180216
45 C 6.972041 6.440137 5.130210 4.516094 4.700293
46 H 7.196114 6.918266 5.591750 5.395289 4.680978
47 O 7.137211 6.470080 5.245286 4.386494 5.137786
48 O 7.669895 7.250784 5.956998 5.551517 5.292289
31 32 33 34 35
31 C 0.000000
32 H 2.166139 0.000000
33 C 2.408287 3.867599 0.000000
34 O 4.161988 4.481233 2.455567 0.000000
35 C 1.397795 3.416295 1.402414 3.722367 0.000000
36 H 1.085083 2.495296 3.393629 5.246509 2.151266
37 H 3.379901 4.949981 1.082614 2.746870 2.136483
38 C 5.048054 5.757583 2.845688 1.424172 4.247649
39 C 2.543196 4.707540 2.534395 4.989735 1.520817
40 H 5.089522 6.022662 2.823971 2.090413 4.158064
41 H 6.022140 6.496481 3.910303 2.015675 5.307548
42 H 5.113728 6.039125 2.840902 2.090725 4.181498
43 H 2.718621 4.802133 3.332254 5.742413 2.141354
44 O 3.729737 5.833619 2.792596 5.073680 2.441887
45 C 3.261711 5.279102 3.513369 5.833199 2.561638
46 H 4.252762 6.365487 3.301814 5.514067 2.986083
47 O 3.191853 4.932419 4.164794 6.362826 3.032570
48 O 4.377763 6.387377 4.047036 6.235146 3.446146
36 37 38 39 40
36 H 0.000000
37 H 4.275214 0.000000
38 C 6.112860 2.557006 0.000000
39 C 2.743910 2.699265 5.202242 0.000000
40 H 6.106838 2.349567 1.096214 4.933021 0.000000
41 H 7.099959 3.639935 1.089945 6.291966 1.785461
42 H 6.137860 2.350679 1.096325 4.968453 1.785423
43 H 2.570568 3.602065 6.054383 1.101739 5.904032
44 O 4.096561 2.391185 4.902166 1.418108 4.582360
45 C 3.220652 3.645882 6.028108 1.575423 5.518091
46 H 4.564374 2.809347 5.241745 1.857133 4.722097
47 O 2.836945 4.548422 6.780940 2.427646 6.312885
48 O 4.461936 3.853874 6.158215 2.382180 5.479901
41 42 43 44 45
41 H 0.000000
42 H 1.786059 0.000000
43 H 7.138454 5.729042 0.000000
44 O 5.962079 4.468606 2.071124 0.000000
45 C 7.087263 5.995118 2.163055 2.422286 0.000000
46 H 6.275980 4.925198 2.620792 0.990127 2.131249
47 O 7.818864 6.859302 2.672609 3.570058 1.248439
48 O 7.175179 6.112763 3.090123 2.524084 1.268543
46 47 48
46 H 0.000000
47 O 3.376300 0.000000
48 O 1.759578 2.267553 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.01D-02
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.795946 4.430152 0.099521
2 6 0 1.082034 3.174981 -0.440197
3 6 0 2.411327 2.769054 -0.588117
4 6 0 3.452236 3.628213 -0.221703
5 6 0 3.161349 4.888198 0.304335
6 6 0 1.833497 5.289677 0.468848
7 1 0 -0.237519 4.740753 0.220529
8 1 0 0.290071 2.494884 -0.734410
9 1 0 4.481799 3.307754 -0.350972
10 1 0 3.971746 5.553471 0.586576
11 1 0 1.608696 6.269154 0.880077
12 7 0 2.700140 1.502301 -1.196307
13 1 0 3.263605 1.543291 -2.036408
14 6 0 2.785879 0.355036 -0.436696
15 7 0 3.320867 -0.728615 -1.087063
16 1 0 3.704354 -0.615908 -2.015776
17 6 0 3.505721 -1.982619 -0.441239
18 6 0 2.514699 -3.018783 -0.427079
19 6 0 4.672826 -2.351155 0.175548
20 6 0 2.945747 -4.146313 0.208895
21 1 0 1.532232 -2.905668 -0.869230
22 16 0 4.574975 -3.965277 0.792149
23 1 0 5.572908 -1.765192 0.295865
24 1 0 2.416001 -5.074199 0.371650
25 8 0 2.373135 0.288441 0.728357
26 1 0 0.605775 0.491730 1.174873
27 8 0 -0.128593 0.631276 1.811769
28 6 0 -1.316834 0.152273 1.349175
29 6 0 -2.393281 0.051853 2.231622
30 6 0 -1.509225 -0.232374 0.004917
31 6 0 -3.634451 -0.423634 1.801592
32 1 0 -2.236398 0.349012 3.264679
33 6 0 -2.748331 -0.712220 -0.419074
34 8 0 -0.404094 -0.089108 -0.801297
35 6 0 -3.825890 -0.812945 0.472826
36 1 0 -4.462267 -0.480728 2.500781
37 1 0 -2.903954 -1.029947 -1.442247
38 6 0 -0.523258 -0.450628 -2.173656
39 6 0 -5.178123 -1.309052 -0.015262
40 1 0 -1.290321 0.146985 -2.679778
41 1 0 0.450023 -0.247381 -2.620192
42 1 0 -0.764850 -1.513842 -2.288280
43 1 0 -5.599458 -1.980449 0.749938
44 8 0 -5.086786 -1.988376 -1.256716
45 6 0 -6.204487 -0.125899 -0.184617
46 1 0 -5.664984 -1.400737 -1.805095
47 8 0 -6.523074 0.526175 0.831208
48 8 0 -6.611636 0.019436 -1.377223
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1726154 0.0860536
0.0639729
Leave Link 202 at Thu Oct 20 16:30:08 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.5708168984 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3900
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.15D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 289
GePol: Fraction of low-weight points (<1% of avg) = 7.41%
GePol: Cavity surface area = 491.880 Ang**2
GePol: Cavity volume = 542.359 Ang**3
Leave Link 301 at Thu Oct 20 16:30:08 2022, MaxMem= 27487764480 cpu:
1.8 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 524 518 520 520 524 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:30:11 2022, MaxMem= 27487764480 cpu:
20.9 elap: 3.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:30:12 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999994 -0.000158 0.000046 0.003412 Ang= -0.39 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84746133933
Leave Link 401 at Thu Oct 20 16:30:15 2022, MaxMem= 27487764480 cpu:
28.0 elap: 3.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45630000.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1993.
Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2417 2225.
Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366.
Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2438 1497.
E= -1732.79335806775
DIIS: error= 6.41D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79335806775 IErMin= 1 ErrMin= 6.41D-04
ErrMax= 6.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.41D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=3.26D-05 MaxDP=9.90D-04 OVMax= 2.12D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 3.26D-05 CP: 1.00D+00
E= -1732.79357952773 Delta-E= -0.000221459979 Rises=F Damp=F
DIIS: error= 4.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79357952773 IErMin= 2 ErrMin= 4.71D-05
ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.20D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.752D-01 0.108D+01
Coeff: -0.752D-01 0.108D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.78D-06 MaxDP=1.89D-04 DE=-2.21D-04 OVMax= 3.54D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 3.66D-06 CP: 1.00D+00 1.09D+00
E= -1732.79358139015 Delta-E= -0.000001862426 Rises=F Damp=F
DIIS: error= 3.40D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358139015 IErMin= 3 ErrMin= 3.40D-05
ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-07 BMatP= 1.23D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.450D-01 0.596D+00 0.449D+00
Coeff: -0.450D-01 0.596D+00 0.449D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.10D-06 MaxDP=1.69D-04 DE=-1.86D-06 OVMax= 2.78D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.63D-06 CP: 1.00D+00 1.10D+00 6.42D-01
E= -1732.79358202746 Delta-E= -0.000000637313 Rises=F Damp=F
DIIS: error= 1.28D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358202746 IErMin= 4 ErrMin= 1.28D-05
ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 9.08D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.814D-02 0.956D-01 0.263D+00 0.649D+00
Coeff: -0.814D-02 0.956D-01 0.263D+00 0.649D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.65D-07 MaxDP=5.62D-05 DE=-6.37D-07 OVMax= 9.95D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 4.24D-07 CP: 1.00D+00 1.10D+00 7.44D-01 7.94D-01
E= -1732.79358210886 Delta-E= -0.000000081399 Rises=F Damp=F
DIIS: error= 3.91D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358210886 IErMin= 5 ErrMin= 3.91D-06
ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.13D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-02 0.533D-02 0.110D+00 0.360D+00 0.525D+00
Coeff: -0.101D-02 0.533D-02 0.110D+00 0.360D+00 0.525D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.36D-07 MaxDP=1.95D-05 DE=-8.14D-08 OVMax= 3.42D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.57D-07 CP: 1.00D+00 1.10D+00 7.57D-01 8.23D-01 6.15D-01
E= -1732.79358211770 Delta-E= -0.000000008841 Rises=F Damp=F
DIIS: error= 1.41D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358211770 IErMin= 6 ErrMin= 1.41D-06
ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.796D-03-0.139D-01 0.179D-01 0.949D-01 0.298D+00 0.602D+00
Coeff: 0.796D-03-0.139D-01 0.179D-01 0.949D-01 0.298D+00 0.602D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.36D-08 MaxDP=6.32D-06 DE=-8.84D-09 OVMax= 9.20D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 5.09D-08 CP: 1.00D+00 1.10D+00 7.60D-01 8.35D-01 6.71D-01
CP: 6.32D-01
E= -1732.79358211885 Delta-E= -0.000000001149 Rises=F Damp=F
DIIS: error= 4.63D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358211885 IErMin= 7 ErrMin= 4.63D-07
ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.49D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.548D-03-0.878D-02 0.326D-02 0.325D-01 0.144D+00 0.365D+00
Coeff-Com: 0.464D+00
Coeff: 0.548D-03-0.878D-02 0.326D-02 0.325D-01 0.144D+00 0.365D+00
Coeff: 0.464D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.74D-08 MaxDP=1.68D-06 DE=-1.15D-09 OVMax= 2.69D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.86D-08 CP: 1.00D+00 1.10D+00 7.61D-01 8.35D-01 6.79D-01
CP: 6.74D-01 6.38D-01
E= -1732.79358211899 Delta-E= -0.000000000135 Rises=F Damp=F
DIIS: error= 9.62D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358211899 IErMin= 8 ErrMin= 9.62D-08
ErrMax= 9.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-12 BMatP= 1.86D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.142D-03-0.212D-02-0.785D-03 0.263D-02 0.273D-01 0.894D-01
Coeff-Com: 0.206D+00 0.677D+00
Coeff: 0.142D-03-0.212D-02-0.785D-03 0.263D-02 0.273D-01 0.894D-01
Coeff: 0.206D+00 0.677D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=7.52D-09 MaxDP=6.43D-07 DE=-1.35D-10 OVMax= 8.62D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358212 A.U. after 8 cycles
NFock= 8 Conv=0.75D-08 -V/T= 2.0079
KE= 1.719271681569D+03 PE=-9.668779744183D+03 EE= 3.424143663596D+03
Leave Link 502 at Thu Oct 20 16:31:26 2022, MaxMem= 27487764480 cpu:
560.5 elap: 70.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 280
Leave Link 701 at Thu Oct 20 16:31:30 2022, MaxMem= 27487764480 cpu:
28.6 elap: 3.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:31:30 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:31:53 2022, MaxMem= 27487764480 cpu:
182.2 elap: 22.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29043312D+01 1.34713962D-01-2.55731561D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000376 -0.000000167 -0.000000737
2 6 -0.001156171 0.001763400 0.001483396
3 6 0.001716528 -0.001787029 -0.003203092
4 6 -0.000004630 0.000001250 0.000002965
5 6 0.000001296 0.000000860 -0.000000189
6 6 -0.000002143 0.000002045 -0.000001072
7 1 -0.000001061 0.000000130 -0.000000201
8 1 -0.000004176 0.000002958 -0.000008086
9 1 0.000001898 0.000001157 -0.000000294
10 1 0.000000794 0.000002731 0.000000659
11 1 0.000000485 0.000000423 0.000002321
12 7 -0.000568545 -0.001649717 0.003784405
13 1 0.000003640 0.000013838 -0.000007119
14 6 -0.000110021 0.002302067 -0.003092920
15 7 0.000489399 -0.000368495 0.001810405
16 1 -0.000014706 -0.000023810 0.000037831
17 6 -0.000844920 -0.001188144 -0.001279740
18 6 0.000510089 0.000968748 0.000488307
19 6 -0.000007123 -0.000016514 -0.000007002
20 6 -0.000003229 -0.000001675 -0.000000805
21 1 0.000006113 0.000001559 -0.000002968
22 16 0.000000019 0.000012336 0.000002483
23 1 -0.000000387 0.000000113 0.000000366
24 1 -0.000001383 -0.000001501 0.000000475
25 8 0.000001508 -0.000024778 0.000011767
26 1 -0.000000324 0.000024900 -0.000010763
27 8 0.000003829 -0.000012149 -0.000005796
28 6 -0.000004216 0.000013750 0.000000760
29 6 0.000001730 -0.000009718 0.000012420
30 6 0.000009060 -0.000003889 -0.000014609
31 6 -0.000004996 -0.000010445 -0.000017764
32 1 0.000000835 0.000000856 -0.000003450
33 6 0.000000282 -0.000010551 -0.000000667
34 8 -0.000007986 -0.000008399 0.000016717
35 6 0.000003274 0.000024169 0.000008256
36 1 -0.000004145 0.000002088 -0.000005509
37 1 -0.000002666 0.000000607 0.000002386
38 6 -0.000001922 -0.000000900 0.000001660
39 6 -0.000018838 -0.000011002 -0.000005931
40 1 0.000000815 0.000004932 0.000000418
41 1 -0.000004572 -0.000002470 0.000000594
42 1 0.000000413 -0.000006852 -0.000000692
43 1 0.000003723 -0.000001045 0.000002014
44 8 0.000000963 -0.000000610 0.000003054
45 6 0.000003631 -0.000006928 -0.000006652
46 1 -0.000002386 -0.000001915 -0.000011190
47 8 0.000012330 0.000011592 0.000016391
48 8 -0.000002482 -0.000007805 -0.000002803
-------------------------------------------------------------------
Cartesian Forces: Max 0.003784405 RMS 0.000667463
Leave Link 716 at Thu Oct 20 16:31:53 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:31:53 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.424867 1.444145 -0.496096
2 6 0 3.152847 1.001134 -0.862556
3 6 0 2.535224 -0.018237 -0.132411
4 6 0 3.200420 -0.611346 0.945382
5 6 0 4.478334 -0.174743 1.299234
6 6 0 5.090917 0.855405 0.581619
7 1 0 4.899968 2.241292 -1.060012
8 1 0 2.621089 1.444616 -1.697334
9 1 0 2.716455 -1.410272 1.499370
10 1 0 4.992719 -0.638211 2.135654
11 1 0 6.084047 1.195436 0.859273
12 7 0 1.252958 -0.508709 -0.548615
13 1 0 1.219605 -1.494262 -0.777819
14 6 0 0.089788 0.069102 -0.086154
15 7 0 -1.052138 -0.647104 -0.344129
16 1 0 -0.982732 -1.570798 -0.749406
17 6 0 -2.334053 -0.208083 0.089194
18 6 0 -3.191604 0.628522 -0.698623
19 6 0 -2.905327 -0.593804 1.273781
20 6 0 -4.389574 0.868944 -0.091465
21 1 0 -2.906816 1.026520 -1.665074
22 16 0 -4.494791 0.067931 1.449538
23 1 0 -2.479720 -1.225407 2.040539
24 1 0 -5.220351 1.461384 -0.447717
25 8 0 0.065379 1.170039 0.479052
26 1 0 0.546755 2.731229 -0.355820
27 8 0 0.790052 3.682570 -0.366022
28 6 0 0.525268 4.274621 -1.563830
29 6 0 0.582700 5.665919 -1.656031
30 6 0 0.210280 3.534745 -2.723722
31 6 0 0.329281 6.318061 -2.865162
32 1 0 0.824719 6.227840 -0.758372
33 6 0 -0.047850 4.189989 -3.927643
34 8 0 0.188509 2.170393 -2.551019
35 6 0 0.009245 5.588588 -4.013754
36 1 0 0.392617 7.399990 -2.918369
37 1 0 -0.310704 3.636028 -4.819888
38 6 0 -0.115608 1.355987 -3.679092
39 6 0 -0.244466 6.283473 -5.342508
40 1 0 0.612378 1.501519 -4.485650
41 1 0 -0.065340 0.326512 -3.324656
42 1 0 -1.121280 1.563271 -4.063260
43 1 0 -0.854216 7.181674 -5.154692
44 8 0 -0.900757 5.440172 -6.274866
45 6 0 1.095953 6.784065 -6.001657
46 1 0 -0.213026 5.420898 -6.986919
47 8 0 1.768285 7.639827 -5.389950
48 8 0 1.334145 6.247433 -7.126143
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395918 0.000000
3 C 2.416936 1.397743 0.000000
4 C 2.793238 2.423013 1.398535 0.000000
5 C 2.418030 2.795163 2.418631 1.396030 0.000000
6 C 1.397035 2.421362 2.793681 2.420261 1.396937
7 H 1.085894 2.151607 3.399695 3.879126 3.403093
8 H 2.167162 1.084573 2.143898 3.398023 3.879576
9 H 3.879208 3.403529 2.152514 1.086005 2.161205
10 H 3.403641 3.880958 3.401142 2.151698 1.085814
11 H 2.156794 3.405052 3.879508 3.403995 2.156217
12 N 3.725238 2.446990 1.434571 2.456658 3.732175
13 H 4.357443 3.157785 2.079917 2.769944 4.083454
14 C 4.566367 3.294512 2.447432 3.347104 4.608481
15 N 5.864640 4.546136 3.648214 4.443913 5.788773
16 H 6.196465 4.871411 3.894502 4.614283 5.997428
17 C 6.982508 5.698605 4.878013 5.614807 6.919098
18 C 7.662695 6.357498 5.790981 6.715504 7.966469
19 C 7.811367 6.618854 5.648739 6.114597 7.395587
20 C 8.842452 7.582887 6.981519 7.802200 9.036765
21 H 7.436027 6.112626 5.749467 6.840717 8.048018
22 S 9.232538 8.043819 7.206324 7.741567 8.977665
23 H 7.825238 6.716491 5.597199 5.817252 7.075871
24 H 9.645355 8.396093 7.901750 8.783298 9.989657
25 O 4.475621 3.370594 2.808206 3.635832 4.685650
26 H 4.088523 3.168869 3.400513 4.461824 5.161511
27 O 4.270755 3.608248 4.098314 5.095819 5.590650
28 C 4.935436 4.255782 4.951516 6.109440 6.604597
29 C 5.825039 5.384746 6.200274 7.281749 7.617276
30 C 5.205350 4.306022 4.974328 6.292323 6.939796
31 C 6.792743 6.344499 7.244500 8.413107 8.758615
32 H 5.992795 5.722717 6.506238 7.437822 7.653477
33 C 6.270596 5.459672 6.227778 7.573008 8.176642
34 O 4.764124 3.606297 4.018313 5.388367 6.223079
35 C 7.003431 6.391950 7.271993 8.556624 9.023114
36 H 7.589370 7.265715 8.208680 9.327049 9.584250
37 H 6.776810 5.882120 6.589795 7.975369 8.654508
38 C 5.545733 4.329157 4.636200 6.020980 6.944867
39 C 8.289117 7.714584 8.636164 9.947026 10.398371
40 H 5.518596 4.453221 4.995767 6.376384 7.156840
41 H 5.423266 4.107771 4.131854 5.456921 6.502045
42 H 6.595347 5.369234 5.596675 6.963660 7.945611
43 H 9.082426 8.525143 9.410118 10.694958 11.144780
44 O 8.816160 8.088873 8.906736 10.274848 10.854901
45 C 8.361078 8.005216 9.098949 10.362540 10.638070
46 H 8.913776 8.268691 9.171769 10.533802 11.044473
47 O 8.330289 8.153930 9.320722 10.500920 10.637531
48 O 8.751095 8.370416 9.466441 10.755248 11.050668
6 7 8 9 10
6 C 0.000000
7 H 2.156872 0.000000
8 H 3.411869 2.496831 0.000000
9 H 3.407878 4.965087 4.287004 0.000000
10 H 2.157674 4.302606 4.965340 2.486426 0.000000
11 H 1.085827 2.485862 4.311660 4.305824 2.486445
12 N 4.227075 4.596163 2.647039 2.673739 4.605201
13 H 4.728220 5.251578 3.383293 2.726390 4.843298
14 C 5.106416 5.366995 3.300821 3.406143 5.429130
15 N 6.391531 6.654539 4.438361 4.264177 6.533735
16 H 6.674376 7.016742 4.793622 4.332060 6.700694
17 C 7.516892 7.723417 5.520554 5.379729 7.619356
18 C 8.383952 8.258642 5.954060 6.625181 8.753336
19 C 8.155931 8.625949 6.597269 5.685239 7.945056
20 C 9.504364 9.440181 7.215235 7.630284 9.760071
21 H 8.309070 7.923866 5.543787 6.897306 8.922977
22 S 9.657080 9.964078 7.901507 7.361361 9.538461
23 H 7.985786 8.723028 6.864326 5.227549 7.496078
24 H 10.380221 10.168777 7.940403 8.662012 10.741923
25 O 5.036422 5.185514 3.368041 3.837611 5.503887
26 H 5.004690 4.436935 2.785300 5.030046 6.109596
27 O 5.233386 4.410251 3.183320 5.755672 6.526097
28 C 6.094189 4.850388 3.524090 6.819274 7.601330
29 C 6.962194 5.542754 4.687871 8.036290 8.577132
30 C 6.474933 5.141413 3.351732 6.969118 7.993673
31 C 8.024592 6.385123 5.510596 9.191021 9.754257
32 H 6.989927 5.708871 5.194980 8.186380 8.537580
33 C 7.606564 6.041658 4.431092 8.273861 9.245670
34 O 5.964580 4.942264 2.678241 5.968025 7.275548
35 C 8.327296 6.621794 5.418490 9.311690 10.070911
36 H 8.783822 7.098019 6.474835 10.126074 10.550676
37 H 8.129308 6.575185 4.811240 8.634921 9.735244
38 C 6.746269 5.727072 3.380048 6.518377 7.992690
39 C 9.644973 7.819475 6.701733 10.713172 11.456907
40 H 6.793526 5.537661 3.436984 6.980411 8.222378
41 H 6.490431 5.783535 3.333951 5.833184 7.505307
42 H 7.788927 6.762740 4.429110 7.383294 8.980760
43 H 10.405361 8.618840 7.546184 11.438871 12.185499
44 O 10.194686 8.430655 7.022938 10.975042 11.933844
45 C 9.718450 7.715386 7.025877 11.226691 11.682928
46 H 10.308167 8.448718 7.198800 11.281128 12.125754
47 O 9.629533 7.596051 7.262460 11.413416 11.642921
48 O 10.129013 8.097050 7.361742 11.616829 12.106946
11 12 13 14 15
11 H 0.000000
12 N 5.312784 0.000000
13 H 5.794596 1.012405 0.000000
14 C 6.172001 1.378659 2.049145 0.000000
15 N 7.467815 2.318283 2.463043 1.372406 0.000000
16 H 7.757529 2.483276 2.203850 2.068689 1.011077
17 C 8.568972 3.655656 3.877429 2.445932 1.422608
18 C 9.422640 4.590200 4.896045 3.384613 2.515990
19 C 9.175077 4.540892 4.694140 3.355530 2.460647
20 C 10.521751 5.826241 6.125253 4.550216 3.674333
21 H 9.340047 4.572432 4.916189 3.519840 2.825905
22 S 10.655116 6.112426 6.328973 4.834948 3.947198
23 H 8.977415 4.598941 4.658372 3.577841 2.838849
24 H 11.382810 6.767214 7.093508 5.501523 4.672307
25 O 6.030720 2.298834 3.163932 1.237786 2.286587
26 H 5.873390 3.321609 4.299487 2.714490 3.737610
27 O 5.976083 4.220716 5.210920 3.691320 4.705340
28 C 6.800943 4.943727 5.863440 4.478789 5.310297
29 C 7.521754 6.308855 7.241899 5.833681 6.651920
30 C 7.267142 4.708268 5.485999 4.356830 4.974336
31 C 8.557454 7.268036 8.135236 6.843225 7.535081
32 H 7.456701 6.753404 7.732217 6.238754 7.138560
33 C 8.335590 5.931921 6.621068 5.635396 6.103084
34 O 6.880262 3.510023 4.199654 3.240483 3.787856
35 C 8.941442 7.122573 7.880547 6.774751 7.312765
36 H 9.228187 8.300810 9.185510 7.864799 8.571450
37 H 8.893941 6.153670 6.708207 5.940673 6.239179
38 C 7.684937 3.892294 4.280666 3.821972 4.001430
39 C 10.217645 8.447332 9.136358 8.146127 8.583066
40 H 7.655132 4.466722 4.805355 4.656231 4.953725
41 H 7.488341 3.184637 3.384181 3.252418 3.287133
42 H 8.734036 4.720471 5.061855 4.417760 4.326948
43 H 10.960944 9.208589 9.936278 8.784640 9.190781
44 O 10.849018 8.533324 9.099441 8.254073 8.500087
45 C 10.158061 9.107407 9.789508 9.005347 9.583538
46 H 10.911937 8.874745 9.403445 8.738076 9.036117
47 O 9.960360 9.492246 10.247165 9.394865 10.103877
48 O 10.575968 9.429524 10.012401 9.448897 9.961160
16 17 18 19 20
16 H 0.000000
17 C 2.094352 0.000000
18 C 3.117484 1.433862 0.000000
19 C 2.957055 1.370541 2.338037 0.000000
20 C 4.241674 2.327615 1.364396 2.491288 0.000000
21 H 3.359554 2.220306 1.083297 3.355938 2.167867
22 S 4.455934 2.568172 2.574326 1.730659 1.739937
23 H 3.184974 2.205428 3.383318 1.080731 3.546729
24 H 5.219440 3.377294 2.207357 3.542131 1.080783
25 O 3.181168 2.794366 3.505438 3.545114 4.501417
26 H 4.582758 4.139643 4.302815 5.062442 5.282550
27 O 5.557663 5.010432 5.029057 5.884909 5.900882
28 C 6.091491 5.568019 5.278045 6.597165 6.158098
29 C 7.459398 6.786542 6.366897 7.741723 7.083951
30 C 5.602479 5.328685 4.911209 6.536968 5.932448
31 C 8.272357 7.642782 7.032878 8.681441 7.723592
32 H 8.005355 7.219231 6.891065 8.036026 7.506756
33 C 6.645439 6.380026 5.744023 7.622641 6.678037
34 O 4.314409 4.357888 4.151374 5.642845 5.357427
35 C 7.930750 7.478410 6.770361 8.641454 7.550431
36 H 9.331186 8.623395 7.976634 9.609959 8.574107
37 H 6.643153 6.555167 5.859138 7.858521 6.830222
38 C 4.230961 4.644114 4.344440 6.009590 5.601346
39 C 9.128592 8.718374 7.888584 9.907189 8.606539
40 H 5.093430 5.703805 5.438196 7.066518 6.687940
41 H 3.327658 4.133670 4.093995 5.482530 5.426487
42 H 4.563246 4.674547 4.059653 6.026592 5.190279
43 H 9.799430 9.181327 8.262187 10.295163 8.830945
44 O 8.926988 8.628927 7.713263 9.869612 8.444076
45 C 10.085178 9.887039 9.186731 11.107439 10.000502
46 H 9.401214 9.287387 8.448754 10.567132 9.258030
47 O 10.674191 10.413447 9.786084 11.577593 10.575351
48 O 10.351591 10.353282 9.662690 11.633330 10.543994
21 22 23 24 25
21 H 0.000000
22 S 3.625101 0.000000
23 H 4.357195 2.466276 0.000000
24 H 2.650190 2.463275 4.573983 0.000000
25 O 3.667672 4.790787 3.828045 5.374265 0.000000
26 H 4.067841 5.980774 5.527844 5.905968 1.834679
27 O 4.733812 6.655181 6.369551 6.408220 2.748111
28 C 4.726480 7.209550 7.229919 6.494009 3.744769
29 C 5.805242 8.170860 8.398418 7.267293 5.003913
30 C 4.138625 7.181406 7.252126 6.242658 3.983791
31 C 6.317669 8.997356 9.426574 7.760784 6.144553
32 H 6.465307 8.433062 8.619983 7.704445 5.262050
33 C 4.827053 8.104364 8.417820 6.805140 5.343396
34 O 3.416780 6.508310 6.303436 5.846567 3.193306
35 C 5.901879 8.978393 9.448806 7.556395 6.301748
36 H 7.285474 9.834859 10.355606 8.536778 7.103650
37 H 4.847905 8.339280 8.683527 6.924564 5.856731
38 C 3.457696 6.865798 6.705729 6.042458 4.166233
39 C 6.946019 10.140518 10.765176 8.483569 7.754597
40 H 4.534975 7.960201 7.719348 7.094169 5.005732
41 H 3.364255 6.517655 6.084653 6.011560 3.898310
42 H 3.037686 6.633819 6.846784 5.466710 4.711199
43 H 7.367260 10.367014 11.184481 8.598864 8.290023
44 O 6.689901 10.071964 10.773533 8.273168 8.048780
45 C 8.244843 11.484040 11.900168 9.953536 8.635911
46 H 7.408718 10.870214 11.437056 9.138501 8.595815
47 O 8.914433 11.972398 12.322747 10.556508 8.899620
48 O 8.664119 12.070834 12.426462 10.510426 9.231939
26 27 28 29 30
26 H 0.000000
27 O 0.982012 0.000000
28 C 1.960053 1.362123 0.000000
29 C 3.210023 2.375035 1.395533 0.000000
30 C 2.523056 2.432435 1.411376 2.412585 0.000000
31 C 4.382859 3.661123 2.430539 1.396963 2.789447
32 H 3.530666 2.575565 2.133893 1.086333 3.390117
33 C 3.903774 3.693873 2.433770 2.781400 1.394776
34 O 2.293856 2.724472 2.348558 3.629752 1.375412
35 C 4.672676 4.189094 2.827528 2.427692 2.433695
36 H 5.328015 4.526770 3.408857 2.153284 3.874436
37 H 4.634846 4.588110 3.421778 3.863757 2.162312
38 C 3.657069 4.148451 3.661077 4.812061 2.401234
39 C 6.173453 5.709670 4.348147 3.828274 3.823655
40 H 4.309523 4.664749 4.029232 5.034864 2.720308
41 H 3.869278 4.555034 4.363128 5.631477 3.275644
42 H 4.229844 4.670567 4.038526 5.052725 2.730225
43 H 6.693157 6.154568 4.821641 4.074662 4.510306
44 O 6.668490 6.392373 5.058252 4.856464 4.180392
45 C 6.971555 6.439972 5.130039 4.516431 4.699719
46 H 7.196044 6.918398 5.591862 5.395515 4.680984
47 O 7.136451 6.469674 5.244893 4.386807 5.136911
48 O 7.669481 7.250779 5.956979 5.552022 5.291792
31 32 33 34 35
31 C 0.000000
32 H 2.166140 0.000000
33 C 2.408274 3.867621 0.000000
34 O 4.161929 4.481208 2.455550 0.000000
35 C 1.397790 3.416306 1.402411 3.722337 0.000000
36 H 1.085087 2.495242 3.393635 5.246456 2.151283
37 H 3.379916 4.950008 1.082620 2.746828 2.136519
38 C 5.048028 5.757584 2.845687 1.424182 4.247647
39 C 2.543152 4.707499 2.534399 4.989720 1.520796
40 H 5.089715 6.022939 2.824029 2.090419 4.158195
41 H 6.022085 6.496436 3.910287 2.015651 5.307529
42 H 5.113472 6.038825 2.840826 2.090698 4.181354
43 H 2.718169 4.801692 3.332575 5.742763 2.141314
44 O 3.729580 5.833472 2.792824 5.073952 2.441876
45 C 3.262292 5.279677 3.512699 5.832352 2.561613
46 H 4.252985 6.365757 3.301756 5.514002 2.986174
47 O 3.192547 4.933106 4.163902 6.361599 3.032444
48 O 4.378436 6.388145 4.046405 6.234300 3.446216
36 37 38 39 40
36 H 0.000000
37 H 4.275260 0.000000
38 C 6.112853 2.556964 0.000000
39 C 2.743890 2.699349 5.202276 0.000000
40 H 6.107096 2.349451 1.096211 4.933099 0.000000
41 H 7.099921 3.639892 1.089940 6.291994 1.785455
42 H 6.137586 2.350711 1.096326 4.968459 1.785441
43 H 2.569707 3.602652 6.054880 1.101742 5.904462
44 O 4.096313 2.391664 4.902557 1.418157 4.582996
45 C 3.221912 3.644914 6.027124 1.575371 5.517011
46 H 4.564725 2.809150 5.241632 1.857179 4.722199
47 O 2.838784 4.547260 6.779583 2.427573 6.311316
48 O 4.463208 3.852762 6.157125 2.382155 5.478764
41 42 43 44 45
41 H 0.000000
42 H 1.786090 0.000000
43 H 7.138949 5.729659 0.000000
44 O 5.962480 4.468802 2.071180 0.000000
45 C 7.086249 5.994180 2.163007 2.422301 0.000000
46 H 6.275886 4.924834 2.620785 0.990134 2.131289
47 O 7.817429 6.858151 2.672594 3.570063 1.248417
48 O 7.174062 6.111607 3.090040 2.524110 1.268533
46 47 48
46 H 0.000000
47 O 3.376322 0.000000
48 O 1.759626 2.267511 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.12D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.801841 4.431439 0.101708
2 6 0 1.085370 3.175886 -0.438463
3 6 0 2.413866 2.767983 -0.588121
4 6 0 3.456520 3.625588 -0.223037
5 6 0 3.168181 4.885987 0.303418
6 6 0 1.841145 5.289421 0.469704
7 1 0 -0.231004 4.743565 0.224075
8 1 0 0.292017 2.496991 -0.731707
9 1 0 4.485444 3.303620 -0.353652
10 1 0 3.979936 5.550050 0.584607
11 1 0 1.618324 6.269208 0.881272
12 7 0 2.699959 1.500830 -1.196782
13 1 0 3.263438 1.541091 -2.036921
14 6 0 2.784860 0.353557 -0.437008
15 7 0 3.317150 -0.731131 -1.087867
16 1 0 3.700759 -0.618838 -2.016582
17 6 0 3.502306 -1.984783 -0.441425
18 6 0 2.510212 -3.019870 -0.423990
19 6 0 4.670651 -2.354189 0.172491
20 6 0 2.941741 -4.147473 0.211517
21 1 0 1.526715 -2.905943 -0.863634
22 16 0 4.572632 -3.967751 0.790545
23 1 0 5.571703 -1.769150 0.290019
24 1 0 2.411446 -5.074700 0.376224
25 8 0 2.373212 0.287872 0.728473
26 1 0 0.605450 0.491291 1.175338
27 8 0 -0.128701 0.630565 1.812498
28 6 0 -1.317181 0.152329 1.349699
29 6 0 -2.393576 0.051773 2.232182
30 6 0 -1.509804 -0.231463 0.005235
31 6 0 -3.634940 -0.422999 1.801933
32 1 0 -2.236497 0.348180 3.265423
33 6 0 -2.749134 -0.710529 -0.418981
34 8 0 -0.404687 -0.088117 -0.800944
35 6 0 -3.826657 -0.811388 0.472944
36 1 0 -4.462646 -0.480382 2.501236
37 1 0 -2.904893 -1.027608 -1.442340
38 6 0 -0.523894 -0.449283 -2.173402
39 6 0 -5.179187 -1.306423 -0.015340
40 1 0 -1.290679 0.148747 -2.679444
41 1 0 0.449504 -0.246289 -2.619786
42 1 0 -0.765896 -1.512382 -2.288228
43 1 0 -5.601378 -1.977063 0.750057
44 8 0 -5.088041 -1.986451 -1.256478
45 6 0 -6.204382 -0.122452 -0.185575
46 1 0 -5.665674 -1.398654 -1.805295
47 8 0 -6.522523 0.530505 0.829797
48 8 0 -6.611206 0.022592 -1.378316
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1725907 0.0860562
0.0639713
Leave Link 202 at Thu Oct 20 16:31:53 2022, MaxMem= 27487764480 cpu:
0.1 elap: 0.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.5539805862 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii :UFF (Universal Force Field).
Polarization charges :Total charges.
Charge compensation :None.
Solution method :On-the-fly selection.
Cavity type :Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm :GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3897
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.31D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 288
GePol: Fraction of low-weight points (<1% of avg) = 7.39%
GePol: Cavity surface area = 491.876 Ang**2
GePol: Cavity volume = 542.374 Ang**3
Leave Link 301 at Thu Oct 20 16:31:53 2022, MaxMem= 27487764480 cpu:
1.2 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 517 523 523 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:31:54 2022, MaxMem= 27487764480 cpu:
5.6 elap: 0.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:31:54 2022, MaxMem= 27487764480 cpu:
2.2 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000039 -0.000022 0.000354 Ang= -0.04 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:31:56 2022, MaxMem= 27487764480 cpu:
9.2 elap: 1.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45559827.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766.
Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3173 219.
Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766.
Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2483 799.
E= -1732.79356455098
DIIS: error= 1.27D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79356455098 IErMin= 1 ErrMin= 1.27D-04
ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-06 BMatP= 8.48D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=9.60D-06 MaxDP=5.25D-04 OVMax= 9.30D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 9.60D-06 CP: 1.00D+00
E= -1732.79358175278 Delta-E= -0.000017201808 Rises=F Damp=F
DIIS: error= 1.36D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358175278 IErMin= 2 ErrMin= 1.36D-05
ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 8.48D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.772D-01 0.108D+01
Coeff: -0.772D-01 0.108D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.55D-06 MaxDP=6.49D-05 DE=-1.72D-05 OVMax= 1.40D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.24D-06 CP: 1.00D+00 1.10D+00
E= -1732.79358188945 Delta-E= -0.000000136662 Rises=F Damp=F
DIIS: error= 1.42D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358188945 IErMin= 2 ErrMin= 1.36D-05
ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.17D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.514D-01 0.640D+00 0.412D+00
Coeff: -0.514D-01 0.640D+00 0.412D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=7.53D-07 MaxDP=6.13D-05 DE=-1.37D-07 OVMax= 1.15D-04
Cycle 4 Pass 1 IDiag 1:
RMSU= 5.21D-07 CP: 1.00D+00 1.10D+00 5.66D-01
E= -1732.79358199405 Delta-E= -0.000000104605 Rises=F Damp=F
DIIS: error= 4.67D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358199405 IErMin= 4 ErrMin= 4.67D-06
ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 1.17D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.108D-01 0.124D+00 0.219D+00 0.668D+00
Coeff: -0.108D-01 0.124D+00 0.219D+00 0.668D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.10D-07 MaxDP=1.75D-05 DE=-1.05D-07 OVMax= 3.66D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.61D-07 CP: 1.00D+00 1.11D+00 6.45D-01 8.41D-01
E= -1732.79358200078 Delta-E= -0.000000006730 Rises=F Damp=F
DIIS: error= 1.40D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358200078 IErMin= 5 ErrMin= 1.40D-06
ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 9.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-02 0.127D-01 0.883D-01 0.381D+00 0.520D+00
Coeff: -0.167D-02 0.127D-01 0.883D-01 0.381D+00 0.520D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.30D-08 MaxDP=6.02D-06 DE=-6.73D-09 OVMax= 1.02D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.56D-08 CP: 1.00D+00 1.11D+00 6.61D-01 8.80D-01 6.60D-01
E= -1732.79358200189 Delta-E= -0.000000001108 Rises=F Damp=F
DIIS: error= 3.73D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358200189 IErMin= 6 ErrMin= 3.73D-07
ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.44D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.944D-03-0.160D-01 0.979D-02 0.922D-01 0.286D+00 0.627D+00
Coeff: 0.944D-03-0.160D-01 0.979D-02 0.922D-01 0.286D+00 0.627D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.86D-08 MaxDP=1.83D-06 DE=-1.11D-09 OVMax= 3.84D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.48D-08 CP: 1.00D+00 1.11D+00 6.64D-01 8.94D-01 6.98D-01
CP: 6.05D-01
E= -1732.79358200201 Delta-E= -0.000000000119 Rises=F Damp=F
DIIS: error= 1.67D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358200201 IErMin= 7 ErrMin= 1.67D-07
ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.635D-03-0.999D-02 0.689D-03 0.319D-01 0.137D+00 0.367D+00
Coeff-Com: 0.473D+00
Coeff: 0.635D-03-0.999D-02 0.689D-03 0.319D-01 0.137D+00 0.367D+00
Coeff: 0.473D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.25D-09 MaxDP=4.85D-07 DE=-1.19D-10 OVMax= 1.10D-06

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358200 A.U. after 7 cycles
NFock= 7 Conv=0.83D-08 -V/T= 2.0079
KE= 1.719271887045D+03 PE=-9.668744122516D+03 EE= 3.424124672883D+03
Leave Link 502 at Thu Oct 20 16:33:00 2022, MaxMem= 27487764480 cpu:
503.3 elap: 63.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 280
Leave Link 701 at Thu Oct 20 16:33:03 2022, MaxMem= 27487764480 cpu:
26.1 elap: 3.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:33:03 2022, MaxMem= 27487764480 cpu:
0.2 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:33:30 2022, MaxMem= 27487764480 cpu:
212.0 elap: 26.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29040126D+01 1.27403270D-01-2.55519023D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000625 -0.000001136 -0.000000942
2 6 -0.001160836 0.001764740 0.001489818
3 6 0.001729630 -0.001789942 -0.003217182
4 6 -0.000004998 0.000000200 0.000001487
5 6 0.000000539 0.000000555 0.000000232
6 6 -0.000003301 0.000004157 -0.000002248
7 1 -0.000001601 0.000000358 -0.000000253
8 1 -0.000005058 0.000003080 -0.000010665
9 1 0.000002256 0.000000599 -0.000000927
10 1 0.000001062 0.000003285 0.000000985
11 1 0.000000386 -0.000000638 0.000002766
12 7 -0.000570293 -0.001663822 0.003814495
13 1 -0.000001366 0.000021432 -0.000018305
14 6 -0.000103851 0.002329731 -0.003118009
15 7 0.000497726 -0.000384585 0.001830391
16 1 -0.000013773 -0.000027877 0.000039971
17 6 -0.000859773 -0.001194960 -0.001294600
18 6 0.000517499 0.000962676 0.000489188
19 6 -0.000002562 -0.000005637 -0.000000275
20 6 0.000000545 0.000013883 0.000013407
21 1 0.000004442 -0.000000097 -0.000003698
22 16 -0.000007233 -0.000002962 -0.000012518
23 1 0.000000960 0.000001670 0.000001040
24 1 -0.000000184 0.000001503 0.000001285
25 8 -0.000006110 -0.000020839 0.000012932
26 1 -0.000008778 0.000016394 -0.000007999
27 8 0.000010973 -0.000013922 -0.000007435
28 6 -0.000003977 0.000020849 0.000005605
29 6 -0.000001643 -0.000013551 0.000012634
30 6 0.000016510 0.000000167 -0.000021071
31 6 -0.000005235 -0.000005549 -0.000017935
32 1 0.000001311 0.000000486 -0.000003037
33 6 -0.000005088 -0.000015082 -0.000000463
34 8 -0.000011662 -0.000018157 0.000020066
35 6 0.000011258 0.000032411 0.000010670
36 1 0.000000914 0.000001978 -0.000008914
37 1 -0.000000704 0.000005143 0.000003020
38 6 0.000000072 0.000001251 0.000008375
39 6 -0.000058175 -0.000033320 -0.000011442
40 1 0.000001249 0.000007177 -0.000001034
41 1 -0.000008683 -0.000004030 -0.000002075
42 1 0.000002406 -0.000011503 -0.000002881
43 1 0.000003491 -0.000002356 -0.000000251
44 8 0.000018202 0.000011762 0.000009350
45 6 0.000011608 -0.000013604 -0.000013660
46 1 -0.000006705 0.000001353 -0.000002889
47 8 0.000023131 0.000036269 0.000032562
48 8 -0.000005208 -0.000019543 -0.000019570
-------------------------------------------------------------------
Cartesian Forces: Max 0.003814495 RMS 0.000672240
Leave Link 716 at Thu Oct 20 16:33:30 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:33:30 2022, MaxMem= 27487764480 cpu:
2.5 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.424223 1.445655 -0.495695
2 6 0 3.152406 1.002303 -0.862439
3 6 0 2.535114 -0.017580 -0.132736
4 6 0 3.200431 -0.610887 0.944864
5 6 0 4.478142 -0.173919 1.299012
6 6 0 5.090384 0.856755 0.581865
7 1 0 4.899082 2.243191 -1.059264
8 1 0 2.620547 1.445852 -1.697125
9 1 0 2.716728 -1.410231 1.498475
10 1 0 4.992633 -0.637510 2.135298
11 1 0 6.083354 1.197060 0.859755
12 7 0 1.253055 -0.508299 -0.549270
13 1 0 1.220036 -1.493712 -0.779112
14 6 0 0.089722 0.068961 -0.086651
15 7 0 -1.052085 -0.647300 -0.345161
16 1 0 -0.982295 -1.571891 -0.748337
17 6 0 -2.333853 -0.209173 0.089584
18 6 0 -3.191864 0.628435 -0.696649
19 6 0 -2.904775 -0.597177 1.273594
20 6 0 -4.389696 0.867631 -0.088738
21 1 0 -2.907331 1.028183 -1.662453
22 16 0 -4.494429 0.063760 1.450813
23 1 0 -2.478858 -1.230030 2.039150
24 1 0 -5.220691 1.460513 -0.443743
25 8 0 0.064921 1.169741 0.478881
26 1 0 0.545239 2.731315 -0.356095
27 8 0 0.788123 3.682752 -0.366059
28 6 0 0.524298 4.274861 -1.564042
29 6 0 0.582661 5.666117 -1.656218
30 6 0 0.209136 3.535179 -2.724025
31 6 0 0.330040 6.318401 -2.865434
32 1 0 0.824740 6.227878 -0.758479
33 6 0 -0.048068 4.190602 -3.928057
34 8 0 0.186219 2.170845 -2.551234
35 6 0 0.009989 5.589170 -4.014144
36 1 0 0.393918 7.400309 -2.918543
37 1 0 -0.311099 3.636805 -4.820348
38 6 0 -0.117561 1.356535 -3.679495
39 6 0 -0.242443 6.284269 -5.342998
40 1 0 0.610983 1.501811 -4.485591
41 1 0 -0.067929 0.327048 -3.325014
42 1 0 -1.122922 1.564199 -4.064265
43 1 0 -0.850289 7.183777 -5.155305
44 8 0 -0.900577 5.442107 -6.275142
45 6 0 1.098974 6.781864 -6.002353
46 1 0 -0.212946 5.421281 -6.987232
47 8 0 1.773136 7.636438 -5.390931
48 8 0 1.335925 6.244407 -7.126709
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395915 0.000000
3 C 2.416926 1.397740 0.000000
4 C 2.793251 2.423022 1.398529 0.000000
5 C 2.418037 2.795164 2.418616 1.396033 0.000000
6 C 1.397036 2.421354 2.793658 2.420262 1.396936
7 H 1.085893 2.151608 3.399689 3.879138 3.403098
8 H 2.167182 1.084579 2.143886 3.398022 3.879582
9 H 3.879219 3.403534 2.152512 1.086003 2.161211
10 H 3.403645 3.880960 3.401131 2.151704 1.085814
11 H 2.156794 3.405045 3.879484 3.403992 2.156209
12 N 3.725200 2.446943 1.434566 2.456671 3.732176
13 H 4.357409 3.157703 2.079951 2.770096 4.083589
14 C 4.566235 3.294391 2.447357 3.347047 4.608392
15 N 5.864561 4.546044 3.648242 4.444027 5.788852
16 H 6.196761 4.871884 3.894485 4.613637 5.996860
17 C 6.982306 5.698514 4.877805 5.614373 6.918616
18 C 7.662442 6.357439 5.790822 6.715052 7.965892
19 C 7.811386 6.618943 5.648547 6.114064 7.395083
20 C 8.842222 7.582879 6.981298 7.801562 9.035996
21 H 7.435542 6.112373 5.749249 6.840278 8.047393
22 S 9.232599 8.044009 7.206158 7.740930 8.977002
23 H 7.825424 6.716670 5.597056 5.816796 7.075523
24 H 9.645066 8.396072 7.901519 8.782609 9.988790
25 O 4.475427 3.370421 2.808142 3.635822 4.685569
26 H 4.088878 3.169099 3.400870 4.462382 5.162121
27 O 4.271139 3.608467 4.098643 5.096380 5.591298
28 C 4.935097 4.255448 4.951472 6.109569 6.604666
29 C 5.823805 5.383757 6.199797 7.281424 7.616704
30 C 5.205624 4.306252 4.974640 6.292730 6.940220
31 C 6.791292 6.343393 7.243939 8.412642 8.757830
32 H 5.991243 5.721492 6.505589 7.437338 7.652688
33 C 6.270344 5.459515 6.227848 7.573137 8.176666
34 O 4.765691 3.607740 4.019408 5.389453 6.224381
35 C 7.002404 6.391196 7.271673 8.556366 9.022595
36 H 7.587585 7.264386 8.207955 9.326398 9.583193
37 H 6.776948 5.882305 6.590081 7.975676 8.654768
38 C 5.547281 4.330586 4.637281 6.022003 6.946100
39 C 8.287720 7.713597 8.635679 9.946546 10.397520
40 H 5.519350 4.453715 4.995816 6.376408 7.157138
41 H 5.425473 4.109843 4.133429 5.458366 6.503795
42 H 6.596936 5.370834 5.598229 6.965182 7.947183
43 H 9.080665 8.524136 9.409926 10.694727 11.143881
44 O 8.816299 8.089245 8.907374 10.275480 10.855329
45 C 8.357971 8.002414 9.096556 10.360150 10.635395
46 H 8.913415 8.268376 9.171540 10.533581 11.044202
47 O 8.325706 8.149931 9.317361 10.497516 10.633630
48 O 8.748482 8.367816 9.463942 10.752755 11.048132
6 7 8 9 10
6 C 0.000000
7 H 2.156874 0.000000
8 H 3.411880 2.496865 0.000000
9 H 3.407879 4.965097 4.286994 0.000000
10 H 2.157670 4.302606 4.965346 2.486441 0.000000
11 H 1.085826 2.485864 4.311677 4.305821 2.486429
12 N 4.227047 4.596118 2.646944 2.673775 4.605219
13 H 4.728271 5.251505 3.383078 2.726620 4.843486
14 C 5.106286 5.366861 3.300687 3.406140 5.429060
15 N 6.391517 6.654418 4.438167 4.264388 6.533865
16 H 6.674218 7.017273 4.794523 4.330942 6.699864
17 C 7.516505 7.723296 5.520645 5.379208 7.618781
18 C 8.383458 8.258471 5.954263 6.624665 8.752631
19 C 8.155671 8.626129 6.597600 5.684445 7.944382
20 C 9.503775 9.440100 7.215591 7.629492 9.759092
21 H 8.308417 7.923394 5.543743 6.896909 8.922269
22 S 9.656736 9.964359 7.902062 7.360414 9.537538
23 H 7.985723 8.723384 6.864694 5.226750 7.495565
24 H 10.379531 10.168642 7.940794 8.661178 10.740817
25 O 5.036253 5.185297 3.367858 3.837695 5.503837
26 H 5.005206 4.437191 2.785261 5.030625 6.110265
27 O 5.233954 4.410539 3.183275 5.756255 6.526818
28 C 6.094055 4.849868 3.523530 6.819533 7.601482
29 C 6.961217 5.541144 4.686714 8.036232 8.576664
30 C 6.475295 5.141620 3.351822 6.969547 7.994135
31 C 8.023361 6.383239 5.509365 9.190850 9.753553
32 H 6.988648 5.706880 5.193626 8.186218 8.536910
33 C 7.606419 6.041248 4.430825 8.274096 9.245735
34 O 5.966068 4.943914 2.679752 5.968896 7.276817
35 C 8.326432 6.620433 5.417626 9.311660 10.070448
36 H 8.782240 7.095724 6.473430 10.125764 10.549693
37 H 8.129489 6.575249 4.811376 8.635266 9.735520
38 C 6.747715 5.728741 3.381568 6.519168 7.993880
39 C 9.643700 7.817671 6.700700 10.712972 11.456089
40 H 6.794133 5.538696 3.437590 6.980200 8.222635
41 H 6.492494 5.785881 3.336113 5.834251 7.506975
42 H 7.790518 6.764289 4.430680 7.384729 8.982323
43 H 10.403746 8.616392 7.545164 11.439115 12.184629
44 O 10.194882 8.430569 7.023290 10.975816 11.934286
45 C 9.715461 7.711971 7.023047 11.224525 11.680285
46 H 10.307833 8.448307 7.198468 11.280946 12.125492
47 O 9.625099 7.590915 7.258489 11.410368 11.639051
48 O 10.126444 8.094425 7.359128 11.614383 12.104424
11 12 13 14 15
11 H 0.000000
12 N 5.312756 0.000000
13 H 5.794652 1.012401 0.000000
14 C 6.171864 1.378619 2.049161 0.000000
15 N 7.467796 2.318330 2.463181 1.372436 0.000000
16 H 7.757347 2.483475 2.203933 2.068682 1.011084
17 C 8.568549 3.655616 3.877474 2.445840 1.422634
18 C 9.422070 4.590337 4.896445 3.384364 2.515890
19 C 9.174802 4.540736 4.693767 3.355744 2.460760
20 C 10.521071 5.826312 6.125492 4.550062 3.674291
21 H 9.339297 4.572611 4.916849 3.519316 2.825675
22 S 10.654727 6.112377 6.328775 4.835107 3.947260
23 H 8.977372 4.598694 4.657676 3.578269 2.839048
24 H 11.382001 6.767330 7.093863 5.501311 4.672245
25 O 6.030535 2.298821 3.163988 1.237803 2.286566
26 H 5.873921 3.321660 4.299436 2.714447 3.737192
27 O 5.976684 4.220739 5.210848 3.691249 4.704908
28 C 6.800790 4.943630 5.863157 4.478966 5.310210
29 C 7.520652 6.308580 7.241458 5.833925 6.652105
30 C 7.267511 4.708401 5.485831 4.357140 4.974214
31 C 8.556038 7.267765 8.134737 6.843602 7.535453
32 H 7.455256 6.753022 7.731729 6.238899 7.138724
33 C 8.335392 5.932015 6.620828 5.635895 6.103318
34 O 6.881809 3.510529 4.199782 3.240586 3.787097
35 C 8.940430 7.122478 7.880156 6.775269 7.313207
36 H 9.226349 8.300461 9.184947 7.865164 8.571887
37 H 8.894096 6.153907 6.708067 5.941217 6.239385
38 C 7.686453 3.892879 4.280805 3.822217 4.000809
39 C 10.216141 8.447208 9.135912 8.146752 8.583738
40 H 7.655876 4.466254 4.804383 4.655690 4.952539
41 H 7.490493 3.185523 3.384618 3.252454 3.285946
42 H 8.735627 4.721833 5.062855 4.419011 4.327527
43 H 10.958884 9.209107 9.936606 8.786096 9.192605
44 O 10.849077 8.534113 9.099941 8.255229 8.501089
45 C 10.154930 9.105292 9.786831 9.004287 9.582451
46 H 10.911582 8.874482 9.402729 8.738246 9.035980
47 O 9.955634 9.489411 10.243751 9.393401 10.102574
48 O 10.573429 9.427015 10.009191 9.447305 9.959298
16 17 18 19 20
16 H 0.000000
17 C 2.094236 0.000000
18 C 3.118702 1.433852 0.000000
19 C 2.955368 1.370540 2.338034 0.000000
20 C 4.242254 2.327615 1.364394 2.491305 0.000000
21 H 3.361808 2.220261 1.083298 3.355916 2.167894
22 S 4.454963 2.568175 2.574321 1.730677 1.739941
23 H 3.182240 2.205444 3.383322 1.080733 3.546743
24 H 5.220369 3.377295 2.207364 3.542147 1.080783
25 O 3.181080 2.794114 3.504502 3.545794 4.500786
26 H 4.583099 4.139356 4.301631 5.063333 5.281892
27 O 5.558038 5.010132 5.027767 5.885894 5.900137
28 C 6.092595 5.568669 5.278131 6.599051 6.158984
29 C 7.460704 6.787703 6.367579 7.744343 7.085676
30 C 5.604018 5.329480 4.911844 6.538635 5.933785
31 C 8.274119 7.644454 7.034427 8.684515 7.726374
32 H 8.006365 7.220217 6.891349 8.038655 7.508072
33 C 6.647536 6.381557 5.745824 7.625010 6.680737
34 O 4.315546 4.357657 4.150899 5.643182 5.357355
35 C 7.932901 7.480304 6.772483 8.644472 7.553739
36 H 9.332960 8.625183 7.978279 9.613281 8.577100
37 H 6.645472 6.556715 5.861228 7.860654 6.833112
38 C 4.232627 4.644281 4.344978 6.009878 5.602116
39 C 9.131131 8.720764 7.891521 9.910681 8.610861
40 H 5.094434 5.703662 5.438798 7.066436 6.688894
41 H 3.328859 4.132968 4.093667 5.481704 5.426176
42 H 4.566204 4.676073 4.061652 6.028207 5.192479
43 H 9.803088 9.185071 8.266505 10.300238 8.836923
44 O 8.930197 8.631395 7.716283 9.872850 8.448158
45 C 10.085712 9.887901 9.188388 11.109440 10.003724
46 H 9.403200 9.288787 8.450843 10.569249 9.261220
47 O 10.674241 10.414270 9.787728 11.579774 10.578776
48 O 10.351439 10.353301 9.663627 11.634255 10.546350
21 22 23 24 25
21 H 0.000000
22 S 3.625109 0.000000
23 H 4.357175 2.466284 0.000000
24 H 2.650245 2.463274 4.573995 0.000000
25 O 3.666010 4.791191 3.829380 5.373405 0.000000
26 H 4.065399 5.981557 5.529432 5.904962 1.834777
27 O 4.731147 6.656086 6.371312 6.407045 2.748121
28 C 4.725113 7.211820 7.232273 6.494654 3.745175
29 C 5.804354 8.174160 8.401517 7.268845 5.004408
30 C 4.138155 7.183560 7.253989 6.243953 3.984306
31 C 6.317765 9.001446 9.429934 7.763652 6.145196
32 H 6.463927 8.436283 8.623275 7.705457 5.262427
33 C 4.827965 8.107601 8.420187 6.808074 5.344106
34 O 3.415503 6.508814 6.303984 5.846433 3.193512
35 C 5.902865 8.982521 9.451889 7.559999 6.302511
36 H 7.285603 9.839317 10.359262 8.539886 7.104274
37 H 4.849498 8.342324 8.685504 6.927844 5.857442
38 C 3.458192 6.866462 6.705888 6.043413 4.166567
39 C 6.947984 10.145442 10.768581 8.488479 7.755459
40 H 4.535744 7.960787 7.718959 7.095539 5.005441
41 H 3.364209 6.517035 6.083693 6.011441 3.898384
42 H 3.039758 6.635847 6.848208 5.469063 4.712403
43 H 7.370399 10.373775 11.189485 8.605521 8.291580
44 O 6.692286 10.076347 10.776633 8.277783 8.049977
45 C 8.245609 11.487766 11.901978 9.957565 8.635484
46 H 7.410283 10.873580 11.438962 9.142343 8.596257
47 O 8.915008 11.976531 12.324764 10.560793 8.898925
48 O 8.664428 12.073414 12.427097 10.513653 9.231072
26 27 28 29 30
26 H 0.000000
27 O 0.982000 0.000000
28 C 1.960130 1.362116 0.000000
29 C 3.210106 2.374966 1.395527 0.000000
30 C 2.523143 2.432490 1.411389 2.412598 0.000000
31 C 4.382953 3.661060 2.430517 1.396959 2.789434
32 H 3.530720 2.575461 2.133886 1.086330 3.390128
33 C 3.903901 3.693908 2.433777 2.781405 1.394786
34 O 2.293830 2.724544 2.348559 3.629759 1.375423
35 C 4.672809 4.189086 2.827529 2.427692 2.433711
36 H 5.328090 4.526677 3.408826 2.153256 3.874431
37 H 4.634952 4.588146 3.421773 3.863758 2.162300
38 C 3.657090 4.148543 3.661114 4.812116 2.401279
39 C 6.173583 5.709631 4.348117 3.828218 3.823669
40 H 4.309146 4.664593 4.028991 5.034640 2.720144
41 H 3.869232 4.555106 4.363140 5.631501 3.275676
42 H 4.230301 4.670877 4.038830 5.053063 2.730455
43 H 6.693604 6.154547 4.821665 4.074340 4.510629
44 O 6.668875 6.392519 5.058379 4.856401 4.180702
45 C 6.970925 6.439638 5.129709 4.516675 4.698959
46 H 7.196022 6.918421 5.591850 5.395613 4.680862
47 O 7.135653 6.469252 5.244509 4.387195 5.136031
48 O 7.668651 7.250418 5.956603 5.552306 5.290860
31 32 33 34 35
31 C 0.000000
32 H 2.166144 0.000000
33 C 2.408249 3.867623 0.000000
34 O 4.161926 4.481205 2.455596 0.000000
35 C 1.397764 3.416302 1.402417 3.722379 0.000000
36 H 1.085093 2.495211 3.393625 5.246461 2.151271
37 H 3.379897 4.950006 1.082617 2.746860 2.136537
38 C 5.048085 5.757625 2.845795 1.424203 4.247759
39 C 2.543074 4.707428 2.534419 4.989785 1.520769
40 H 5.089536 6.022687 2.823967 2.090399 4.158120
41 H 6.022118 6.496442 3.910384 2.015667 5.307627
42 H 5.113779 6.039165 2.841102 2.090726 4.181674
43 H 2.717639 4.801202 3.332986 5.743259 2.141284
44 O 3.729399 5.833329 2.793178 5.074423 2.441899
45 C 3.262869 5.280181 3.511844 5.831367 2.561520
46 H 4.253102 6.365905 3.301561 5.513868 2.986158
47 O 3.193413 4.933874 4.163000 6.360416 3.032415
48 O 4.379012 6.388735 4.045359 6.233033 3.446086
36 37 38 39 40
36 H 0.000000
37 H 4.275263 0.000000
38 C 6.112926 2.557076 0.000000
39 C 2.743809 2.699433 5.202442 0.000000
40 H 6.106966 2.349574 1.096209 4.933091 0.000000
41 H 7.099968 3.640007 1.089937 6.292154 1.785478
42 H 6.137888 2.350833 1.096323 4.968849 1.785451
43 H 2.568666 3.603322 6.055713 1.101735 5.904961
44 O 4.095978 2.392284 4.903305 1.418192 4.584019
45 C 3.223269 3.643739 6.025763 1.575357 5.515220
46 H 4.564982 2.808803 5.241410 1.857181 4.722214
47 O 2.840899 4.546060 6.777974 2.427595 6.309032
48 O 4.464544 3.851179 6.155258 2.382113 5.476610
41 42 43 44 45
41 H 0.000000
42 H 1.786070 0.000000
43 H 7.139803 5.731000 0.000000
44 O 5.963253 4.469405 2.071226 0.000000
45 C 7.084805 5.993083 2.163019 2.422307 0.000000
46 H 6.275674 4.924314 2.620792 0.990122 2.131269
47 O 7.815671 6.857061 2.672598 3.570107 1.248450
48 O 7.172087 6.109733 3.090046 2.524043 1.268536
46 47 48
46 H 0.000000
47 O 3.376332 0.000000
48 O 1.759543 2.267560 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 9.49D-04
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.798095 4.431075 0.102287
2 6 0 1.082399 3.175781 -0.438071
3 6 0 2.411160 2.769003 -0.588414
4 6 0 3.453293 3.627461 -0.223869
5 6 0 3.164166 4.887594 0.302797
6 6 0 1.836878 5.289899 0.469795
7 1 0 -0.234945 4.742344 0.225182
8 1 0 0.289484 2.496228 -0.730995
9 1 0 4.482414 3.306365 -0.355053
10 1 0 3.975503 5.552331 0.583599
11 1 0 1.613456 6.269480 0.881526
12 7 0 2.697931 1.502083 -1.197229
13 1 0 3.260740 1.542745 -2.037793
14 6 0 2.784138 0.354949 -0.437465
15 7 0 3.316726 -0.729493 -1.088552
16 1 0 3.702195 -0.616417 -2.016408
17 6 0 3.504293 -1.982463 -0.441424
18 6 0 2.513268 -3.018521 -0.421840
19 6 0 4.674115 -2.350486 0.170503
20 6 0 2.946919 -4.145349 0.213595
21 1 0 1.528881 -2.905661 -0.859765
22 16 0 4.578747 -3.963885 0.789445
23 1 0 5.574852 -1.764573 0.286100
24 1 0 2.417774 -5.072973 0.379761
25 8 0 2.373009 0.288936 0.728199
26 1 0 0.604979 0.490243 1.175355
27 8 0 -0.129056 0.628810 1.812784
28 6 0 -1.317586 0.150640 1.350064
29 6 0 -2.393962 0.050527 2.232610
30 6 0 -1.510232 -0.233775 0.005768
31 6 0 -3.635349 -0.424360 1.802570
32 1 0 -2.236838 0.347347 3.265723
33 6 0 -2.749648 -0.712833 -0.418236
34 8 0 -0.405026 -0.091030 -0.800416
35 6 0 -3.827164 -0.813221 0.473759
36 1 0 -4.462978 -0.481561 2.501988
37 1 0 -2.905398 -1.030435 -1.441431
38 6 0 -0.524353 -0.452277 -2.172865
39 6 0 -5.179851 -1.307989 -0.014278
40 1 0 -1.291148 0.145795 -2.678838
41 1 0 0.449030 -0.249388 -2.619323
42 1 0 -0.766423 -1.515365 -2.287627
43 1 0 -5.602908 -1.977001 0.752055
44 8 0 -5.088737 -1.990141 -1.254293
45 6 0 -6.203942 -0.123429 -0.186924
46 1 0 -5.665666 -1.402770 -1.804284
47 8 0 -6.522059 0.531443 0.827260
48 8 0 -6.610051 0.019975 -1.380111
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1726371 0.0860346
0.0639645
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.5009739714 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3899
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.28D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 288
GePol: Fraction of low-weight points (<1% of avg) = 7.39%
GePol: Cavity surface area = 491.866 Ang**2
GePol: Cavity volume = 542.382 Ang**3
Leave Link 301 at Thu Oct 20 16:33:31 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 517 523 523 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:33:32 2022, MaxMem= 27487764480 cpu:
7.9 elap: 1.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:33:32 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 1.000000 0.000068 -0.000027 -0.000315 Ang= 0.04 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:33:35 2022, MaxMem= 27487764480 cpu:
17.7 elap: 2.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45606603.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 732.
Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 609 535.
Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 732.
Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3060 996.
E= -1732.79356926359
DIIS: error= 7.46D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79356926359 IErMin= 1 ErrMin= 7.46D-05
ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 6.86D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=8.80D-06 MaxDP=4.77D-04 OVMax= 6.08D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 8.80D-06 CP: 1.00D+00
E= -1732.79358211543 Delta-E= -0.000012851834 Rises=F Damp=F
DIIS: error= 1.08D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358211543 IErMin= 2 ErrMin= 1.08D-05
ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 6.86D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.618D-01 0.106D+01
Coeff: -0.618D-01 0.106D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.59D-06 MaxDP=1.07D-04 DE=-1.29D-05 OVMax= 2.50D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.42D-06 CP: 1.00D+00 1.08D+00
E= -1732.79358209867 Delta-E= 0.000000016757 Rises=F Damp=F
DIIS: error= 2.28D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79358211543 IErMin= 2 ErrMin= 1.08D-05
ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 1.31D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.514D-01 0.676D+00 0.375D+00
Coeff: -0.514D-01 0.676D+00 0.375D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.51D-07 MaxDP=8.90D-05 DE= 1.68D-08 OVMax= 1.71D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 5.05D-07 CP: 1.00D+00 1.09D+00 4.38D-01
E= -1732.79358231163 Delta-E= -0.000000212956 Rises=F Damp=F
DIIS: error= 5.09D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358231163 IErMin= 4 ErrMin= 5.09D-06
ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 1.31D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.131D-01 0.160D+00 0.173D+00 0.680D+00
Coeff: -0.131D-01 0.160D+00 0.173D+00 0.680D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.03D-07 MaxDP=1.83D-05 DE=-2.13D-07 OVMax= 3.82D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.65D-07 CP: 1.00D+00 1.10D+00 5.00D-01 8.61D-01
E= -1732.79358231695 Delta-E= -0.000000005326 Rises=F Damp=F
DIIS: error= 1.32D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358231695 IErMin= 5 ErrMin= 1.32D-06
ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 8.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.337D-02 0.358D-01 0.703D-01 0.404D+00 0.494D+00
Coeff: -0.337D-02 0.358D-01 0.703D-01 0.404D+00 0.494D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.42D-08 MaxDP=6.21D-06 DE=-5.33D-09 OVMax= 8.44D-06

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.14D-08 CP: 1.00D+00 1.10D+00 5.09D-01 9.14D-01 6.41D-01
E= -1732.79358231833 Delta-E= -0.000000001373 Rises=F Damp=F
DIIS: error= 3.00D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358231833 IErMin= 6 ErrMin= 3.00D-07
ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-11 BMatP= 1.75D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.587D-03-0.117D-01 0.338D-02 0.739D-01 0.219D+00 0.715D+00
Coeff: 0.587D-03-0.117D-01 0.338D-02 0.739D-01 0.219D+00 0.715D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.61D-08 MaxDP=1.62D-06 DE=-1.37D-09 OVMax= 4.05D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.61D-08 CP: 1.00D+00 1.10D+00 5.12D-01 9.30D-01 6.95D-01
CP: 6.87D-01
E= -1732.79358231836 Delta-E= -0.000000000037 Rises=F Damp=F
DIIS: error= 1.70D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358231836 IErMin= 7 ErrMin= 1.70D-07
ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 9.48D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.575D-03-0.948D-02-0.287D-02 0.165D-01 0.958D-01 0.427D+00
Coeff-Com: 0.473D+00
Coeff: 0.575D-03-0.948D-02-0.287D-02 0.165D-01 0.958D-01 0.427D+00
Coeff: 0.473D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.09D-09 MaxDP=7.10D-07 DE=-3.68D-11 OVMax= 1.42D-06

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358232 A.U. after 7 cycles
NFock= 7 Conv=0.91D-08 -V/T= 2.0079
KE= 1.719271766671D+03 PE=-9.668638200185D+03 EE= 3.424071877224D+03
Leave Link 502 at Thu Oct 20 16:34:40 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 282
Leave Link 701 at Thu Oct 20 16:34:43 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:34:43 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:35:11 2022, MaxMem= 27487764480 cpu:
212.0 elap: 27.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29041664D+01 1.32898927D-01-2.55227586D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000001110 0.000000621 -0.000002698
2 6 -0.001160575 0.001762770 0.001489396
3 6 0.001731945 -0.001789108 -0.003225669
4 6 -0.000002564 0.000002717 0.000003771
5 6 -0.000001753 0.000000093 0.000000243
6 6 -0.000001881 0.000004089 -0.000002652
7 1 -0.000001642 0.000000808 0.000000050
8 1 -0.000001940 0.000004662 -0.000007896
9 1 0.000001273 0.000000501 -0.000000209
10 1 0.000000673 0.000002772 0.000000434
11 1 0.000000483 -0.000000053 0.000002124
12 7 -0.000565871 -0.001669368 0.003825188
13 1 0.000003170 0.000015320 -0.000020016
14 6 -0.000122959 0.002363538 -0.003116285
15 7 0.000491581 -0.000397867 0.001854677
16 1 -0.000012472 -0.000022325 0.000034996
17 6 -0.000875294 -0.001225598 -0.001325168
18 6 0.000533983 0.000997287 0.000506171
19 6 -0.000002694 -0.000004226 0.000000470
20 6 -0.000005795 -0.000000486 0.000010704
21 1 0.000002535 0.000000190 -0.000004244
22 16 -0.000000987 0.000003153 -0.000010198
23 1 0.000000685 0.000001970 0.000001331
24 1 -0.000000212 -0.000000618 -0.000001285
25 8 0.000003211 -0.000032581 -0.000002798
26 1 -0.000016660 0.000012767 -0.000014028
27 8 0.000022681 -0.000012668 -0.000008701
28 6 -0.000012400 0.000019274 0.000012334
29 6 -0.000003648 -0.000014615 0.000009663
30 6 0.000016720 -0.000003137 -0.000019255
31 6 0.000000815 0.000004920 -0.000010969
32 1 -0.000000498 0.000001508 -0.000002104
33 6 -0.000009778 -0.000021355 0.000007705
34 8 -0.000012035 -0.000015526 0.000017042
35 6 0.000011225 0.000026039 0.000007382
36 1 0.000005602 0.000002340 -0.000010841
37 1 0.000000907 0.000001855 -0.000002255
38 6 0.000005803 0.000012114 0.000014163
39 6 -0.000074267 -0.000048846 -0.000015694
40 1 -0.000000130 0.000002898 -0.000002766
41 1 -0.000006947 -0.000004853 -0.000000838
42 1 0.000001585 -0.000008224 -0.000002095
43 1 0.000002732 0.000000248 -0.000000807
44 8 0.000019923 0.000018879 0.000033157
45 6 0.000027880 0.000018207 -0.000006954
46 1 -0.000000561 0.000001157 -0.000009525
47 8 -0.000000847 0.000000431 0.000010998
48 8 0.000007889 -0.000011674 -0.000016050
-------------------------------------------------------------------
Cartesian Forces: Max 0.003825188 RMS 0.000675729
Leave Link 716 at Thu Oct 20 16:35:11 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:35:11 2022, MaxMem= 27487764480 cpu:
2.4 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.423537 1.449308 -0.492889
2 6 0 3.152243 1.005794 -0.861209
3 6 0 2.535211 -0.015885 -0.133797
4 6 0 3.200291 -0.610879 0.942996
5 6 0 4.477496 -0.173700 1.298733
6 6 0 5.089434 0.858797 0.583955
7 1 0 4.898215 2.248208 -1.054672
8 1 0 2.620590 1.450450 -1.695448
9 1 0 2.716823 -1.411651 1.494739
10 1 0 4.991830 -0.638545 2.134419
11 1 0 6.081998 1.199253 0.863105
12 7 0 1.253653 -0.506434 -0.552062
13 1 0 1.221202 -1.491316 -0.784239
14 6 0 0.089943 0.069454 -0.088817
15 7 0 -1.051974 -0.645635 -0.350697
16 1 0 -0.981462 -1.572100 -0.749457
17 6 0 -2.333070 -0.210383 0.089121
18 6 0 -3.191888 0.632540 -0.690480
19 6 0 -2.903184 -0.607430 1.270516
20 6 0 -4.389399 0.866953 -0.080090
21 1 0 -2.907847 1.039532 -1.653399
22 16 0 -4.493088 0.051470 1.453424
23 1 0 -2.476714 -1.245885 2.031101
24 1 0 -5.220804 1.462147 -0.430232
25 8 0 0.064606 1.169065 0.479002
26 1 0 0.541906 2.732333 -0.356586
27 8 0 0.783046 3.684146 -0.365762
28 6 0 0.521445 4.275954 -1.564375
29 6 0 0.581295 5.667098 -1.656974
30 6 0 0.206496 3.536120 -2.724333
31 6 0 0.330485 6.319097 -2.866719
32 1 0 0.823046 6.228960 -0.759220
33 6 0 -0.048662 4.191319 -3.928923
34 8 0 0.181708 2.171927 -2.550825
35 6 0 0.010943 5.589810 -4.015469
36 1 0 0.395076 7.400970 -2.920000
37 1 0 -0.311628 3.637374 -4.821151
38 6 0 -0.121328 1.357354 -3.679156
39 6 0 -0.238553 6.284754 -5.344860
40 1 0 0.608357 1.501811 -4.484362
41 1 0 -0.072971 0.327996 -3.324152
42 1 0 -1.126057 1.565648 -4.065207
43 1 0 -0.842598 7.186970 -5.157970
44 8 0 -0.900142 5.444432 -6.276339
45 6 0 1.105039 6.775973 -6.004502
46 1 0 -0.212659 5.420421 -6.988435
47 8 0 1.782908 7.628027 -5.393631
48 8 0 1.339655 6.236680 -7.128465
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395906 0.000000
3 C 2.416923 1.397742 0.000000
4 C 2.793290 2.423034 1.398511 0.000000
5 C 2.418053 2.795148 2.418578 1.396040 0.000000
6 C 1.397039 2.421325 2.793616 2.420272 1.396934
7 H 1.085891 2.151614 3.399694 3.879176 3.403110
8 H 2.167203 1.084587 2.143870 3.398016 3.879573
9 H 3.879256 3.403545 2.152505 1.086001 2.161229
10 H 3.403650 3.880943 3.401101 2.151713 1.085813
11 H 2.156790 3.405018 3.879442 3.403997 2.156200
12 N 3.725130 2.446844 1.434564 2.456726 3.732200
13 H 4.357420 3.157594 2.080046 2.770434 4.083912
14 C 4.565886 3.294086 2.447170 3.346902 4.608150
15 N 5.864319 4.545688 3.648497 4.444840 5.789506
16 H 6.197480 4.872940 3.894590 4.612526 5.995901
17 C 6.981766 5.698321 4.877262 5.613161 6.917248
18 C 7.661649 6.357395 5.790511 6.713739 7.964073
19 C 7.811569 6.619285 5.647845 6.112257 7.393467
20 C 8.841798 7.583257 6.980867 7.799620 9.033601
21 H 7.433969 6.111742 5.748911 6.839186 8.045515
22 S 9.233000 8.044833 7.205608 7.738689 8.974743
23 H 7.826114 6.717192 5.596345 5.815117 7.074389
24 H 9.644553 8.396541 7.901152 8.780548 9.986107
25 O 4.474751 3.369915 2.807760 3.635383 4.684931
26 H 4.090451 3.170085 3.402293 4.464637 5.164685
27 O 4.273621 3.610004 4.100502 5.099329 5.594862
28 C 4.936024 4.255524 4.951937 6.110994 6.606599
29 C 5.823029 5.382450 6.199528 7.282306 7.617842
30 C 5.207453 4.307111 4.974990 6.293624 6.941849
31 C 6.789918 6.341576 7.243043 8.412745 8.758145
32 H 5.989953 5.719880 6.505440 7.438564 7.654034
33 C 6.271006 5.459325 6.227354 7.573136 8.177279
34 O 4.769737 3.610920 4.020885 5.390977 6.226946
35 C 7.001665 6.389861 7.270703 8.556100 9.022687
36 H 7.585620 7.262153 8.206877 9.326397 9.583292
37 H 6.778146 5.882580 6.589543 7.975375 8.655228
38 C 5.551266 4.333669 4.638163 6.022573 6.947856
39 C 8.286027 7.711553 8.634060 9.945478 10.396638
40 H 5.521794 4.454731 4.994355 6.374778 7.156939
41 H 5.430651 4.114305 4.135122 5.459329 6.506114
42 H 6.600984 5.374281 5.600189 6.966825 7.949654
43 H 9.078321 8.522198 9.409199 10.694540 11.143244
44 O 8.817645 8.089930 8.907723 10.276144 10.856524
45 C 8.352464 7.996216 9.090649 10.354872 10.630553
46 H 8.913819 8.267672 9.170075 10.532445 11.043954
47 O 8.316655 8.140756 9.309200 10.490061 10.626170
48 O 8.744147 8.362185 9.457764 10.747069 11.043400
6 7 8 9 10
6 C 0.000000
7 H 2.156880 0.000000
8 H 3.411880 2.496916 0.000000
9 H 3.407894 4.965132 4.286977 0.000000
10 H 2.157659 4.302605 4.965335 2.486471 0.000000
11 H 1.085826 2.485864 4.311686 4.305831 2.486404
12 N 4.227009 4.596031 2.646741 2.673889 4.605280
13 H 4.728446 5.251438 3.382687 2.727081 4.843905
14 C 5.105937 5.366501 3.300392 3.406145 5.428862
15 N 6.391696 6.653921 4.437303 4.265706 6.534785
16 H 6.674056 7.018441 4.796404 4.328912 6.698394
17 C 7.515422 7.722980 5.521032 5.377754 7.617134
18 C 8.381866 8.257893 5.955153 6.623200 8.750369
19 C 8.154945 8.626876 6.598779 5.681684 7.942200
20 C 9.502068 9.440204 7.217326 7.626960 9.755923
21 H 8.306318 7.921741 5.543847 6.896085 8.920113
22 S 9.655696 9.965580 7.904236 7.356987 9.534335
23 H 7.985644 8.724693 6.865850 5.223791 7.493910
24 H 10.377553 10.168695 7.942818 8.658530 10.737236
25 O 5.035492 5.184640 3.367561 3.837457 5.503217
26 H 5.007471 4.438370 2.785086 5.032919 6.113080
27 O 5.237321 4.412610 3.183399 5.759176 6.530729
28 C 6.095802 4.850533 3.522366 6.821049 7.603796
29 C 6.961670 5.539619 4.684050 8.037566 8.578381
30 C 6.477339 5.143804 3.352085 6.970133 7.995919
31 C 8.023069 6.381208 5.506377 9.191376 9.754399
32 H 6.988909 5.704444 5.190554 8.188142 8.539001
33 C 7.607352 6.042234 4.430088 8.273892 9.246527
34 O 5.969667 4.948710 2.683346 5.969542 7.279253
35 C 8.326359 6.619520 5.415446 9.311533 10.070887
36 H 8.781499 7.092860 6.470018 10.126338 10.550407
37 H 8.130629 6.577127 4.811503 8.634502 9.736020
38 C 6.750905 5.733878 3.385540 6.518565 7.995352
39 C 9.642578 7.815740 6.698015 10.712097 11.455504
40 H 6.795687 5.542812 3.439442 6.977360 8.222179
41 H 6.496574 5.792274 3.341833 5.833613 7.508822
42 H 7.794016 6.769126 4.434681 7.385462 8.984563
43 H 10.402139 8.613092 7.542572 11.439594 12.184341
44 O 10.196406 8.432235 7.023675 10.976245 11.935610
45 C 9.710620 7.706468 7.016127 11.219342 11.675797
46 H 10.308332 8.449469 7.197478 11.279332 12.125356
47 O 9.617023 7.581171 7.248499 11.403404 11.632064
48 O 10.122445 8.090872 7.352990 11.608325 12.099922
11 12 13 14 15
11 H 0.000000
12 N 5.312719 0.000000
13 H 5.794846 1.012400 0.000000
14 C 6.171493 1.378573 2.049235 0.000000
15 N 7.467964 2.318586 2.463832 1.372555 0.000000
16 H 7.757140 2.484019 2.204420 2.068588 1.011098
17 C 8.567350 3.655591 3.877680 2.445601 1.422705
18 C 9.420178 4.591215 4.898461 3.383708 2.515635
19 C 9.174071 4.539965 4.691890 3.356302 2.461050
20 C 10.519040 5.826919 6.126672 4.549790 3.674174
21 H 9.336789 4.573952 4.920333 3.517913 2.825081
22 S 10.653559 6.112141 6.327751 4.835597 3.947413
23 H 8.977442 4.597299 4.654134 3.579371 2.839568
24 H 11.379594 6.768215 7.095611 5.500926 4.672067
25 O 6.029714 2.298743 3.164035 1.237822 2.286545
26 H 5.876274 3.321808 4.299249 2.714203 3.735125
27 O 5.980276 4.221035 5.210807 3.690947 4.702609
28 C 6.802830 4.942887 5.861712 4.478627 5.307607
29 C 7.521315 6.307566 7.239754 5.833881 6.650153
30 C 7.269951 4.707179 5.483494 4.356294 4.970409
31 C 8.555951 7.266206 8.132199 6.843438 7.533197
32 H 7.455634 6.752323 7.730577 6.239102 7.137412
33 C 8.336725 5.930269 6.617699 5.635193 6.099710
34 O 6.885814 3.509663 4.197705 3.238873 3.781692
35 C 8.940648 7.120653 7.877050 6.774892 7.310343
36 H 9.225739 8.298874 9.182413 7.865102 8.569896
37 H 8.895710 6.151940 6.704452 5.940227 6.235161
38 C 7.690149 3.891400 4.277599 3.820191 3.994585
39 C 10.215210 8.444988 9.132218 8.146401 8.581003
40 H 7.658178 4.462335 4.798468 4.652012 4.945242
41 H 7.495055 3.184444 3.381706 3.249735 3.278390
42 H 8.739483 4.722153 5.061562 4.419155 4.323522
43 H 10.957013 9.208535 9.934860 8.787774 9.192574
44 O 10.850967 8.533404 9.097684 8.255669 8.498541
45 C 10.150564 9.098606 9.778175 9.000174 9.575932
46 H 10.912729 8.871560 9.397879 8.736655 9.031116
47 O 9.947767 9.481052 10.233495 9.388248 10.095604
48 O 10.570273 9.419450 9.999257 9.442092 9.951095
16 17 18 19 20
16 H 0.000000
17 C 2.093880 0.000000
18 C 3.122483 1.433829 0.000000
19 C 2.950236 1.370537 2.338029 0.000000
20 C 4.243945 2.327611 1.364389 2.491340 0.000000
21 H 3.368782 2.220142 1.083298 3.355858 2.167967
22 S 4.451986 2.568184 2.574313 1.730722 1.739951
23 H 3.173909 2.205490 3.383336 1.080737 3.546770
24 H 5.223081 3.377290 2.207368 3.542182 1.080781
25 O 3.180779 2.793516 3.501472 3.548267 4.499113
26 H 4.582919 4.138082 4.296724 5.066569 5.279570
27 O 5.557773 5.008438 5.021737 5.889255 5.896810
28 C 6.092828 5.568619 5.275130 6.603947 6.159608
29 C 7.461353 6.788752 6.365359 7.751225 7.087719
30 C 5.604042 5.329277 4.910840 6.542012 5.936221
31 C 8.274962 7.646282 7.034207 8.691956 7.731008
32 H 8.007052 7.221211 6.887985 8.046169 7.508789
33 C 6.648017 6.382646 5.747373 7.629577 6.686324
34 O 4.314584 4.355321 4.148705 5.643051 5.357472
35 C 7.933767 7.482265 6.774083 8.650985 7.560132
36 H 9.333922 8.627298 7.978015 9.621507 8.581938
37 H 6.645750 6.557608 5.864074 7.864027 6.839671
38 C 4.231391 4.642145 4.345788 6.008190 5.604480
39 C 9.132349 8.723643 7.895123 9.917946 8.619738
40 H 5.091755 5.700908 5.439765 7.063883 6.691653
41 H 3.326376 4.128962 4.093485 5.476869 5.426413
42 H 4.567337 4.676494 4.065357 6.029128 5.197954
43 H 9.806915 9.190990 8.272737 10.311358 8.849139
44 O 8.932231 8.634193 7.720636 9.878877 8.457052
45 C 10.082624 9.887466 9.189351 11.113342 10.010195
46 H 9.402726 9.289451 8.453629 10.572804 9.268466
47 O 10.670166 10.413573 9.788006 11.584173 10.585047
48 O 10.346805 10.351187 9.663794 11.635566 10.551569
21 22 23 24 25
21 H 0.000000
22 S 3.625135 0.000000
23 H 4.357126 2.466294 0.000000
24 H 2.650379 2.463278 4.574017 0.000000
25 O 3.660518 4.792816 3.833967 5.371048 0.000000
26 H 4.055626 5.984507 5.535281 5.901493 1.835710
27 O 4.719607 6.659081 6.377789 6.402160 2.748712
28 C 4.716184 7.217957 7.239275 6.494398 3.746579
29 C 5.795558 8.182861 8.410866 7.269860 5.006163
30 C 4.132672 7.189056 7.258191 6.246586 3.985529
31 C 6.311319 9.011861 9.439172 7.768091 6.147144
32 H 6.453626 8.445025 8.634096 7.704470 5.264121
33 C 4.825631 8.115475 8.424994 6.814710 5.345714
34 O 3.410725 6.510305 6.304181 5.847037 3.193634
35 C 5.899469 8.992680 9.459185 7.567212 6.304454
36 H 7.278838 9.850692 10.369604 8.544394 7.106270
37 H 4.850133 8.349467 8.688336 6.936266 5.858816
38 C 3.459680 6.867386 6.703114 6.047407 4.166570
39 C 6.947256 10.157340 10.776117 8.499055 7.757548
40 H 4.537813 7.961503 7.714840 7.100469 5.004136
41 H 3.366633 6.514532 6.077320 6.013422 3.897474
42 H 3.044403 6.639647 6.847917 5.476376 4.714318
43 H 7.371449 10.389993 11.201166 8.619384 8.295400
44 O 6.693698 10.086750 10.782369 8.288768 8.052586
45 C 8.242700 11.496896 11.905884 9.966219 8.634567
46 H 7.410725 10.881760 11.441924 9.152020 8.597298
47 O 8.910712 11.986430 12.329532 10.569077 8.897111
48 O 8.661869 12.080005 12.427836 10.521507 9.229303
26 27 28 29 30
26 H 0.000000
27 O 0.981927 0.000000
28 C 1.960086 1.362110 0.000000
29 C 3.210204 2.374875 1.395507 0.000000
30 C 2.522856 2.432525 1.411400 2.412633 0.000000
31 C 4.382961 3.660952 2.430433 1.396958 2.789374
32 H 3.530942 2.575362 2.133887 1.086322 3.390161
33 C 3.903717 3.693925 2.433778 2.781460 1.394786
34 O 2.293138 2.724502 2.348495 3.629719 1.375406
35 C 4.672743 4.189041 2.827489 2.427709 2.433704
36 H 5.328116 4.526525 3.408726 2.153189 3.874392
37 H 4.634648 4.588136 3.421752 3.863820 2.162256
38 C 3.656491 4.148547 3.661104 4.812151 2.401287
39 C 6.173467 5.709487 4.347981 3.828074 3.823640
40 H 4.307800 4.664330 4.028616 5.034329 2.719855
41 H 3.868509 4.555061 4.363085 5.631479 3.275659
42 H 4.230500 4.671039 4.039082 5.053368 2.730641
43 H 6.694321 6.154491 4.821676 4.073629 4.511307
44 O 6.669217 6.392703 5.058543 4.856209 4.181273
45 C 6.969010 6.438825 5.128879 4.517179 4.697184
46 H 7.195597 6.918518 5.591882 5.395896 4.680689
47 O 7.133003 6.467874 5.243175 4.387678 5.133608
48 O 7.666498 7.249786 5.955922 5.553084 5.288994
31 32 33 34 35
31 C 0.000000
32 H 2.166170 0.000000
33 C 2.408209 3.867670 0.000000
34 O 4.161844 4.481147 2.455640 0.000000
35 C 1.397710 3.416311 1.402433 3.722400 0.000000
36 H 1.085108 2.495142 3.393625 5.246399 2.151258
37 H 3.379904 4.950059 1.082625 2.746870 2.136629
38 C 5.048078 5.757640 2.845878 1.424252 4.247857
39 C 2.542865 4.707249 2.534444 4.989849 1.520682
40 H 5.089227 6.022351 2.823763 2.090372 4.157944
41 H 6.022069 6.496391 3.910448 2.015683 5.307697
42 H 5.114017 6.039456 2.841391 2.090737 4.182000
43 H 2.716460 4.800120 3.333889 5.744307 2.141206
44 O 3.728939 5.832963 2.793863 5.075347 2.441873
45 C 3.264100 5.281261 3.509913 5.829036 2.561304
46 H 4.253371 6.366282 3.301242 5.513676 2.986171
47 O 3.195014 4.935229 4.160646 6.357233 3.032082
48 O 4.380376 6.390166 4.043265 6.230397 3.445963
36 37 38 39 40
36 H 0.000000
37 H 4.275332 0.000000
38 C 6.112961 2.557119 0.000000
39 C 2.743605 2.699673 5.202652 0.000000
40 H 6.106783 2.349559 1.096205 4.932977 0.000000
41 H 7.099955 3.640047 1.089928 6.292348 1.785536
42 H 6.138105 2.350914 1.096313 4.969421 1.785486
43 H 2.566348 3.604860 6.057355 1.101722 5.905934
44 O 4.095198 2.393612 4.904703 1.418272 4.585958
45 C 3.226271 3.641163 6.022677 1.575329 5.511288
46 H 4.565532 2.808233 5.241010 1.857171 4.722283
47 O 2.845432 4.543141 6.773986 2.427564 6.303718
48 O 4.467547 3.847964 6.151425 2.382079 5.472208
41 42 43 44 45
41 H 0.000000
42 H 1.786039 0.000000
43 H 7.141480 5.733563 0.000000
44 O 5.964691 4.470471 2.071352 0.000000
45 C 7.081552 5.990504 2.163060 2.422323 0.000000
46 H 6.275291 4.923296 2.620710 0.990096 2.131191
47 O 7.811369 6.854140 2.672705 3.570157 1.248465
48 O 7.168044 6.105885 3.090006 2.523978 1.268533
46 47 48
46 H 0.000000
47 O 3.376272 0.000000
48 O 1.759422 2.267591 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.83D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.791632 4.431027 0.105282
2 6 0 1.076276 3.176122 -0.435779
3 6 0 2.405199 2.770978 -0.589091
4 6 0 3.447109 3.630682 -0.226924
5 6 0 3.157605 4.890426 0.300486
6 6 0 1.830205 5.291071 0.470532
7 1 0 -0.241505 4.741053 0.230469
8 1 0 0.283569 2.495636 -0.727124
9 1 0 4.476319 3.310869 -0.360500
10 1 0 3.968744 5.556155 0.579498
11 1 0 1.606517 6.270345 0.882851
12 7 0 2.691968 1.504340 -1.198489
13 1 0 3.252515 1.545441 -2.040541
14 6 0 2.781153 0.357544 -0.438641
15 7 0 3.311795 -0.727272 -1.090946
16 1 0 3.701142 -0.612717 -2.017017
17 6 0 3.506338 -1.978064 -0.441513
18 6 0 2.517288 -3.015761 -0.412719
19 6 0 4.681354 -2.342999 0.162250
20 6 0 2.957457 -4.140614 0.221721
21 1 0 1.529469 -2.905146 -0.843432
22 16 0 4.593343 -3.955484 0.784781
23 1 0 5.582039 -1.755488 0.269903
24 1 0 2.431104 -5.068784 0.393595
25 8 0 2.372808 0.291525 0.728021
26 1 0 0.603501 0.487743 1.176219
27 8 0 -0.130020 0.624109 1.814601
28 6 0 -1.318655 0.146449 1.351641
29 6 0 -2.395186 0.046934 2.234035
30 6 0 -1.511030 -0.238635 0.007487
31 6 0 -3.636552 -0.427884 1.803860
32 1 0 -2.238212 0.344124 3.267056
33 6 0 -2.750521 -0.717397 -0.416636
34 8 0 -0.405464 -0.096758 -0.798327
35 6 0 -3.828249 -0.817132 0.475202
36 1 0 -4.464180 -0.485024 2.503307
37 1 0 -2.905965 -1.035606 -1.439699
38 6 0 -0.524624 -0.458082 -2.170821
39 6 0 -5.181188 -1.310897 -0.012881
40 1 0 -1.291225 0.140163 -2.676876
41 1 0 0.448900 -0.255472 -2.617076
42 1 0 -0.766886 -1.521122 -2.285519
43 1 0 -5.606430 -1.976666 0.755047
44 8 0 -5.089828 -1.997074 -1.250747
45 6 0 -6.202659 -0.124853 -0.190536
46 1 0 -5.665239 -1.410470 -1.803095
47 8 0 -6.520510 0.533998 0.821171
48 8 0 -6.607199 0.015419 -1.384624
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1727428 0.0859956
0.0639545
Leave Link 202 at Thu Oct 20 16:35:12 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.4880355892 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3898
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.14D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 289
GePol: Fraction of low-weight points (<1% of avg) = 7.41%
GePol: Cavity surface area = 491.792 Ang**2
GePol: Cavity volume = 542.389 Ang**3
Leave Link 301 at Thu Oct 20 16:35:12 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 524 517 517 520 524 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:35:13 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:35:13 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000107 -0.000080 -0.000617 Ang= 0.07 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84747491910
Leave Link 401 at Thu Oct 20 16:35:19 2022, MaxMem= 27487764480 cpu:
42.4 elap: 6.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45583212.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1146.
Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3045 1142.
Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1146.
Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2435 1495.
E= -1732.79345472359
DIIS: error= 2.97D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79345472359 IErMin= 1 ErrMin= 2.97D-04
ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-05 BMatP= 6.26D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=2.72D-05 MaxDP=1.54D-03 OVMax= 2.44D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.72D-05 CP: 1.00D+00
E= -1732.79358079679 Delta-E= -0.000126073199 Rises=F Damp=F
DIIS: error= 4.02D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358079679 IErMin= 2 ErrMin= 4.02D-05
ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 6.26D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.728D-01 0.107D+01
Coeff: -0.728D-01 0.107D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.51D-06 MaxDP=2.37D-04 DE=-1.26D-04 OVMax= 5.23D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 3.81D-06 CP: 1.00D+00 1.09D+00
E= -1732.79358145891 Delta-E= -0.000000662126 Rises=F Damp=F
DIIS: error= 4.76D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358145891 IErMin= 2 ErrMin= 4.02D-05
ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.03D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.523D-01 0.655D+00 0.397D+00
Coeff: -0.523D-01 0.655D+00 0.397D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.44D-06 MaxDP=1.96D-04 DE=-6.62D-07 OVMax= 3.80D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.51D-06 CP: 1.00D+00 1.10D+00 5.04D-01
E= -1732.79358267710 Delta-E= -0.000001218188 Rises=F Damp=F
DIIS: error= 1.43D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358267710 IErMin= 4 ErrMin= 1.43D-05
ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-08 BMatP= 1.03D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D-01 0.142D+00 0.201D+00 0.669D+00
Coeff: -0.121D-01 0.142D+00 0.201D+00 0.669D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.17D-07 MaxDP=5.31D-05 DE=-1.22D-06 OVMax= 1.11D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 4.89D-07 CP: 1.00D+00 1.10D+00 5.74D-01 8.49D-01
E= -1732.79358273287 Delta-E= -0.000000055769 Rises=F Damp=F
DIIS: error= 4.00D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358273287 IErMin= 5 ErrMin= 4.00D-06
ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 8.01D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.260D-02 0.247D-01 0.821D-01 0.384D+00 0.512D+00
Coeff: -0.260D-02 0.247D-01 0.821D-01 0.384D+00 0.512D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.47D-07 MaxDP=1.69D-05 DE=-5.58D-08 OVMax= 2.78D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.68D-07 CP: 1.00D+00 1.10D+00 5.89D-01 8.92D-01 6.73D-01
E= -1732.79358274262 Delta-E= -0.000000009751 Rises=F Damp=F
DIIS: error= 1.13D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358274262 IErMin= 6 ErrMin= 1.13D-06
ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.813D-03-0.146D-01 0.697D-02 0.851D-01 0.276D+00 0.646D+00
Coeff: 0.813D-03-0.146D-01 0.697D-02 0.851D-01 0.276D+00 0.646D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.60D-08 MaxDP=5.50D-06 DE=-9.75D-09 OVMax= 1.39D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 4.56D-08 CP: 1.00D+00 1.10D+00 5.93D-01 9.08D-01 7.16D-01
CP: 6.19D-01
E= -1732.79358274375 Delta-E= -0.000000001128 Rises=F Damp=F
DIIS: error= 5.19D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358274375 IErMin= 7 ErrMin= 5.19D-07
ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.33D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.629D-03-0.101D-01-0.124D-02 0.250D-01 0.127D+00 0.376D+00
Coeff-Com: 0.483D+00
Coeff: 0.629D-03-0.101D-01-0.124D-02 0.250D-01 0.127D+00 0.376D+00
Coeff: 0.483D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.48D-08 MaxDP=1.71D-06 DE=-1.13D-09 OVMax= 3.70D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.88D-08 CP: 1.00D+00 1.10D+00 5.94D-01 9.09D-01 7.19D-01
CP: 6.60D-01 6.92D-01
E= -1732.79358274388 Delta-E= -0.000000000130 Rises=F Damp=F
DIIS: error= 9.13D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358274388 IErMin= 8 ErrMin= 9.13D-08
ErrMax= 9.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-12 BMatP= 1.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.199D-03-0.298D-02-0.140D-02 0.186D-02 0.283D-01 0.106D+00
Coeff-Com: 0.235D+00 0.633D+00
Coeff: 0.199D-03-0.298D-02-0.140D-02 0.186D-02 0.283D-01 0.106D+00
Coeff: 0.235D+00 0.633D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=7.46D-09 MaxDP=4.97D-07 DE=-1.30D-10 OVMax= 6.82D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358274 A.U. after 8 cycles
NFock= 8 Conv=0.75D-08 -V/T= 2.0079
KE= 1.719271923322D+03 PE=-9.668611020393D+03 EE= 3.424057478738D+03
Leave Link 502 at Thu Oct 20 16:36:32 2022, MaxMem= 27487764480 cpu:
576.0 elap: 72.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 285
Leave Link 701 at Thu Oct 20 16:36:36 2022, MaxMem= 27487764480 cpu:
30.7 elap: 4.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:36:36 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:37:05 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.29013808D+01 1.43390244D-01-2.54498418D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000002411 0.000000261 -0.000005094
2 6 -0.001163199 0.001755857 0.001490474
3 6 0.001735350 -0.001783785 -0.003247934
4 6 0.000001617 0.000006107 0.000007760
5 6 -0.000005077 -0.000000560 0.000000598
6 6 0.000000804 0.000004003 -0.000002122
7 1 -0.000002546 0.000001920 0.000000568
8 1 0.000000604 0.000007940 -0.000004201
9 1 -0.000000013 0.000001409 0.000001156
10 1 0.000000430 0.000001852 0.000000164
11 1 0.000000419 -0.000000277 0.000001592
12 7 -0.000588029 -0.001699011 0.003866446
13 1 0.000009735 0.000008463 -0.000029415
14 6 -0.000143952 0.002470366 -0.003156359
15 7 0.000516969 -0.000446543 0.001935736
16 1 -0.000007927 -0.000017685 0.000026740
17 6 -0.000912732 -0.001277430 -0.001401831
18 6 0.000565706 0.001046947 0.000535153
19 6 -0.000006562 -0.000006180 0.000000888
20 6 -0.000008942 -0.000008630 0.000017381
21 1 -0.000002768 -0.000001729 -0.000006508
22 16 0.000004972 0.000005334 -0.000012018
23 1 0.000000891 0.000001969 0.000002006
24 1 0.000001585 -0.000000007 -0.000004216
25 8 0.000021070 -0.000046888 -0.000022048
26 1 -0.000044464 -0.000015114 -0.000003789
27 8 0.000053806 -0.000002569 -0.000017132
28 6 -0.000026599 0.000027894 0.000026365
29 6 -0.000006516 -0.000022593 -0.000000830
30 6 0.000024017 0.000011982 -0.000015449
31 6 0.000004489 0.000027710 0.000015333
32 1 -0.000004276 0.000004349 0.000000336
33 6 -0.000024679 -0.000030078 0.000013561
34 8 -0.000020850 -0.000030592 0.000002043
35 6 0.000022369 0.000016490 0.000006424
36 1 0.000017696 -0.000000911 -0.000017502
37 1 0.000008329 0.000007749 -0.000006091
38 6 0.000015795 0.000020140 0.000030250
39 6 -0.000115000 -0.000096245 -0.000037316
40 1 -0.000002771 -0.000003822 -0.000003814
41 1 -0.000004585 -0.000005972 -0.000000618
42 1 0.000000011 -0.000005056 -0.000003623
43 1 0.000000981 0.000007727 -0.000003434
44 8 0.000022111 0.000043412 0.000072834
45 6 0.000046986 0.000051318 0.000003103
46 1 0.000011329 -0.000003361 -0.000027163
47 8 -0.000016307 -0.000015771 -0.000005163
48 8 0.000017311 -0.000010390 -0.000023239
-------------------------------------------------------------------
Cartesian Forces: Max 0.003866446 RMS 0.000687567
Leave Link 716 at Thu Oct 20 16:37:05 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:37:11 2022, MaxMem= 27487764480 cpu:
38.3 elap: 6.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.425618 1.449345 -0.488189
2 6 0 3.154489 1.006964 -0.858414
3 6 0 2.536451 -0.015815 -0.133406
4 6 0 3.200337 -0.613041 0.942872
5 6 0 4.477384 -0.176959 1.300530
6 6 0 5.090317 0.856629 0.588186
7 1 0 4.901086 2.249085 -1.048100
8 1 0 2.623743 1.453288 -1.692347
9 1 0 2.716102 -1.414680 1.492676
10 1 0 4.990825 -0.643498 2.135819
11 1 0 6.082744 1.196224 0.868873
12 7 0 1.255037 -0.504914 -0.553720
13 1 0 1.222225 -1.489047 -0.788965
14 6 0 0.091284 0.070652 -0.090375
15 7 0 -1.051121 -0.642566 -0.355825
16 1 0 -0.980610 -1.570166 -0.751974
17 6 0 -2.331675 -0.208517 0.086901
18 6 0 -3.189774 0.639246 -0.688184
19 6 0 -2.902467 -0.612162 1.265729
20 6 0 -4.387286 0.871026 -0.076784
21 1 0 -2.905022 1.051634 -1.648591
22 16 0 -4.492017 0.046748 1.451941
23 1 0 -2.476739 -1.255393 2.022701
24 1 0 -5.218190 1.468757 -0.423776
25 8 0 0.066180 1.168945 0.479992
26 1 0 0.541048 2.733532 -0.356794
27 8 0 0.781726 3.685391 -0.366072
28 6 0 0.519944 4.276734 -1.564901
29 6 0 0.580068 5.667793 -1.658130
30 6 0 0.204570 3.536355 -2.724414
31 6 0 0.329093 6.319219 -2.868165
32 1 0 0.822225 6.230042 -0.760733
33 6 0 -0.050701 4.191005 -3.929268
34 8 0 0.179476 2.172266 -2.550057
35 6 0 0.009144 5.589473 -4.016459
36 1 0 0.393825 7.401061 -2.922006
37 1 0 -0.314066 3.636703 -4.821152
38 6 0 -0.121912 1.356932 -3.678317
39 6 0 -0.240226 6.283888 -5.346114
40 1 0 0.608576 1.501498 -4.482774
41 1 0 -0.073386 0.327795 -3.322716
42 1 0 -1.126345 1.564404 -4.065559
43 1 0 -0.843555 7.186639 -5.159528
44 8 0 -0.902498 5.443579 -6.277104
45 6 0 1.103727 6.773830 -6.006132
46 1 0 -0.215246 5.418858 -6.989389
47 8 0 1.782217 7.625777 -5.395764
48 8 0 1.337826 6.233742 -7.129818
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395900 0.000000
3 C 2.416923 1.397743 0.000000
4 C 2.793329 2.423046 1.398498 0.000000
5 C 2.418070 2.795132 2.418545 1.396043 0.000000
6 C 1.397040 2.421298 2.793579 2.420281 1.396935
7 H 1.085889 2.151615 3.399697 3.879212 3.403128
8 H 2.167203 1.084592 2.143870 3.398022 3.879562
9 H 3.879292 3.403552 2.152496 1.085998 2.161247
10 H 3.403656 3.880926 3.401076 2.151720 1.085812
11 H 2.156792 3.404998 3.879406 3.403995 2.156186
12 N 3.725051 2.446739 1.434540 2.456761 3.732200
13 H 4.357332 3.157299 2.080231 2.771204 4.084559
14 C 4.565688 3.293903 2.447075 3.346827 4.608015
15 N 5.864152 4.545404 3.648693 4.445490 5.790049
16 H 6.197929 4.873599 3.894657 4.611822 5.995289
17 C 6.981422 5.698159 4.876918 5.612441 6.916443
18 C 7.660969 6.357191 5.790211 6.712830 7.962819
19 C 7.811970 6.619689 5.647570 6.111339 7.392755
20 C 8.841436 7.583390 6.980532 7.798345 9.032034
21 H 7.432563 6.110979 5.748467 6.838292 8.044046
22 S 9.233396 8.045422 7.205318 7.737363 8.973468
23 H 7.827050 6.717873 5.596197 5.814451 7.074205
24 H 9.644042 8.396661 7.900805 8.779134 9.984276
25 O 4.474449 3.369751 2.807517 3.634924 4.684385
26 H 4.093444 3.172182 3.404474 4.467718 5.168406
27 O 4.277004 3.611977 4.102696 5.102894 5.599393
28 C 4.940418 4.258092 4.953934 6.114192 6.611158
29 C 5.826862 5.384284 6.201259 7.285595 7.622589
30 C 5.212826 4.310660 4.976836 6.296117 6.945920
31 C 6.794224 6.343659 7.244584 8.415716 8.762800
32 H 5.992811 5.720974 6.507138 7.442142 7.658894
33 C 6.276556 5.462738 6.228905 7.575345 8.181287
34 O 4.775316 3.615286 4.022839 5.392967 6.230401
35 C 7.006753 6.392639 7.272182 8.558613 9.027031
36 H 7.589581 7.263894 8.208361 9.329503 9.588100
37 H 6.784077 5.886399 6.591001 7.977175 8.658926
38 C 5.555672 4.336950 4.638720 6.022750 6.949479
39 C 8.291100 7.714238 8.635307 9.947686 10.400782
40 H 5.525327 4.456705 4.993590 6.373863 7.157618
41 H 5.434469 4.117431 4.135338 5.458725 6.506819
42 H 6.605688 5.377923 5.601339 6.967483 7.951669
43 H 9.083068 8.524806 9.410722 10.697073 11.147525
44 O 8.823506 8.093509 8.909342 10.278324 10.860668
45 C 8.356602 7.997585 9.090703 10.356172 10.634018
46 H 8.919655 8.270960 9.171260 10.534267 11.047927
47 O 8.319866 8.141214 9.308878 10.491306 10.629533
48 O 8.748494 8.363610 9.457454 10.747823 11.046478
6 7 8 9 10
6 C 0.000000
7 H 2.156890 0.000000
8 H 3.411865 2.496926 0.000000
9 H 3.407909 4.965166 4.286973 0.000000
10 H 2.157649 4.302608 4.965325 2.486508 0.000000
11 H 1.085826 2.485884 4.311684 4.305836 2.486366
12 N 4.226953 4.595933 2.646579 2.673971 4.605317
13 H 4.728729 5.251171 3.381964 2.728202 4.844756
14 C 5.105737 5.366285 3.300204 3.406161 5.428762
15 N 6.391870 6.653545 4.436611 4.266741 6.535549
16 H 6.673943 7.019168 4.797596 4.327621 6.697470
17 C 7.514772 7.722751 5.521185 5.376904 7.616186
18 C 8.380709 8.257308 5.955500 6.622245 8.748864
19 C 8.154816 8.627630 6.599644 5.680129 7.941165
20 C 9.500914 9.440146 7.218282 7.625338 9.753890
21 H 8.304617 7.920215 5.543508 6.895455 8.918500
22 S 9.655212 9.966488 7.905627 7.354891 9.532493
23 H 7.986164 8.726024 6.866837 5.222250 7.493445
24 H 10.376131 10.168502 7.943892 8.656788 10.734856
25 O 5.034998 5.184408 3.367645 3.837022 5.502622
26 H 5.011148 4.441005 2.785740 5.035778 6.117023
27 O 5.241799 4.415570 3.183444 5.762593 6.535691
28 C 6.100919 4.855188 3.523360 6.823788 7.608732
29 C 6.966748 5.543545 4.683997 8.040624 8.583777
30 C 6.482651 5.150180 3.355104 6.971684 8.000079
31 C 8.028419 6.386059 5.506837 9.193908 9.759664
32 H 6.993552 5.706812 5.189485 8.191850 8.544753
33 C 7.612853 6.049163 4.433008 8.275046 9.250659
34 O 5.974599 4.955339 2.688315 5.970288 7.282516
35 C 8.331920 6.625741 5.417163 9.313235 10.075594
36 H 8.786813 7.097167 6.469977 10.129150 10.555991
37 H 8.136160 6.584771 4.815334 8.634976 9.739684
38 C 6.754309 5.739729 3.389982 6.517309 7.996623
39 C 9.648096 7.822125 6.699778 10.713397 11.460013
40 H 6.798272 5.548109 3.442340 6.975081 8.222584
41 H 6.499127 5.797466 3.346542 5.831420 7.509011
42 H 7.797768 6.775232 4.439329 7.384667 8.986195
43 H 10.407501 8.618827 7.544191 11.441401 12.189058
44 O 10.202262 8.439719 7.026862 10.977224 11.939893
45 C 9.715513 7.712025 7.016221 11.219784 11.679797
46 H 10.314193 8.457140 7.200296 11.279870 12.129500
47 O 9.621463 7.585403 7.247282 11.404061 11.636186
48 O 10.127295 8.097012 7.353394 11.607988 12.103424
11 12 13 14 15
11 H 0.000000
12 N 5.312663 0.000000
13 H 5.795148 1.012390 0.000000
14 C 6.171277 1.378509 2.049321 0.000000
15 N 7.468136 2.318722 2.464192 1.372673 0.000000
16 H 7.756998 2.484387 2.204638 2.068562 1.011112
17 C 8.566634 3.655510 3.877771 2.445423 1.422753
18 C 9.418823 4.591680 4.899543 3.383196 2.515421
19 C 9.173972 4.539465 4.690819 3.356754 2.461269
20 C 10.517677 5.827220 6.127296 4.549546 3.674074
21 H 9.334799 4.574678 4.922214 3.516847 2.824626
22 S 10.653020 6.111926 6.327155 4.835903 3.947523
23 H 8.978111 4.596446 4.652139 3.580255 2.839952
24 H 11.377887 6.768672 7.096542 5.500578 4.671912
25 O 6.029180 2.298640 3.164113 1.237820 2.286596
26 H 5.880133 3.322061 4.298947 2.713705 3.732698
27 O 5.985134 4.221124 5.210344 3.690401 4.700068
28 C 6.808637 4.942369 5.859992 4.477623 5.303737
29 C 7.527291 6.306950 7.237967 5.833074 6.646608
30 C 7.276046 4.706086 5.480533 4.354548 4.964912
31 C 8.562420 7.265178 8.129561 6.842314 7.528830
32 H 7.461099 6.752023 7.729497 6.238729 7.134852
33 C 8.343262 5.928822 6.613988 5.633344 6.093746
34 O 6.891321 3.508487 4.194518 3.236447 3.775221
35 C 8.947386 7.119295 7.873609 6.773350 7.304978
36 H 9.232257 8.297885 9.179876 7.864131 8.565809
37 H 8.902331 6.150288 6.700151 5.938121 6.228526
38 C 7.694187 3.889159 4.272546 3.817498 3.987527
39 C 10.222052 8.443381 9.128247 8.144753 8.575331
40 H 7.661581 4.458818 4.792092 4.648449 4.937946
41 H 7.498101 3.182051 3.376301 3.246731 3.271086
42 H 8.743863 4.720812 5.057214 4.417692 4.317233
43 H 10.963590 9.207472 9.931606 8.786780 9.187769
44 O 10.858112 8.532095 9.093701 8.254184 8.492631
45 C 10.157066 9.095702 9.772819 8.997434 9.569339
46 H 10.920055 8.869647 9.393121 8.734624 9.024617
47 O 9.953862 9.477945 10.228206 9.385432 10.089315
48 O 10.576856 9.416018 9.993059 9.438819 9.943724
16 17 18 19 20
16 H 0.000000
17 C 2.093604 0.000000
18 C 3.125056 1.433803 0.000000
19 C 2.946597 1.370536 2.338021 0.000000
20 C 4.245084 2.327604 1.364392 2.491359 0.000000
21 H 3.373592 2.220054 1.083296 3.355814 2.168018
22 S 4.449903 2.568184 2.574301 1.730753 1.739943
23 H 3.168013 2.205519 3.383337 1.080740 3.546785
24 H 5.224925 3.377277 2.207367 3.542205 1.080781
25 O 3.180603 2.793141 3.499493 3.550013 4.498012
26 H 4.581858 4.135826 4.291256 5.067943 5.275965
27 O 5.556584 5.006093 5.015533 5.891096 5.892625
28 C 6.090874 5.565758 5.268962 6.605049 6.155831
29 C 7.459549 6.786339 6.359149 7.753375 7.084083
30 C 5.601046 5.325420 4.905206 6.541033 5.932880
31 C 8.272604 7.643522 7.028288 8.693452 7.727797
32 H 8.005843 7.219461 6.881744 8.049574 7.505055
33 C 6.644623 6.378734 5.742247 7.628301 6.683552
34 O 4.310996 4.350581 4.143496 5.640180 5.354028
35 C 7.930756 7.478882 6.768695 8.650969 7.557340
36 H 9.331720 8.624821 7.972094 9.623638 8.578792
37 H 6.641835 6.553278 5.859682 7.861475 6.837333
38 C 4.227144 4.637947 4.343702 6.004366 5.603620
39 C 9.129099 8.720272 7.890382 9.917636 8.617600
40 H 5.087189 5.696592 5.437817 7.059764 6.690955
41 H 3.321749 4.124680 4.092631 5.471841 5.425947
42 H 4.563618 4.673221 4.064519 6.026166 5.198542
43 H 9.804435 9.188463 8.268375 10.312340 8.847559
44 O 8.928929 8.630718 7.716817 9.877560 8.455528
45 C 10.078338 9.883329 9.184108 11.112265 10.007571
46 H 9.398807 9.285499 8.449715 10.570777 9.266758
47 O 10.665991 10.409606 9.782312 11.583842 10.582107
48 O 10.341808 10.346447 9.658788 11.633215 10.548977
21 22 23 24 25
21 H 0.000000
22 S 3.625141 0.000000
23 H 4.357085 2.466310 0.000000
24 H 2.650454 2.463280 4.574035 0.000000
25 O 3.656867 4.793868 3.837161 5.369474 0.000000
26 H 4.046346 5.985154 5.539003 5.896860 1.836747
27 O 4.708890 6.660125 6.382412 6.396545 2.749605
28 C 4.705175 7.218994 7.242612 6.489459 3.747778
29 C 5.784018 8.185030 8.415645 7.264662 5.007522
30 C 4.123202 7.188687 7.258468 6.242934 3.986476
31 C 6.300342 9.013895 9.442881 7.763657 6.148544
32 H 6.441783 8.448089 8.640741 7.698700 5.265520
33 C 4.817083 8.115267 8.424657 6.811905 5.346782
34 O 3.403319 6.508199 6.301939 5.843867 3.193851
35 C 5.889919 8.993645 9.460616 7.563907 6.305742
36 H 7.267681 9.853364 10.374221 8.539794 7.107757
37 H 4.843633 8.348338 8.686086 6.934503 5.859739
38 C 3.458135 6.865416 6.698586 6.047858 4.166803
39 C 6.938969 10.158405 10.776929 8.496766 7.758868
40 H 4.536556 7.959472 7.709787 7.101249 5.003382
41 H 3.368204 6.511577 6.070919 6.014536 3.897127
42 H 3.044398 6.638812 6.844102 5.478588 4.715987
43 H 7.363057 10.392345 11.203554 8.617364 8.297255
44 O 6.687481 10.087049 10.781522 8.287693 8.054140
45 C 8.234182 11.497340 11.905894 9.963590 8.634873
46 H 7.404840 10.881470 11.440181 9.150957 8.598407
47 O 8.901173 11.987442 12.330755 10.565759 8.897189
48 O 8.654470 12.079426 12.426047 10.519383 9.229217
26 27 28 29 30
26 H 0.000000
27 O 0.981859 0.000000
28 C 1.959960 1.362134 0.000000
29 C 3.210122 2.374868 1.395475 0.000000
30 C 2.522571 2.432508 1.411415 2.412672 0.000000
31 C 4.382814 3.660928 2.430363 1.396972 2.789355
32 H 3.530979 2.575393 2.133886 1.086317 3.390205
33 C 3.903456 3.693907 2.433766 2.781518 1.394778
34 O 2.292631 2.724343 2.348455 3.629699 1.375416
35 C 4.672523 4.189002 2.827425 2.427716 2.433694
36 H 5.328022 4.526530 3.408673 2.153204 3.874379
37 H 4.634375 4.588123 3.421751 3.863872 2.162259
38 C 3.656098 4.148403 3.661113 4.812219 2.401334
39 C 6.173227 5.709413 4.347884 3.828013 3.823624
40 H 4.306528 4.663326 4.027875 5.033631 2.719503
41 H 3.868047 4.554823 4.363035 5.631468 3.275681
42 H 4.231075 4.671780 4.039838 5.054241 2.731043
43 H 6.694292 6.154470 4.821620 4.073498 4.511422
44 O 6.669201 6.392819 5.058628 4.856253 4.181472
45 C 6.968187 6.438355 5.128432 4.516930 4.696744
46 H 7.195434 6.918612 5.591960 5.396000 4.680820
47 O 7.132025 6.467258 5.242607 4.387343 5.133075
48 O 7.665519 7.249248 5.955427 5.552825 5.288454
31 32 33 34 35
31 C 0.000000
32 H 2.166195 0.000000
33 C 2.408211 3.867724 0.000000
34 O 4.161827 4.481111 2.455711 0.000000
35 C 1.397668 3.416311 1.402461 3.722453 0.000000
36 H 1.085113 2.495178 3.393617 5.246388 2.151198
37 H 3.379897 4.950108 1.082621 2.747004 2.136658
38 C 5.048172 5.757681 2.846053 1.424280 4.248049
39 C 2.542756 4.707167 2.534469 4.989942 1.520652
40 H 5.088763 6.021492 2.823909 2.090324 4.157922
41 H 6.022107 6.496337 3.910603 2.015692 5.307858
42 H 5.114715 6.040445 2.841587 2.090791 4.182455
43 H 2.716223 4.799927 3.334064 5.744552 2.141178
44 O 3.728864 5.832970 2.794071 5.075730 2.441903
45 C 3.263980 5.281019 3.509565 5.828644 2.561174
46 H 4.253404 6.366359 3.301369 5.513967 2.986264
47 O 3.194906 4.934894 4.160272 6.356699 3.031964
48 O 4.380244 6.389922 4.042808 6.229894 3.445792
36 37 38 39 40
36 H 0.000000
37 H 4.275307 0.000000
38 C 6.113058 2.557411 0.000000
39 C 2.743427 2.699746 5.202926 0.000000
40 H 6.106305 2.350504 1.096204 4.933263 0.000000
41 H 7.099996 3.640345 1.089922 6.292617 1.785606
42 H 6.138826 2.350562 1.096306 4.969764 1.785491
43 H 2.565850 3.605122 6.058072 1.101717 5.906565
44 O 4.094981 2.393919 4.905475 1.418261 4.587261
45 C 3.226331 3.640862 6.021934 1.575397 5.510288
46 H 4.565490 2.808397 5.241293 1.857216 4.723083
47 O 2.845630 4.542829 6.773017 2.427634 6.302205
48 O 4.467600 3.847505 6.150363 2.382092 5.471086
41 42 43 44 45
41 H 0.000000
42 H 1.785985 0.000000
43 H 7.142184 5.734655 0.000000
44 O 5.965491 4.470910 2.071403 0.000000
45 C 7.080797 5.989754 2.163112 2.422381 0.000000
46 H 6.275631 4.922976 2.620728 0.990089 2.131298
47 O 7.810336 6.853424 2.672701 3.570216 1.248485
48 O 7.166991 6.104468 3.090061 2.523991 1.268530
46 47 48
46 H 0.000000
47 O 3.376388 0.000000
48 O 1.759485 2.267640 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.29D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.798221 4.433098 0.107928
2 6 0 1.079600 3.177605 -0.433458
3 6 0 2.407504 2.770073 -0.589260
4 6 0 3.451656 3.627949 -0.229272
5 6 0 3.165402 4.888288 0.298497
6 6 0 1.839047 5.291319 0.471051
7 1 0 -0.234115 4.744992 0.235043
8 1 0 0.285128 2.498494 -0.723222
9 1 0 4.480027 3.306286 -0.364841
10 1 0 3.978249 5.552626 0.575847
11 1 0 1.617925 6.271046 0.883674
12 7 0 2.690672 1.502752 -1.198867
13 1 0 3.248641 1.542316 -2.042692
14 6 0 2.779230 0.356076 -0.438882
15 7 0 3.305203 -0.730510 -1.092268
16 1 0 3.697144 -0.616070 -2.017272
17 6 0 3.501444 -1.980266 -0.441250
18 6 0 2.510913 -3.016298 -0.405523
19 6 0 4.679345 -2.346388 0.156139
20 6 0 2.952737 -4.140968 0.228099
21 1 0 1.520828 -2.904467 -0.830677
22 16 0 4.592136 -3.957857 0.781493
23 1 0 5.581694 -1.760339 0.257683
24 1 0 2.425791 -5.067994 0.404272
25 8 0 2.373549 0.291410 0.728782
26 1 0 0.603098 0.486588 1.177167
27 8 0 -0.130275 0.623282 1.815545
28 6 0 -1.319145 0.146382 1.352336
29 6 0 -2.396093 0.048223 2.234321
30 6 0 -1.511205 -0.239179 0.008257
31 6 0 -3.637662 -0.425763 1.803771
32 1 0 -2.239360 0.345852 3.267247
33 6 0 -2.750910 -0.717058 -0.416206
34 8 0 -0.405038 -0.098671 -0.796989
35 6 0 -3.829105 -0.815474 0.475257
36 1 0 -4.465658 -0.481937 2.502868
37 1 0 -2.906162 -1.035702 -1.439158
38 6 0 -0.524304 -0.458524 -2.169889
39 6 0 -5.182332 -1.308040 -0.013146
40 1 0 -1.290135 0.141138 -2.675431
41 1 0 0.449572 -0.256654 -2.615697
42 1 0 -0.767757 -1.521160 -2.285736
43 1 0 -5.608798 -1.972633 0.755114
44 8 0 -5.091241 -1.995220 -1.250462
45 6 0 -6.202175 -0.120713 -0.192171
46 1 0 -5.665763 -1.408434 -1.803528
47 8 0 -6.519731 0.539230 0.818941
48 8 0 -6.605848 0.019219 -1.386589
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1727202 0.0860065
0.0639548
Leave Link 202 at Thu Oct 20 16:37:11 2022, MaxMem= 27487764480 cpu:
0.1 elap: 0.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.5396593320 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3900
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.33D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 295
GePol: Fraction of low-weight points (<1% of avg) = 7.56%
GePol: Cavity surface area = 491.725 Ang**2
GePol: Cavity volume = 542.410 Ang**3
Leave Link 301 at Thu Oct 20 16:37:12 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 518 517 517 517 518 MxSgAt= 48 MxSgA2= 48.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:37:13 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 1.000000 0.000036 -0.000027 0.000380 Ang= 0.04 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84747313385
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45630000.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1131.
Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3189 200.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2532.
Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2974 253.
E= -1732.79351448635
DIIS: error= 2.08D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79351448635 IErMin= 1 ErrMin= 2.08D-04
ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 3.20D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=1.96D-05 MaxDP=1.22D-03 OVMax= 2.06D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.96D-05 CP: 1.00D+00
E= -1732.79358196231 Delta-E= -0.000067475964 Rises=F Damp=F
DIIS: error= 3.35D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358196231 IErMin= 2 ErrMin= 3.35D-05
ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 3.20D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.811D-01 0.108D+01
Coeff: -0.811D-01 0.108D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=3.03D-06 MaxDP=1.52D-04 DE=-6.75D-05 OVMax= 3.11D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.37D-06 CP: 1.00D+00 1.10D+00
E= -1732.79358267625 Delta-E= -0.000000713933 Rises=F Damp=F
DIIS: error= 2.08D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358267625 IErMin= 3 ErrMin= 2.08D-05
ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 4.41D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.488D-01 0.591D+00 0.457D+00
Coeff: -0.488D-01 0.591D+00 0.457D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.39D-06 MaxDP=1.30D-04 DE=-7.14D-07 OVMax= 1.82D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.04D-06 CP: 1.00D+00 1.11D+00 6.22D-01
E= -1732.79358294367 Delta-E= -0.000000267423 Rises=F Damp=F
DIIS: error= 7.77D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358294367 IErMin= 4 ErrMin= 7.77D-06
ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 3.52D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.932D-02 0.104D+00 0.264D+00 0.641D+00
Coeff: -0.932D-02 0.104D+00 0.264D+00 0.641D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.33D-07 MaxDP=3.11D-05 DE=-2.67D-07 OVMax= 4.54D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 2.99D-07 CP: 1.00D+00 1.11D+00 7.15D-01 8.01D-01
E= -1732.79358297832 Delta-E= -0.000000034651 Rises=F Damp=F
DIIS: error= 1.86D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358297832 IErMin= 5 ErrMin= 1.86D-06
ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 4.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.868D-03 0.274D-02 0.902D-01 0.303D+00 0.605D+00
Coeff: -0.868D-03 0.274D-02 0.902D-01 0.303D+00 0.605D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.41D-07 MaxDP=9.81D-06 DE=-3.47D-08 OVMax= 1.84D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.05D-07 CP: 1.00D+00 1.11D+00 7.32D-01 8.32D-01 7.37D-01
E= -1732.79358298010 Delta-E= -0.000000001784 Rises=F Damp=F
DIIS: error= 1.22D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358298010 IErMin= 6 ErrMin= 1.22D-06
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-10 BMatP= 2.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-02-0.170D-01 0.135D-01 0.884D-01 0.398D+00 0.516D+00
Coeff: 0.102D-02-0.170D-01 0.135D-01 0.884D-01 0.398D+00 0.516D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.09D-08 MaxDP=4.31D-06 DE=-1.78D-09 OVMax= 9.05D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 2.91D-08 CP: 1.00D+00 1.11D+00 7.36D-01 8.44D-01 7.66D-01
CP: 5.19D-01
E= -1732.79358298089 Delta-E= -0.000000000781 Rises=F Damp=F
DIIS: error= 2.42D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358298089 IErMin= 7 ErrMin= 2.42D-07
ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 9.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.614D-03-0.963D-02 0.190D-02 0.302D-01 0.185D+00 0.291D+00
Coeff-Com: 0.501D+00
Coeff: 0.614D-03-0.963D-02 0.190D-02 0.302D-01 0.185D+00 0.291D+00
Coeff: 0.501D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.44D-08 MaxDP=9.62D-07 DE=-7.81D-10 OVMax= 1.84D-06
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.15D-08 CP: 1.00D+00 1.11D+00 7.37D-01 8.45D-01 7.72D-01
CP: 5.46D-01 7.34D-01
E= -1732.79358298091 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 7.28D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358298091 IErMin= 8 ErrMin= 7.28D-08
ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-12 BMatP= 5.08D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-03-0.283D-02-0.822D-03 0.422D-02 0.469D-01 0.898D-01
Coeff-Com: 0.270D+00 0.592D+00
Coeff: 0.191D-03-0.283D-02-0.822D-03 0.422D-02 0.469D-01 0.898D-01
Coeff: 0.270D+00 0.592D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=4.91D-09 MaxDP=3.03D-07 DE=-2.23D-11 OVMax= 4.77D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358298 A.U. after 8 cycles
NFock= 8 Conv=0.49D-08 -V/T= 2.0079
KE= 1.719271801077D+03 PE=-9.668711871314D+03 EE= 3.424106827924D+03
Leave Link 502 at Thu Oct 20 16:38:32 2022, MaxMem= 27487764480 cpu:
586.1 elap: 74.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 284
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:38:35 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28980161D+01 1.37528103D-01-2.54244948D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000001231 0.000002606 -0.000006586
2 6 -0.001160260 0.001752455 0.001494528
3 6 0.001735899 -0.001774116 -0.003261841
4 6 0.000004576 0.000004152 0.000004394
5 6 -0.000005338 0.000001065 0.000001427
6 6 0.000002062 0.000002644 0.000000432
7 1 -0.000001882 0.000002639 0.000000936
8 1 0.000000800 0.000007974 -0.000001395
9 1 -0.000001360 0.000002423 0.000002238
10 1 0.000000152 0.000001180 0.000000352
11 1 0.000000436 -0.000000207 -0.000000246
12 7 -0.000616902 -0.001716292 0.003881570
13 1 0.000015526 0.000007083 -0.000034457
14 6 -0.000149137 0.002485770 -0.003172004
15 7 0.000533619 -0.000468905 0.001998779
16 1 0.000005675 -0.000012598 0.000022237
17 6 -0.000944314 -0.001327145 -0.001466709
18 6 0.000580467 0.001095034 0.000564811
19 6 0.000001038 0.000006348 0.000007473
20 6 -0.000004104 -0.000007141 0.000014161
21 1 -0.000005226 -0.000004716 -0.000008159
22 16 0.000001412 -0.000008906 -0.000014473
23 1 0.000000993 0.000004499 0.000004988
24 1 0.000001751 0.000001255 -0.000003397
25 8 0.000026407 -0.000022835 -0.000041466
26 1 -0.000050347 -0.000045823 0.000008122
27 8 0.000056408 0.000010286 -0.000019519
28 6 -0.000021840 0.000011535 0.000027328
29 6 -0.000009694 -0.000014411 -0.000017156
30 6 0.000027597 0.000014190 -0.000000317
31 6 0.000003900 0.000047152 0.000046584
32 1 -0.000006697 0.000005038 0.000001976
33 6 -0.000033083 -0.000020975 0.000016342
34 8 -0.000027221 -0.000025832 -0.000009311
35 6 0.000019448 -0.000018749 -0.000007616
36 1 0.000022401 -0.000004163 -0.000015260
37 1 0.000012733 0.000003115 -0.000011165
38 6 0.000019551 0.000028579 0.000032392
39 6 -0.000079103 -0.000087881 -0.000045083
40 1 -0.000004561 -0.000007753 -0.000004783
41 1 -0.000001450 -0.000004004 -0.000001617
42 1 -0.000002482 0.000000935 -0.000001909
43 1 -0.000005252 0.000008491 -0.000007771
44 8 0.000011039 0.000043876 0.000078923
45 6 0.000026311 0.000063966 0.000008835
46 1 0.000020928 -0.000002786 -0.000017158
47 8 -0.000029117 -0.000038287 -0.000028576
48 8 0.000027012 -0.000000764 -0.000020854
-------------------------------------------------------------------
Cartesian Forces: Max 0.003881570 RMS 0.000693872
Leave Link 716 at Thu Oct 20 16:39:03 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:39:04 2022, MaxMem= 27487764480 cpu:
6.3 elap: 1.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.429206 1.453618 -0.475976
2 6 0 3.159096 1.012788 -0.851428
3 6 0 2.539263 -0.013287 -0.132627
4 6 0 3.200298 -0.615389 0.942631
5 6 0 4.476343 -0.180733 1.305607
6 6 0 5.091023 0.856124 0.599541
7 1 0 4.906086 2.255879 -1.031046
8 1 0 2.630516 1.462642 -1.684864
9 1 0 2.714693 -1.419609 1.487414
10 1 0 4.987676 -0.650917 2.140142
11 1 0 6.082640 1.194551 0.884464
12 7 0 1.258875 -0.499909 -0.558612
13 1 0 1.226374 -1.481550 -0.803959
14 6 0 0.094250 0.073572 -0.095724
15 7 0 -1.048967 -0.634492 -0.373427
16 1 0 -0.977096 -1.566904 -0.757980
17 6 0 -2.327905 -0.206394 0.080189
18 6 0 -3.184859 0.657327 -0.678226
19 6 0 -2.899984 -0.633874 1.249958
20 6 0 -4.382533 0.877877 -0.062992
21 1 0 -2.898597 1.089038 -1.629643
22 16 0 -4.489324 0.022290 1.448265
23 1 0 -2.475665 -1.293136 1.993832
24 1 0 -5.212674 1.483217 -0.398421
25 8 0 0.068468 1.167923 0.482131
26 1 0 0.537144 2.736015 -0.357679
27 8 0 0.777809 3.687689 -0.367072
28 6 0 0.516679 4.278300 -1.566466
29 6 0 0.581294 5.668946 -1.661661
30 6 0 0.197384 3.537160 -2.724462
31 6 0 0.331024 6.319317 -2.872454
32 1 0 0.826552 6.231726 -0.765455
33 6 0 -0.056953 4.190816 -3.930020
34 8 0 0.167395 2.173500 -2.547499
35 6 0 0.007488 5.589021 -4.019267
36 1 0 0.399112 7.400881 -2.928022
37 1 0 -0.323380 3.636098 -4.820735
38 6 0 -0.131168 1.356761 -3.675587
39 6 0 -0.240083 6.282409 -5.349671
40 1 0 0.601795 1.500152 -4.477994
41 1 0 -0.084383 0.328110 -3.318396
42 1 0 -1.134370 1.564112 -4.066032
43 1 0 -0.838381 7.188651 -5.163830
44 8 0 -0.907557 5.443969 -6.278556
45 6 0 1.105919 6.764253 -6.011911
46 1 0 -0.221435 5.415052 -6.991739
47 8 0 1.789487 7.613626 -5.403583
48 8 0 1.335879 6.221080 -7.134949
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395878 0.000000
3 C 2.416937 1.397747 0.000000
4 C 2.793465 2.423078 1.398454 0.000000
5 C 2.418132 2.795073 2.418437 1.396055 0.000000
6 C 1.397046 2.421198 2.793462 2.420311 1.396937
7 H 1.085882 2.151630 3.399724 3.879342 3.403190
8 H 2.167205 1.084611 2.143859 3.398028 3.879520
9 H 3.879418 3.403561 2.152452 1.085988 2.161314
10 H 3.403679 3.880865 3.400997 2.151748 1.085810
11 H 2.156793 3.404919 3.879288 3.403993 2.156145
12 N 3.724794 2.446391 1.434453 2.456865 3.732196
13 H 4.356709 3.155850 2.080904 2.774380 4.087138
14 C 4.565190 3.293401 2.446833 3.346697 4.607726
15 N 5.863540 4.544206 3.649558 4.448441 5.792591
16 H 6.199288 4.875615 3.894813 4.609563 5.993318
17 C 6.980223 5.697499 4.875644 5.610001 6.913762
18 C 7.658262 6.356266 5.789039 6.709487 7.958138
19 C 7.813674 6.621160 5.646421 6.108046 7.390442
20 C 8.840180 7.583930 6.979275 7.793616 9.026262
21 H 7.427016 6.107952 5.746868 6.835070 8.038517
22 S 9.235344 8.047857 7.204271 7.732566 8.969100
23 H 7.830827 6.720366 5.595476 5.812136 7.074003
24 H 9.642237 8.397204 7.899537 8.773862 9.977449
25 O 4.473883 3.369633 2.806779 3.633265 4.682557
26 H 4.099595 3.176150 3.408487 4.473823 5.176024
27 O 4.282014 3.613893 4.105473 5.108841 5.607290
28 C 4.947309 4.261128 4.956254 6.119278 6.618967
29 C 5.829346 5.383433 6.201561 7.289334 7.628554
30 C 5.225434 4.318848 4.980731 6.301486 6.955119
31 C 6.798032 6.343641 7.244642 8.418893 8.768724
32 H 5.991097 5.717121 6.506461 7.445483 7.663544
33 C 6.288744 5.469969 6.231774 7.579711 8.189811
34 O 4.792961 3.629625 4.029814 5.399760 6.241464
35 C 7.014846 6.396072 7.273355 8.562077 9.034102
36 H 7.591056 7.262058 8.207580 9.332158 9.593138
37 H 6.799061 5.896167 6.594777 7.981719 8.668195
38 C 5.571706 4.349716 4.643361 6.026274 6.957395
39 C 8.298939 7.717352 8.635861 9.950322 10.407190
40 H 5.537814 4.464223 4.992643 6.372668 7.161531
41 H 5.451478 4.132175 4.141159 5.462204 6.514642
42 H 6.622243 5.391798 5.608515 6.973254 7.961099
43 H 9.089227 8.527480 9.412193 10.700599 11.153821
44 O 8.835943 8.101034 8.912612 10.282793 10.869369
45 C 8.360243 7.995341 9.086006 10.354284 10.636666
46 H 8.931775 8.277157 9.172553 10.537016 11.055672
47 O 8.318361 8.134433 9.301341 10.487207 10.629415
48 O 8.754387 8.362599 9.452406 10.745263 11.049376
6 7 8 9 10
6 C 0.000000
7 H 2.156926 0.000000
8 H 3.411813 2.496983 0.000000
9 H 3.407964 4.965285 4.286934 0.000000
10 H 2.157615 4.302622 4.965280 2.486643 0.000000
11 H 1.085826 2.485935 4.311668 4.305863 2.486248
12 N 4.226760 4.595618 2.646025 2.674224 4.605435
13 H 4.729698 5.249784 3.378739 2.733006 4.848203
14 C 5.105244 5.365729 3.299625 3.406265 5.428591
15 N 6.392815 6.652020 4.433558 4.271332 6.539064
16 H 6.673529 7.021400 4.801262 4.323517 6.694524
17 C 7.512600 7.721933 5.521506 5.374009 7.613063
18 C 8.376302 8.254892 5.956546 6.618790 8.743285
19 C 8.154712 8.630665 6.602650 5.674361 7.937752
20 C 9.496720 9.440046 7.221861 7.619241 9.746375
21 H 8.298044 7.914096 5.541996 6.893358 8.912465
22 S 9.653946 9.970438 7.910956 7.347004 9.526040
23 H 7.988626 8.731303 6.870240 5.216539 7.492350
24 H 10.370889 10.167916 7.948018 8.650198 10.725948
25 O 5.033593 5.184197 3.368504 3.835156 5.500525
26 H 5.018772 4.446527 2.786593 5.041359 6.125165
27 O 5.249374 4.419685 3.181184 5.768461 6.544663
28 C 6.109624 4.862484 3.522819 6.828149 7.617476
29 C 6.972371 5.545316 4.678979 8.044606 8.591309
30 C 6.494972 5.165386 3.362220 6.974691 8.009448
31 C 8.034850 6.390110 5.503211 9.196810 9.767020
32 H 6.996144 5.702674 5.181097 8.196550 8.551504
33 C 7.624877 6.064634 4.439160 8.276925 9.259456
34 O 5.990113 4.976103 2.704888 5.973247 7.292902
35 C 8.341225 6.635929 5.418183 9.315223 10.083522
36 H 8.791563 7.098054 6.464309 10.132080 10.562796
37 H 8.150056 6.604094 4.825256 8.636134 9.748827
38 C 6.767470 5.759856 3.406037 6.516421 8.003502
39 C 9.657039 7.832402 6.700844 10.714361 11.467248
40 H 6.808032 5.565922 3.452345 6.969607 8.225738
41 H 6.512593 5.818337 3.365452 5.829680 7.515313
42 H 7.811808 6.795351 4.455853 7.386382 8.994576
43 H 10.415142 8.626183 7.544775 11.444017 12.196301
44 O 10.214671 8.455692 7.033557 10.979057 11.948886
45 C 9.721026 7.718531 7.011049 11.216222 11.683696
46 H 10.326354 8.473589 7.205421 11.279604 12.137631
47 O 9.622966 7.585362 7.236768 11.399175 11.637821
48 O 10.134407 8.107209 7.349983 11.602862 12.107324
11 12 13 14 15
11 H 0.000000
12 N 5.312473 0.000000
13 H 5.796172 1.012360 0.000000
14 C 6.170752 1.378222 2.049807 0.000000
15 N 7.469104 2.319169 2.465775 1.373106 0.000000
16 H 7.756489 2.485516 2.205602 2.068218 1.011157
17 C 8.564273 3.655025 3.878227 2.444619 1.422925
18 C 9.413669 4.593504 4.904038 3.381218 2.514703
19 C 9.174109 4.537067 4.686573 3.358092 2.462040
20 C 10.512745 5.828329 6.129908 4.548579 3.673730
21 H 9.327084 4.577820 4.930017 3.513006 2.823077
22 S 10.651690 6.110813 6.324813 4.836909 3.947908
23 H 8.981307 4.592491 4.644161 3.583100 2.841337
24 H 11.371598 6.770479 7.100398 5.499288 4.671377
25 O 6.027673 2.298233 3.164567 1.237814 2.286775
26 H 5.888255 3.321516 4.296750 2.711711 3.725092
27 O 5.993606 4.219489 5.207026 3.688187 4.692377
28 C 6.818833 4.939423 5.853286 4.474512 5.292458
29 C 7.534439 6.303222 7.230587 5.830744 6.637065
30 C 7.290295 4.702722 5.471253 4.349407 4.948075
31 C 8.570808 7.260621 8.119967 6.839270 7.516979
32 H 7.464705 6.748674 7.723728 6.237601 7.128549
33 C 8.357719 5.924584 6.602645 5.628177 6.075940
34 O 6.908461 3.506296 4.185781 3.228970 3.753791
35 C 8.959096 7.114574 7.862370 6.769186 7.289743
36 H 9.238835 8.293116 9.170256 7.861571 8.555122
37 H 8.918943 6.146200 6.687791 5.932262 6.208298
38 C 7.709202 3.885226 4.259716 3.809567 3.963799
39 C 10.233649 8.438066 9.115540 8.140356 8.559254
40 H 7.673917 4.448994 4.772754 4.636487 4.912147
41 H 7.513117 3.179052 3.363830 3.237640 3.244976
42 H 8.759522 4.721208 5.048791 4.415265 4.298429
43 H 10.973223 9.204372 9.921899 8.785205 9.175721
44 O 10.873328 8.528826 9.082273 8.250587 8.475744
45 C 10.166087 9.084598 9.753489 8.988323 9.548689
46 H 10.935656 8.863589 9.378054 8.728464 9.004657
47 O 9.958676 9.464922 10.207638 9.375479 10.069297
48 O 10.588140 9.403501 9.971156 9.427841 9.919907
16 17 18 19 20
16 H 0.000000
17 C 2.092415 0.000000
18 C 3.134929 1.433729 0.000000
19 C 2.932552 1.370537 2.338001 0.000000
20 C 4.249349 2.327583 1.364397 2.491421 0.000000
21 H 3.392048 2.219765 1.083288 3.355671 2.168190
22 S 4.441712 2.568202 2.574270 1.730860 1.739923
23 H 3.145335 2.205646 3.383365 1.080751 3.546825
24 H 5.231887 3.377239 2.207355 3.542281 1.080778
25 O 3.179678 2.791578 3.491601 3.556366 4.493629
26 H 4.579112 4.130134 4.275161 5.074889 5.267138
27 O 5.553670 5.000938 4.998264 5.900581 5.883591
28 C 6.086987 5.560180 5.253741 6.613265 6.150251
29 C 7.456724 6.783591 6.345658 7.766747 7.081643
30 C 5.594455 5.315764 4.890817 6.541195 5.927128
31 C 8.268897 7.640217 7.016709 8.705203 7.727870
32 H 8.004488 7.219079 6.868257 8.067554 7.502781
33 C 6.637758 6.369808 5.730925 7.628409 6.681326
34 O 4.301494 4.335339 4.126811 5.631238 5.343525
35 C 7.925443 7.473046 6.758345 8.656935 7.557729
36 H 9.328676 8.623027 7.961278 9.638301 8.580333
37 H 6.633592 6.542317 5.849916 7.856517 6.835248
38 C 4.216140 4.623306 4.335713 5.990823 5.599489
39 C 9.123515 8.714754 7.882617 9.922961 8.620779
40 H 5.073285 5.680886 5.430224 7.044569 6.687525
41 H 3.308133 4.107246 4.085564 5.451869 5.419778
42 H 4.557543 4.663729 4.062511 6.017332 5.200559
43 H 9.802575 9.187224 8.263461 10.323699 8.854683
44 O 8.923784 8.624246 7.711143 9.878687 8.459189
45 C 10.067319 9.873943 9.173522 11.113698 10.008105
46 H 9.390339 9.276316 8.442646 10.568334 9.268669
47 O 10.654470 10.400836 9.770528 11.588011 10.582347
48 O 10.328033 10.334116 9.647885 11.629256 10.548110
21 22 23 24 25
21 H 0.000000
22 S 3.625173 0.000000
23 H 4.356971 2.466335 0.000000
24 H 2.650705 2.463288 4.574082 0.000000
25 O 3.642704 4.797850 3.848982 5.363324 0.000000
26 H 4.016808 5.990920 5.553439 5.884860 1.839525
27 O 4.675792 6.668830 6.400593 6.383303 2.752006
28 C 4.673274 7.229266 7.257461 6.480918 3.751279
29 C 5.752063 8.201679 8.436719 7.258524 5.011791
30 C 4.095977 7.192441 7.262180 6.236816 3.989004
31 C 6.271432 9.030887 9.460850 7.761527 6.152971
32 H 6.408650 8.468542 8.668440 7.691249 5.270035
33 C 4.794549 8.120867 8.427095 6.810635 5.349832
34 O 3.379176 6.502220 6.295000 5.834396 3.193687
35 C 5.865618 9.005760 9.470348 7.564274 6.309708
36 H 7.238787 9.873819 10.395909 8.538722 7.112541
37 H 4.827248 8.349554 8.681475 6.935197 5.862237
38 C 3.451989 6.857710 6.682884 6.047934 4.166790
39 C 6.919350 10.171385 10.784886 8.501399 7.762931
40 H 4.531541 7.951359 7.691408 7.102905 4.999765
41 H 3.369080 6.497545 6.047019 6.013309 3.895210
42 H 3.045355 6.636294 6.832635 5.485479 4.721184
43 H 7.344402 10.411816 11.218446 8.625284 8.303519
44 O 6.673983 10.095911 10.783318 8.294430 8.058790
45 C 8.212703 11.507173 11.909710 9.966204 8.635265
46 H 7.391459 10.887168 11.437737 9.156617 8.601215
47 O 8.876430 11.999987 12.338707 10.567111 8.896665
48 O 8.635800 12.084269 12.422800 10.521963 9.228253
26 27 28 29 30
26 H 0.000000
27 O 0.981678 0.000000
28 C 1.959650 1.362188 0.000000
29 C 3.210048 2.374860 1.395398 0.000000
30 C 2.521693 2.432455 1.411450 2.412767 0.000000
31 C 4.382538 3.660877 2.430190 1.397009 2.789294
32 H 3.531294 2.575502 2.133897 1.086305 3.390317
33 C 3.902694 3.693854 2.433741 2.781669 1.394748
34 O 2.290950 2.723901 2.348320 3.629624 1.375422
35 C 4.671981 4.188911 2.827277 2.427745 2.433662
36 H 5.327917 4.526551 3.408544 2.153244 3.874335
37 H 4.633521 4.588070 3.421752 3.864020 2.162254
38 C 3.654791 4.147979 3.661077 4.812321 2.401401
39 C 6.172600 5.709200 4.347618 3.827847 3.823544
40 H 4.302154 4.660040 4.025213 5.031003 2.718055
41 H 3.866542 4.554169 4.362858 5.631379 3.275691
42 H 4.233108 4.674218 4.042352 5.057091 2.732453
43 H 6.694559 6.154485 4.821551 4.073102 4.511840
44 O 6.669105 6.393013 5.058757 4.856234 4.181913
45 C 6.965670 6.437166 5.127294 4.516592 4.695411
46 H 7.194681 6.918705 5.592013 5.396162 4.680976
47 O 7.128857 6.465517 5.240984 4.386740 5.131282
48 O 7.662575 7.248011 5.954283 5.552579 5.286964
31 32 33 34 35
31 C 0.000000
32 H 2.166256 0.000000
33 C 2.408214 3.867864 0.000000
34 O 4.161751 4.481001 2.455862 0.000000
35 C 1.397565 3.416318 1.402531 3.722560 0.000000
36 H 1.085129 2.495260 3.393599 5.246333 2.151052
37 H 3.379898 4.950245 1.082620 2.747299 2.136757
38 C 5.048327 5.757723 2.846420 1.424354 4.248454
39 C 2.542466 4.706944 2.534504 4.990125 1.520545
40 H 5.086790 6.018409 2.823808 2.090193 4.157220
41 H 6.022125 6.496152 3.910924 2.015722 5.308186
42 H 5.117029 6.043645 2.842341 2.090906 4.184007
43 H 2.715447 4.799313 3.334656 5.745303 2.141106
44 O 3.728519 5.832836 2.794556 5.076640 2.441871
45 C 3.264142 5.280808 3.508435 5.827348 2.560928
46 H 4.253401 6.366463 3.301504 5.514537 2.986346
47 O 3.195147 4.934483 4.158889 6.354791 3.031647
48 O 4.380440 6.389834 4.041475 6.228399 3.445519
36 37 38 39 40
36 H 0.000000
37 H 4.275272 0.000000
38 C 6.113218 2.558063 0.000000
39 C 2.742979 2.699940 5.203501 0.000000
40 H 6.104269 2.352804 1.096199 4.933413 0.000000
41 H 7.100017 3.641006 1.089907 6.293170 1.785830
42 H 6.141214 2.349555 1.096292 4.970896 1.785518
43 H 2.564229 3.606046 6.060194 1.101713 5.907918
44 O 4.094261 2.394765 4.907494 1.418214 4.590627
45 C 3.227266 3.639663 6.019116 1.575581 5.506160
46 H 4.565347 2.808617 5.241635 1.857160 4.724729
47 O 2.847246 4.541437 6.769287 2.427797 6.296181
48 O 4.468523 3.845889 6.146626 2.382149 5.466759
41 42 43 44 45
41 H 0.000000
42 H 1.785814 0.000000
43 H 7.144309 5.738310 0.000000
44 O 5.967593 4.472135 2.071549 0.000000
45 C 7.077837 5.987220 2.163252 2.422465 0.000000
46 H 6.276082 4.921681 2.620597 0.990066 2.131261
47 O 7.806288 6.850883 2.672785 3.570300 1.248505
48 O 7.163122 6.099814 3.090131 2.523949 1.268516
46 47 48
46 H 0.000000
47 O 3.376355 0.000000
48 O 1.759380 2.267724 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.87D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.804493 4.437411 0.112856
2 6 0 1.080264 3.180867 -0.428922
3 6 0 2.406414 2.770049 -0.590943
4 6 0 3.454421 3.625601 -0.236847
5 6 0 3.173743 4.886983 0.291459
6 6 0 1.849218 5.293296 0.470274
7 1 0 -0.226445 4.751894 0.244799
8 1 0 0.282783 2.503473 -0.714478
9 1 0 4.481302 3.301359 -0.377397
10 1 0 3.989489 5.549605 0.564358
11 1 0 1.632547 6.273827 0.883349
12 7 0 2.682985 1.501399 -1.200610
13 1 0 3.232159 1.537732 -2.050293
14 6 0 2.772412 0.355447 -0.440155
15 7 0 3.285828 -0.735646 -1.096920
16 1 0 3.688678 -0.619852 -2.017106
17 6 0 3.492864 -1.980599 -0.439695
18 6 0 2.501261 -3.014321 -0.378710
19 6 0 4.682021 -2.346229 0.135277
20 6 0 2.953307 -4.136502 0.252117
21 1 0 1.502990 -2.902076 -0.784136
22 16 0 4.604130 -3.954345 0.770708
23 1 0 5.587720 -1.761956 0.215016
24 1 0 2.428038 -5.061394 0.443815
25 8 0 2.374934 0.293999 0.730495
26 1 0 0.601146 0.484162 1.179230
27 8 0 -0.131959 0.622491 1.817286
28 6 0 -1.321148 0.145992 1.354324
29 6 0 -2.399729 0.054353 2.234892
30 6 0 -1.511490 -0.245660 0.011726
31 6 0 -3.641514 -0.419079 1.804233
32 1 0 -2.244309 0.356747 3.266619
33 6 0 -2.751457 -0.722748 -0.412764
34 8 0 -0.403165 -0.111853 -0.791703
35 6 0 -3.831468 -0.814550 0.477315
36 1 0 -4.470908 -0.470329 2.502075
37 1 0 -2.905510 -1.046115 -1.434414
38 6 0 -0.522257 -0.471355 -2.164786
39 6 0 -5.185130 -1.305536 -0.011140
40 1 0 -1.286047 0.130578 -2.670706
41 1 0 0.452640 -0.272446 -2.609653
42 1 0 -0.768590 -1.533277 -2.280967
43 1 0 -5.615651 -1.963897 0.760212
44 8 0 -5.093755 -2.000211 -1.244188
45 6 0 -6.200340 -0.115438 -0.199473
46 1 0 -5.665458 -1.414985 -1.801768
47 8 0 -6.517670 0.551645 0.807040
48 8 0 -6.600843 0.018718 -1.395605
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1727842 0.0860030
0.0639460
Leave Link 202 at Thu Oct 20 16:39:04 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.7438660719 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3892
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.28D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 287
GePol: Fraction of low-weight points (<1% of avg) = 7.37%
GePol: Cavity surface area = 491.462 Ang**2
GePol: Cavity volume = 542.515 Ang**3
Leave Link 301 at Thu Oct 20 16:39:05 2022, MaxMem= 27487764480 cpu:
2.5 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 516 522 523 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:39:08 2022, MaxMem= 27487764480 cpu:
18.4 elap: 2.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:39:08 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 1.000000 0.000549 -0.000105 0.000133 Ang= 0.07 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84744929563
Leave Link 401 at Thu Oct 20 16:39:13 2022, MaxMem= 27487764480 cpu:
35.4 elap: 5.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45442992.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1630.
Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2899 1398.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630.
Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3565 2542.
E= -1732.79274767494
DIIS: error= 8.02D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79274767494 IErMin= 1 ErrMin= 8.02D-04
ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 3.91D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=6.93D-05 MaxDP=4.40D-03 OVMax= 7.11D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 6.93D-05 CP: 1.00D+00
E= -1732.79357084107 Delta-E= -0.000823166129 Rises=F Damp=F
DIIS: error= 1.24D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79357084107 IErMin= 2 ErrMin= 1.24D-04
ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 3.91D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
Coeff-Com: -0.794D-01 0.108D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.793D-01 0.108D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.09D-05 MaxDP=5.83D-04 DE=-8.23D-04 OVMax= 1.10D-03

Cycle 3 Pass 1 IDiag 1:

RMSU= 8.76D-06 CP: 1.00D+00 1.09D+00
E= -1732.79357851355 Delta-E= -0.000007672489 Rises=F Damp=F
DIIS: error= 7.54D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79357851355 IErMin= 3 ErrMin= 7.54D-05
ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-06 BMatP= 5.75D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.508D-01 0.619D+00 0.432D+00
Coeff: -0.508D-01 0.619D+00 0.432D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.26D-06 MaxDP=3.74D-04 DE=-7.67D-06 OVMax= 6.94D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 3.75D-06 CP: 1.00D+00 1.10D+00 5.87D-01
E= -1732.79358305536 Delta-E= -0.000004541801 Rises=F Damp=F
DIIS: error= 3.08D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358305536 IErMin= 4 ErrMin= 3.08D-05
ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 5.75D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.106D-01 0.120D+00 0.243D+00 0.647D+00
Coeff: -0.106D-01 0.120D+00 0.243D+00 0.647D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=1.17D-04 DE=-4.54D-06 OVMax= 2.43D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.15D-06 CP: 1.00D+00 1.11D+00 6.70D-01 8.18D-01
E= -1732.79358347903 Delta-E= -0.000000423671 Rises=F Damp=F
DIIS: error= 9.12D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358347903 IErMin= 5 ErrMin= 9.12D-06
ErrMax= 9.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 5.56D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.171D-02 0.129D-01 0.948D-01 0.342D+00 0.552D+00
Coeff: -0.171D-02 0.129D-01 0.948D-01 0.342D+00 0.552D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.69D-07 MaxDP=4.16D-05 DE=-4.24D-07 OVMax= 7.63D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 4.16D-07 CP: 1.00D+00 1.11D+00 6.88D-01 8.50D-01 7.11D-01
E= -1732.79358351724 Delta-E= -0.000000038213 Rises=F Damp=F
DIIS: error= 3.94D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358351724 IErMin= 6 ErrMin= 3.94D-06
ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 5.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.965D-03-0.165D-01 0.119D-01 0.890D-01 0.347D+00 0.568D+00
Coeff: 0.965D-03-0.165D-01 0.119D-01 0.890D-01 0.347D+00 0.568D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.29D-07 MaxDP=1.47D-05 DE=-3.82D-08 OVMax= 3.41D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.09D-07 CP: 1.00D+00 1.11D+00 6.92D-01 8.65D-01 7.44D-01
CP: 5.53D-01
E= -1732.79358352705 Delta-E= -0.000000009814 Rises=F Damp=F
DIIS: error= 9.57D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358352705 IErMin= 7 ErrMin= 9.57D-07
ErrMax= 9.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 1.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.625D-03-0.990D-02 0.916D-03 0.287D-01 0.159D+00 0.317D+00
Coeff-Com: 0.504D+00
Coeff: 0.625D-03-0.990D-02 0.916D-03 0.287D-01 0.159D+00 0.317D+00
Coeff: 0.504D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=5.45D-08 MaxDP=3.45D-06 DE=-9.81D-09 OVMax= 6.45D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 4.36D-08 CP: 1.00D+00 1.11D+00 6.93D-01 8.66D-01 7.49D-01
CP: 5.84D-01 7.37D-01
E= -1732.79358352765 Delta-E= -0.000000000595 Rises=F Damp=F
DIIS: error= 2.63D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358352765 IErMin= 8 ErrMin= 2.63D-07
ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 7.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.195D-03-0.290D-02-0.101D-02 0.344D-02 0.385D-01 0.942D-01
Coeff-Com: 0.259D+00 0.608D+00
Coeff: 0.195D-03-0.290D-02-0.101D-02 0.344D-02 0.385D-01 0.942D-01
Coeff: 0.259D+00 0.608D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.78D-08 MaxDP=1.15D-06 DE=-5.95D-10 OVMax= 1.62D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 1.29D-08 CP: 1.00D+00 1.11D+00 6.93D-01 8.67D-01 7.53D-01
CP: 5.92D-01 7.90D-01 7.93D-01
E= -1732.79358352772 Delta-E= -0.000000000071 Rises=F Damp=F
DIIS: error= 8.89D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79358352772 IErMin= 9 ErrMin= 8.89D-08
ErrMax= 8.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-12 BMatP= 5.87D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.313D-04-0.376D-03-0.654D-03-0.157D-02 0.211D-02 0.140D-01
Coeff-Com: 0.783D-01 0.312D+00 0.597D+00
Coeff: 0.313D-04-0.376D-03-0.654D-03-0.157D-02 0.211D-02 0.140D-01
Coeff: 0.783D-01 0.312D+00 0.597D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=6.18D-09 MaxDP=5.68D-07 DE=-7.14D-11 OVMax= 8.20D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358353 A.U. after 9 cycles
NFock= 9 Conv=0.62D-08 -V/T= 2.0079
KE= 1.719272058508D+03 PE=-9.669114771627D+03 EE= 3.424305263520D+03
Leave Link 502 at Thu Oct 20 16:40:35 2022, MaxMem= 27487764480 cpu:
645.6 elap: 81.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 282
Leave Link 701 at Thu Oct 20 16:40:38 2022, MaxMem= 27487764480 cpu:
27.2 elap: 3.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:40:38 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:41:06 2022, MaxMem= 27487764480 cpu:
217.7 elap: 27.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28884550D+01 1.37697648D-01-2.52807947D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000350 0.000004778 -0.000008922
2 6 -0.001154038 0.001738750 0.001497714
3 6 0.001744583 -0.001745588 -0.003295595
4 6 0.000011511 0.000005053 0.000004450
5 6 -0.000007482 0.000002898 0.000003373
6 6 0.000004791 -0.000000060 0.000004730
7 1 -0.000000656 0.000003544 0.000001289
8 1 0.000005026 0.000007955 0.000009139
9 1 -0.000004085 0.000003902 0.000004431
10 1 -0.000001149 -0.000000931 0.000000536
11 1 0.000000311 0.000000760 -0.000004469
12 7 -0.000695087 -0.001770331 0.003930054
13 1 0.000023084 0.000000873 -0.000045812
14 6 -0.000114830 0.002599299 -0.003290446
15 7 0.000570414 -0.000571090 0.002247605
16 1 0.000039813 -0.000003955 -0.000005126
17 6 -0.001068637 -0.001464567 -0.001673876
18 6 0.000632738 0.001216727 0.000652477
19 6 0.000010543 0.000020007 0.000014093
20 6 0.000006355 -0.000002082 0.000013029
21 1 -0.000011627 -0.000009415 -0.000012807
22 16 -0.000003868 -0.000026836 -0.000012958
23 1 0.000001341 0.000005625 0.000008089
24 1 0.000004275 0.000005322 -0.000002457
25 8 0.000039804 0.000034526 -0.000079610
26 1 -0.000069273 -0.000123654 0.000045252
27 8 0.000064715 0.000055370 -0.000027176
28 6 -0.000021657 -0.000020951 0.000029982
29 6 -0.000017285 0.000004501 -0.000054190
30 6 0.000026413 0.000031918 0.000042853
31 6 0.000011818 0.000086414 0.000110419
32 1 -0.000012256 0.000007125 0.000006847
33 6 -0.000045806 -0.000000168 0.000016450
34 8 -0.000028796 -0.000027477 -0.000041189
35 6 0.000021134 -0.000094751 -0.000030776
36 1 0.000030275 -0.000014381 -0.000013485
37 1 0.000022654 -0.000001999 -0.000018848
38 6 0.000024126 0.000041271 0.000039350
39 6 -0.000006435 -0.000065530 -0.000059042
40 1 -0.000007781 -0.000020414 -0.000005363
41 1 0.000005033 0.000001199 -0.000001953
42 1 -0.000004946 0.000014211 -0.000000626
43 1 -0.000016716 0.000013219 -0.000013617
44 8 -0.000023730 0.000048858 0.000086555
45 6 -0.000022151 0.000076674 0.000043138
46 1 0.000040639 -0.000015061 -0.000023480
47 8 -0.000045664 -0.000064963 -0.000062455
48 8 0.000042908 0.000013426 -0.000027578
-------------------------------------------------------------------
Cartesian Forces: Max 0.003930054 RMS 0.000719027
Leave Link 716 at Thu Oct 20 16:41:06 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:41:06 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.428763 1.453124 -0.479041
2 6 0 3.158502 1.011656 -0.853242
3 6 0 2.538968 -0.013229 -0.132492
4 6 0 3.200402 -0.613457 0.943573
5 6 0 4.476563 -0.178152 1.305350
6 6 0 5.090981 0.857477 0.597253
7 1 0 4.905402 2.254480 -1.035624
8 1 0 2.629562 1.460195 -1.687156
9 1 0 2.714977 -1.416725 1.489913
10 1 0 4.988203 -0.646877 2.140518
11 1 0 6.082701 1.196401 0.881228
12 7 0 1.258424 -0.500610 -0.557054
13 1 0 1.226109 -1.481982 -0.803434
14 6 0 0.093735 0.073137 -0.094983
15 7 0 -1.049387 -0.635408 -0.372187
16 1 0 -0.977247 -1.568013 -0.756242
17 6 0 -2.328601 -0.206893 0.080250
18 6 0 -3.185412 0.655659 -0.679664
19 6 0 -2.900965 -0.632644 1.250516
20 6 0 -4.383297 0.876969 -0.065109
21 1 0 -2.898989 1.085965 -1.631667
22 16 0 -4.490495 0.023506 1.447309
23 1 0 -2.476761 -1.290691 1.995531
24 1 0 -5.213399 1.481723 -0.401691
25 8 0 0.067728 1.167891 0.482088
26 1 0 0.537263 2.735420 -0.356981
27 8 0 0.779125 3.686829 -0.366678
28 6 0 0.517707 4.277610 -1.565922
29 6 0 0.583142 5.668228 -1.661228
30 6 0 0.197583 3.536638 -2.723780
31 6 0 0.332892 6.318752 -2.871941
32 1 0 0.829094 6.230890 -0.765132
33 6 0 -0.056880 4.190409 -3.929247
34 8 0 0.166630 2.172992 -2.546811
35 6 0 0.008454 5.588554 -4.018612
36 1 0 0.401966 7.400229 -2.927732
37 1 0 -0.323859 3.635861 -4.819901
38 6 0 -0.131842 1.356502 -3.675066
39 6 0 -0.239796 6.281993 -5.348925
40 1 0 0.601398 1.499716 -4.477254
41 1 0 -0.085544 0.327781 -3.317999
42 1 0 -1.134852 1.564216 -4.065825
43 1 0 -0.839664 7.187193 -5.163004
44 8 0 -0.905598 5.442823 -6.278254
45 6 0 1.105585 6.766370 -6.010626
46 1 0 -0.219182 5.415144 -6.991223
47 8 0 1.787549 7.616661 -5.401804
48 8 0 1.336817 6.223988 -7.133792
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395881 0.000000
3 C 2.416943 1.397746 0.000000
4 C 2.793467 2.423075 1.398458 0.000000
5 C 2.418139 2.795076 2.418443 1.396052 0.000000
6 C 1.397045 2.421194 2.793462 2.420305 1.396939
7 H 1.085882 2.151635 3.399730 3.879344 3.403198
8 H 2.167191 1.084609 2.143867 3.398033 3.879522
9 H 3.879417 3.403546 2.152435 1.085985 2.161322
10 H 3.403684 3.880868 3.401005 2.151750 1.085810
11 H 2.156791 3.404917 3.879288 3.403986 2.156143
12 N 3.724811 2.446421 1.434429 2.456806 3.732151
13 H 4.356268 3.155131 2.081104 2.775644 4.088079
14 C 4.565560 3.293717 2.447045 3.346848 4.607957
15 N 5.863746 4.544290 3.649774 4.448867 5.793043
16 H 6.199117 4.875297 3.894892 4.610130 5.993824
17 C 6.980718 5.697768 4.876063 5.610748 6.914619
18 C 7.658450 6.356265 5.789243 6.710005 7.958730
19 C 7.814519 6.621681 5.647057 6.109113 7.391718
20 C 8.840571 7.584064 6.979595 7.794312 9.027102
21 H 7.426931 6.107755 5.746924 6.835384 8.038833
22 S 9.236222 8.048362 7.204892 7.733652 8.970449
23 H 7.831877 6.721049 5.596242 5.813385 7.075508
24 H 9.642515 8.397236 7.899781 8.774483 9.978203
25 O 4.474791 3.370519 2.807094 3.633155 4.682672
26 H 4.099141 3.176244 3.407681 4.471993 5.174006
27 O 4.280411 3.613132 4.103939 5.106055 5.603999
28 C 4.945239 4.260066 4.954949 6.116940 6.615932
29 C 5.826960 5.382283 6.200100 7.286604 7.624924
30 C 5.223291 4.317579 4.979801 6.299975 6.952930
31 C 6.795327 6.342277 7.243296 8.416429 8.765246
32 H 5.988866 5.716144 6.504839 7.442302 7.659422
33 C 6.286306 5.468542 6.230919 7.578350 8.187640
34 O 4.791624 3.628797 4.029452 5.399152 6.240396
35 C 7.012095 6.394557 7.272235 8.560184 9.031249
36 H 7.588098 7.260568 8.206065 9.329384 9.589222
37 H 6.796678 5.894716 6.594198 7.980900 8.666572
38 C 5.569832 4.348330 4.643191 6.026310 6.956803
39 C 8.296336 7.715960 8.634960 9.948755 10.404658
40 H 5.535035 4.462113 4.992008 6.372260 7.160354
41 H 5.450234 4.131168 4.141474 5.463000 6.514918
42 H 6.620512 5.390631 5.608600 6.973576 7.960739
43 H 9.087100 8.526232 9.411019 10.698717 11.151241
44 O 8.831986 8.098327 8.910888 10.280688 10.866190
45 C 8.358979 7.995611 9.086804 10.354274 10.635478
46 H 8.928019 8.274918 9.171522 10.535586 11.052969
47 O 8.318581 8.136032 9.302983 10.487841 10.629009
48 O 8.752541 8.362550 9.453372 10.745577 11.048281
6 7 8 9 10
6 C 0.000000
7 H 2.156929 0.000000
8 H 3.411799 2.496964 0.000000
9 H 3.407966 4.965283 4.286925 0.000000
10 H 2.157617 4.302627 4.965282 2.486666 0.000000
11 H 1.085827 2.485937 4.311653 4.305867 2.486244
12 N 4.226739 4.595650 2.646112 2.674114 4.605382
13 H 4.729928 5.249023 3.377432 2.735036 4.849495
14 C 5.105570 5.366116 3.299903 3.406243 5.428785
15 N 6.393172 6.652151 4.433437 4.271804 6.539596
16 H 6.673705 7.021044 4.800595 4.324421 6.695245
17 C 7.513346 7.722326 5.521438 5.374804 7.614060
18 C 8.376749 8.254950 5.956193 6.619398 8.744027
19 C 8.155882 8.631412 6.602773 5.675465 7.939224
20 C 9.497424 9.440305 7.221591 7.620015 9.747405
21 H 8.298188 7.913862 5.541480 6.893790 8.912908
22 S 9.655195 9.971212 7.911015 7.348123 9.527627
23 H 7.990027 8.732266 6.870523 5.217823 7.494078
24 H 10.371491 10.168045 7.947636 8.650914 10.726903
25 O 5.034152 5.185288 3.369577 3.834564 5.500441
26 H 5.017328 4.446628 2.788060 5.039222 6.122769
27 O 5.246570 4.418741 3.182086 5.765476 6.540900
28 C 6.106674 4.860672 3.523131 6.825802 7.614040
29 C 6.968836 5.543192 4.679320 8.041826 8.587105
30 C 6.492496 5.163076 3.361655 6.973398 8.007074
31 C 8.031204 6.387348 5.503088 9.194439 9.763024
32 H 6.992377 5.700990 5.181828 8.193156 8.546617
33 C 7.622212 6.061775 4.438244 8.275895 9.257119
34 O 5.988735 4.974563 2.704277 5.972878 7.291795
35 C 8.337947 6.632824 5.417493 9.313594 10.080346
36 H 8.787490 7.095050 6.464148 10.129377 10.558249
37 H 8.147728 6.601071 4.823931 8.635792 9.747168
38 C 6.766063 5.757329 3.404099 6.517068 8.003087
39 C 9.653993 7.829335 6.700112 10.713106 11.464422
40 H 6.805839 5.562278 3.449589 6.969930 8.224769
41 H 6.512003 5.816437 3.363601 5.831144 7.515868
42 H 7.810555 6.792882 4.454178 7.387382 8.994411
43 H 10.412416 8.623961 7.544239 11.442210 12.193363
44 O 10.210629 8.450942 7.031135 10.977540 11.945587
45 C 9.719180 7.716632 7.012160 11.216562 11.682127
46 H 10.322554 8.468785 7.203478 11.278891 12.134811
47 O 9.622261 7.585349 7.239452 11.399910 11.636875
48 O 10.132237 8.104285 7.350561 11.603796 12.105958
11 12 13 14 15
11 H 0.000000
12 N 5.312453 0.000000
13 H 5.796404 1.012342 0.000000
14 C 6.171096 1.378113 2.050017 0.000000
15 N 7.469488 2.319124 2.465876 1.373174 0.000000
16 H 7.756685 2.485407 2.205540 2.068245 1.011165
17 C 8.565091 3.655020 3.878494 2.444756 1.422924
18 C 9.414175 4.593437 4.903708 3.381418 2.514756
19 C 9.175403 4.537098 4.687518 3.358083 2.462013
20 C 10.513549 5.828272 6.129863 4.548720 3.673763
21 H 9.327250 4.577783 4.929175 3.513349 2.823198
22 S 10.653103 6.110830 6.325497 4.836972 3.947905
23 H 8.982855 4.592551 4.645648 3.582977 2.841282
24 H 11.372298 6.770396 7.100156 5.499441 4.671414
25 O 6.028268 2.298145 3.164844 1.237810 2.286837
26 H 5.886733 3.321444 4.296546 2.711662 3.725610
27 O 5.990610 4.219078 5.206453 3.688136 4.693104
28 C 6.815537 4.939419 5.852873 4.474484 5.293254
29 C 7.530369 6.303155 7.230125 5.830753 6.637967
30 C 7.287482 4.703133 5.471028 4.349391 4.948828
31 C 8.566508 7.260786 8.119606 6.839327 7.517966
32 H 7.460359 6.748387 7.723178 6.237610 7.129457
33 C 8.354592 5.925147 6.602484 5.628161 6.076698
34 O 6.906886 3.507035 4.185772 3.228957 3.754304
35 C 8.955217 7.114965 7.862094 6.769192 7.290620
36 H 9.233980 8.293183 9.169816 7.861663 8.556208
37 H 8.916157 6.147022 6.687804 5.932305 6.209050
38 C 7.707528 3.886349 4.259964 3.809844 3.964670
39 C 10.229957 8.438626 9.115354 8.140335 8.560012
40 H 7.671376 4.449827 4.772604 4.636502 4.912782
41 H 7.512340 3.180456 3.364330 3.238027 3.245695
42 H 8.757950 4.722579 5.049422 4.415918 4.299839
43 H 10.970025 9.204296 9.921081 8.784410 9.175456
44 O 10.868606 8.528746 9.081341 8.250154 8.476273
45 C 10.163360 9.087013 9.755238 8.989885 9.551032
46 H 10.931011 8.864423 9.378057 8.728865 9.006113
47 O 9.957136 9.467928 10.210069 9.377425 10.071837
48 O 10.584922 9.406372 9.973347 9.429902 9.922932
16 17 18 19 20
16 H 0.000000
17 C 2.092492 0.000000
18 C 3.134737 1.433733 0.000000
19 C 2.933033 1.370542 2.337997 0.000000
20 C 4.249327 2.327587 1.364400 2.491406 0.000000
21 H 3.391617 2.219795 1.083287 3.355682 2.168169
22 S 4.442014 2.568214 2.574272 1.730857 1.739913
23 H 3.146062 2.205645 3.383362 1.080752 3.546811
24 H 5.231785 3.377240 2.207347 3.542271 1.080779
25 O 3.179718 2.791755 3.492130 3.556058 4.493961
26 H 4.579594 4.130563 4.276428 5.074377 5.267916
27 O 5.554274 5.001877 5.000350 5.900527 5.885309
28 C 6.087838 5.560766 5.255195 6.612884 6.151150
29 C 7.457680 6.784396 6.347543 7.766481 7.083028
30 C 5.595435 5.315846 4.891125 6.540561 5.926790
31 C 8.270049 7.640878 7.018202 8.704848 7.728762
32 H 8.005363 7.220164 6.870718 8.067483 7.504901
33 C 6.638860 6.369698 5.730790 7.627621 6.680445
34 O 4.302291 4.334914 4.126103 5.630401 5.342318
35 C 7.926608 7.473266 6.758905 8.656311 7.557559
36 H 9.329896 8.623935 7.963184 9.638161 8.581741
37 H 6.634798 6.541959 5.849072 7.855671 6.833636
38 C 4.217468 4.623025 4.334502 5.990501 5.597913
39 C 9.124646 8.714626 7.882531 9.922028 8.619839
40 H 5.074349 5.680516 5.429001 7.044207 6.685958
41 H 3.309346 4.106736 4.083809 5.451636 5.417896
42 H 4.559500 4.663883 4.061571 6.017377 5.199081
43 H 9.802658 9.185921 8.262191 10.321435 8.852389
44 O 8.924661 8.624083 7.710946 9.878014 8.458404
45 C 10.070187 9.875160 9.174562 11.114046 10.008099
46 H 9.392238 9.276998 8.443162 10.568536 9.268547
47 O 10.657560 10.402096 9.771616 11.588207 10.582208
48 O 10.331665 10.336049 9.649487 11.630511 10.548773
21 22 23 24 25
21 H 0.000000
22 S 3.625163 0.000000
23 H 4.356988 2.466331 0.000000
24 H 2.650652 2.463288 4.574073 0.000000
25 O 3.643636 4.797778 3.848320 5.363754 0.000000
26 H 4.019123 5.990683 5.552317 5.885904 1.838925
27 O 4.679018 6.669286 6.399729 6.385457 2.751642
28 C 4.675974 7.229042 7.256498 6.482129 3.750623
29 C 5.755279 8.201687 8.435724 7.260382 5.011235
30 C 4.097227 7.191534 7.261345 6.236466 3.988159
31 C 6.274185 9.030565 9.459919 7.762753 6.152332
32 H 6.412468 8.469035 8.667418 7.694050 5.269649
33 C 4.795209 8.119568 8.426226 6.809576 5.348927
34 O 3.378926 6.500931 6.294243 5.833019 3.192841
35 C 5.867200 9.004809 9.469436 7.564121 6.308888
36 H 7.241962 9.873864 10.395080 8.540604 7.112005
37 H 4.826810 8.347927 8.680785 6.933144 5.861340
38 C 3.450475 6.856637 6.682960 6.045899 4.166213
39 C 6.920117 10.169853 10.783812 8.500262 7.762044
40 H 4.530041 7.950285 7.691449 7.100873 4.998998
41 H 3.366606 6.496487 6.047395 6.010935 3.894861
42 H 3.044015 6.635419 6.833100 5.483359 4.720888
43 H 7.344122 10.408804 11.216025 8.622763 8.301952
44 O 6.674323 10.094791 10.782592 8.293458 8.057582
45 C 8.214553 11.506655 11.909995 9.965801 8.635707
46 H 7.392428 10.886813 11.437947 9.156197 8.600689
47 O 8.878488 11.999175 12.338794 10.566545 8.897449
48 O 8.637980 12.084653 12.424102 10.522147 9.229101
26 27 28 29 30
26 H 0.000000
27 O 0.981718 0.000000
28 C 1.959661 1.362185 0.000000
29 C 3.210067 2.374913 1.395415 0.000000
30 C 2.521720 2.432422 1.411436 2.412746 0.000000
31 C 4.382586 3.660940 2.430247 1.397008 2.789340
32 H 3.531299 2.575561 2.133901 1.086310 3.390295
33 C 3.902702 3.693832 2.433734 2.781634 1.394747
34 O 2.291080 2.723937 2.348364 3.629657 1.375430
35 C 4.671997 4.188927 2.827295 2.427729 2.433663
36 H 5.327993 4.526653 3.408617 2.153296 3.874365
37 H 4.633571 4.588068 3.421762 3.863985 2.162284
38 C 3.654970 4.147977 3.661048 4.812247 2.401345
39 C 6.172642 5.709279 4.347698 3.827929 3.823567
40 H 4.302061 4.659601 4.024867 5.030589 2.717865
41 H 3.866813 4.554246 4.362893 5.631377 3.275672
42 H 4.233582 4.674664 4.042645 5.057322 2.732566
43 H 6.694181 6.154491 4.821527 4.073581 4.511346
44 O 6.668835 6.392850 5.058615 4.856344 4.181487
45 C 6.966724 6.437724 5.127857 4.516207 4.696700
46 H 7.194880 6.918691 5.592037 5.395982 4.681191
47 O 7.130215 6.466297 5.241731 4.386217 5.132873
48 O 7.663847 7.248587 5.954872 5.552103 5.288469
31 32 33 34 35
31 C 0.000000
32 H 2.166236 0.000000
33 C 2.408249 3.867834 0.000000
34 O 4.161812 4.481047 2.455822 0.000000
35 C 1.397606 3.416310 1.402520 3.722537 0.000000
36 H 1.085116 2.495321 3.393599 5.246379 2.151055
37 H 3.379908 4.950215 1.082620 2.747273 2.136705
38 C 5.048258 5.757671 2.846271 1.424325 4.248290
39 C 2.542592 4.707047 2.534496 4.990082 1.520599
40 H 5.086475 6.017949 2.823733 2.090200 4.156985
41 H 6.022109 6.496184 3.910798 2.015720 5.308053
42 H 5.117152 6.043965 2.842106 2.090902 4.183859
43 H 2.716256 4.800057 3.334009 5.744502 2.141164
44 O 3.728817 5.833071 2.794046 5.075937 2.441867
45 C 3.263244 5.279999 3.509848 5.829131 2.561067
46 H 4.253208 6.366203 3.301820 5.514817 2.986354
47 O 3.193870 4.933328 4.160474 6.357035 3.031768
48 O 4.379522 6.388869 4.043135 6.230594 3.445674
36 37 38 39 40
36 H 0.000000
37 H 4.275230 0.000000
38 C 6.113108 2.557928 0.000000
39 C 2.743080 2.699805 5.203261 0.000000
40 H 6.103838 2.353003 1.096201 4.933314 0.000000
41 H 7.099965 3.640865 1.089912 6.292941 1.785832
42 H 6.141345 2.349054 1.096297 4.970402 1.785497
43 H 2.565828 3.604959 6.059036 1.101724 5.907140
44 O 4.094772 2.393810 4.906455 1.418151 4.589415
45 C 3.225073 3.641596 6.021024 1.575600 5.508454
46 H 4.564904 2.809171 5.241860 1.857147 4.724824
47 O 2.843891 4.543503 6.771652 2.427810 6.299107
48 O 4.466366 3.848420 6.149159 2.382188 5.469622
41 42 43 44 45
41 H 0.000000
42 H 1.785795 0.000000
43 H 7.143128 5.736619 0.000000
44 O 5.966511 4.471128 2.071462 0.000000
45 C 7.079863 5.988673 2.163227 2.422449 0.000000
46 H 6.276281 4.921997 2.620600 0.990080 2.131288
47 O 7.808873 6.852544 2.672774 3.570263 1.248493
48 O 7.165796 6.102052 3.090120 2.524003 1.268522
46 47 48
46 H 0.000000
47 O 3.376374 0.000000
48 O 1.759457 2.267703 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 5.89D-04
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.801230 4.436997 0.109765
2 6 0 1.078877 3.180580 -0.431357
3 6 0 2.405606 2.770667 -0.590906
4 6 0 3.452364 3.626956 -0.234883
5 6 0 3.169843 4.888178 0.292811
6 6 0 1.844705 5.293617 0.469067
7 1 0 -0.230167 4.750765 0.239801
8 1 0 0.282380 2.502575 -0.718198
9 1 0 4.479715 3.303366 -0.373460
10 1 0 3.984621 5.551370 0.567214
11 1 0 1.626594 6.274037 0.881650
12 7 0 2.684272 1.502167 -1.199872
13 1 0 3.232641 1.538632 -2.050047
14 6 0 2.773279 0.356132 -0.439690
15 7 0 3.287868 -0.734631 -1.096228
16 1 0 3.691243 -0.618436 -2.016141
17 6 0 3.494219 -1.979907 -0.439403
18 6 0 2.502804 -3.013929 -0.380353
19 6 0 4.682557 -2.345425 0.137342
20 6 0 2.954204 -4.136249 0.250695
21 1 0 1.505147 -2.901874 -0.787336
22 16 0 4.604193 -3.953888 0.771828
23 1 0 5.587935 -1.760895 0.218821
24 1 0 2.428891 -5.061370 0.441171
25 8 0 2.374864 0.294296 0.730616
26 1 0 0.601700 0.484850 1.179194
27 8 0 -0.131763 0.624143 1.816689
28 6 0 -1.320679 0.146870 1.353831
29 6 0 -2.399550 0.055721 2.234123
30 6 0 -1.510563 -0.245815 0.011484
31 6 0 -3.641153 -0.418206 1.803489
32 1 0 -2.244503 0.358966 3.265662
33 6 0 -2.750289 -0.723535 -0.412994
34 8 0 -0.402012 -0.112634 -0.791751
35 6 0 -3.830585 -0.814770 0.476781
36 1 0 -4.470883 -0.468737 2.500963
37 1 0 -2.904057 -1.047623 -1.434458
38 6 0 -0.521070 -0.472286 -2.164768
39 6 0 -5.183853 -1.306976 -0.011708
40 1 0 -1.284778 0.129628 -2.670838
41 1 0 0.453870 -0.273551 -2.609634
42 1 0 -0.767494 -1.534202 -2.280857
43 1 0 -5.613180 -1.966844 0.759037
44 8 0 -5.092081 -2.000086 -1.245534
45 6 0 -6.200841 -0.118077 -0.198181
46 1 0 -5.664716 -1.414942 -1.802269
47 8 0 -6.518636 0.547385 0.809242
48 8 0 -6.602079 0.016956 -1.393974
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1727828 0.0860100
0.0639482
Leave Link 202 at Thu Oct 20 16:41:07 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.7840807887 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3894
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.43D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 282
GePol: Fraction of low-weight points (<1% of avg) = 7.24%
GePol: Cavity surface area = 491.434 Ang**2
GePol: Cavity volume = 542.488 Ang**3
Leave Link 301 at Thu Oct 20 16:41:07 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 518 516 516 517 518 MxSgAt= 48 MxSgA2= 48.
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10.5 elap: 1.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:41:09 2022, MaxMem= 27487764480 cpu:
1.5 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 1.000000 0.000048 0.000030 -0.000161 Ang= 0.02 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:41:09 2022, MaxMem= 27487764480 cpu:
2.5 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45489708.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3572.
Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1948 1016.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3572.
Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2900 1396.
E= -1732.79356883857
DIIS: error= 1.02D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79356883857 IErMin= 1 ErrMin= 1.02D-04
ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 7.91D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=9.40D-06 MaxDP=3.83D-04 OVMax= 6.42D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 9.40D-06 CP: 1.00D+00
E= -1732.79358413061 Delta-E= -0.000015292041 Rises=F Damp=F
DIIS: error= 1.46D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358413061 IErMin= 2 ErrMin= 1.46D-05
ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 7.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.644D-01 0.106D+01
Coeff: -0.644D-01 0.106D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.72D-06 MaxDP=1.10D-04 DE=-1.53D-05 OVMax= 2.54D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.52D-06 CP: 1.00D+00 1.09D+00
E= -1732.79358412634 Delta-E= 0.000000004270 Rises=F Damp=F
DIIS: error= 2.49D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1732.79358413061 IErMin= 2 ErrMin= 1.46D-05
ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 1.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.533D-01 0.682D+00 0.371D+00
Coeff: -0.533D-01 0.682D+00 0.371D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=1.00D-06 MaxDP=9.56D-05 DE= 4.27D-09 OVMax= 1.81D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 5.40D-07 CP: 1.00D+00 1.09D+00 4.45D-01
E= -1732.79358436755 Delta-E= -0.000000241209 Rises=F Damp=F
DIIS: error= 4.89D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358436755 IErMin= 4 ErrMin= 4.89D-06
ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 1.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.134D-01 0.158D+00 0.164D+00 0.691D+00
Coeff: -0.134D-01 0.158D+00 0.164D+00 0.691D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.08D-07 MaxDP=1.92D-05 DE=-2.41D-07 OVMax= 3.80D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.71D-07 CP: 1.00D+00 1.10D+00 5.05D-01 8.80D-01
E= -1732.79358437262 Delta-E= -0.000000005073 Rises=F Damp=F
DIIS: error= 1.56D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358437262 IErMin= 5 ErrMin= 1.56D-06
ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 8.27D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.273D-02 0.258D-01 0.614D-01 0.416D+00 0.500D+00
Coeff: -0.273D-02 0.258D-01 0.614D-01 0.416D+00 0.500D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.11D-08 MaxDP=6.47D-06 DE=-5.07D-09 OVMax= 8.61D-06

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.10D-08 CP: 1.00D+00 1.10D+00 5.14D-01 9.34D-01 6.02D-01
E= -1732.79358437429 Delta-E= -0.000000001663 Rises=F Damp=F
DIIS: error= 3.26D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358437429 IErMin= 6 ErrMin= 3.26D-07
ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-11 BMatP= 2.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.739D-03-0.134D-01 0.196D-02 0.786D-01 0.213D+00 0.719D+00
Coeff: 0.739D-03-0.134D-01 0.196D-02 0.786D-01 0.213D+00 0.719D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.54D-08 MaxDP=1.52D-06 DE=-1.66D-09 OVMax= 2.62D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.59D-08 CP: 1.00D+00 1.10D+00 5.16D-01 9.47D-01 6.56D-01
CP: 6.93D-01
E= -1732.79358437432 Delta-E= -0.000000000034 Rises=F Damp=F
DIIS: error= 1.69D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358437432 IErMin= 7 ErrMin= 1.69D-07
ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 9.91D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.611D-03-0.980D-02-0.255D-02 0.228D-01 0.993D-01 0.443D+00
Coeff-Com: 0.447D+00
Coeff: 0.611D-03-0.980D-02-0.255D-02 0.228D-01 0.993D-01 0.443D+00
Coeff: 0.447D+00
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=9.58D-09 MaxDP=5.69D-07 DE=-3.41D-11 OVMax= 1.02D-06

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358437 A.U. after 7 cycles
NFock= 7 Conv=0.96D-08 -V/T= 2.0079
KE= 1.719271848655D+03 PE=-9.669196830822D+03 EE= 3.424347317004D+03
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509.4 elap: 64.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 283
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34.3 elap: 4.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:42:19 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28891234D+01 1.42782980D-01-2.53094348D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000474 0.000004309 -0.000005953
2 6 -0.001152193 0.001742296 0.001490747
3 6 0.001731549 -0.001743254 -0.003266634
4 6 0.000009203 0.000005204 0.000004064
5 6 -0.000005102 0.000002555 0.000002700
6 6 0.000004431 -0.000001070 0.000004314
7 1 0.000000157 0.000002312 0.000000569
8 1 0.000003741 0.000006128 0.000008350
9 1 -0.000003338 0.000003502 0.000003711
10 1 -0.000001189 -0.000000753 0.000000533
11 1 0.000000302 0.000001306 -0.000004335
12 7 -0.000687720 -0.001753504 0.003877314
13 1 0.000020243 -0.000003889 -0.000029505
14 6 -0.000135688 0.002541900 -0.003281332
15 7 0.000600781 -0.000546896 0.002230461
16 1 0.000025458 0.000004912 0.000000128
17 6 -0.001045271 -0.001455049 -0.001653737
18 6 0.000626130 0.001207316 0.000647506
19 6 0.000004959 0.000009254 0.000008054
20 6 0.000004095 -0.000005551 0.000002971
21 1 -0.000007568 -0.000006512 -0.000009874
22 16 0.000002297 -0.000016886 -0.000003879
23 1 0.000000258 0.000003936 0.000006012
24 1 0.000003183 0.000003415 -0.000001848
25 8 0.000029725 0.000050360 -0.000059984
26 1 -0.000050132 -0.000114479 0.000044287
27 8 0.000043064 0.000053886 -0.000024517
28 6 -0.000012597 -0.000023851 0.000024901
29 6 -0.000011283 0.000009411 -0.000047165
30 6 0.000005357 0.000030317 0.000042872
31 6 0.000009891 0.000064352 0.000089345
32 1 -0.000008832 0.000005151 0.000005332
33 6 -0.000030700 0.000007897 0.000007827
34 8 -0.000010237 -0.000020955 -0.000041204
35 6 0.000008415 -0.000084512 -0.000026737
36 1 0.000020757 -0.000012303 -0.000009109
37 1 0.000018695 -0.000001703 -0.000013028
38 6 0.000011646 0.000027661 0.000029653
39 6 0.000026859 -0.000034997 -0.000044535
40 1 -0.000005485 -0.000018683 -0.000003233
41 1 0.000005999 0.000002275 -0.000001515
42 1 -0.000004338 0.000013184 0.000000264
43 1 -0.000014727 0.000008090 -0.000010999
44 8 -0.000029755 0.000032674 0.000055292
45 6 -0.000032389 0.000048402 0.000035070
46 1 0.000033701 -0.000013753 -0.000015017
47 8 -0.000033585 -0.000048392 -0.000050395
48 8 0.000031707 0.000014988 -0.000017743
-------------------------------------------------------------------
Cartesian Forces: Max 0.003877314 RMS 0.000712294
Leave Link 716 at Thu Oct 20 16:42:46 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002707856 RMS 0.000301946
Search for a local minimum.
Step number 49 out of a maximum of 244
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .20819D-04 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 22 23 24 25 26
27 28 29 30 31
32 33 34 35 36
37 38 39 40 41
42 43 44 45 46
47 48 49
DE= -8.47D-07 DEPred=-2.93D-07 R= 2.89D+00
Trust test= 2.89D+00 RLast= 9.07D-03 DXMaxT set to 6.53D-02
ITU= 0 0 0 0 0 -1 -1 1 0 1 1 1 1 1 1 0 -1 1 1 -1
ITU= 1 1 1 1 0 1 1 1 1 1 1 0 0 -1 -1 0 -1 -1 1 1
ITU= 1 1 0 -1 -1 1 0 1 0
Eigenvalues --- 0.00022 0.00176 0.00225 0.00329 0.00355
Eigenvalues --- 0.00649 0.00745 0.01090 0.01447 0.01528
Eigenvalues --- 0.01544 0.01801 0.01865 0.01879 0.01901
Eigenvalues --- 0.01930 0.02027 0.02043 0.02075 0.02080
Eigenvalues --- 0.02092 0.02123 0.02126 0.02140 0.02141
Eigenvalues --- 0.02148 0.02156 0.02160 0.02178 0.02190
Eigenvalues --- 0.02206 0.02232 0.02246 0.02363 0.02679
Eigenvalues --- 0.03035 0.03650 0.04006 0.05035 0.05863
Eigenvalues --- 0.06226 0.06543 0.07272 0.08290 0.09257
Eigenvalues --- 0.10070 0.10611 0.14276 0.15490 0.15643
Eigenvalues --- 0.15850 0.15932 0.15963 0.15975 0.15999
Eigenvalues --- 0.16000 0.16003 0.16007 0.16020 0.16025
Eigenvalues --- 0.16065 0.16077 0.16228 0.16993 0.19389
Eigenvalues --- 0.20141 0.21137 0.21836 0.21929 0.22022
Eigenvalues --- 0.22392 0.22524 0.22834 0.23068 0.23429
Eigenvalues --- 0.23532 0.23697 0.24281 0.24811 0.24975
Eigenvalues --- 0.25177 0.25576 0.25878 0.27088 0.29113
Eigenvalues --- 0.29434 0.31096 0.31391 0.33466 0.33717
Eigenvalues --- 0.33857 0.34055 0.35159 0.35206 0.35273
Eigenvalues --- 0.35490 0.35803 0.35806 0.35974 0.36071
Eigenvalues --- 0.36615 0.37016 0.37169 0.37242 0.37921
Eigenvalues --- 0.38111 0.38574 0.39039 0.40594 0.41107
Eigenvalues --- 0.41486 0.41806 0.42291 0.42684 0.44459
Eigenvalues --- 0.44777 0.45125 0.45379 0.45552 0.45756
Eigenvalues --- 0.45924 0.46218 0.46298 0.46586 0.46643
Eigenvalues --- 0.46686 0.47018 0.49066 0.50311 0.50627
Eigenvalues --- 0.51981 0.54727 0.55706 0.59468 0.68855
Eigenvalues --- 0.986091000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45
44 43 42 41 40
RFO step: Lambda=-3.43231177D-06.
NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.47D-07 SmlDif= 1.00D-05
NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0
RMS Error= 0.5533121649D-02 NUsed=10 OKEnD=F EnDIS=F
InvSVX: RCond= 1.97D-08 Info= 0 Equed=N FErr= 6.82D-10 BErr= 3.36D-17
DIIS inversion failure, remove point 10.
InvSVX: RCond= 2.18D-08 Info= 0 Equed=N FErr= 7.21D-10 BErr= 3.05D-17
DIIS inversion failure, remove point 9.
InvSVX: RCond= 3.34D-08 Info= 0 Equed=N FErr= 3.14D-10 BErr= 4.58D-17
DIIS inversion failure, remove point 8.
InvSVX: RCond= 6.50D-08 Info= 0 Equed=N FErr= 1.63D-10 BErr= 2.44D-17
DIIS inversion failure, remove point 7.
InvSVX: RCond= 8.00D-08 Info= 0 Equed=N FErr= 1.40D-10 BErr= 1.52D-17
DIIS inversion failure, remove point 6.
InvSVX: RCond= 1.70D-07 Info= 0 Equed=N FErr= 3.88D-11 BErr= 4.05D-17
Old DIIS coefficients: 1.94859 0.95919 -6.93594 3.73740
1.29076
Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000
0.00000
RFO-DIIS uses 5 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: 0.73662 0.36260 -2.00000 1.41284
0.48794
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000
0.00000
Iteration 1 RMS(Cart)= 0.00955656 RMS(Int)= 0.00004351
Iteration 2 RMS(Cart)= 0.00006956 RMS(Int)= 0.00002012
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002012
Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000082
Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000092
Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000104
ITry= 1 IFail=0 DXMaxC= 5.26D-02 DCOld= 1.00D+10 DXMaxT= 6.53D-02 DXLimC= 3.00D+00
Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63783 -0.00000 0.00003 -0.00004 -0.00001 2.63782
R2 2.64003 0.00001 -0.00000 0.00001 0.00000 2.64003
R3 2.05202 0.00000 0.00001 -0.00002 -0.00001 2.05201
R4 2.64136 -0.00001 -0.00000 0.00003 0.00002 2.64138
R5 2.04961 -0.00001 -0.00002 0.00004 0.00001 2.04963
R6 2.64270 -0.00001 0.00005 -0.00008 -0.00003 2.64268
R7 2.71068 0.00000 0.00008 -0.00039 -0.00030 2.71037
R8 2.63816 -0.00000 -0.00001 -0.00000 -0.00001 2.63814
R9 2.05221 0.00000 0.00001 -0.00005 -0.00004 2.05218
R10 2.63983 0.00002 -0.00000 0.00002 0.00002 2.63985
R11 2.05188 0.00000 0.00000 -0.00001 -0.00001 2.05188
R12 2.05192 -0.00000 -0.00000 -0.00000 -0.00000 2.05191
R13 1.91305 0.00001 0.00004 -0.00018 -0.00015 1.91290
R14 2.60426 -0.00004 0.00027 -0.00157 -0.00130 2.60296
R15 2.59492 -0.00001 -0.00048 0.00160 0.00111 2.59604
R16 2.33912 0.00000 -0.00001 -0.00000 -0.00001 2.33911
R17 1.91082 -0.00000 -0.00006 0.00015 0.00009 1.91092
R18 2.68894 -0.00003 -0.00020 0.00036 0.00016 2.68909
R19 2.70936 0.00000 0.00010 -0.00019 -0.00009 2.70927
R20 2.58995 -0.00000 0.00000 0.00005 0.00005 2.59000
R21 2.57834 -0.00000 -0.00001 0.00004 0.00003 2.57837
R22 2.04712 0.00000 0.00001 -0.00002 -0.00001 2.04711
R23 3.27085 -0.00001 -0.00013 0.00025 0.00012 3.27097
R24 2.04232 0.00000 -0.00001 0.00003 0.00002 2.04235
R25 3.28796 0.00001 0.00002 -0.00014 -0.00012 3.28784
R26 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238
R27 3.47506 -0.00006 -0.00377 0.00181 -0.00196 3.47310
R28 1.85518 0.00008 0.00026 -0.00014 0.00011 1.85529
R29 2.57416 -0.00001 -0.00007 0.00006 -0.00001 2.57415
R30 2.63695 0.00003 0.00011 -0.00003 0.00008 2.63704
R31 2.66723 -0.00003 -0.00005 -0.00004 -0.00009 2.66714
R32 2.63996 -0.00000 -0.00004 0.00003 -0.00001 2.63996
R33 2.05283 0.00001 0.00002 0.00002 0.00003 2.05286
R34 2.63569 -0.00001 0.00003 -0.00004 -0.00001 2.63568
R35 2.59919 -0.00001 -0.00002 0.00014 0.00012 2.59931
R36 2.64109 0.00008 0.00016 0.00008 0.00024 2.64134
R37 2.05057 -0.00001 -0.00002 -0.00006 -0.00008 2.05049
R38 2.65038 -0.00003 -0.00010 0.00002 -0.00008 2.65030
R39 2.04586 0.00001 0.00001 -0.00003 -0.00003 2.04583
R40 2.69158 -0.00004 -0.00012 0.00002 -0.00010 2.69149
R41 2.87352 0.00005 0.00014 0.00023 0.00038 2.87389
R42 2.07152 -0.00000 0.00000 -0.00000 0.00000 2.07152
R43 2.05964 -0.00000 0.00002 -0.00002 0.00000 2.05964
R44 2.07170 0.00001 0.00003 -0.00003 -0.00000 2.07170
R45 2.08196 0.00001 0.00003 -0.00002 0.00001 2.08197
R46 2.67992 -0.00004 -0.00001 -0.00047 -0.00049 2.67943
R47 2.97745 -0.00001 -0.00019 0.00054 0.00035 2.97780
R48 1.87098 0.00003 0.00004 0.00003 0.00006 1.87104
R49 2.35931 -0.00007 -0.00007 0.00005 -0.00002 2.35928
R50 2.39716 0.00001 0.00001 0.00006 0.00007 2.39723
A1 2.09791 -0.00000 0.00007 -0.00017 -0.00010 2.09781
A2 2.08913 0.00000 -0.00003 0.00009 0.00006 2.08918
A3 2.09609 0.00000 -0.00004 0.00008 0.00005 2.09613
A4 2.09095 -0.00002 -0.00001 0.00006 0.00005 2.09100
A5 2.11661 0.00000 -0.00001 -0.00004 -0.00006 2.11655
A6 2.07549 0.00002 0.00003 -0.00002 0.00001 2.07550
A7 2.09653 0.00005 -0.00007 0.00010 0.00003 2.09656
A8 2.08541 0.00001 0.00024 -0.00028 -0.00004 2.08537
A9 2.09919 -0.00000 -0.00018 0.00021 0.00003 2.09922
A10 2.09200 -0.00002 0.00007 -0.00011 -0.00004 2.09196
A11 2.08651 0.00001 -0.00001 -0.00010 -0.00011 2.08640
A12 2.10467 0.00001 -0.00006 0.00021 0.00015 2.10481
A13 2.09655 -0.00000 -0.00002 0.00000 -0.00001 2.09654
A14 2.08916 -0.00000 -0.00002 0.00005 0.00003 2.08919
A15 2.09747 0.00000 0.00003 -0.00005 -0.00002 2.09745
A16 2.09222 0.00001 -0.00005 0.00013 0.00008 2.09230
A17 2.09593 -0.00001 0.00000 -0.00004 -0.00004 2.09589
A18 2.09503 -0.00000 0.00005 -0.00008 -0.00004 2.09499
A19 2.01519 -0.00018 -0.00070 0.00279 0.00206 2.01725
A20 2.11037 0.00024 0.00004 0.00180 0.00181 2.11218
A21 2.04678 0.00061 -0.00058 0.00311 0.00250 2.04928
A22 2.00539 -0.00011 -0.00032 0.00010 -0.00021 2.00518
A23 2.14395 0.00007 0.00015 0.00012 0.00027 2.14422
A24 2.13291 0.00004 0.00023 -0.00034 -0.00012 2.13279
A25 2.08654 0.00010 0.00053 -0.00257 -0.00186 2.08468
A26 2.12800 0.00007 0.00097 -0.00232 -0.00118 2.12682
A27 2.05179 -0.00003 0.00112 -0.00312 -0.00183 2.04996
A28 2.15304 0.00001 0.00073 -0.00137 -0.00063 2.15241
A29 2.15722 -0.00001 -0.00058 0.00110 0.00052 2.15775
A30 1.97131 0.00003 -0.00004 0.00003 -0.00000 1.97130
A31 1.96440 -0.00002 -0.00004 0.00004 0.00001 1.96441
A32 2.14928 0.00002 0.00024 -0.00033 -0.00009 2.14919
A33 2.16946 0.00000 -0.00019 0.00027 0.00008 2.16954
A34 1.94211 -0.00001 0.00006 -0.00009 -0.00003 1.94208
A35 2.23171 0.00001 -0.00012 0.00025 0.00014 2.23185
A36 2.10936 0.00000 0.00006 -0.00016 -0.00011 2.10925
A37 1.94556 0.00001 0.00002 0.00002 0.00004 1.94560
A38 2.24569 -0.00001 0.00001 -0.00021 -0.00021 2.24548
A39 2.09192 0.00000 -0.00002 0.00019 0.00016 2.09209
A40 1.60134 0.00000 -0.00000 -0.00002 -0.00002 1.60132
A41 1.96246 -0.00003 0.00025 -0.00026 -0.00001 1.96245
A42 2.07526 0.00005 0.00003 0.00006 0.00009 2.07535
A43 2.13893 -0.00003 0.00011 -0.00013 -0.00002 2.13891
A44 2.06892 -0.00001 -0.00015 0.00007 -0.00008 2.06884
A45 2.11162 0.00001 0.00016 0.00002 0.00018 2.11180
A46 2.06060 -0.00000 -0.00010 0.00002 -0.00008 2.06052
A47 2.11094 -0.00001 -0.00006 -0.00004 -0.00010 2.11085
A48 2.09939 0.00002 0.00005 -0.00002 0.00002 2.09941
A49 2.00428 0.00002 0.00016 0.00001 0.00017 2.00445
A50 2.17952 -0.00004 -0.00020 0.00001 -0.00019 2.17933
A51 2.10521 -0.00002 -0.00010 -0.00012 -0.00022 2.10499
A52 2.09122 0.00001 0.00004 0.00033 0.00036 2.09158
A53 2.08668 0.00001 0.00006 -0.00022 -0.00015 2.08653
A54 2.11046 0.00001 0.00007 -0.00003 0.00004 2.11050
A55 2.11289 0.00000 -0.00001 0.00023 0.00021 2.11310
A56 2.05975 -0.00001 -0.00006 -0.00019 -0.00024 2.05950
A57 2.06137 -0.00001 -0.00001 -0.00005 -0.00006 2.06131
A58 2.07073 -0.00001 -0.00003 0.00009 0.00006 2.07079
A59 2.11463 0.00005 0.00015 0.00001 0.00016 2.11479
A60 2.09757 -0.00004 -0.00011 -0.00008 -0.00019 2.09738
A61 1.94401 0.00003 0.00020 -0.00015 0.00006 1.94407
A62 1.84694 -0.00000 0.00003 0.00000 0.00003 1.84698
A63 1.94492 -0.00002 -0.00008 0.00016 0.00008 1.94500
A64 1.91202 -0.00001 -0.00024 0.00036 0.00012 1.91214
A65 1.90327 -0.00000 -0.00005 -0.00001 -0.00006 1.90322
A66 1.91184 0.00001 0.00013 -0.00036 -0.00023 1.91161
A67 1.89224 0.00000 -0.00001 -0.00004 -0.00005 1.89219
A68 1.96070 -0.00004 -0.00013 0.00035 0.00022 1.96092
A69 1.94787 0.00007 0.00036 -0.00037 -0.00001 1.94786
A70 1.91893 0.00000 -0.00018 -0.00004 -0.00021 1.91871
A71 1.85794 -0.00003 -0.00003 -0.00003 -0.00006 1.85788
A72 1.88346 0.00000 -0.00002 0.00012 0.00010 1.88355
A73 1.73447 -0.00001 -0.00012 0.00036 0.00024 1.73471
A74 2.06121 -0.00001 0.00002 0.00001 0.00003 2.06125
A75 1.97801 0.00005 0.00009 -0.00010 -0.00000 1.97800
A76 2.24387 -0.00004 -0.00011 0.00009 -0.00003 2.24385
A77 2.66451 0.00004 -0.00357 0.00321 -0.00036 2.66415
A78 3.08658 -0.00001 0.00249 -0.00558 -0.00309 3.08348
A79 2.23236 0.00004 0.00614 -0.00669 -0.00053 2.23183
A80 3.60469 -0.00004 -0.00046 -0.00172 -0.00217 3.60252
D1 0.02020 -0.00017 0.00007 -0.00044 -0.00037 0.01983
D2 -3.13938 -0.00011 -0.00008 -0.00040 -0.00048 -3.13987
D3 -3.13369 -0.00012 0.00003 -0.00013 -0.00010 -3.13379
D4 -0.01008 -0.00006 -0.00013 -0.00009 -0.00022 -0.01030
D5 -0.00608 -0.00009 -0.00011 0.00009 -0.00003 -0.00611
D6 3.13212 0.00003 -0.00011 0.00017 0.00006 3.13219
D7 -3.13533 -0.00014 -0.00007 -0.00022 -0.00029 -3.13563
D8 0.00287 -0.00003 -0.00006 -0.00014 -0.00021 0.00267
D9 -0.02257 0.00043 0.00002 0.00049 0.00051 -0.02206
D10 -3.09557 -0.00047 0.00026 -0.00004 0.00022 -3.09535
D11 3.13658 0.00037 0.00018 0.00045 0.00062 3.13721
D12 0.06358 -0.00053 0.00041 -0.00008 0.00033 0.06392
D13 0.01084 -0.00043 -0.00007 -0.00018 -0.00026 0.01058
D14 -3.12934 -0.00037 -0.00014 -0.00011 -0.00024 -3.12958
D15 3.08329 0.00048 -0.00029 0.00033 0.00003 3.08332
D16 -0.05688 0.00054 -0.00036 0.00040 0.00005 -0.05684
D17 2.08691 0.00115 0.00273 -0.01704 -0.01431 2.07259
D18 -1.55652 0.00271 -0.00000 0.00000 -0.00000 -1.55652
D19 -0.98599 0.00024 0.00296 -0.01756 -0.01460 -1.00059
D20 1.65377 0.00180 0.00023 -0.00052 -0.00029 1.65348
D21 0.00335 0.00017 0.00003 -0.00017 -0.00014 0.00320
D22 -3.14029 0.00012 0.00005 -0.00005 0.00000 -3.14029
D23 -3.13968 0.00011 0.00010 -0.00025 -0.00016 -3.13984
D24 -0.00014 0.00006 0.00012 -0.00013 -0.00001 -0.00015
D25 -0.00573 0.00009 0.00006 0.00022 0.00028 -0.00545
D26 3.13925 -0.00003 0.00006 0.00014 0.00020 3.13945
D27 3.13792 0.00014 0.00004 0.00010 0.00014 3.13806
D28 -0.00028 0.00003 0.00003 0.00002 0.00005 -0.00024
D29 -2.93678 -0.00070 0.00261 -0.01294 -0.01032 -2.94711
D30 0.25041 -0.00070 0.00105 -0.00998 -0.00893 0.24148
D31 -0.30571 0.00066 -0.00019 0.00430 0.00412 -0.30159
D32 2.88148 0.00067 -0.00176 0.00726 0.00551 2.88699
D33 0.15763 -0.00042 -0.01413 0.02955 0.01541 0.17304
D34 3.09814 0.00040 0.00639 -0.01807 -0.01168 3.08646
D35 -3.02924 -0.00042 -0.01258 0.02662 0.01404 -3.01520
D36 -0.08874 0.00040 0.00794 -0.02099 -0.01304 -0.10178
D37 1.50721 0.00003 0.00189 -0.00079 0.00108 1.50829
D38 -0.93008 0.00004 -0.00287 0.00700 0.00415 -0.92593
D39 1.57540 -0.00153 0.00000 0.00000 0.00000 1.57540
D40 -1.63157 -0.00095 0.00256 -0.00481 -0.00224 -1.63381
D41 -1.76346 -0.00072 0.02010 -0.04665 -0.02657 -1.79004
D42 1.31276 -0.00014 0.02266 -0.05146 -0.02882 1.28394
D43 3.09306 0.00028 0.00153 -0.00296 -0.00143 3.09162
D44 -0.05778 0.00032 0.00234 -0.00418 -0.00184 -0.05962
D45 0.01059 -0.00025 -0.00077 0.00135 0.00058 0.01117
D46 -3.14025 -0.00020 0.00004 0.00013 0.00017 -3.14008
D47 -3.08985 -0.00028 -0.00182 0.00424 0.00241 -3.08744
D48 0.04925 -0.00031 -0.00173 0.00359 0.00186 0.05111
D49 -0.00755 0.00025 0.00052 -0.00017 0.00035 -0.00720
D50 3.13155 0.00021 0.00062 -0.00082 -0.00020 3.13135
D51 -0.00863 0.00013 0.00065 -0.00188 -0.00123 -0.00986
D52 3.13807 0.00005 0.00024 -0.00039 -0.00016 3.13792
D53 -3.14085 0.00008 -0.00017 -0.00064 -0.00081 3.14152
D54 0.00586 0.00001 -0.00059 0.00084 0.00026 0.00611
D55 0.00228 -0.00015 -0.00013 -0.00074 -0.00088 0.00140
D56 -3.13702 -0.00012 -0.00022 -0.00015 -0.00037 -3.13739
D57 0.00376 0.00001 -0.00030 0.00152 0.00121 0.00497
D58 3.14075 0.00008 0.00007 0.00018 0.00025 3.14099
D59 2.94477 0.00001 -0.00256 0.00489 0.00233 2.94710
D60 -0.21018 0.00002 -0.00273 0.00449 0.00177 -0.20842
D61 3.13335 0.00001 -0.00010 -0.00036 -0.00046 3.13289
D62 -0.01395 0.00000 -0.00025 0.00007 -0.00018 -0.01413
D63 0.00457 -0.00000 0.00006 0.00003 0.00008 0.00465
D64 3.14046 -0.00000 -0.00009 0.00046 0.00037 3.14083
D65 -3.13739 -0.00001 -0.00000 0.00033 0.00032 -3.13706
D66 0.00280 -0.00000 -0.00014 0.00092 0.00078 0.00358
D67 -0.00911 -0.00000 -0.00017 -0.00007 -0.00024 -0.00935
D68 3.13108 0.00001 -0.00030 0.00052 0.00022 3.13130
D69 0.00149 0.00000 0.00003 0.00001 0.00004 0.00153
D70 -3.12740 0.00001 0.00024 0.00114 0.00138 -3.12602
D71 -3.13423 0.00001 0.00018 -0.00044 -0.00025 -3.13448
D72 0.02006 0.00001 0.00039 0.00069 0.00109 0.02115
D73 0.00771 0.00000 0.00019 0.00008 0.00028 0.00798
D74 -3.11900 -0.00000 -0.00019 -0.00042 -0.00061 -3.11961
D75 -3.13234 -0.00001 0.00034 -0.00057 -0.00023 -3.13256
D76 0.02415 -0.00001 -0.00004 -0.00107 -0.00111 0.02303
D77 -3.12724 -0.00002 -0.00314 0.00590 0.00277 -3.12447
D78 0.01288 -0.00001 -0.00328 0.00652 0.00324 0.01612
D79 -0.00305 -0.00001 -0.00001 0.00000 -0.00000 -0.00305
D80 -3.12064 -0.00002 -0.00055 -0.00084 -0.00138 -3.12202
D81 3.12588 -0.00001 -0.00022 -0.00112 -0.00134 3.12454
D82 0.00829 -0.00002 -0.00076 -0.00196 -0.00272 0.00557
D83 -0.00155 0.00000 -0.00010 -0.00005 -0.00015 -0.00170
D84 3.11628 0.00002 0.00044 0.00078 0.00122 3.11750
D85 3.12559 0.00001 0.00027 0.00044 0.00071 3.12631
D86 -0.03976 0.00002 0.00081 0.00127 0.00208 -0.03768
D87 1.04741 0.00001 0.00155 -0.00187 -0.00032 1.04710
D88 3.12400 0.00001 0.00139 -0.00152 -0.00013 3.12387
D89 -1.08233 0.00001 0.00153 -0.00186 -0.00034 -1.08267
D90 -0.73038 -0.00001 -0.00150 -0.00610 -0.00759 -0.73797
D91 -2.85457 0.00002 -0.00119 -0.00625 -0.00743 -2.86200
D92 1.31047 -0.00000 -0.00133 -0.00637 -0.00770 1.30276
D93 2.43558 -0.00002 -0.00205 -0.00695 -0.00900 2.42658
D94 0.31139 0.00000 -0.00174 -0.00710 -0.00884 0.30255
D95 -1.80676 -0.00002 -0.00188 -0.00723 -0.00911 -1.81587
D96 -2.07656 -0.00002 0.00023 0.00063 0.00085 -2.07571
D97 2.09772 0.00001 0.00045 0.00047 0.00092 2.09864
D98 0.07805 0.00004 0.00058 0.00047 0.00105 0.07910
D99 -1.09093 -0.00001 0.00006 0.00015 0.00021 -1.09071
D100 2.06380 -0.00001 -0.00001 0.00008 0.00007 2.06386
D101 0.97060 0.00001 0.00023 -0.00012 0.00011 0.97071
D102 -2.15787 0.00001 0.00016 -0.00019 -0.00004 -2.15790
D103 3.02988 -0.00000 0.00000 -0.00012 -0.00012 3.02976
D104 -0.09858 0.00000 -0.00007 -0.00019 -0.00027 -0.09885
Item Value Threshold Converged?
Maximum Force 0.000097 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.052608 0.001800 NO
RMS Displacement 0.009555 0.001200 NO
Predicted change in Energy=-1.543742D-06
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Thu Oct 20 16:42:48 2022, MaxMem= 27487764480 cpu:
11.3 elap: 1.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.429502 1.452540 -0.485868
2 6 0 3.159069 1.009605 -0.857722
3 6 0 2.539159 -0.011356 -0.131719
4 6 0 3.200111 -0.605924 0.947761
5 6 0 4.476316 -0.169044 1.307451
6 6 0 5.091282 0.862404 0.593728
7 1 0 4.906475 2.250788 -1.046606
8 1 0 2.630235 1.454155 -1.693847
9 1 0 2.714196 -1.406028 1.498255
10 1 0 4.987643 -0.633337 2.145278
11 1 0 6.083115 1.202426 0.875988
12 7 0 1.258687 -0.500509 -0.553908
13 1 0 1.227019 -1.479855 -0.807992
14 6 0 0.093337 0.074058 -0.096598
15 7 0 -1.050189 -0.631323 -0.382969
16 1 0 -0.975961 -1.567757 -0.757318
17 6 0 -2.328742 -0.207797 0.076246
18 6 0 -3.184938 0.665294 -0.672148
19 6 0 -2.902054 -0.649962 1.239974
20 6 0 -4.383062 0.878506 -0.055168
21 1 0 -2.897732 1.108767 -1.617846
22 16 0 -4.492034 0.002937 1.444358
23 1 0 -2.478619 -1.318530 1.976024
24 1 0 -5.212674 1.488208 -0.383940
25 8 0 0.066135 1.167478 0.482931
26 1 0 0.531318 2.736019 -0.354393
27 8 0 0.774681 3.687101 -0.364726
28 6 0 0.515293 4.277184 -1.564748
29 6 0 0.585698 5.667464 -1.662076
30 6 0 0.193073 3.535762 -2.721676
31 6 0 0.338245 6.317308 -2.873723
32 1 0 0.833587 6.230489 -0.766719
33 6 0 -0.058793 4.188731 -3.928114
34 8 0 0.156866 2.172407 -2.542969
35 6 0 0.011573 5.586460 -4.019502
36 1 0 0.412378 7.398297 -2.931581
37 1 0 -0.326804 3.634024 -4.818342
38 6 0 -0.140646 1.355516 -3.671122
39 6 0 -0.235562 6.278783 -5.350832
40 1 0 0.595534 1.495374 -4.471209
41 1 0 -0.098948 0.327086 -3.312645
42 1 0 -1.141754 1.565863 -4.065336
43 1 0 -0.839844 7.181438 -5.166813
44 8 0 -0.894998 5.437138 -6.282067
45 6 0 1.109926 6.768993 -6.008441
46 1 0 -0.206058 5.411458 -6.992721
47 8 0 1.786420 7.622109 -5.397498
48 8 0 1.346993 6.227556 -7.130886
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395876 0.000000
3 C 2.416984 1.397759 0.000000
4 C 2.793559 2.423095 1.398444 0.000000
5 C 2.418206 2.795055 2.418399 1.396045 0.000000
6 C 1.397046 2.421120 2.793395 2.420301 1.396950
7 H 1.085878 2.151660 3.399779 3.879431 3.403265
8 H 2.167159 1.084617 2.143889 3.398055 3.879508
9 H 3.879488 3.403502 2.152339 1.085966 2.161389
10 H 3.403723 3.880844 3.400977 2.151760 1.085807
11 H 2.156767 3.404846 3.879222 3.403968 2.156129
12 N 3.724661 2.446263 1.434268 2.456674 3.731979
13 H 4.354148 3.151619 2.082198 2.781998 4.092830
14 C 4.566626 3.294430 2.447565 3.347402 4.608792
15 N 5.863454 4.542674 3.651152 4.453823 5.797714
16 H 6.197976 4.873535 3.894846 4.612157 5.995581
17 C 6.981874 5.698284 4.876300 5.611262 6.915648
18 C 7.657294 6.356053 5.789232 6.708870 7.956742
19 C 7.819895 6.625081 5.647668 6.109315 7.394334
20 C 8.841737 7.585843 6.979603 7.791913 9.024559
21 H 7.422124 6.105117 5.746567 6.834193 8.035344
22 S 9.242345 8.053095 7.205686 7.732167 8.971044
23 H 7.839763 6.725612 5.597266 5.814903 7.080920
24 H 9.642781 8.398786 7.899571 8.771189 9.974157
25 O 4.478706 3.374687 2.807721 3.630816 4.681434
26 H 4.106147 3.184167 3.410143 4.470642 5.173406
27 O 4.285518 3.619024 4.104420 5.102489 5.600727
28 C 4.946073 4.262219 4.953906 6.112748 6.611216
29 C 5.824421 5.381902 6.197338 7.280233 7.617074
30 C 5.223599 4.318903 4.979362 6.297666 6.950225
31 C 6.790155 6.339796 7.239793 8.409825 8.756633
32 H 5.986508 5.716098 6.501756 7.434811 7.650208
33 C 6.283359 5.467063 6.229181 7.575178 8.183432
34 O 4.796384 3.633922 4.032154 5.400524 6.242258
35 C 7.006709 6.391493 7.269050 8.554887 9.024200
36 H 7.580951 7.256761 8.201547 9.321389 9.578603
37 H 6.793501 5.892825 6.592949 7.978987 8.663638
38 C 5.571491 4.350056 4.645112 6.028431 6.958938
39 C 8.289953 7.712055 8.631574 9.943607 10.397548
40 H 5.530289 4.457013 4.987894 6.369027 7.157071
41 H 5.455656 4.136080 4.146378 5.468579 6.521080
42 H 6.623015 5.394004 5.613384 6.978509 7.964889
43 H 9.082816 8.523561 9.407769 10.693562 11.144831
44 O 8.821749 8.090860 8.905409 10.274188 10.857306
45 C 8.353626 7.993712 9.085796 10.351184 10.629732
46 H 8.916310 8.266716 9.166050 10.529108 11.043527
47 O 8.317066 8.137502 9.304022 10.486246 10.625157
48 O 8.744079 8.358422 9.451647 10.742208 11.041499
6 7 8 9 10
6 C 0.000000
7 H 2.156956 0.000000
8 H 3.411732 2.496961 0.000000
9 H 3.408003 4.965351 4.286865 0.000000
10 H 2.157612 4.302661 4.965267 2.486815 0.000000
11 H 1.085826 2.485943 4.311589 4.305910 2.486198
12 N 4.226510 4.595514 2.646000 2.673920 4.605254
13 H 4.731123 5.245287 3.370782 2.745163 4.855995
14 C 5.106612 5.367212 3.300261 3.406335 5.429608
15 N 6.395531 6.650476 4.428673 4.278992 6.545797
16 H 6.674012 7.019118 4.797258 4.327936 6.697968
17 C 7.514644 7.723588 5.521483 5.374858 7.615213
18 C 8.374789 8.253785 5.956711 6.618218 8.741590
19 C 8.160778 8.638051 6.606121 5.672795 7.941483
20 C 9.496552 9.442542 7.225163 7.615989 9.743600
21 H 8.293135 7.907982 5.539268 6.894057 8.909274
22 S 9.659306 9.979465 7.917139 7.342877 9.526826
23 H 7.998163 8.741621 6.874309 5.215482 7.499547
24 H 10.369135 10.169455 7.951619 8.646070 10.721210
25 O 5.035617 5.190562 3.375671 3.829627 5.497960
26 H 5.020222 4.456075 2.800493 5.035257 6.120436
27 O 5.246960 4.427152 3.193070 5.759547 6.535699
28 C 6.104049 4.863870 3.529751 6.820269 7.607853
29 C 6.962581 5.542706 4.683280 8.034456 8.577479
30 C 6.490854 5.164608 3.365899 6.970306 8.003532
31 C 8.023126 6.383076 5.504142 9.187451 9.752884
32 H 6.985350 5.701295 5.186606 8.184326 8.535104
33 C 7.618055 6.059092 4.438550 8.272622 9.252294
34 O 5.991947 4.980365 2.711909 5.972991 7.293028
35 C 8.330788 6.627585 5.416826 9.308314 10.072321
36 H 8.777119 7.088503 6.464031 10.121163 10.545837
37 H 8.144202 6.597465 4.822694 8.634188 9.744009
38 C 6.767952 5.758735 3.405456 6.519104 8.005335
39 C 9.646254 7.822509 6.698012 10.708286 11.456480
40 H 6.801910 5.557226 3.443174 6.967163 8.221917
41 H 6.518037 5.821497 3.367378 5.836286 7.522283
42 H 7.813607 6.794330 4.456943 7.392837 8.998761
43 H 10.406357 8.620185 7.543522 11.436735 12.185934
44 O 10.200014 8.439192 7.024471 10.972175 11.936343
45 C 9.712240 7.710237 7.012457 11.214059 11.675371
46 H 10.310669 8.454828 7.196032 11.273982 12.125061
47 O 9.618238 7.583936 7.243805 11.398221 11.631581
48 O 10.122955 8.093396 7.348025 11.601850 12.098488
11 12 13 14 15
11 H 0.000000
12 N 5.312222 0.000000
13 H 5.797593 1.012265 0.000000
14 C 6.172242 1.377425 2.050844 0.000000
15 N 7.472057 2.318888 2.467049 1.373763 0.000000
16 H 7.757071 2.484762 2.205315 2.067729 1.011215
17 C 8.566660 3.654096 3.878588 2.444542 1.423007
18 C 9.411803 4.595528 4.907696 3.380518 2.514357
19 C 9.181344 4.533443 4.683175 3.359017 2.462457
20 C 10.512508 5.829215 6.132016 4.548296 3.673564
21 H 9.321137 4.582308 4.936638 3.511597 2.822454
22 S 10.658124 6.108790 6.322920 4.837896 3.948127
23 H 8.992696 4.586629 4.637728 3.584693 2.842097
24 H 11.369430 6.772178 7.103440 5.498740 4.671048
25 O 6.029905 2.297694 3.165835 1.237806 2.287280
26 H 5.889668 3.323249 4.296899 2.710040 3.720345
27 O 5.991031 4.219731 5.205625 3.686489 4.688205
28 C 6.812633 4.939715 5.850020 4.472111 5.285903
29 C 7.523292 6.302764 7.226681 5.829179 6.632266
30 C 7.285618 4.703853 5.466959 4.345615 4.937595
31 C 8.557212 7.260260 8.114981 6.837439 7.510996
32 H 7.452345 6.747765 7.720486 6.236880 7.126032
33 C 8.349877 5.925368 6.597071 5.624428 6.064967
34 O 6.910178 3.509252 4.182630 3.223637 3.739449
35 C 8.947022 7.114550 7.856457 6.766271 7.280970
36 H 9.221911 8.292207 9.164870 7.860240 8.550398
37 H 8.912077 6.147645 6.681993 5.928300 6.195886
38 C 7.709400 3.888442 4.255274 3.804485 3.948005
39 C 10.220977 8.438131 9.108952 8.137184 8.549435
40 H 7.667586 4.446186 4.761294 4.627046 4.893357
41 H 7.518562 3.184135 3.361029 3.231711 3.225897
42 H 8.760565 4.728862 5.049532 4.416085 4.289036
43 H 10.963184 9.202991 9.914094 8.780248 9.163440
44 O 10.856546 8.526771 9.072665 8.246179 8.464612
45 C 10.154537 9.089539 9.752019 8.989187 9.543411
46 H 10.917245 8.863134 9.369887 8.725479 8.995364
47 O 9.951409 9.471842 10.208930 9.377587 10.065336
48 O 10.573212 9.409108 9.969834 9.429655 9.915901
16 17 18 19 20
16 H 0.000000
17 C 2.091491 0.000000
18 C 3.142188 1.433685 0.000000
19 C 2.922560 1.370569 2.337976 0.000000
20 C 4.252711 2.327563 1.364414 2.491384 0.000000
21 H 3.405509 2.219693 1.083281 3.355634 2.168222
22 S 4.435902 2.568262 2.574260 1.730921 1.739849
23 H 3.129098 2.205754 3.383380 1.080764 3.546775
24 H 5.237181 3.377168 2.207253 3.542292 1.080779
25 O 3.178946 2.791454 3.486527 3.561790 4.490925
26 H 4.577851 4.126917 4.266078 5.078869 5.262226
27 O 5.552693 4.999592 4.990431 5.907923 5.881015
28 C 6.085977 5.558458 5.247303 6.619780 6.150100
29 C 7.456928 6.784867 6.341873 7.777929 7.085538
30 C 5.592069 5.310570 4.883759 6.541771 5.925562
31 C 8.269253 7.641474 7.014628 8.715784 7.734052
32 H 8.005447 7.222357 6.865047 8.082230 7.507560
33 C 6.635683 6.365298 5.726142 7.629300 6.682560
34 O 4.296588 4.324801 4.115703 5.624359 5.336130
35 C 7.924637 7.471656 6.755763 8.662809 7.562644
36 H 9.329792 8.626322 7.961095 9.652036 8.589393
37 H 6.631127 6.536386 5.845786 7.854148 6.836223
38 C 4.211119 4.612427 4.328737 5.980483 5.594708
39 C 9.122321 8.712652 7.880365 9.927558 8.626054
40 H 5.064124 5.668468 5.423455 7.032297 6.683439
41 H 3.299890 4.091780 4.075530 5.434921 5.410069
42 H 4.559610 4.659132 4.061939 6.012890 5.201921
43 H 9.798499 9.181900 8.256005 10.326203 8.854957
44 O 8.921769 8.622591 7.712686 9.882417 8.468884
45 C 10.071077 9.875396 9.174803 11.120989 10.015598
46 H 9.390550 9.276427 8.446859 10.572912 9.280337
47 O 10.659064 10.402108 9.769370 11.595904 10.586746
48 O 10.333702 10.337677 9.653624 11.637266 10.559908
21 22 23 24 25
21 H 0.000000
22 S 3.625155 0.000000
23 H 4.356986 2.466330 0.000000
24 H 2.650557 2.463336 4.574086 0.000000
25 O 3.633349 4.801813 3.858152 5.359119 0.000000
26 H 4.000331 5.994941 5.561469 5.878040 1.837886
27 O 4.658834 6.677135 6.412442 6.378394 2.751192
28 C 4.657299 7.238593 7.267227 6.479375 3.750334
29 C 5.737418 8.217065 8.451622 7.260918 5.012072
30 C 4.081890 7.196313 7.264329 6.235349 3.986776
31 C 6.259207 9.047027 9.474217 7.767363 6.153204
32 H 6.393684 8.487256 8.687982 7.693700 5.271118
33 C 4.783628 8.126374 8.428780 6.812964 5.347980
34 O 3.364187 6.497511 6.289175 5.827649 3.189700
35 C 5.855061 9.017315 9.477672 7.570055 6.308905
36 H 7.227788 9.894112 10.412757 8.547563 7.113499
37 H 4.819728 8.351967 8.678797 6.938312 5.860184
38 C 3.446499 6.850707 6.671349 6.045547 4.163446
39 C 6.910239 10.182259 10.790426 8.508306 7.762039
40 H 4.527036 7.943843 7.676932 7.102189 4.993124
41 H 3.364010 6.483314 6.028342 6.006305 3.891005
42 H 3.046737 6.635046 6.826783 5.489179 4.722758
43 H 7.328534 10.420027 11.222975 8.626145 8.301092
44 O 6.670886 10.107763 10.786241 8.308086 8.057232
45 C 8.208338 11.519795 11.917943 9.974817 8.637382
46 H 7.392398 10.899816 11.440964 9.172463 8.600630
47 O 8.868522 12.011734 12.348863 10.571084 8.899499
48 O 8.637900 12.098551 12.430388 10.536220 9.231208
26 27 28 29 30
26 H 0.000000
27 O 0.981779 0.000000
28 C 1.959695 1.362179 0.000000
29 C 3.210352 2.375009 1.395459 0.000000
30 C 2.521512 2.432361 1.411388 2.412687 0.000000
31 C 4.382914 3.661083 2.430405 1.397004 2.789479
32 H 3.531671 2.575634 2.133908 1.086329 3.390232
33 C 3.902574 3.693785 2.433701 2.781537 1.394740
34 O 2.290794 2.724103 2.348505 3.629779 1.375494
35 C 4.672063 4.188948 2.827323 2.427682 2.433651
36 H 5.328497 4.526917 3.408836 2.153477 3.874446
37 H 4.633533 4.588113 3.421792 3.863878 2.162392
38 C 3.654862 4.148056 3.661040 4.812145 2.401310
39 C 6.172818 5.709523 4.347943 3.828198 3.823657
40 H 4.300173 4.658214 4.023980 5.029677 2.717723
41 H 3.866710 4.554465 4.362993 5.631408 3.275686
42 H 4.235508 4.676204 4.043514 5.057952 2.732706
43 H 6.693372 6.154439 4.821406 4.075227 4.509609
44 O 6.668414 6.392604 5.058410 4.856937 4.180373
45 C 6.969069 6.439096 5.129240 4.514318 4.700769
46 H 7.195074 6.918495 5.591942 5.395201 4.681813
47 O 7.133167 6.468129 5.243497 4.383577 5.137802
48 O 7.666617 7.249992 5.956305 5.549880 5.293244
31 32 33 34 35
31 C 0.000000
32 H 2.166188 0.000000
33 C 2.408364 3.867756 0.000000
34 O 4.162031 4.481188 2.455748 0.000000
35 C 1.397734 3.416296 1.402480 3.722502 0.000000
36 H 1.085072 2.495560 3.393581 5.246545 2.151039
37 H 3.379918 4.950130 1.082606 2.747287 2.136504
38 C 5.048223 5.757608 2.846023 1.424273 4.247991
39 C 2.542991 4.707388 2.534501 4.990032 1.520798
40 H 5.086177 6.016745 2.824405 2.090194 4.157166
41 H 6.022171 6.496270 3.910590 2.015701 5.307812
42 H 5.117280 6.044963 2.840962 2.090911 4.182996
43 H 2.718984 4.802656 3.331774 5.741810 2.141306
44 O 3.729932 5.834079 2.792643 5.074027 2.442001
45 C 3.259749 5.276552 3.514458 5.834931 2.561375
46 H 4.252408 6.365122 3.302812 5.515746 2.986306
47 O 3.188912 4.928348 4.165572 6.364200 3.031967
48 O 4.375964 6.384843 4.048555 6.237758 3.446022
36 37 38 39 40
36 H 0.000000
37 H 4.275045 0.000000
38 C 6.112933 2.557805 0.000000
39 C 2.743340 2.699374 5.202787 0.000000
40 H 6.103154 2.354789 1.096203 4.934112 0.000000
41 H 7.099907 3.640725 1.089914 6.292501 1.785909
42 H 6.141499 2.347009 1.096297 4.968430 1.785461
43 H 2.571255 3.601221 6.055356 1.101729 5.905548
44 O 4.096478 2.390932 4.903644 1.417893 4.586763
45 C 3.217089 3.648089 6.027663 1.575784 5.517131
46 H 4.563207 2.811009 5.242896 1.857128 4.726127
47 O 2.831754 4.550380 6.779686 2.427985 6.309762
48 O 4.458509 3.856924 6.157907 2.382373 5.480157
41 42 43 44 45
41 H 0.000000
42 H 1.785653 0.000000
43 H 7.139258 5.730540 0.000000
44 O 5.963539 4.467836 2.071091 0.000000
45 C 7.087090 5.993186 2.163343 2.422484 0.000000
46 H 6.277361 4.922774 2.620774 0.990114 2.131554
47 O 7.817837 6.857621 2.672951 3.570232 1.248480
48 O 7.175323 6.109243 3.090264 2.524238 1.268557
46 47 48
46 H 0.000000
47 O 3.376638 0.000000
48 O 1.759851 2.267709 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 3.56D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.786844 4.438531 0.099897
2 6 0 1.070067 3.182308 -0.438764
3 6 0 2.398490 2.774921 -0.590615
4 6 0 3.441552 3.633269 -0.228808
5 6 0 3.153569 4.894169 0.296683
6 6 0 1.826644 5.297252 0.464797
7 1 0 -0.245877 4.750382 0.223864
8 1 0 0.276520 2.502477 -0.729466
9 1 0 4.470236 3.311419 -0.361263
10 1 0 3.965450 5.559019 0.575609
11 1 0 1.604302 6.277505 0.875512
12 7 0 2.682988 1.506805 -1.197301
13 1 0 3.224954 1.542724 -2.051503
14 6 0 2.770361 0.360558 -0.438496
15 7 0 3.279199 -0.731920 -1.097889
16 1 0 3.691710 -0.612293 -2.013356
17 6 0 3.495895 -1.973834 -0.437856
18 6 0 2.506652 -3.008798 -0.362371
19 6 0 4.692342 -2.336220 0.123971
20 6 0 2.967622 -4.128425 0.266572
21 1 0 1.503554 -2.899111 -0.756404
22 16 0 4.624574 -3.943115 0.763805
23 1 0 5.598154 -1.750555 0.191431
24 1 0 2.445754 -5.053383 0.467043
25 8 0 2.374318 0.298675 0.732607
26 1 0 0.601706 0.481907 1.182160
27 8 0 -0.132804 0.621898 1.818389
28 6 0 -1.320843 0.143494 1.354465
29 6 0 -2.401896 0.055860 2.232504
30 6 0 -1.507939 -0.253206 0.012959
31 6 0 -3.642892 -0.418535 1.800648
32 1 0 -2.249076 0.362526 3.263383
33 6 0 -2.746955 -0.731571 -0.412839
34 8 0 -0.397442 -0.123692 -0.788294
35 6 0 -3.829394 -0.819214 0.474626
36 1 0 -4.474738 -0.465163 2.495802
37 1 0 -2.898967 -1.058235 -1.433730
38 6 0 -0.514871 -0.484354 -2.161133
39 6 0 -5.181445 -1.313821 -0.015425
40 1 0 -1.276257 0.118827 -2.669193
41 1 0 0.461372 -0.288509 -2.604423
42 1 0 -0.763538 -1.545799 -2.276748
43 1 0 -5.608458 -1.977945 0.752953
44 8 0 -5.088168 -2.002044 -1.251575
45 6 0 -6.202329 -0.127255 -0.196950
46 1 0 -5.662074 -1.416232 -1.806355
47 8 0 -6.521720 0.533430 0.813093
48 8 0 -6.604443 0.011147 -1.392102
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1729162 0.0859719
0.0639327
Leave Link 202 at Thu Oct 20 16:42:48 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.9254428342 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3901
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.94D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 293
GePol: Fraction of low-weight points (<1% of avg) = 7.51%
GePol: Cavity surface area = 491.299 Ang**2
GePol: Cavity volume = 542.504 Ang**3
Leave Link 301 at Thu Oct 20 16:42:49 2022, MaxMem= 27487764480 cpu:
2.2 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 516 516 516 516 516 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:42:50 2022, MaxMem= 27487764480 cpu:
7.0 elap: 1.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:42:50 2022, MaxMem= 27487764480 cpu:
0.8 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999999 0.000227 -0.000008 -0.001071 Ang= 0.13 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84740908853
Leave Link 401 at Thu Oct 20 16:42:53 2022, MaxMem= 27487764480 cpu:
26.5 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45653403.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383.
Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2693 2547.
Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3269.
Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1313 876.
E= -1732.79313930322
DIIS: error= 5.45D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79313930322 IErMin= 1 ErrMin= 5.45D-04
ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 2.08D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.902 Goal= None Shift= 0.000
RMSDP=5.26D-05 MaxDP=3.09D-03 OVMax= 4.78D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 5.26D-05 CP: 1.00D+00
E= -1732.79357890779 Delta-E= -0.000439604570 Rises=F Damp=F
DIIS: error= 8.79D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79357890779 IErMin= 2 ErrMin= 8.79D-05
ErrMax= 8.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 2.08D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.769D-01 0.108D+01
Coeff: -0.769D-01 0.108D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=8.45D-06 MaxDP=4.37D-04 DE=-4.40D-04 OVMax= 8.77D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 7.01D-06 CP: 1.00D+00 1.09D+00
E= -1732.79358200578 Delta-E= -0.000003097987 Rises=F Damp=F
DIIS: error= 9.07D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358200578 IErMin= 2 ErrMin= 8.79D-05
ErrMax= 9.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-06 BMatP= 3.42D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.543D-01 0.655D+00 0.400D+00
Coeff: -0.543D-01 0.655D+00 0.400D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.29D-06 MaxDP=3.87D-04 DE=-3.10D-06 OVMax= 7.19D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 2.90D-06 CP: 1.00D+00 1.10D+00 5.53D-01
E= -1732.79358582071 Delta-E= -0.000003814936 Rises=F Damp=F
DIIS: error= 2.67D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358582071 IErMin= 4 ErrMin= 2.67D-05
ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 3.42D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D-01 0.137D+00 0.204D+00 0.671D+00
Coeff: -0.121D-01 0.137D+00 0.204D+00 0.671D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.16D-06 MaxDP=9.86D-05 DE=-3.81D-06 OVMax= 2.02D-04

Cycle 5 Pass 1 IDiag 1:

RMSU= 9.19D-07 CP: 1.00D+00 1.10D+00 6.24D-01 8.50D-01
E= -1732.79358600981 Delta-E= -0.000000189095 Rises=F Damp=F
DIIS: error= 7.27D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358600981 IErMin= 5 ErrMin= 7.27D-06
ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-08 BMatP= 2.70D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.207D-02 0.173D-01 0.807D-01 0.386D+00 0.518D+00
Coeff: -0.207D-02 0.173D-01 0.807D-01 0.386D+00 0.518D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.59D-07 MaxDP=3.27D-05 DE=-1.89D-07 OVMax= 5.28D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 3.16D-07 CP: 1.00D+00 1.10D+00 6.38D-01 8.93D-01 6.83D-01
E= -1732.79358604418 Delta-E= -0.000000034373 Rises=F Damp=F
DIIS: error= 1.88D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358604418 IErMin= 6 ErrMin= 1.88D-06
ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 4.56D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.987D-03-0.168D-01 0.642D-02 0.878D-01 0.279D+00 0.643D+00
Coeff: 0.987D-03-0.168D-01 0.642D-02 0.878D-01 0.279D+00 0.643D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=1.07D-05 DE=-3.44D-08 OVMax= 2.65D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 8.30D-08 CP: 1.00D+00 1.10D+00 6.42D-01 9.09D-01 7.15D-01
CP: 6.02D-01
E= -1732.79358604823 Delta-E= -0.000000004054 Rises=F Damp=F
DIIS: error= 7.50D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358604823 IErMin= 7 ErrMin= 7.50D-07
ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 4.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.652D-03-0.103D-01-0.543D-03 0.297D-01 0.131D+00 0.366D+00
Coeff-Com: 0.484D+00
Coeff: 0.652D-03-0.103D-01-0.543D-03 0.297D-01 0.131D+00 0.366D+00
Coeff: 0.484D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.28D-08 MaxDP=3.74D-06 DE=-4.05D-09 OVMax= 7.60D-06
Cycle 8 Pass 1 IDiag 1:
RMSU= 3.37D-08 CP: 1.00D+00 1.10D+00 6.43D-01 9.09D-01 7.17D-01
CP: 6.41D-01 7.29D-01
E= -1732.79358604863 Delta-E= -0.000000000399 Rises=F Damp=F
DIIS: error= 1.82D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358604863 IErMin= 8 ErrMin= 1.82D-07
ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 4.35D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.164D-03-0.239D-02-0.112D-02 0.168D-02 0.231D-01 0.863D-01
Coeff-Com: 0.227D+00 0.665D+00
Coeff: 0.164D-03-0.239D-02-0.112D-02 0.168D-02 0.231D-01 0.863D-01
Coeff: 0.227D+00 0.665D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.25D-08 MaxDP=9.23D-07 DE=-3.99D-10 OVMax= 1.78D-06

Cycle 9 Pass 1 IDiag 1:

RMSU= 8.65D-09 CP: 1.00D+00 1.10D+00 6.43D-01 9.10D-01 7.20D-01
CP: 6.48D-01 7.88D-01 8.20D-01
E= -1732.79358604865 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 4.20D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1732.79358604865 IErMin= 9 ErrMin= 4.20D-08
ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 2.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.221D-04-0.237D-03-0.507D-03-0.184D-02-0.161D-03 0.103D-01
Coeff-Com: 0.638D-01 0.302D+00 0.627D+00
Coeff: 0.221D-04-0.237D-03-0.507D-03-0.184D-02-0.161D-03 0.103D-01
Coeff: 0.638D-01 0.302D+00 0.627D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.02D-09 MaxDP=2.18D-07 DE=-1.23D-11 OVMax= 4.05D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358605 A.U. after 9 cycles
NFock= 9 Conv=0.40D-08 -V/T= 2.0079
KE= 1.719271589096D+03 PE=-9.669478291584D+03 EE= 3.424487673605D+03
Leave Link 502 at Thu Oct 20 16:44:17 2022, MaxMem= 27487764480 cpu:
662.1 elap: 84.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 286
Leave Link 701 at Thu Oct 20 16:44:20 2022, MaxMem= 27487764480 cpu:
26.1 elap: 3.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:44:21 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:44:48 2022, MaxMem= 27487764480 cpu:
214.5 elap: 27.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28895143D+01 1.73126980D-01-2.53336315D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000004126 0.000006710 -0.000000175
2 6 -0.001149852 0.001747200 0.001473674
3 6 0.001715538 -0.001729900 -0.003178770
4 6 -0.000001331 0.000003367 -0.000002730
5 6 0.000004729 0.000006306 0.000002114
6 6 0.000003721 -0.000007012 0.000007181
7 1 0.000001597 -0.000000000 0.000000409
8 1 0.000001001 0.000003710 0.000005942
9 1 -0.000000842 0.000001796 0.000002038
10 1 -0.000000956 0.000000075 0.000000861
11 1 -0.000000060 0.000003996 -0.000002461
12 7 -0.000629490 -0.001700423 0.003747584
13 1 0.000017434 -0.000010364 -0.000011659
14 6 -0.000221536 0.002484157 -0.003366432
15 7 0.000692837 -0.000595505 0.002400738
16 1 0.000009282 0.000013425 0.000001220
17 6 -0.001106570 -0.001497142 -0.001759134
18 6 0.000657354 0.001287537 0.000719693
19 6 -0.000006136 -0.000015195 -0.000014257
20 6 -0.000008025 -0.000032538 -0.000058294
21 1 0.000007104 0.000001142 -0.000001593
22 16 0.000019749 0.000027387 0.000046377
23 1 -0.000003375 -0.000003778 -0.000000460
24 1 -0.000006802 -0.000007334 0.000004030
25 8 0.000016901 0.000076073 -0.000016317
26 1 -0.000004107 -0.000088301 0.000032273
27 8 -0.000001449 0.000043975 -0.000010276
28 6 0.000018086 -0.000042340 0.000005708
29 6 -0.000002246 0.000032717 -0.000027673
30 6 -0.000024129 -0.000000423 0.000036895
31 6 0.000003345 -0.000007221 0.000033493
32 1 -0.000002019 -0.000000090 -0.000000417
33 6 0.000008654 0.000041927 -0.000011336
34 8 0.000016172 0.000009286 -0.000026128
35 6 -0.000038830 -0.000065433 -0.000030246
36 1 -0.000015886 -0.000007940 0.000008159
37 1 0.000001845 -0.000012947 0.000000038
38 6 -0.000016262 -0.000007716 -0.000001966
39 6 0.000207482 0.000088610 0.000019333
40 1 0.000000174 -0.000008705 0.000000292
41 1 0.000009205 0.000006812 0.000001934
42 1 -0.000006441 0.000013255 0.000006637
43 1 -0.000009807 0.000011067 -0.000008063
44 8 -0.000058677 -0.000050530 -0.000039935
45 6 -0.000103303 -0.000037399 0.000004440
46 1 0.000017091 0.000003068 0.000012406
47 8 -0.000010133 -0.000018773 -0.000047902
48 8 0.000003091 0.000033411 0.000042755
-------------------------------------------------------------------
Cartesian Forces: Max 0.003747584 RMS 0.000713758
Leave Link 716 at Thu Oct 20 16:44:48 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:44:48 2022, MaxMem= 27487764480 cpu:
1.0 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.426289 1.455240 -0.489271
2 6 0 3.156104 1.010608 -0.859970
3 6 0 2.537611 -0.010177 -0.132501
4 6 0 3.199784 -0.602832 0.947295
5 6 0 4.475760 -0.164300 1.305790
6 6 0 5.089306 0.866955 0.590579
7 1 0 4.902149 2.253346 -1.051159
8 1 0 2.626407 1.453735 -1.696300
9 1 0 2.714983 -1.402785 1.498998
10 1 0 4.988005 -0.627196 2.143828
11 1 0 6.080962 1.208301 0.871869
12 7 0 1.257430 -0.501359 -0.553400
13 1 0 1.226853 -1.481488 -0.804691
14 6 0 0.091767 0.072721 -0.095907
15 7 0 -1.051046 -0.634870 -0.378904
16 1 0 -0.976403 -1.570385 -0.755422
17 6 0 -2.330159 -0.210883 0.078192
18 6 0 -3.187697 0.657747 -0.673909
19 6 0 -2.902257 -0.647805 1.244489
20 6 0 -4.385834 0.872343 -0.057465
21 1 0 -2.901717 1.096671 -1.622097
22 16 0 -4.492440 0.005074 1.447100
23 1 0 -2.477593 -1.312190 1.983609
24 1 0 -5.216451 1.479293 -0.388780
25 8 0 0.063979 1.167340 0.481347
26 1 0 0.533442 2.733952 -0.354633
27 8 0 0.777524 3.684936 -0.364815
28 6 0 0.518292 4.275814 -1.564436
29 6 0 0.589299 5.666163 -1.660870
30 6 0 0.195264 3.535433 -2.721797
31 6 0 0.341852 6.316963 -2.871972
32 1 0 0.837434 6.228479 -0.765135
33 6 0 -0.056423 4.189387 -3.927769
34 8 0 0.158312 2.171983 -2.544215
35 6 0 0.014683 5.587096 -4.018267
36 1 0 0.416084 7.397997 -2.928886
37 1 0 -0.324918 3.635325 -4.818260
38 6 0 -0.143119 1.356370 -3.672226
39 6 0 -0.232061 6.280487 -5.349094
40 1 0 0.591333 1.495505 -4.474019
41 1 0 -0.102104 0.327628 -3.314575
42 1 0 -1.144852 1.568684 -4.063830
43 1 0 -0.834224 7.184402 -5.164142
44 8 0 -0.894498 5.440462 -6.279882
45 6 0 1.113371 6.768116 -6.008128
46 1 0 -0.206393 5.413657 -6.991338
47 8 0 1.792380 7.619551 -5.397708
48 8 0 1.347985 6.226805 -7.131118
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395881 0.000000
3 C 2.416989 1.397765 0.000000
4 C 2.793510 2.423077 1.398453 0.000000
5 C 2.418181 2.795070 2.418441 1.396047 0.000000
6 C 1.397050 2.421157 2.793448 2.420293 1.396944
7 H 1.085879 2.151656 3.399781 3.879384 3.403237
8 H 2.167140 1.084614 2.143920 3.398061 3.879521
9 H 3.879445 3.403495 2.152348 1.085971 2.161368
10 H 3.403716 3.880859 3.401002 2.151748 1.085807
11 H 2.156762 3.404870 3.879276 3.403980 2.156152
12 N 3.724790 2.446424 1.434322 2.456648 3.732003
13 H 4.354337 3.152080 2.081990 2.780998 4.092006
14 C 4.566637 3.294478 2.447523 3.347299 4.608724
15 N 5.863611 4.543031 3.650947 4.453019 5.797001
16 H 6.197929 4.873404 3.894942 4.612584 5.995978
17 C 6.981946 5.698356 4.876459 5.611526 6.915902
18 C 7.657863 6.356330 5.789507 6.709491 7.957609
19 C 7.818971 6.624411 5.647551 6.109439 7.394097
20 C 8.841931 7.585774 6.979869 7.792771 9.025572
21 H 7.423715 6.106180 5.747199 6.835085 8.036774
22 S 9.241008 8.051949 7.205344 7.732377 8.970913
23 H 7.838201 6.724572 5.596913 5.814615 7.079987
24 H 9.643294 8.398891 7.899980 8.772306 9.975567
25 O 4.478252 3.374157 2.807528 3.630962 4.681537
26 H 4.099694 3.178622 3.405332 4.465257 5.167083
27 O 4.277911 3.613150 4.099481 5.096463 5.593255
28 C 4.938021 4.256277 4.949526 6.107403 6.604117
29 C 5.816099 5.376255 6.192954 7.274438 7.609202
30 C 5.216603 4.313666 4.976183 6.294014 6.944935
31 C 6.782053 6.334475 7.235936 8.404650 8.749266
32 H 5.978276 5.710639 6.497050 7.428319 7.641582
33 C 6.276427 5.462267 6.226509 7.571954 8.178350
34 O 4.790839 3.629357 4.029796 5.398221 6.238679
35 C 6.999165 6.386518 7.265935 8.550841 9.018057
36 H 7.572967 7.251680 8.197664 9.315956 9.570883
37 H 6.787258 5.888524 6.590910 7.976661 8.659541
38 C 5.569602 4.348932 4.645796 6.029382 6.958960
39 C 8.282578 7.707368 8.628811 9.939927 10.391647
40 H 5.530526 4.458085 4.990376 6.371630 7.158904
41 H 5.455290 4.136117 4.148229 5.470992 6.522776
42 H 6.620268 5.392067 5.613260 6.978733 7.964128
43 H 9.074729 8.518471 9.404715 10.689429 11.138194
44 O 8.816118 8.087425 8.903884 10.272129 10.853361
45 C 8.346247 7.989066 9.082770 10.347071 10.623438
46 H 8.911099 8.263589 9.164671 10.527206 11.039859
47 O 8.308367 8.131971 9.300029 10.480813 10.617239
48 O 8.738302 8.354957 9.449646 10.739360 11.036785
6 7 8 9 10
6 C 0.000000
7 H 2.156944 0.000000
8 H 3.411744 2.496916 0.000000
9 H 3.407984 4.965308 4.286896 0.000000
10 H 2.157623 4.302655 4.965280 2.486759 0.000000
11 H 1.085828 2.485911 4.311575 4.305911 2.486259
12 N 4.226612 4.595666 2.646263 2.673830 4.605222
13 H 4.730805 5.245716 3.371832 2.743667 4.854879
14 C 5.106611 5.367253 3.300433 3.406186 5.429498
15 N 6.395256 6.650883 4.429612 4.277754 6.544797
16 H 6.674217 7.018956 4.796956 4.328606 6.698463
17 C 7.514834 7.723609 5.521532 5.375200 7.615489
18 C 8.375648 8.254323 5.956734 6.618833 8.742586
19 C 8.160097 8.636864 6.605364 5.673461 7.941377
20 C 9.497278 9.442522 7.224633 7.617112 9.744904
21 H 8.294888 7.909753 5.540140 6.894623 8.910758
22 S 9.658485 9.977691 7.915653 7.343821 9.527015
23 H 7.996698 8.739763 6.873346 5.215928 7.498669
24 H 10.370282 10.169758 7.951143 8.647412 10.722981
25 O 5.035482 5.189978 3.374938 3.830010 5.498203
26 H 5.013482 4.449913 2.796341 5.030672 6.114144
27 O 5.238823 4.419621 3.188962 5.754342 6.528088
28 C 6.095784 4.855103 3.525005 6.815905 7.600596
29 C 6.953523 5.533511 4.679275 8.029528 8.569172
30 C 6.484155 5.156505 3.360888 6.967789 7.998260
31 C 8.014373 6.373747 5.500216 9.183226 9.745067
32 H 6.975838 5.692574 5.183210 8.178489 8.525819
33 C 7.611344 6.050668 4.434053 8.270603 9.247163
34 O 5.987047 4.973915 2.706720 5.971859 7.289656
35 C 8.323040 6.618531 5.412698 9.305389 10.065921
36 H 8.768133 7.079412 6.460576 10.116564 10.537487
37 H 8.138380 6.589624 4.818328 8.633151 9.739964
38 C 6.766780 5.755805 3.403533 6.520985 8.005589
39 C 9.638620 7.813464 6.694122 10.705797 11.450286
40 H 6.802719 5.556386 3.443689 6.970430 8.223897
41 H 6.518577 5.820137 3.366260 5.839588 7.524298
42 H 7.811573 6.790521 4.454302 7.394120 8.998269
43 H 10.397844 8.610338 7.539392 11.433900 12.178910
44 O 10.194416 8.431986 7.021395 10.971297 11.932276
45 C 9.704364 7.701268 7.008836 11.210964 11.668668
46 H 10.305455 8.448106 7.193272 11.273159 12.121260
47 O 9.608687 7.573593 7.239704 11.393784 11.623065
48 O 10.116822 8.086184 7.345326 11.599923 12.093457
11 12 13 14 15
11 H 0.000000
12 N 5.312324 0.000000
13 H 5.797257 1.012292 0.000000
14 C 6.172243 1.377548 2.050941 0.000000
15 N 7.471763 2.318908 2.467160 1.373606 0.000000
16 H 7.757291 2.484680 2.205598 2.067787 1.011200
17 C 8.566852 3.654323 3.878949 2.444681 1.422965
18 C 9.412787 4.595345 4.907308 3.381009 2.514590
19 C 9.180533 4.533966 4.684412 3.358571 2.462225
20 C 10.513341 5.829188 6.131975 4.548602 3.673667
21 H 9.323135 4.581955 4.935599 3.512645 2.822896
22 S 10.657179 6.108967 6.323823 4.837396 3.948038
23 H 8.990979 4.587402 4.639634 3.583850 2.841701
24 H 11.370761 6.772091 7.103195 5.499218 4.671229
25 O 6.029782 2.297734 3.165827 1.237815 2.287197
26 H 5.882762 3.321280 4.295731 2.710013 3.722923
27 O 5.982438 4.217931 5.204549 3.686553 4.690905
28 C 6.803566 4.938613 5.850282 4.472638 5.289908
29 C 7.513033 6.301683 7.226924 5.829515 6.636052
30 C 7.278147 4.703810 5.468909 4.346997 4.943062
31 C 8.547055 7.259723 8.116201 6.838102 7.515553
32 H 7.441542 6.746254 7.719897 6.236765 7.128891
33 C 8.342115 5.925848 6.599942 5.626017 6.071011
34 O 6.904788 3.509724 4.185161 3.225762 3.745603
35 C 8.937954 7.114703 7.858836 6.767509 7.286535
36 H 9.211347 8.291600 9.165959 7.860701 8.554638
37 H 8.905240 6.148577 6.685693 5.930125 6.202396
38 C 7.707782 3.890986 4.260636 3.806965 3.954155
39 C 10.211841 8.438643 9.111985 8.138623 8.555448
40 H 7.667922 4.449989 4.767634 4.630522 4.899579
41 H 7.518790 3.187419 3.367275 3.234561 3.231882
42 H 8.758047 4.730661 5.054752 4.417187 4.294546
43 H 10.952945 9.203525 9.917182 8.781826 9.169870
44 O 10.849690 8.528108 9.076962 8.247843 8.470874
45 C 10.145090 9.089558 9.754209 8.990347 9.548668
46 H 10.910815 8.864380 9.373997 8.727053 9.001244
47 O 9.940003 9.471150 10.210022 9.378477 10.070201
48 O 10.565711 9.409716 9.972769 9.431067 9.921206
16 17 18 19 20
16 H 0.000000
17 C 2.091844 0.000000
18 C 3.140229 1.433718 0.000000
19 C 2.925699 1.370564 2.337989 0.000000
20 C 4.251857 2.327571 1.364401 2.491372 0.000000
21 H 3.401638 2.219765 1.083281 3.355668 2.168179
22 S 4.437982 2.568269 2.574299 1.730891 1.739895
23 H 3.134092 2.205726 3.383387 1.080762 3.546766
24 H 5.235740 3.377195 2.207279 3.542261 1.080779
25 O 3.179171 2.791760 3.488222 3.560294 4.492013
26 H 4.579037 4.130327 4.273106 5.079124 5.268129
27 O 5.554028 5.003134 4.998238 5.907901 5.887734
28 C 6.088239 5.562585 5.255264 6.620592 6.156707
29 C 7.459147 6.788759 6.350120 7.778063 7.092501
30 C 5.595427 5.315316 4.890740 6.544122 5.931035
31 C 8.272112 7.645645 7.022529 8.716507 7.740566
32 H 8.007020 7.225665 6.873358 8.081285 7.514754
33 C 6.639662 6.370241 5.732797 7.632133 6.687738
34 O 4.300311 4.329845 4.121496 5.627839 5.340623
35 C 7.928299 7.476351 6.763020 8.664821 7.568448
36 H 9.332461 8.630147 7.968885 9.652118 8.595792
37 H 6.635548 6.541372 5.851249 7.857786 6.840343
38 C 4.215211 4.615741 4.329830 5.983615 5.594766
39 C 9.126448 8.717530 7.887226 9.930081 8.631523
40 H 5.068080 5.671816 5.424365 7.035643 6.683298
41 H 3.303954 4.094520 4.074675 5.438510 5.408866
42 H 4.563736 4.661347 4.061352 6.014943 5.199983
43 H 9.803230 9.187498 8.264275 10.329122 8.861951
44 O 8.926272 8.626931 7.717516 9.885052 8.472049
45 C 10.074158 9.879656 9.180941 11.123021 10.020568
46 H 9.394487 9.280306 8.450843 10.575341 9.282772
47 O 10.661702 10.406561 9.776613 11.597740 10.593080
48 O 10.336752 10.341505 9.658279 11.639399 10.563310
21 22 23 24 25
21 H 0.000000
22 S 3.625183 0.000000
23 H 4.357018 2.466300 0.000000
24 H 2.650559 2.463325 4.574053 0.000000
25 O 3.636595 4.800468 3.855444 5.360726 0.000000
26 H 4.010919 5.996041 5.559225 5.885287 1.836718
27 O 4.670834 6.678094 6.409536 6.386953 2.750169
28 C 4.669769 7.239890 7.265655 6.487679 3.748899
29 C 5.750562 8.217754 8.448992 7.270133 5.010436
30 C 4.092455 7.198451 7.265292 6.241581 3.985628
31 C 6.271713 9.047912 9.472588 7.775862 6.151470
32 H 6.407113 8.487185 8.683703 7.703632 5.269448
33 C 4.793404 8.128710 8.430528 6.818720 5.346735
34 O 3.371999 6.500430 6.291952 5.832135 3.189394
35 C 5.866084 9.019055 9.478085 7.577069 6.307392
36 H 7.240319 9.894351 10.410252 8.556205 7.111593
37 H 4.827020 8.354741 8.682013 6.942324 5.859013
38 C 3.446786 6.852013 6.675287 6.044404 4.163027
39 C 6.920226 10.184296 10.791649 8.514712 7.760538
40 H 4.527022 7.945173 7.681303 7.100690 4.994141
41 H 3.360617 6.484801 6.033466 6.003596 3.891237
42 H 3.044903 6.634875 6.829872 5.485608 4.720274
43 H 7.340374 10.422754 11.224219 8.634596 8.299599
44 O 6.677756 10.109148 10.788410 8.311150 8.055587
45 C 8.217268 11.521470 11.918650 9.980749 8.636156
46 H 7.397965 10.900926 11.443122 9.174621 8.599147
47 O 8.879063 12.013768 12.348786 10.579028 8.898410
48 O 8.644510 12.099848 12.431804 10.539915 9.230194
26 27 28 29 30
26 H 0.000000
27 O 0.981860 0.000000
28 C 1.959895 1.362141 0.000000
29 C 3.210488 2.374962 1.395497 0.000000
30 C 2.521944 2.432435 1.411381 2.412642 0.000000
31 C 4.383112 3.661039 2.430447 1.396975 2.789436
32 H 3.531663 2.575550 2.133925 1.086330 3.390193
33 C 3.903015 3.693856 2.433744 2.781484 1.394765
34 O 2.291462 2.724377 2.348544 3.629785 1.375462
35 C 4.672446 4.189015 2.827431 2.427706 2.433673
36 H 5.328590 4.526800 3.408841 2.153397 3.874410
37 H 4.633920 4.588138 3.421784 3.863834 2.162343
38 C 3.655392 4.148345 3.661065 4.812100 2.401277
39 C 6.173211 5.709569 4.348032 3.828188 3.823692
40 H 4.301911 4.659810 4.025062 5.030725 2.718171
41 H 3.867243 4.554816 4.363033 5.631406 3.275641
42 H 4.234697 4.675122 4.042471 5.056761 2.732227
43 H 6.693906 6.154472 4.821521 4.074847 4.509974
44 O 6.668792 6.392616 5.058440 4.856734 4.180513
45 C 6.969418 6.439391 5.129530 4.515263 4.700333
46 H 7.195417 6.918625 5.592059 5.395440 4.681670
47 O 7.133485 6.468473 5.243840 4.384870 5.137247
48 O 7.667088 7.250474 5.956736 5.550994 5.292860
31 32 33 34 35
31 C 0.000000
32 H 2.166147 0.000000
33 C 2.408300 3.867703 0.000000
34 O 4.161967 4.481238 2.455657 0.000000
35 C 1.397761 3.416308 1.402439 3.722426 0.000000
36 H 1.085074 2.495421 3.393554 5.246488 2.151101
37 H 3.379912 4.950085 1.082613 2.747028 2.136523
38 C 5.048077 5.757613 2.845840 1.424252 4.247786
39 C 2.542998 4.707357 2.534504 4.989944 1.520781
40 H 5.086772 6.018092 2.824000 2.090280 4.157084
41 H 6.022053 6.496339 3.910406 2.015668 5.307619
42 H 5.116344 6.043554 2.841000 2.090798 4.182611
43 H 2.718390 4.802030 3.332222 5.742254 2.141275
44 O 3.729701 5.833781 2.792847 5.074108 2.441929
45 C 3.261020 5.277909 3.513709 5.833975 2.561537
46 H 4.252730 6.365463 3.302542 5.515284 2.986320
47 O 3.190628 4.930288 4.164711 6.363065 3.032151
48 O 4.377300 6.386424 4.047824 6.236712 3.446268
36 37 38 39 40
36 H 0.000000
37 H 4.275105 0.000000
38 C 6.112816 2.557358 0.000000
39 C 2.743415 2.699498 5.202568 0.000000
40 H 6.103897 2.353050 1.096198 4.933537 0.000000
41 H 7.099817 3.640271 1.089912 6.292272 1.785805
42 H 6.140482 2.347864 1.096312 4.968519 1.785483
43 H 2.570070 3.602080 6.055526 1.101758 5.905255
44 O 4.096187 2.391502 4.903493 1.418038 4.586014
45 C 3.219423 3.646757 6.026790 1.575530 5.516016
46 H 4.563836 2.810477 5.242335 1.857153 4.724953
47 O 2.835200 4.548931 6.778708 2.427719 6.308697
48 O 4.460817 3.855345 6.156985 2.382233 5.478859
41 42 43 44 45
41 H 0.000000
42 H 1.785756 0.000000
43 H 7.139485 5.730922 0.000000
44 O 5.963389 4.468135 2.071192 0.000000
45 C 7.086077 5.992826 2.163038 2.422407 0.000000
46 H 6.276715 4.922888 2.620755 0.990140 2.131441
47 O 7.816691 6.857081 2.672631 3.570151 1.248442
48 O 7.174193 6.109058 3.089988 2.524216 1.268530
46 47 48
46 H 0.000000
47 O 3.376496 0.000000
48 O 1.759784 2.267585 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 2.09D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.776602 4.435464 0.097932
2 6 0 1.063581 3.180078 -0.440708
3 6 0 2.393204 2.776151 -0.591355
4 6 0 3.433660 3.637160 -0.228336
5 6 0 3.141918 4.897230 0.297073
6 6 0 1.813799 5.296857 0.463956
7 1 0 -0.257044 4.744615 0.220954
8 1 0 0.272043 2.498284 -0.732278
9 1 0 4.463318 3.318009 -0.359793
10 1 0 3.951825 5.564124 0.576857
11 1 0 1.588478 6.276459 0.874605
12 7 0 2.681792 1.508949 -1.198147
13 1 0 3.225922 1.546946 -2.050916
14 6 0 2.771389 0.362814 -0.439211
15 7 0 3.285520 -0.727721 -1.097387
16 1 0 3.695625 -0.607740 -2.013871
17 6 0 3.502386 -1.970018 -0.438222
18 6 0 2.515607 -3.007756 -0.368114
19 6 0 4.697116 -2.329513 0.129078
20 6 0 2.976872 -4.126764 0.261685
21 1 0 1.514154 -2.900707 -0.767024
22 16 0 4.630566 -3.936759 0.768072
23 1 0 5.600914 -1.741324 0.201393
24 1 0 2.456804 -5.053469 0.458736
25 8 0 2.373197 0.299680 0.731106
26 1 0 0.601911 0.485071 1.180229
27 8 0 -0.132721 0.624917 1.816474
28 6 0 -1.320417 0.144785 1.353573
29 6 0 -2.400854 0.056542 2.232368
30 6 0 -1.507905 -0.253533 0.012607
31 6 0 -3.641506 -0.419795 1.801756
32 1 0 -2.247709 0.364091 3.262937
33 6 0 -2.746674 -0.733679 -0.411987
34 8 0 -0.398193 -0.123515 -0.789597
35 6 0 -3.828458 -0.821785 0.476166
36 1 0 -4.472668 -0.467210 2.497677
37 1 0 -2.898818 -1.061434 -1.432516
38 6 0 -0.515326 -0.488714 -2.161239
39 6 0 -5.180312 -1.318149 -0.012596
40 1 0 -1.277939 0.111358 -2.671126
41 1 0 0.460398 -0.292332 -2.605427
42 1 0 -0.762022 -1.551017 -2.273275
43 1 0 -5.606968 -1.980589 0.757474
44 8 0 -5.086455 -2.009655 -1.247036
45 6 0 -6.202007 -0.133096 -0.197215
46 1 0 -5.660820 -1.425648 -1.803287
47 8 0 -6.521873 0.529995 0.811053
48 8 0 -6.604417 0.001877 -1.392630
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1729910 0.0859585
0.0639354
Leave Link 202 at Thu Oct 20 16:44:48 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2792.9522416997 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3899
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.19D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 288
GePol: Fraction of low-weight points (<1% of avg) = 7.39%
GePol: Cavity surface area = 491.257 Ang**2
GePol: Cavity volume = 542.453 Ang**3
Leave Link 301 at Thu Oct 20 16:44:49 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 517 517 520 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:44:50 2022, MaxMem= 27487764480 cpu:
12.3 elap: 1.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:44:51 2022, MaxMem= 27487764480 cpu:
2.8 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 1.000000 0.000217 -0.000000 -0.000670 Ang= 0.08 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84741558510
Leave Link 401 at Thu Oct 20 16:44:55 2022, MaxMem= 27487764480 cpu:
28.0 elap: 3.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45606603.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 83.
Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1955 1018.
Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239.
Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2611 1624.
E= -1732.79352074879
DIIS: error= 2.13D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79352074879 IErMin= 1 ErrMin= 2.13D-04
ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 3.14D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.903 Goal= None Shift= 0.000
RMSDP=1.95D-05 MaxDP=1.22D-03 OVMax= 1.98D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 1.95D-05 CP: 1.00D+00
E= -1732.79358529739 Delta-E= -0.000064548602 Rises=F Damp=F
DIIS: error= 3.40D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358529739 IErMin= 2 ErrMin= 3.40D-05
ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-07 BMatP= 3.14D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.714D-01 0.107D+01
Coeff: -0.714D-01 0.107D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=3.40D-06 MaxDP=1.89D-04 DE=-6.45D-05 OVMax= 3.76D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 2.93D-06 CP: 1.00D+00 1.09D+00
E= -1732.79358558191 Delta-E= -0.000000284526 Rises=F Damp=F
DIIS: error= 3.76D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358558191 IErMin= 2 ErrMin= 3.40D-05
ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-07 BMatP= 5.63D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.539D-01 0.664D+00 0.390D+00
Coeff: -0.539D-01 0.664D+00 0.390D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.84D-06 MaxDP=1.64D-04 DE=-2.85D-07 OVMax= 2.93D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.12D-06 CP: 1.00D+00 1.10D+00 5.06D-01
E= -1732.79358630373 Delta-E= -0.000000721816 Rises=F Damp=F
DIIS: error= 1.03D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358630373 IErMin= 4 ErrMin= 1.03D-05
ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 5.63D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-01 0.153D+00 0.189D+00 0.672D+00
Coeff: -0.133D-01 0.153D+00 0.189D+00 0.672D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.53D-07 MaxDP=3.70D-05 DE=-7.22D-07 OVMax= 7.82D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 3.64D-07 CP: 1.00D+00 1.10D+00 5.68D-01 8.49D-01
E= -1732.79358632994 Delta-E= -0.000000026210 Rises=F Damp=F
DIIS: error= 3.15D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358632994 IErMin= 5 ErrMin= 3.15D-06
ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 3.91D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.297D-02 0.284D-01 0.757D-01 0.396D+00 0.503D+00
Coeff: -0.297D-02 0.284D-01 0.757D-01 0.396D+00 0.503D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.81D-07 MaxDP=1.39D-05 DE=-2.62D-08 OVMax= 2.20D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.22D-07 CP: 1.00D+00 1.11D+00 5.80D-01 8.98D-01 6.79D-01
E= -1732.79358633560 Delta-E= -0.000000005663 Rises=F Damp=F
DIIS: error= 8.07D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358633560 IErMin= 6 ErrMin= 8.07D-07
ErrMax= 8.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 7.72D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.769D-03-0.139D-01 0.552D-02 0.877D-01 0.259D+00 0.661D+00
Coeff: 0.769D-03-0.139D-01 0.552D-02 0.877D-01 0.259D+00 0.661D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=6.13D-08 MaxDP=4.25D-06 DE=-5.66D-09 OVMax= 5.87D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 3.42D-08 CP: 1.00D+00 1.11D+00 5.84D-01 9.15D-01 7.12D-01
CP: 6.41D-01
E= -1732.79358633613 Delta-E= -0.000000000529 Rises=F Damp=F
DIIS: error= 3.14D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358633613 IErMin= 7 ErrMin= 3.14D-07
ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 6.48D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.625D-03-0.995D-02-0.152D-02 0.265D-01 0.120D+00 0.389D+00
Coeff-Com: 0.475D+00
Coeff: 0.625D-03-0.995D-02-0.152D-02 0.265D-01 0.120D+00 0.389D+00
Coeff: 0.475D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.93D-08 MaxDP=1.12D-06 DE=-5.29D-10 OVMax= 1.91D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.36D-08 CP: 1.00D+00 1.11D+00 5.85D-01 9.16D-01 7.16D-01
CP: 6.78D-01 6.36D-01
E= -1732.79358633621 Delta-E= -0.000000000080 Rises=F Damp=F
DIIS: error= 7.32D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358633621 IErMin= 8 ErrMin= 7.32D-08
ErrMax= 7.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-12 BMatP= 8.77D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.214D-03-0.318D-02-0.139D-02 0.270D-02 0.292D-01 0.117D+00
Coeff-Com: 0.235D+00 0.621D+00
Coeff: 0.214D-03-0.318D-02-0.139D-02 0.270D-02 0.292D-01 0.117D+00
Coeff: 0.235D+00 0.621D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.49D-09 MaxDP=4.33D-07 DE=-8.05D-11 OVMax= 5.07D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358634 A.U. after 8 cycles
NFock= 8 Conv=0.55D-08 -V/T= 2.0079
KE= 1.719271837127D+03 PE=-9.669535336764D+03 EE= 3.424517671601D+03
Leave Link 502 at Thu Oct 20 16:46:08 2022, MaxMem= 27487764480 cpu:
575.6 elap: 73.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 286
Leave Link 701 at Thu Oct 20 16:46:11 2022, MaxMem= 27487764480 cpu:
26.7 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:46:12 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:46:39 2022, MaxMem= 27487764480 cpu:
212.6 elap: 27.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28925770D+01 1.81200380D-01-2.53155249D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000006 -0.000001270 0.000003072
2 6 -0.001155004 0.001743911 0.001464686
3 6 0.001718871 -0.001745738 -0.003176863
4 6 0.000000015 0.000002852 0.000000358
5 6 0.000002753 0.000001339 0.000002361
6 6 -0.000000157 0.000001501 0.000002211
7 1 0.000000449 0.000000382 -0.000000160
8 1 0.000000979 -0.000002511 0.000005386
9 1 0.000000268 0.000002087 0.000000493
10 1 -0.000000176 0.000001683 0.000002065
11 1 -0.000000188 0.000001642 -0.000000527
12 7 -0.000611006 -0.001679101 0.003747839
13 1 -0.000004301 0.000002287 0.000001049
14 6 -0.000179874 0.002463466 -0.003367528
15 7 0.000685142 -0.000578557 0.002324357
16 1 -0.000004978 0.000011262 0.000005877
17 6 -0.001083765 -0.001462140 -0.001694511
18 6 0.000635586 0.001195748 0.000664923
19 6 0.000007986 0.000022852 0.000014602
20 6 0.000011811 0.000027658 0.000006784
21 1 0.000002342 -0.000000649 -0.000003410
22 16 -0.000013141 -0.000032380 -0.000016284
23 1 0.000002790 0.000003300 0.000001423
24 1 0.000001618 0.000003964 0.000004049
25 8 -0.000005502 0.000055616 0.000007834
26 1 -0.000016153 -0.000046051 0.000022391
27 8 0.000006729 0.000023543 -0.000010859
28 6 -0.000000552 -0.000010025 0.000008982
29 6 -0.000004847 0.000013329 -0.000008034
30 6 -0.000020755 0.000005693 0.000007097
31 6 -0.000000051 -0.000008685 -0.000006930
32 1 0.000001539 -0.000001884 -0.000000912
33 6 0.000009949 0.000010713 -0.000006150
34 8 0.000028992 -0.000003128 -0.000009554
35 6 -0.000004303 -0.000009781 -0.000008296
36 1 -0.000006138 -0.000003393 -0.000001028
37 1 -0.000002445 -0.000002527 0.000001229
38 6 -0.000018614 -0.000006316 0.000005443
39 6 0.000039317 0.000031710 0.000012151
40 1 0.000003759 -0.000002407 0.000000677
41 1 0.000000252 -0.000000951 0.000003491
42 1 0.000002271 0.000000226 -0.000001910
43 1 -0.000004584 -0.000003053 -0.000004101
44 8 -0.000000607 -0.000013515 -0.000025551
45 6 -0.000034005 -0.000041185 -0.000002390
46 1 -0.000007151 0.000005089 0.000018392
47 8 0.000017805 0.000025595 0.000011510
48 8 -0.000002922 -0.000002205 -0.000005741
-------------------------------------------------------------------
Cartesian Forces: Max 0.003747839 RMS 0.000707025
Leave Link 716 at Thu Oct 20 16:46:39 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:46:40 2022, MaxMem= 27487764480 cpu:
3.9 elap: 0.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.427047 1.456296 -0.488147
2 6 0 3.157210 1.011439 -0.859742
3 6 0 2.538123 -0.009062 -0.132380
4 6 0 3.199324 -0.601177 0.948290
5 6 0 4.474940 -0.162380 1.307761
6 6 0 5.089094 0.868541 0.592591
7 1 0 4.903378 2.254163 -1.049972
8 1 0 2.628220 1.454178 -1.696726
9 1 0 2.714032 -1.400887 1.499901
10 1 0 4.986439 -0.624827 2.146502
11 1 0 6.080483 1.210065 0.874600
12 7 0 1.258355 -0.500390 -0.554271
13 1 0 1.228119 -1.479727 -0.808616
14 6 0 0.092269 0.073579 -0.098327
15 7 0 -1.050766 -0.631902 -0.386609
16 1 0 -0.975254 -1.569260 -0.758390
17 6 0 -2.329124 -0.211087 0.075720
18 6 0 -3.186715 0.664416 -0.668260
19 6 0 -2.901008 -0.658553 1.238123
20 6 0 -4.384558 0.873829 -0.049466
21 1 0 -2.900756 1.111884 -1.612451
22 16 0 -4.491228 -0.007594 1.446853
23 1 0 -2.476371 -1.329803 1.971040
24 1 0 -5.215072 1.484038 -0.374999
25 8 0 0.064000 1.167033 0.481137
26 1 0 0.530659 2.734487 -0.354472
27 8 0 0.774128 3.685641 -0.364536
28 6 0 0.516272 4.276177 -1.564613
29 6 0 0.588775 5.666418 -1.661656
30 6 0 0.192963 3.535640 -2.721793
31 6 0 0.342661 6.316911 -2.873177
32 1 0 0.837017 6.228888 -0.766045
33 6 0 -0.057253 4.189305 -3.928239
34 8 0 0.154265 2.172321 -2.543554
35 6 0 0.015449 5.586879 -4.019354
36 1 0 0.417972 7.397839 -2.930541
37 1 0 -0.325808 3.635093 -4.818622
38 6 0 -0.148000 1.356441 -3.671156
39 6 0 -0.229666 6.280010 -5.350603
40 1 0 0.587062 1.493803 -4.472696
41 1 0 -0.108903 0.327902 -3.312732
42 1 0 -1.149203 1.570169 -4.063336
43 1 0 -0.830413 7.185016 -5.166312
44 8 0 -0.893213 5.440584 -6.281181
45 6 0 1.116699 6.765091 -6.009493
46 1 0 -0.204851 5.412262 -6.992325
47 8 0 1.796902 7.615833 -5.399403
48 8 0 1.350756 6.222778 -7.132120
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395875 0.000000
3 C 2.416998 1.397765 0.000000
4 C 2.793537 2.423073 1.398440 0.000000
5 C 2.418200 2.795055 2.418424 1.396051 0.000000
6 C 1.397053 2.421130 2.793425 2.420294 1.396943
7 H 1.085877 2.151663 3.399793 3.879409 3.403255
8 H 2.167128 1.084615 2.143914 3.398051 3.879507
9 H 3.879466 3.403475 2.152316 1.085965 2.161392
10 H 3.403728 3.880844 3.400988 2.151756 1.085806
11 H 2.156748 3.404838 3.879252 3.403983 2.156154
12 N 3.724729 2.446343 1.434295 2.456666 3.732002
13 H 4.353858 3.151177 2.082369 2.782843 4.093447
14 C 4.566636 3.294419 2.447487 3.347311 4.608749
15 N 5.863218 4.542190 3.651395 4.454904 5.798687
16 H 6.197732 4.873144 3.894858 4.612704 5.996074
17 C 6.981687 5.698203 4.875881 5.610462 6.914881
18 C 7.656950 6.356294 5.789172 6.707940 7.955452
19 C 7.820037 6.625097 5.646615 6.107483 7.392946
20 C 8.841724 7.586419 6.979246 7.790149 9.022555
21 H 7.421549 6.105376 5.747046 6.833956 8.034444
22 S 9.242447 8.053410 7.204565 7.729521 8.968583
23 H 7.840098 6.725472 5.595881 5.812953 7.079798
24 H 9.642823 8.399609 7.899382 8.769337 9.971896
25 O 4.478768 3.374925 2.807292 3.629746 4.680496
26 H 4.102862 3.181661 3.406802 4.466051 5.168386
27 O 4.281247 3.616029 4.100781 5.097244 5.594627
28 C 4.940108 4.257924 4.949995 6.107539 6.604724
29 C 5.816750 5.376687 6.192715 7.273894 7.608851
30 C 5.219225 4.315736 4.976921 6.294519 6.946077
31 C 6.782046 6.334322 7.235327 8.403813 8.748553
32 H 5.978559 5.710853 6.496715 7.427599 7.640907
33 C 6.277939 5.463267 6.226621 7.571958 8.178853
34 O 4.795212 3.633256 4.031745 5.399782 6.241129
35 C 6.999524 6.386585 7.265467 8.550239 9.017716
36 H 7.572312 7.251051 8.196764 9.314801 9.569698
37 H 6.788947 5.889627 6.591117 7.976829 8.660286
38 C 5.574278 4.352871 4.647880 6.031262 6.961897
39 C 8.282311 7.706919 8.628032 9.939052 10.390935
40 H 5.533852 4.460019 4.990349 6.371808 7.160463
41 H 5.461355 4.141483 4.151498 5.473926 6.526941
42 H 6.624916 5.396331 5.616294 6.981463 7.967522
43 H 9.074378 8.518259 9.404375 10.688870 11.137532
44 O 8.816970 8.087969 8.903958 10.272146 10.853678
45 C 8.344277 7.986747 9.080201 10.344562 10.621198
46 H 8.911143 8.263127 9.163706 10.526311 11.039407
47 O 8.305299 8.128775 9.296772 10.477559 10.614073
48 O 8.736434 8.352488 9.446800 10.736693 11.034598
6 7 8 9 10
6 C 0.000000
7 H 2.156954 0.000000
8 H 3.411721 2.496920 0.000000
9 H 3.407996 4.965328 4.286862 0.000000
10 H 2.157620 4.302665 4.965265 2.486804 0.000000
11 H 1.085827 2.485899 4.311545 4.305933 2.486261
12 N 4.226562 4.595593 2.646143 2.673858 4.605244
13 H 4.731266 5.244780 3.369989 2.746526 4.856804
14 C 5.106622 5.367248 3.300300 3.406175 5.429542
15 N 6.395940 6.649907 4.427537 4.280650 6.547102
16 H 6.674154 7.018682 4.796528 4.328864 6.698667
17 C 7.514167 7.723583 5.521769 5.373764 7.614248
18 C 8.373794 8.253642 5.957763 6.617040 8.739879
19 C 8.160297 8.638735 6.606764 5.669944 7.939654
20 C 9.495385 9.443098 7.226986 7.613465 9.740833
21 H 8.292113 7.907320 5.540203 6.893954 8.908072
22 S 9.658154 9.980396 7.918675 7.338927 9.523480
23 H 7.998068 8.742541 6.874585 5.212226 7.498087
24 H 10.367782 10.170138 7.953935 8.643421 10.718027
25 O 5.035185 5.190928 3.376502 3.828154 5.496782
26 H 5.015777 4.453662 2.800107 5.030620 6.115050
27 O 5.241286 4.423761 3.192462 5.754313 6.529089
28 C 6.097231 4.857994 3.527245 6.815457 7.600961
29 C 6.953713 5.534749 4.680121 8.028634 8.568622
30 C 6.486189 5.159959 3.363588 6.967624 7.999199
31 C 8.014045 6.374178 5.500363 9.182136 9.744207
32 H 6.975627 5.693360 5.183862 8.177479 8.524907
33 C 7.612508 6.052856 4.435351 8.270126 9.247550
34 O 5.990641 4.979113 2.711697 5.972416 7.291815
35 C 8.323138 6.619372 5.412984 9.304483 10.065476
36 H 8.767188 7.079041 6.460233 10.115251 10.536149
37 H 8.139791 6.591971 4.819638 8.632813 9.740628
38 C 6.770874 5.761331 3.408127 6.521803 8.008310
39 C 9.638193 7.813515 6.693802 10.704716 11.449503
40 H 6.805614 5.560915 3.445854 6.969587 8.225381
41 H 6.524034 5.826966 3.372213 5.841157 7.528177
42 H 7.815772 6.795731 4.459062 7.396038 9.001456
43 H 10.397278 8.610107 7.539408 11.433251 12.178122
44 O 10.195113 8.433226 7.022048 10.971016 11.932534
45 C 9.702409 7.699627 7.006458 11.208286 11.666449
46 H 10.305446 8.448619 7.192781 11.271947 12.120812
47 O 9.605649 7.570684 7.236498 11.390469 11.619910
48 O 10.115047 8.084773 7.342681 11.597007 12.091348
11 12 13 14 15
11 H 0.000000
12 N 5.312273 0.000000
13 H 5.797727 1.012278 0.000000
14 C 6.172268 1.377346 2.051201 0.000000
15 N 7.472497 2.318932 2.467836 1.373805 0.000000
16 H 7.757237 2.484583 2.205763 2.067416 1.011219
17 C 8.566176 3.653845 3.878849 2.444273 1.423036
18 C 9.410585 4.596565 4.909971 3.380185 2.514368
19 C 9.181016 4.531886 4.681149 3.358842 2.462490
20 C 10.511138 5.829731 6.133325 4.548051 3.673562
21 H 9.319749 4.584471 4.940669 3.511246 2.822400
22 S 10.656981 6.107786 6.321807 4.837625 3.948179
23 H 8.992934 4.584026 4.633811 3.584644 2.842169
24 H 11.367767 6.773134 7.105395 5.498528 4.671057
25 O 6.029489 2.297576 3.166067 1.237829 2.287325
26 H 5.885153 3.321730 4.295614 2.708916 3.719478
27 O 5.985093 4.218214 5.204262 3.685483 4.687419
28 C 6.805237 4.938327 5.848820 4.471197 5.285125
29 C 7.513358 6.301124 7.225222 5.828410 6.631944
30 C 7.280469 4.703482 5.466782 4.344948 4.936431
31 C 8.546831 7.258885 8.113817 6.836789 7.510703
32 H 7.441387 6.745780 7.718648 6.236050 7.125878
33 C 8.343557 5.925178 6.597133 5.624036 6.064178
34 O 6.908674 3.509935 4.183375 3.222995 3.737403
35 C 8.938229 7.113822 7.855975 6.765858 7.280583
36 H 9.210412 8.290653 9.163520 7.859536 8.550177
37 H 8.906969 6.147884 6.682531 5.927930 6.194800
38 C 7.712284 3.891096 4.258133 3.803757 3.944204
39 C 10.211537 8.437585 9.108694 8.136942 8.549267
40 H 7.671490 4.447639 4.762176 4.625684 4.888477
41 H 7.524657 3.188193 3.365376 3.230720 3.220330
42 H 8.762492 4.732556 5.054378 4.416145 4.286856
43 H 10.952313 9.203225 9.914881 8.781136 9.165060
44 O 10.850573 8.527715 9.074124 8.246429 8.464389
45 C 10.143382 9.086624 9.748773 8.987084 9.540977
46 H 10.911114 8.862785 9.369695 8.724507 8.993496
47 O 9.937105 9.467757 10.204316 9.375115 10.062925
48 O 10.564335 9.406254 9.966460 9.427124 9.912410
16 17 18 19 20
16 H 0.000000
17 C 2.091253 0.000000
18 C 3.144519 1.433693 0.000000
19 C 2.919586 1.370568 2.337985 0.000000
20 C 4.253776 2.327558 1.364400 2.491385 0.000000
21 H 3.409621 2.219671 1.083280 3.355625 2.168239
22 S 4.434408 2.568289 2.574307 1.730929 1.739901
23 H 3.124177 2.205775 3.383402 1.080769 3.546776
24 H 5.238862 3.377172 2.207264 3.542280 1.080777
25 O 3.178644 2.791168 3.484377 3.563294 4.489674
26 H 4.577462 4.127933 4.266442 5.081871 5.264450
27 O 5.552426 5.000848 4.990824 5.911612 5.883672
28 C 6.086360 5.560801 5.249798 6.624552 6.155467
29 C 7.457689 6.788054 6.345170 7.784122 7.092398
30 C 5.592824 5.312718 4.887039 6.545597 5.931296
31 C 8.270485 7.645207 7.019177 8.722458 7.742550
32 H 8.005966 7.225393 6.867556 8.088656 7.513653
33 C 6.637149 6.368402 5.731129 7.634132 6.690503
34 O 4.296749 4.325327 4.117360 5.625799 5.339239
35 C 7.926267 7.475498 6.761237 8.669037 7.571850
36 H 9.331034 8.630174 7.965593 9.659133 8.598116
37 H 6.632688 6.539187 5.851086 7.858193 6.844186
38 C 4.210496 4.610155 4.327825 5.978317 5.594459
39 C 9.124438 8.717055 7.886911 9.934336 8.636665
40 H 5.061546 5.665587 5.422454 7.029418 6.683287
41 H 3.297643 4.086747 4.071781 5.429478 5.406308
42 H 4.561682 4.657990 4.061820 6.011779 5.202265
43 H 9.802454 9.188438 8.264554 10.335653 8.868210
44 O 8.924453 8.626321 7.718601 9.887904 8.478149
45 C 10.070340 9.877782 9.179672 11.125664 10.024606
46 H 9.391332 9.278570 8.451470 10.576593 9.288197
47 O 10.657851 10.404891 9.774577 11.601404 10.596551
48 O 10.332018 10.338718 9.657407 11.640067 10.567359
21 22 23 24 25
21 H 0.000000
22 S 3.625213 0.000000
23 H 4.356989 2.466305 0.000000
24 H 2.650631 2.463343 4.574067 0.000000
25 O 3.629867 4.802339 3.861021 5.357430 0.000000
26 H 3.998745 5.998594 5.564952 5.880261 1.836552
27 O 4.656854 6.681698 6.416801 6.381040 2.750060
28 C 4.657373 7.245321 7.272123 6.485331 3.749189
29 C 5.737860 8.225793 8.458056 7.268592 5.011129
30 C 4.083667 7.202344 7.267776 6.242064 3.985686
31 C 6.261110 9.056959 9.480803 7.777272 6.152261
32 H 6.393050 8.495930 8.695056 7.700279 5.270236
33 C 4.787370 8.134231 8.432923 6.822543 5.347096
34 O 3.365210 6.500460 6.290205 5.831479 3.188653
35 C 5.858585 9.027053 9.483380 7.581094 6.308076
36 H 7.229423 9.904659 10.419908 8.557747 7.112510
37 H 4.824570 8.359191 8.681856 6.948218 5.859242
38 C 3.446120 6.849689 6.668703 6.046168 4.162014
39 C 6.915058 10.193149 10.796453 8.521283 7.761312
40 H 4.526780 7.942561 7.673272 7.103237 4.992077
41 H 3.361552 6.478501 6.022553 6.003323 3.889407
42 H 3.047097 6.634806 6.825314 5.490222 4.720871
43 H 7.334793 10.434039 11.231791 8.641937 8.301191
44 O 6.675696 10.116860 10.790908 8.319598 8.056577
45 C 8.211740 11.528886 11.921677 9.986410 8.635665
46 H 7.396229 10.907226 11.443652 9.182715 8.599237
47 O 8.871886 12.021999 12.353490 10.583541 8.897794
48 O 8.640795 12.105581 12.432052 10.546300 9.229192
26 27 28 29 30
26 H 0.000000
27 O 0.981872 0.000000
28 C 1.959964 1.362133 0.000000
29 C 3.210659 2.374943 1.395509 0.000000
30 C 2.521922 2.432470 1.411379 2.412628 0.000000
31 C 4.383261 3.661014 2.430447 1.396960 2.789408
32 H 3.531867 2.575514 2.133932 1.086331 3.390183
33 C 3.903069 3.693894 2.433764 2.781478 1.394776
34 O 2.291241 2.724424 2.348529 3.629775 1.375466
35 C 4.672574 4.189033 2.827458 2.427709 2.433672
36 H 5.328760 4.526770 3.408841 2.153384 3.874376
37 H 4.633925 4.588169 3.421792 3.863830 2.162338
38 C 3.655131 4.148400 3.661098 4.812155 2.401344
39 C 6.173342 5.709573 4.348045 3.828142 3.823719
40 H 4.301423 4.660056 4.025365 5.031169 2.718469
41 H 3.866781 4.554779 4.362986 5.631391 3.275655
42 H 4.234767 4.674991 4.042265 5.056471 2.732074
43 H 6.694291 6.154448 4.821529 4.074660 4.510091
44 O 6.669052 6.392694 5.058508 4.856676 4.180650
45 C 6.969109 6.439403 5.129538 4.515471 4.700172
46 H 7.195314 6.918613 5.592027 5.395412 4.681604
47 O 7.133179 6.468568 5.243943 4.385265 5.137139
48 O 7.666632 7.250500 5.956740 5.551228 5.292653
31 32 33 34 35
31 C 0.000000
32 H 2.166135 0.000000
33 C 2.408276 3.867698 0.000000
34 O 4.161944 4.481230 2.455671 0.000000
35 C 1.397761 3.416309 1.402427 3.722427 0.000000
36 H 1.085066 2.495414 3.393513 5.246460 2.151073
37 H 3.379904 4.950082 1.082614 2.747018 2.136528
38 C 5.048146 5.757661 2.845953 1.424257 4.247889
39 C 2.542943 4.707292 2.534540 4.989994 1.520768
40 H 5.087294 6.018535 2.824412 2.090283 4.157587
41 H 6.022072 6.496308 3.910493 2.015632 5.307694
42 H 5.116024 6.043249 2.840859 2.090778 4.182381
43 H 2.718120 4.801755 3.332399 5.742436 2.141270
44 O 3.729588 5.833682 2.793002 5.074309 2.441911
45 C 3.261361 5.278208 3.513467 5.833743 2.561560
46 H 4.252710 6.365448 3.302428 5.515228 2.986231
47 O 3.191212 4.930822 4.164530 6.362858 3.032287
48 O 4.377638 6.386773 4.047512 6.236404 3.446262
36 37 38 39 40
36 H 0.000000
37 H 4.275081 0.000000
38 C 6.112882 2.557449 0.000000
39 C 2.743297 2.699599 5.202763 0.000000
40 H 6.104463 2.353321 1.096198 4.934120 0.000000
41 H 7.099837 3.640366 1.089903 6.292463 1.785835
42 H 6.140114 2.347839 1.096309 4.968421 1.785504
43 H 2.569519 3.602426 6.055862 1.101770 5.905950
44 O 4.095955 2.391825 4.903855 1.418064 4.586819
45 C 3.220021 3.646353 6.026672 1.575481 5.516225
46 H 4.563827 2.810328 5.242430 1.857109 4.725460
47 O 2.836238 4.548571 6.778604 2.427712 6.308863
48 O 4.461403 3.854770 6.156767 2.382187 5.478957
41 42 43 44 45
41 H 0.000000
42 H 1.785738 0.000000
43 H 7.139773 5.731029 0.000000
44 O 5.963753 4.468163 2.071213 0.000000
45 C 7.086044 5.992417 2.162993 2.422371 0.000000
46 H 6.276888 4.922647 2.620746 0.990136 2.131338
47 O 7.816664 6.856724 2.672586 3.570149 1.248458
48 O 7.174112 6.108519 3.089952 2.524148 1.268534
46 47 48
46 H 0.000000
47 O 3.376410 0.000000
48 O 1.759657 2.267588 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.38D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.773148 4.436559 0.097064
2 6 0 1.060440 3.181213 -0.441486
3 6 0 2.390147 2.777412 -0.591721
4 6 0 3.430409 3.638468 -0.228303
5 6 0 3.138377 4.898480 0.297099
6 6 0 1.810166 5.298003 0.463490
7 1 0 -0.260563 4.745625 0.219741
8 1 0 0.269064 2.499342 -0.733315
9 1 0 4.460119 3.319369 -0.359426
10 1 0 3.948126 5.565418 0.577230
11 1 0 1.584611 6.277573 0.874083
12 7 0 2.678924 1.510245 -1.198431
13 1 0 3.220342 1.547813 -2.052927
14 6 0 2.768387 0.364103 -0.439857
15 7 0 3.278189 -0.727738 -1.099649
16 1 0 3.692569 -0.606458 -2.014058
17 6 0 3.501543 -1.967624 -0.437964
18 6 0 2.515936 -3.005610 -0.356470
19 6 0 4.701474 -2.325151 0.119527
20 6 0 2.983203 -4.122707 0.272294
21 1 0 1.510926 -2.899867 -0.746688
22 16 0 4.641474 -3.930975 0.762835
23 1 0 5.605688 -1.736482 0.182189
24 1 0 2.465251 -5.049054 0.476464
25 8 0 2.372653 0.301508 0.731337
26 1 0 0.601369 0.483274 1.181272
27 8 0 -0.133287 0.622499 1.817643
28 6 0 -1.320968 0.142586 1.354497
29 6 0 -2.401923 0.055679 2.232807
30 6 0 -1.507928 -0.257061 0.013856
31 6 0 -3.642555 -0.420488 1.802000
32 1 0 -2.249180 0.364148 3.263161
33 6 0 -2.746749 -0.736907 -0.410963
34 8 0 -0.397667 -0.128547 -0.787836
35 6 0 -3.829054 -0.823571 0.476678
36 1 0 -4.474088 -0.466926 2.497532
37 1 0 -2.898498 -1.065530 -1.431273
38 6 0 -0.513968 -0.495555 -2.159072
39 6 0 -5.180961 -1.319594 -0.012242
40 1 0 -1.275631 0.104471 -2.670432
41 1 0 0.462321 -0.300666 -2.602655
42 1 0 -0.761472 -1.557805 -2.269802
43 1 0 -5.608650 -1.980563 0.758537
44 8 0 -5.086769 -2.013062 -1.245586
45 6 0 -6.201652 -0.134136 -0.199375
46 1 0 -5.660260 -1.429378 -1.803072
47 8 0 -6.521861 0.530682 0.807665
48 8 0 -6.603099 -0.000686 -1.395288
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1730756 0.0859342
0.0639285
Leave Link 202 at Thu Oct 20 16:46:40 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.0153552759 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3907
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.11D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 299
GePol: Fraction of low-weight points (<1% of avg) = 7.65%
GePol: Cavity surface area = 491.222 Ang**2
GePol: Cavity volume = 542.518 Ang**3
Leave Link 301 at Thu Oct 20 16:46:40 2022, MaxMem= 27487764480 cpu:
0.9 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 523 516 516 520 523 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:46:41 2022, MaxMem= 27487764480 cpu:
6.5 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:46:41 2022, MaxMem= 27487764480 cpu:
1.6 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 1.000000 0.000158 -0.000053 -0.000366 Ang= 0.05 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Harris En= -1732.84740391131
Leave Link 401 at Thu Oct 20 16:46:45 2022, MaxMem= 27487764480 cpu:
32.2 elap: 4.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45793947.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 388.
Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 609 537.
Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 388.
Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3274 1486.
E= -1732.79344254210
DIIS: error= 3.64D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79344254210 IErMin= 1 ErrMin= 3.64D-04
ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-05 BMatP= 6.64D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.903 Goal= None Shift= 0.000
RMSDP=2.92D-05 MaxDP=2.04D-03 OVMax= 3.11D-03

Cycle 2 Pass 1 IDiag 1:

RMSU= 2.92D-05 CP: 1.00D+00
E= -1732.79358430217 Delta-E= -0.000141760076 Rises=F Damp=F
DIIS: error= 5.48D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358430217 IErMin= 2 ErrMin= 5.48D-05
ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-07 BMatP= 6.64D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.828D-01 0.108D+01
Coeff: -0.828D-01 0.108D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.38D-06 MaxDP=2.70D-04 DE=-1.42D-04 OVMax= 4.84D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 3.42D-06 CP: 1.00D+00 1.09D+00
E= -1732.79358581687 Delta-E= -0.000001514701 Rises=F Damp=F
DIIS: error= 3.16D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358581687 IErMin= 3 ErrMin= 3.16D-05
ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 9.15D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.483D-01 0.582D+00 0.466D+00
Coeff: -0.483D-01 0.582D+00 0.466D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.98D-06 MaxDP=1.79D-04 DE=-1.51D-06 OVMax= 3.76D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.50D-06 CP: 1.00D+00 1.10D+00 6.35D-01
E= -1732.79358637904 Delta-E= -0.000000562161 Rises=F Damp=F
DIIS: error= 1.16D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358637904 IErMin= 4 ErrMin= 1.16D-05
ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-08 BMatP= 6.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.968D-02 0.109D+00 0.276D+00 0.624D+00
Coeff: -0.968D-02 0.109D+00 0.276D+00 0.624D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=6.42D-07 MaxDP=4.75D-05 DE=-5.62D-07 OVMax= 8.77D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 4.58D-07 CP: 1.00D+00 1.11D+00 7.25D-01 7.97D-01
E= -1732.79358645998 Delta-E= -0.000000080949 Rises=F Damp=F
DIIS: error= 3.56D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358645998 IErMin= 5 ErrMin= 3.56D-06
ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 9.38D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.106D-02 0.548D-02 0.102D+00 0.316D+00 0.577D+00
Coeff: -0.106D-02 0.548D-02 0.102D+00 0.316D+00 0.577D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.16D-07 MaxDP=1.67D-05 DE=-8.09D-08 OVMax= 3.21D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.60D-07 CP: 1.00D+00 1.11D+00 7.45D-01 8.25D-01 7.39D-01
E= -1732.79358646478 Delta-E= -0.000000004793 Rises=F Damp=F
DIIS: error= 1.90D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358646478 IErMin= 6 ErrMin= 1.90D-06
ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 7.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.106D-02-0.176D-01 0.163D-01 0.928D-01 0.380D+00 0.527D+00
Coeff: 0.106D-02-0.176D-01 0.163D-01 0.928D-01 0.380D+00 0.527D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=9.38D-08 MaxDP=7.11D-06 DE=-4.79D-09 OVMax= 1.37D-05

Cycle 7 Pass 1 IDiag 1:

RMSU= 4.23D-08 CP: 1.00D+00 1.11D+00 7.49D-01 8.40D-01 7.61D-01
CP: 5.09D-01
E= -1732.79358646656 Delta-E= -0.000000001777 Rises=F Damp=F
DIIS: error= 3.84D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358646656 IErMin= 7 ErrMin= 3.84D-07
ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.11D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.634D-03-0.994D-02 0.259D-02 0.311D-01 0.172D+00 0.290D+00
Coeff-Com: 0.514D+00
Coeff: 0.634D-03-0.994D-02 0.259D-02 0.311D-01 0.172D+00 0.290D+00
Coeff: 0.514D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.03D-08 MaxDP=1.50D-06 DE=-1.78D-09 OVMax= 3.07D-06

Cycle 8 Pass 1 IDiag 1:

RMSU= 1.68D-08 CP: 1.00D+00 1.11D+00 7.50D-01 8.41D-01 7.65D-01
CP: 5.44D-01 7.79D-01
E= -1732.79358646664 Delta-E= -0.000000000088 Rises=F Damp=F
DIIS: error= 9.70D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1732.79358646664 IErMin= 8 ErrMin= 9.70D-08
ErrMax= 9.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 1.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.165D-03-0.243D-02-0.920D-03 0.272D-02 0.349D-01 0.757D-01
Coeff-Com: 0.258D+00 0.631D+00
Coeff: 0.165D-03-0.243D-02-0.920D-03 0.272D-02 0.349D-01 0.757D-01
Coeff: 0.258D+00 0.631D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=6.71D-09 MaxDP=5.29D-07 DE=-8.78D-11 OVMax= 7.61D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358647 A.U. after 8 cycles
NFock= 8 Conv=0.67D-08 -V/T= 2.0079
KE= 1.719272065685D+03 PE=-9.669659291555D+03 EE= 3.424578284127D+03
Leave Link 502 at Thu Oct 20 16:48:03 2022, MaxMem= 27487764480 cpu:
599.1 elap: 77.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 289
Leave Link 701 at Thu Oct 20 16:48:07 2022, MaxMem= 27487764480 cpu:
32.7 elap: 4.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:48:07 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:48:34 2022, MaxMem= 27487764480 cpu:
211.2 elap: 27.0
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28921841D+01 1.89659055D-01-2.52646425D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000912 -0.000000716 0.000002695
2 6 -0.001156076 0.001745557 0.001462727
3 6 0.001723182 -0.001753810 -0.003170251
4 6 -0.000003806 0.000002139 0.000003302
5 6 0.000000968 0.000000882 0.000001206
6 6 -0.000001074 0.000002334 0.000000082
7 1 0.000000040 0.000000060 0.000000069
8 1 -0.000000862 -0.000000877 0.000001194
9 1 0.000000979 0.000001022 0.000000173
10 1 -0.000000206 0.000001659 0.000001541
11 1 -0.000000366 0.000001368 0.000001233
12 7 -0.000601116 -0.001660151 0.003748992
13 1 -0.000005390 0.000007728 -0.000003624
14 6 -0.000149078 0.002517624 -0.003411853
15 7 0.000679490 -0.000632550 0.002432058
16 1 -0.000001586 0.000003655 -0.000000988
17 6 -0.001143438 -0.001492009 -0.001771918
18 6 0.000666606 0.001241131 0.000702692
19 6 0.000002370 0.000006113 0.000004939
20 6 0.000002007 0.000006758 -0.000000605
21 1 0.000001867 0.000000613 -0.000002034
22 16 -0.000002439 -0.000003031 -0.000004633
23 1 0.000000917 0.000000048 -0.000001468
24 1 -0.000000869 -0.000000371 0.000001319
25 8 -0.000006118 0.000038020 0.000005050
26 1 -0.000017112 -0.000027068 0.000015338
27 8 0.000011634 0.000014216 -0.000013941
28 6 -0.000005203 -0.000000658 0.000009202
29 6 -0.000001042 0.000006313 0.000004577
30 6 -0.000014377 -0.000002670 -0.000002726
31 6 0.000002328 -0.000013777 -0.000017797
32 1 0.000000987 -0.000001913 -0.000001205
33 6 0.000012565 -0.000000456 -0.000004201
34 8 0.000025029 -0.000000619 0.000000864
35 6 -0.000002960 0.000007594 0.000001415
36 1 -0.000003345 0.000003070 0.000000500
37 1 -0.000005217 -0.000003229 0.000001535
38 6 -0.000013276 -0.000002436 0.000001745
39 6 0.000003375 0.000020032 0.000011330
40 1 0.000003356 0.000000444 0.000000218
41 1 -0.000003216 -0.000002301 0.000001802
42 1 0.000003462 -0.000001574 -0.000002392
43 1 -0.000000027 -0.000007309 -0.000001643
44 8 0.000006518 -0.000008111 -0.000013627
45 6 -0.000008298 -0.000021683 -0.000003694
46 1 -0.000008612 0.000002747 0.000006368
47 8 0.000004642 0.000010504 0.000010980
48 8 0.000001877 -0.000004313 -0.000006546
-------------------------------------------------------------------
Cartesian Forces: Max 0.003748992 RMS 0.000715545
Leave Link 716 at Thu Oct 20 16:48:34 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:48:35 2022, MaxMem= 27487764480 cpu:
2.7 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.427907 1.455464 -0.487097
2 6 0 3.158077 1.010933 -0.859105
3 6 0 2.538507 -0.009432 -0.131966
4 6 0 3.199218 -0.601737 0.948898
5 6 0 4.474827 -0.163264 1.308791
6 6 0 5.089464 0.867521 0.593839
7 1 0 4.904618 2.253218 -1.048758
8 1 0 2.629460 1.453832 -1.696236
9 1 0 2.713552 -1.401342 1.500333
10 1 0 4.985939 -0.625855 2.147688
11 1 0 6.080848 1.208795 0.876167
12 7 0 1.258728 -0.500400 -0.554257
13 1 0 1.228270 -1.479681 -0.808777
14 6 0 0.092695 0.073884 -0.098616
15 7 0 -1.050475 -0.631144 -0.387423
16 1 0 -0.975069 -1.568476 -0.759283
17 6 0 -2.328764 -0.210172 0.074965
18 6 0 -3.185978 0.665969 -0.668694
19 6 0 -2.900933 -0.658028 1.237075
20 6 0 -4.383860 0.875410 -0.049985
21 1 0 -2.899732 1.113840 -1.612608
22 16 0 -4.491027 -0.006777 1.445852
23 1 0 -2.476601 -1.329787 1.969703
24 1 0 -5.214149 1.486028 -0.375325
25 8 0 0.064573 1.167259 0.481025
26 1 0 0.531541 2.734385 -0.354556
27 8 0 0.775138 3.685519 -0.364857
28 6 0 0.516707 4.275993 -1.564838
29 6 0 0.588657 5.666268 -1.661850
30 6 0 0.193355 3.535388 -2.721967
31 6 0 0.341954 6.316709 -2.873276
32 1 0 0.836943 6.228793 -0.766288
33 6 0 -0.057439 4.189008 -3.928321
34 8 0 0.155298 2.172042 -2.543817
35 6 0 0.014690 5.586612 -4.019390
36 1 0 0.416803 7.397669 -2.930619
37 1 0 -0.326037 3.634719 -4.818644
38 6 0 -0.147662 1.356155 -3.671226
39 6 0 -0.231051 6.279752 -5.350514
40 1 0 0.586875 1.493562 -4.473243
41 1 0 -0.108278 0.327618 -3.312830
42 1 0 -1.149127 1.569836 -4.062762
43 1 0 -0.832233 7.184431 -5.166032
44 8 0 -0.894372 5.440062 -6.281025
45 6 0 1.114897 6.765546 -6.009657
46 1 0 -0.206101 5.412136 -6.992264
47 8 0 1.794742 7.616684 -5.399703
48 8 0 1.349055 6.223356 -7.132321
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395875 0.000000
3 C 2.416996 1.397764 0.000000
4 C 2.793534 2.423071 1.398439 0.000000
5 C 2.418200 2.795057 2.418426 1.396052 0.000000
6 C 1.397053 2.421130 2.793425 2.420292 1.396943
7 H 1.085877 2.151662 3.399791 3.879406 3.403254
8 H 2.167125 1.084612 2.143911 3.398047 3.879506
9 H 3.879462 3.403472 2.152314 1.085965 2.161392
10 H 3.403730 3.880845 3.400989 2.151755 1.085806
11 H 2.156744 3.404836 3.879252 3.403984 2.156157
12 N 3.724729 2.446341 1.434298 2.456673 3.732010
13 H 4.353875 3.151165 2.082408 2.782956 4.093553
14 C 4.566590 3.294385 2.447457 3.347272 4.608700
15 N 5.863151 4.542115 3.651380 4.454942 5.798709
16 H 6.197616 4.873008 3.894786 4.612715 5.996075
17 C 6.981608 5.698158 4.875801 5.610317 6.914722
18 C 7.656861 6.356279 5.789125 6.707787 7.955250
19 C 7.819943 6.625029 5.646455 6.107213 7.392684
20 C 8.841650 7.586426 6.979171 7.789917 9.022276
21 H 7.421440 6.105359 5.747041 6.833864 8.034282
22 S 9.242392 8.053406 7.204433 7.729217 8.968267
23 H 7.840007 6.725379 5.595682 5.812660 7.079543
24 H 9.642752 8.399639 7.899323 8.769098 9.971593
25 O 4.478728 3.374930 2.807259 3.629634 4.680366
26 H 4.103032 3.181752 3.406756 4.466004 5.168422
27 O 4.281449 3.616088 4.100777 5.097321 5.594812
28 C 4.941093 4.258581 4.950319 6.107944 6.605411
29 C 5.818141 5.377589 6.193224 7.274539 7.609893
30 C 5.220360 4.316562 4.977307 6.294940 6.946801
31 C 6.783846 6.335511 7.235999 8.404634 8.749878
32 H 5.979770 5.711598 6.497164 7.428213 7.641894
33 C 6.279540 5.464411 6.227210 7.572603 8.179917
34 O 4.795704 3.633609 4.031816 5.399848 6.241361
35 C 7.001426 6.387889 7.266184 8.551068 9.019058
36 H 7.574270 7.252321 8.197514 9.315739 9.571200
37 H 6.790541 5.890777 6.591692 7.977439 8.661318
38 C 5.575336 4.353747 4.648300 6.031624 6.962514
39 C 8.284472 7.708398 8.628877 9.940031 10.392501
40 H 5.535733 4.461615 4.991447 6.372930 7.161925
41 H 5.462031 4.142072 4.151743 5.474081 6.527266
42 H 6.625841 5.397017 5.616394 6.981445 7.967815
43 H 9.076485 8.519640 9.405072 10.689686 11.138978
44 O 8.818916 8.089298 8.904637 10.272906 10.854992
45 C 8.346957 7.988639 9.081533 10.346146 10.623428
46 H 8.913276 8.264618 9.164603 10.527341 11.041000
47 O 8.308303 8.130907 9.298380 10.479491 10.616701
48 O 8.739058 8.354349 9.448143 10.738300 11.036835
6 7 8 9 10
6 C 0.000000
7 H 2.156954 0.000000
8 H 3.411719 2.496917 0.000000
9 H 3.407994 4.965324 4.286857 0.000000
10 H 2.157622 4.302667 4.965263 2.486803 0.000000
11 H 1.085827 2.485894 4.311540 4.305936 2.486269
12 N 4.226567 4.595591 2.646138 2.673863 4.605252
13 H 4.731332 5.244775 3.369928 2.746669 4.856931
14 C 5.106569 5.367203 3.300276 3.406145 5.429489
15 N 6.395915 6.649816 4.427419 4.280739 6.547145
16 H 6.674098 7.018537 4.796338 4.328940 6.698704
17 C 7.514037 7.723526 5.521779 5.373594 7.614056
18 C 8.373622 8.253578 5.957843 6.616865 8.739625
19 C 8.160116 8.638693 6.606778 5.669591 7.939333
20 C 9.495180 9.443079 7.227128 7.613170 9.740467
21 H 8.291944 7.907211 5.540266 6.893874 8.907871
22 S 9.657957 9.980421 7.918802 7.338511 9.523062
23 H 7.997906 8.742507 6.874555 5.211825 7.497780
24 H 10.367559 10.170130 7.954121 8.643116 10.717623
25 O 5.035087 5.190913 3.376571 3.828027 5.496623
26 H 5.015904 4.453901 2.800211 5.030509 6.115071
27 O 5.241528 4.424004 3.192414 5.754350 6.529294
28 C 6.098170 4.859190 3.527830 6.815683 7.601644
29 C 6.955097 5.536453 4.680884 8.029053 8.569684
30 C 6.487216 5.161355 3.364463 6.967820 7.999897
31 C 8.015821 6.376420 5.501426 9.182660 9.745557
32 H 6.976899 5.694819 5.184417 8.177909 8.525939
33 C 7.613989 6.054847 4.436532 8.270471 9.248592
34 O 5.991049 4.979743 2.712140 5.972344 7.292020
35 C 8.324965 6.621750 5.414235 9.304983 10.066823
36 H 8.769174 7.081473 6.461328 10.115878 10.537702
37 H 8.141254 6.593962 4.820857 8.633104 9.741630
38 C 6.771782 5.762603 3.409183 6.521913 8.008869
39 C 9.640304 7.816212 6.695205 10.705325 11.451088
40 H 6.807390 5.563011 3.447536 6.970426 8.226811
41 H 6.524575 5.827786 3.372972 5.841110 7.528441
42 H 7.816470 6.796990 4.460003 7.395689 9.001654
43 H 10.399326 8.612797 7.540728 11.433657 12.179581
44 O 10.196969 8.435691 7.023369 10.971392 11.933843
45 C 9.705156 7.702832 7.008125 11.209537 11.668764
46 H 10.307545 8.451241 7.194198 11.272624 12.122431
47 O 9.608795 7.574220 7.238313 11.392080 11.622663
48 O 10.117765 8.087877 7.344305 11.598301 12.093683
11 12 13 14 15
11 H 0.000000
12 N 5.312278 0.000000
13 H 5.797797 1.012274 0.000000
14 C 6.172212 1.377333 2.051201 0.000000
15 N 7.472470 2.318911 2.467840 1.373795 0.000000
16 H 7.757184 2.484486 2.205683 2.067354 1.011216
17 C 8.566035 3.653800 3.878807 2.444234 1.423040
18 C 9.410383 4.596621 4.910094 3.380126 2.514356
19 C 9.180832 4.531722 4.680913 3.358806 2.462501
20 C 10.510900 5.829747 6.133370 4.548006 3.673558
21 H 9.319540 4.584612 4.940941 3.511168 2.822374
22 S 10.656767 6.107683 6.321642 4.837602 3.948181
23 H 8.992783 4.583769 4.633410 3.584623 2.842179
24 H 11.367500 6.773187 7.105496 5.498483 4.671054
25 O 6.029380 2.297586 3.166081 1.237837 2.287310
26 H 5.885312 3.321523 4.295358 2.708570 3.718957
27 O 5.985387 4.218015 5.204007 3.685176 4.686892
28 C 6.806311 4.938198 5.848567 4.470717 5.284161
29 C 7.514969 6.301076 7.225055 5.827901 6.630861
30 C 7.281633 4.703358 5.466467 4.344435 4.935301
31 C 8.548919 7.258878 8.113656 6.836207 7.509393
32 H 7.442888 6.745733 7.718518 6.235591 7.124930
33 C 8.345258 5.925129 6.596866 5.623471 6.062833
34 O 6.909145 3.509681 4.182908 3.222607 3.736546
35 C 8.940360 7.113825 7.855782 6.765259 7.279166
36 H 9.212773 8.290684 9.163408 7.858951 8.548836
37 H 8.908656 6.147820 6.682215 5.927356 6.193393
38 C 7.713289 3.891045 4.257789 3.803358 3.943068
39 C 10.214021 8.437653 9.108556 8.136340 8.547760
40 H 7.673397 4.448115 4.762339 4.625696 4.887659
41 H 7.525254 3.188111 3.364963 3.230472 3.219467
42 H 8.763327 4.732151 5.053710 4.415252 4.285109
43 H 10.954774 9.203109 9.914544 8.780323 9.163293
44 O 10.852774 8.527649 9.073805 8.245747 8.462768
45 C 10.146562 9.087137 9.749142 8.986860 9.539883
46 H 10.913569 8.862942 9.369635 8.724024 8.992114
47 O 9.940738 9.468512 10.204967 9.375090 10.062051
48 O 10.567476 9.406805 9.966874 9.426953 9.911385
16 17 18 19 20
16 H 0.000000
17 C 2.091280 0.000000
18 C 3.144689 1.433690 0.000000
19 C 2.919472 1.370567 2.337985 0.000000
20 C 4.253886 2.327557 1.364400 2.491391 0.000000
21 H 3.409884 2.219665 1.083282 3.355624 2.168243
22 S 4.434353 2.568284 2.574305 1.730929 1.739905
23 H 3.123930 2.205771 3.383400 1.080769 3.546784
24 H 5.239010 3.377174 2.207270 3.542284 1.080777
25 O 3.178595 2.791103 3.484139 3.563357 4.489511
26 H 4.576930 4.127498 4.265791 5.081696 5.264002
27 O 5.551871 5.000406 4.990034 5.911522 5.883122
28 C 6.085403 5.559795 5.248354 6.623861 6.154209
29 C 7.456634 6.786782 6.343282 7.783170 7.090582
30 C 5.591670 5.311603 4.885631 6.544721 5.930082
31 C 8.269200 7.643627 7.016933 8.721139 7.740286
32 H 8.005052 7.224242 6.865744 8.087861 7.511897
33 C 6.635773 6.366946 5.729288 7.632859 6.688748
34 O 4.295785 4.324757 4.116852 5.625388 5.338952
35 C 7.924848 7.473836 6.759007 8.667573 7.569600
36 H 9.329726 8.628495 7.963173 9.657707 8.595597
37 H 6.631207 6.537699 5.849345 7.856813 6.842502
38 C 4.209214 4.609179 4.326999 5.977362 5.593735
39 C 9.122919 8.715235 7.884516 9.932643 8.634138
40 H 5.060558 5.664791 5.421616 7.028647 6.682479
41 H 3.296529 4.086188 4.071631 5.428818 5.406185
42 H 4.559854 4.656260 4.060226 6.010031 5.200779
43 H 9.800675 9.186283 8.261750 10.333608 8.865198
44 O 8.922766 8.624455 7.716326 9.886092 8.475755
45 C 10.069276 9.876339 9.177595 11.124364 10.022361
46 H 9.389904 9.276948 8.449456 10.575019 9.286053
47 O 10.657041 10.403603 9.772536 11.600304 10.594309
48 O 10.331012 10.337388 9.655545 11.638842 10.565336
21 22 23 24 25
21 H 0.000000
22 S 3.625215 0.000000
23 H 4.356984 2.466311 0.000000
24 H 2.650645 2.463343 4.574073 0.000000
25 O 3.629498 4.802368 3.861213 5.357225 0.000000
26 H 3.997811 5.998469 5.564943 5.879778 1.836338
27 O 4.655651 6.681633 6.416953 6.380395 2.749919
28 C 4.655485 7.244568 7.271701 6.483946 3.748894
29 C 5.735493 8.224624 8.457469 7.266507 5.010755
30 C 4.081882 7.201464 7.267074 6.240810 3.985446
31 C 6.258407 9.055333 9.479853 7.774672 6.151838
32 H 6.390755 8.494891 8.694675 7.698208 5.269865
33 C 4.785166 8.132838 8.431853 6.820671 5.346792
34 O 3.364543 6.500235 6.289799 5.831289 3.188650
35 C 5.855950 9.025318 9.482213 7.578573 6.307687
36 H 7.226553 9.902834 10.418899 8.554803 7.112060
37 H 4.822593 8.357724 8.680606 6.946481 5.858961
38 C 3.445361 6.848860 6.667707 6.045587 4.161959
39 C 6.912340 10.191096 10.795053 8.518425 7.760916
40 H 4.525908 7.941775 7.672532 7.102455 4.992398
41 H 3.361713 6.478069 6.021720 6.003397 3.889500
42 H 3.045620 6.633162 6.823535 5.488954 4.720289
43 H 7.331674 10.431551 11.230074 8.638510 8.300595
44 O 6.673214 10.114772 10.789292 8.316980 8.056161
45 C 8.209328 11.527158 11.920716 9.983779 8.635563
46 H 7.394031 10.905366 11.442270 9.180346 8.598970
47 O 8.869451 12.020386 12.352808 10.580826 8.897838
48 O 8.638667 12.103973 12.431108 10.543952 9.229141
26 27 28 29 30
26 H 0.000000
27 O 0.981887 0.000000
28 C 1.959989 1.362130 0.000000
29 C 3.210642 2.374938 1.395512 0.000000
30 C 2.522026 2.432484 1.411382 2.412625 0.000000
31 C 4.383257 3.661007 2.430447 1.396957 2.789395
32 H 3.531811 2.575502 2.133931 1.086330 3.390180
33 C 3.903156 3.693909 2.433776 2.781479 1.394779
34 O 2.291431 2.724460 2.348537 3.629777 1.375462
35 C 4.672617 4.189039 2.827467 2.427710 2.433670
36 H 5.328742 4.526765 3.408842 2.153383 3.874362
37 H 4.634019 4.588179 3.421798 3.863833 2.162334
38 C 3.655288 4.148442 3.661107 4.812154 2.401341
39 C 6.173393 5.709574 4.348050 3.828123 3.823730
40 H 4.301893 4.660359 4.025626 5.031441 2.718617
41 H 3.866947 4.554829 4.362997 5.631397 3.275651
42 H 4.234574 4.674763 4.042018 5.056187 2.731920
43 H 6.694259 6.154454 4.821540 4.074683 4.510077
44 O 6.669104 6.392709 5.058520 4.856677 4.180649
45 C 6.969271 6.439392 5.129535 4.515392 4.700220
46 H 7.195390 6.918566 5.591979 5.395325 4.681579
47 O 7.133445 6.468641 5.244024 4.385237 5.137284
48 O 7.666769 7.250418 5.956668 5.551090 5.292640
31 32 33 34 35
31 C 0.000000
32 H 2.166135 0.000000
33 C 2.408266 3.867699 0.000000
34 O 4.161928 4.481236 2.455659 0.000000
35 C 1.397756 3.416309 1.402424 3.722415 0.000000
36 H 1.085065 2.495419 3.393497 5.246444 2.151057
37 H 3.379902 4.950084 1.082615 2.746988 2.136536
38 C 5.048123 5.757665 2.845926 1.424256 4.247863
39 C 2.542914 4.707264 2.534558 4.989999 1.520763
40 H 5.087497 6.018842 2.824448 2.090282 4.157696
41 H 6.022053 6.496321 3.910466 2.015627 5.307670
42 H 5.115761 6.042938 2.840761 2.090782 4.182206
43 H 2.718159 4.801785 3.332385 5.742409 2.141283
44 O 3.729580 5.833684 2.792992 5.074296 2.441897
45 C 3.261255 5.278095 3.513528 5.833794 2.561543
46 H 4.252608 6.365347 3.302406 5.515205 2.986163
47 O 3.191138 4.930735 4.164673 6.363017 3.032332
48 O 4.377491 6.386600 4.047519 6.236390 3.446202
36 37 38 39 40
36 H 0.000000
37 H 4.275072 0.000000
38 C 6.112856 2.557389 0.000000
39 C 2.743237 2.699649 5.202765 0.000000
40 H 6.104678 2.353139 1.096201 4.934188 0.000000
41 H 7.099818 3.640304 1.089902 6.292465 1.785839
42 H 6.139832 2.347888 1.096308 4.968348 1.785501
43 H 2.569559 3.602411 6.055731 1.101771 5.905913
44 O 4.095928 2.391824 4.903766 1.418070 4.586614
45 C 3.219843 3.646488 6.026925 1.575450 5.516628
46 H 4.563695 2.810376 5.242489 1.857073 4.725409
47 O 2.836029 4.548777 6.778996 2.427683 6.309508
48 O 4.461211 3.854876 6.157027 2.382174 5.479285
41 42 43 44 45
41 H 0.000000
42 H 1.785740 0.000000
43 H 7.139632 5.730733 0.000000
44 O 5.963657 4.468136 2.071206 0.000000
45 C 7.086321 5.992630 2.162980 2.422336 0.000000
46 H 6.276951 4.922860 2.620724 0.990130 2.131260
47 O 7.817096 6.856978 2.672535 3.570119 1.248467
48 O 7.174402 6.108875 3.089980 2.524128 1.268532
46 47 48
46 H 0.000000
47 O 3.376338 0.000000
48 O 1.759604 2.267590 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 7.91D-04
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.776912 4.437255 0.097188
2 6 0 1.062989 3.181657 -0.441420
3 6 0 2.392305 2.776590 -0.591700
4 6 0 3.433397 3.636633 -0.228265
5 6 0 3.142585 4.896901 0.297202
6 6 0 1.814760 5.297688 0.463634
7 1 0 -0.256501 4.747309 0.219888
8 1 0 0.270956 2.500554 -0.733252
9 1 0 4.462798 3.316554 -0.359426
10 1 0 3.952981 5.563046 0.577352
11 1 0 1.590145 6.277455 0.874274
12 7 0 2.679850 1.509151 -1.198435
13 1 0 3.221171 1.546154 -2.053012
14 6 0 2.768230 0.362948 -0.439849
15 7 0 3.276768 -0.729439 -1.099693
16 1 0 3.691165 -0.608523 -2.014139
17 6 0 3.499340 -1.969380 -0.437839
18 6 0 2.512846 -3.006465 -0.355674
19 6 0 4.699204 -2.327850 0.119188
20 6 0 2.979414 -4.123867 0.273066
21 1 0 1.507742 -2.899887 -0.745428
22 16 0 4.638103 -3.933530 0.762752
23 1 0 5.603971 -1.739972 0.181295
24 1 0 2.460740 -5.049717 0.477662
25 8 0 2.372607 0.300769 0.731413
26 1 0 0.601628 0.483874 1.181126
27 8 0 -0.133120 0.623615 1.817303
28 6 0 -1.320860 0.143811 1.354204
29 6 0 -2.401778 0.056978 2.232572
30 6 0 -1.507949 -0.255780 0.013560
31 6 0 -3.642472 -0.419065 1.801819
32 1 0 -2.248946 0.365408 3.262924
33 6 0 -2.746844 -0.735491 -0.411204
34 8 0 -0.397762 -0.127277 -0.788231
35 6 0 -3.829094 -0.822099 0.476505
36 1 0 -4.473965 -0.465484 2.497399
37 1 0 -2.898670 -1.064072 -1.431517
38 6 0 -0.514010 -0.494897 -2.159306
39 6 0 -5.181093 -1.317975 -0.012297
40 1 0 -1.275600 0.104959 -2.670980
41 1 0 0.462321 -0.300281 -2.602916
42 1 0 -0.761596 -1.557175 -2.269577
43 1 0 -5.608716 -1.979062 0.758418
44 8 0 -5.087087 -2.011254 -1.245768
45 6 0 -6.201734 -0.132469 -0.199136
46 1 0 -5.660583 -1.427402 -1.803061
47 8 0 -6.521892 0.532131 0.808075
48 8 0 -6.603233 0.001269 -1.394998
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1730501 0.0859465
0.0639314
Leave Link 202 at Thu Oct 20 16:48:35 2022, MaxMem= 27487764480 cpu:
1.5 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.0511994497 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3904
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.77D-11
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 295
GePol: Fraction of low-weight points (<1% of avg) = 7.56%
GePol: Cavity surface area = 491.222 Ang**2
GePol: Cavity volume = 542.530 Ang**3
Leave Link 301 at Thu Oct 20 16:48:35 2022, MaxMem= 27487764480 cpu:
2.0 elap: 0.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 522 517 517 518 522 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:48:36 2022, MaxMem= 27487764480 cpu:
6.8 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:48:37 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 1.000000 0.000006 0.000003 0.000265 Ang= 0.03 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:48:38 2022, MaxMem= 27487764480 cpu:
8.6 elap: 1.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45723648.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 735.
Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2909 1403.
Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735.
Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2909 1403.
E= -1732.79358449877
DIIS: error= 4.42D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79358449877 IErMin= 1 ErrMin= 4.42D-05
ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-07 BMatP= 9.91D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.903 Goal= None Shift= 0.000
RMSDP=3.18D-06 MaxDP=1.21D-04 OVMax= 2.30D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 3.18D-06 CP: 1.00D+00
E= -1732.79358645793 Delta-E= -0.000001959161 Rises=F Damp=F
DIIS: error= 3.89D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358645793 IErMin= 2 ErrMin= 3.89D-06
ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 9.91D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.810D-01 0.108D+01
Coeff: -0.810D-01 0.108D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.47D-07 MaxDP=1.55D-05 DE=-1.96D-06 OVMax= 3.55D-05
Cycle 3 Pass 1 IDiag 1:
RMSU= 3.19D-07 CP: 1.00D+00 1.10D+00
E= -1732.79358648052 Delta-E= -0.000000022588 Rises=F Damp=F
DIIS: error= 1.07D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358648052 IErMin= 3 ErrMin= 1.07D-06
ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.321D-01 0.400D+00 0.632D+00
Coeff: -0.321D-01 0.400D+00 0.632D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.57D-07 MaxDP=9.32D-06 DE=-2.26D-08 OVMax= 2.30D-05

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.42D-07 CP: 1.00D+00 1.11D+00 8.06D-01
E= -1732.79358648165 Delta-E= -0.000000001130 Rises=F Damp=F
DIIS: error= 9.71D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358648165 IErMin= 4 ErrMin= 9.71D-07
ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.31D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.689D-02 0.764D-01 0.414D+00 0.516D+00
Coeff: -0.689D-02 0.764D-01 0.414D+00 0.516D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=7.31D-08 MaxDP=4.35D-06 DE=-1.13D-09 OVMax= 1.21D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 3.48D-08 CP: 1.00D+00 1.11D+00 9.14D-01 6.20D-01
E= -1732.79358648275 Delta-E= -0.000000001093 Rises=F Damp=F
DIIS: error= 1.83D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358648275 IErMin= 5 ErrMin= 1.83D-07
ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 1.21D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.134D-03-0.820D-02 0.103D+00 0.196D+00 0.709D+00
Coeff: 0.134D-03-0.820D-02 0.103D+00 0.196D+00 0.709D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.66D-08 MaxDP=8.76D-07 DE=-1.09D-09 OVMax= 1.89D-06

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.13D-08 CP: 1.00D+00 1.11D+00 9.27D-01 6.65D-01 7.26D-01
E= -1732.79358648276 Delta-E= -0.000000000013 Rises=F Damp=F
DIIS: error= 8.47D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358648276 IErMin= 6 ErrMin= 8.47D-08
ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 2.99D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.836D-03-0.138D-01 0.168D-01 0.621D-01 0.438D+00 0.496D+00
Coeff: 0.836D-03-0.138D-01 0.168D-01 0.621D-01 0.438D+00 0.496D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=6.48D-09 MaxDP=3.44D-07 DE=-1.27D-11 OVMax= 5.29D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358648 A.U. after 6 cycles
NFock= 6 Conv=0.65D-08 -V/T= 2.0079
KE= 1.719272194947D+03 PE=-9.669730760446D+03 EE= 3.424613779567D+03
Leave Link 502 at Thu Oct 20 16:49:35 2022, MaxMem= 27487764480 cpu:
444.4 elap: 56.8
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 289
Leave Link 701 at Thu Oct 20 16:49:38 2022, MaxMem= 27487764480 cpu:
26.6 elap: 3.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:49:38 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:50:06 2022, MaxMem= 27487764480 cpu:
215.4 elap: 27.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28927857D+01 1.84905711D-01-2.52673084D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000947 -0.000000342 0.000001622
2 6 -0.001155081 0.001745472 0.001463772
3 6 0.001723683 -0.001756460 -0.003171477
4 6 -0.000004193 0.000000495 0.000003273
5 6 0.000000404 0.000001070 0.000000647
6 6 -0.000001180 0.000002051 -0.000000151
7 1 -0.000000090 0.000000434 0.000000431
8 1 -0.000002012 -0.000000581 -0.000000654
9 1 0.000000861 0.000000942 0.000000412
10 1 0.000000065 0.000001728 0.000001284
11 1 -0.000000320 0.000001065 0.000001755
12 7 -0.000597389 -0.001648527 0.003753594
13 1 -0.000005493 0.000008215 -0.000004661
14 6 -0.000148440 0.002523881 -0.003412468
15 7 0.000677973 -0.000635538 0.002438140
16 1 -0.000008706 -0.000003026 0.000001084
17 6 -0.001143154 -0.001490380 -0.001776936
18 6 0.000664975 0.001241330 0.000700415
19 6 0.000000152 -0.000000681 0.000000377
20 6 0.000002442 0.000003825 0.000001079
21 1 0.000000934 0.000000004 -0.000000483
22 16 -0.000001246 0.000001871 -0.000002068
23 1 0.000000022 0.000000044 -0.000000643
24 1 -0.000000764 -0.000000465 0.000000750
25 8 0.000001147 0.000031893 0.000005258
26 1 -0.000015001 -0.000018214 0.000012846
27 8 0.000011932 0.000007288 -0.000012509
28 6 -0.000008400 0.000002816 0.000006305
29 6 -0.000000039 0.000002489 0.000004007
30 6 -0.000007952 -0.000002849 -0.000003045
31 6 0.000001481 -0.000008116 -0.000013107
32 1 -0.000000062 -0.000001260 -0.000000699
33 6 0.000008100 -0.000001335 -0.000003947
34 8 0.000017305 -0.000002004 0.000003123
35 6 0.000000590 0.000009535 0.000004001
36 1 -0.000001072 0.000003944 0.000001195
37 1 -0.000003636 -0.000001032 0.000001393
38 6 -0.000006563 -0.000001858 0.000000117
39 6 -0.000011723 0.000011519 0.000007967
40 1 0.000001985 -0.000000625 0.000000879
41 1 -0.000003166 -0.000002456 0.000001084
42 1 0.000002989 -0.000001298 -0.000002022
43 1 0.000002252 -0.000007980 0.000000102
44 8 0.000004312 -0.000005967 -0.000009748
45 6 0.000005566 -0.000006178 0.000002594
46 1 -0.000007374 -0.000002716 -0.000002826
47 8 0.000001669 0.000003453 0.000005958
48 8 0.000001271 -0.000005476 -0.000008022
-------------------------------------------------------------------
Cartesian Forces: Max 0.003753594 RMS 0.000715942
Leave Link 716 at Thu Oct 20 16:50:06 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:50:07 2022, MaxMem= 27487764480 cpu:
9.2 elap: 1.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.428753 1.453818 -0.486522
2 6 0 3.158796 1.009722 -0.858625
3 6 0 2.538794 -0.010353 -0.131455
4 6 0 3.199185 -0.602808 0.949526
5 6 0 4.474923 -0.164779 1.309498
6 6 0 5.089998 0.865729 0.594524
7 1 0 4.905807 2.251356 -1.048201
8 1 0 2.630402 1.452760 -1.695818
9 1 0 2.713182 -1.402195 1.500981
10 1 0 4.985786 -0.627492 2.148481
11 1 0 6.081474 1.206675 0.876924
12 7 0 1.258849 -0.500890 -0.553770
13 1 0 1.228000 -1.480308 -0.807694
14 6 0 0.093021 0.073902 -0.098198
15 7 0 -1.050261 -0.631360 -0.385679
16 1 0 -0.975335 -1.568331 -0.758526
17 6 0 -2.328691 -0.208938 0.074941
18 6 0 -3.185389 0.665511 -0.671310
19 6 0 -2.901335 -0.653455 1.238096
20 6 0 -4.383348 0.877074 -0.053477
21 1 0 -2.898761 1.110728 -1.616365
22 16 0 -4.491182 -0.000958 1.444760
23 1 0 -2.477423 -1.323394 1.972628
24 1 0 -5.213332 1.487133 -0.380641
25 8 0 0.065245 1.167722 0.480656
26 1 0 0.533497 2.733904 -0.354680
27 8 0 0.777528 3.684961 -0.365382
28 6 0 0.517826 4.275527 -1.565032
29 6 0 0.588418 5.665903 -1.661672
30 6 0 0.194716 3.534956 -2.722258
31 6 0 0.340565 6.316472 -2.872790
32 1 0 0.836578 6.228385 -0.766048
33 6 0 -0.057296 4.188713 -3.928290
34 8 0 0.158238 2.171505 -2.544589
35 6 0 0.013415 5.586413 -4.018958
36 1 0 0.414357 7.397524 -2.929830
37 1 0 -0.325793 3.634433 -4.818649
38 6 0 -0.145174 1.355751 -3.671967
39 6 0 -0.233624 6.279736 -5.349745
40 1 0 0.588598 1.493834 -4.474573
41 1 0 -0.104835 0.327132 -3.313908
42 1 0 -1.147095 1.568912 -4.062619
43 1 0 -0.835670 7.183718 -5.164705
44 8 0 -0.896502 5.439650 -6.280253
45 6 0 1.111531 6.767106 -6.009266
46 1 0 -0.208536 5.412608 -6.991819
47 8 0 1.790695 7.618807 -5.399328
48 8 0 1.345855 6.225483 -7.132168
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395878 0.000000
3 C 2.416985 1.397759 0.000000
4 C 2.793525 2.423075 1.398442 0.000000
5 C 2.418197 2.795067 2.418428 1.396051 0.000000
6 C 1.397052 2.421140 2.793423 2.420290 1.396944
7 H 1.085878 2.151661 3.399780 3.879398 3.403251
8 H 2.167133 1.084609 2.143904 3.398047 3.879513
9 H 3.879454 3.403477 2.152321 1.085965 2.161387
10 H 3.403730 3.880856 3.400991 2.151754 1.085806
11 H 2.156746 3.404845 3.879249 3.403982 2.156157
12 N 3.724742 2.446361 1.434307 2.456662 3.732007
13 H 4.353971 3.151319 2.082365 2.782696 4.093364
14 C 4.566567 3.294386 2.447449 3.347224 4.608649
15 N 5.863252 4.542354 3.651245 4.454366 5.798188
16 H 6.197705 4.873132 3.894819 4.612623 5.995999
17 C 6.981622 5.698173 4.875904 5.610476 6.914857
18 C 7.657071 6.356276 5.789171 6.708093 7.955713
19 C 7.819533 6.624770 5.646614 6.107551 7.392773
20 C 8.841566 7.586157 6.979230 7.790434 9.022867
21 H 7.422043 6.105601 5.747067 6.834101 8.034850
22 S 9.241832 8.052901 7.204519 7.729762 8.968622
23 H 7.839362 6.725057 5.595863 5.812905 7.079354
24 H 9.642724 8.399340 7.899368 8.769699 9.972345
25 O 4.478558 3.374713 2.807309 3.629903 4.680577
26 H 4.102320 3.181031 3.406170 4.465478 5.167853
27 O 4.280667 3.615332 4.100259 5.096897 5.594323
28 C 4.941718 4.259015 4.950577 6.108259 6.605896
29 C 5.819863 5.378824 6.193982 7.275382 7.611151
30 C 5.220797 4.316909 4.977567 6.295230 6.947177
31 C 6.786233 6.337262 7.237116 8.405846 8.751633
32 H 5.981501 5.712768 6.497854 7.429018 7.643167
33 C 6.280927 5.465535 6.227984 7.573402 8.180974
34 O 4.794581 3.632569 4.031223 5.399352 6.240671
35 C 7.003689 6.389619 7.267325 8.552276 9.020738
36 H 7.577121 7.254367 8.198827 9.317187 9.573323
37 H 6.791768 5.891796 6.592428 7.978190 8.662279
38 C 5.574718 4.353257 4.648134 6.031491 6.962206
39 C 8.287230 7.710494 8.630299 9.941549 10.394600
40 H 5.536510 4.462663 4.992847 6.374317 7.163100
41 H 5.460491 4.140729 4.150985 5.473409 6.526259
42 H 6.625089 5.396199 5.615506 6.980553 7.966958
43 H 9.079169 8.521521 9.406130 10.690831 11.140832
44 O 8.821141 8.090968 8.905702 10.274029 10.856619
45 C 8.350790 7.991738 9.084035 10.348851 10.626747
46 H 8.916017 8.266825 9.166292 10.529138 11.043274
47 O 8.312767 8.134475 9.301302 10.482688 10.620624
48 O 8.742864 8.357528 9.450859 10.741237 11.040302
6 7 8 9 10
6 C 0.000000
7 H 2.156950 0.000000
8 H 3.411728 2.496925 0.000000
9 H 3.407990 4.965316 4.286858 0.000000
10 H 2.157626 4.302666 4.965271 2.486795 0.000000
11 H 1.085827 2.485892 4.311550 4.305931 2.486274
12 N 4.226575 4.595610 2.646164 2.673844 4.605242
13 H 4.731293 5.244943 3.370220 2.746243 4.856668
14 C 5.106528 5.367189 3.300294 3.406094 5.429426
15 N 6.395690 6.650093 4.428013 4.279857 6.546437
16 H 6.674104 7.018672 4.796546 4.328757 6.698570
17 C 7.514108 7.723500 5.521723 5.373819 7.614219
18 C 8.374034 8.253751 5.957583 6.617204 8.740204
19 C 8.159872 8.638087 6.606368 5.670319 7.939531
20 C 9.495489 9.442803 7.226436 7.613944 9.741304
21 H 8.292667 7.907915 5.540301 6.893949 8.908510
22 S 9.657798 9.979538 7.917921 7.339583 9.523691
23 H 7.997331 8.741644 6.874184 5.212585 7.497646
24 H 10.368013 10.169889 7.953303 8.643977 10.718680
25 O 5.035108 5.190636 3.376139 3.828460 5.496923
26 H 5.015254 4.453192 2.799463 5.030092 6.114547
27 O 5.240886 4.423138 3.191538 5.754061 6.528873
28 C 6.098783 4.859913 3.528185 6.815904 7.602133
29 C 6.956746 5.538531 4.682033 8.029632 8.570935
30 C 6.487650 5.161828 3.364770 6.968061 8.000276
31 C 8.018104 6.379320 5.503118 9.183518 9.747301
32 H 6.978598 5.696929 5.185448 8.178436 8.527219
33 C 7.615294 6.056455 4.437689 8.271081 9.249629
34 O 5.990103 4.978450 2.710829 5.972077 7.291399
35 C 8.327111 6.624462 5.415965 9.305864 10.068485
36 H 8.771946 7.084962 6.463269 10.116903 10.539833
37 H 8.142417 6.595364 4.821914 8.633696 9.742575
38 C 6.771270 5.761828 3.408576 6.521953 8.008597
39 C 9.642964 7.819519 6.697276 10.706455 11.453184
40 H 6.808294 5.563467 3.448497 6.971951 8.228009
41 H 6.523207 5.826029 3.371465 5.840801 7.527511
42 H 7.815675 6.796328 4.459228 7.394787 9.000788
43 H 10.401887 8.616169 7.542593 11.434318 12.181422
44 O 10.199094 8.438388 7.025054 10.972160 11.935455
45 C 9.708991 7.707185 7.011068 11.211894 11.672136
46 H 10.310246 8.454384 7.196359 11.274113 12.124721
47 O 9.613310 7.579298 7.241631 11.394899 11.626670
48 O 10.121628 8.092071 7.347302 11.600962 12.097223
11 12 13 14 15
11 H 0.000000
12 N 5.312286 0.000000
13 H 5.797761 1.012269 0.000000
14 C 6.172164 1.377347 2.051128 0.000000
15 N 7.472228 2.318893 2.467647 1.373730 0.000000
16 H 7.757185 2.484539 2.205641 2.067450 1.011209
17 C 8.566097 3.653895 3.878849 2.444313 1.423023
18 C 9.410879 4.596254 4.909291 3.380300 2.514404
19 C 9.180490 4.532238 4.681917 3.358705 2.462439
20 C 10.511270 5.829533 6.132970 4.548073 3.673582
21 H 9.320425 4.583900 4.939390 3.511496 2.822483
22 S 10.656541 6.107938 6.322267 4.837483 3.948145
23 H 8.992027 4.584640 4.635188 3.584403 2.842062
24 H 11.368059 6.772838 7.104846 5.498580 4.671102
25 O 6.029391 2.297606 3.166055 1.237856 2.287266
26 H 5.884670 3.321094 4.295013 2.708397 3.719442
27 O 5.984736 4.217642 5.203706 3.685062 4.687414
28 C 6.806995 4.938210 5.848721 4.470538 5.284629
29 C 7.516838 6.301290 7.225418 5.827550 6.630908
30 C 7.282096 4.703485 5.466818 4.344529 4.936371
31 C 8.551516 7.259306 8.114304 6.835885 7.509493
32 H 7.444855 6.745852 7.718736 6.235107 7.124671
33 C 8.346684 5.925538 6.597568 5.623511 6.063759
34 O 6.908138 3.509473 4.182933 3.223200 3.738638
35 C 8.942769 7.114344 7.856588 6.765092 7.279617
36 H 9.215975 8.291186 9.164135 7.858551 8.548730
37 H 8.909918 6.148266 6.683009 5.927516 6.194600
38 C 7.712703 3.891215 4.258274 3.804169 3.945566
39 C 10.217036 8.438349 9.109602 8.136204 8.548222
40 H 7.674157 4.449816 4.764489 4.627577 4.890948
41 H 7.523769 3.188043 3.365174 3.231728 3.222897
42 H 8.762564 4.731244 5.053054 4.414701 4.286078
43 H 10.957793 9.203311 9.915021 8.779605 9.163002
44 O 10.855203 8.528081 9.074593 8.245498 8.463263
45 C 10.150781 9.088889 9.751397 8.987606 9.541246
46 H 10.916557 8.864037 9.371197 8.724376 8.993283
47 O 9.945731 9.470574 10.207527 9.376016 10.063447
48 O 10.571665 9.408878 9.969558 9.428058 9.913263
16 17 18 19 20
16 H 0.000000
17 C 2.091456 0.000000
18 C 3.143563 1.433695 0.000000
19 C 2.921125 1.370564 2.337988 0.000000
20 C 4.253428 2.327559 1.364398 2.491394 0.000000
21 H 3.407758 2.219688 1.083284 3.355637 2.168227
22 S 4.435347 2.568273 2.574301 1.730918 1.739910
23 H 3.126574 2.205754 3.383396 1.080767 3.546790
24 H 5.238251 3.377183 2.207285 3.542281 1.080778
25 O 3.178737 2.791187 3.485091 3.562443 4.489962
26 H 4.576996 4.127591 4.267155 5.080276 5.264399
27 O 5.551952 5.000492 4.991531 5.909909 5.883549
28 C 6.085282 5.559010 5.248310 6.621408 6.152705
29 C 7.456214 6.785211 6.342425 7.779544 7.087850
30 C 5.591852 5.311181 4.885204 6.543144 5.928356
31 C 8.268726 7.641663 7.015143 8.717177 7.736338
32 H 8.004490 7.222556 6.865185 8.083830 7.509454
33 C 6.635794 6.365880 5.727638 7.630642 6.685496
34 O 4.296671 4.325883 4.117892 5.625842 5.339213
35 C 7.924545 7.472052 6.756802 8.664199 7.565344
36 H 9.329113 8.626193 7.961098 9.653169 8.591137
37 H 6.631384 6.536843 5.847410 7.855161 6.839125
38 C 4.210412 4.610349 4.327041 5.978466 5.593275
39 C 9.122587 8.713174 7.881637 9.929022 8.628987
40 H 5.062781 5.666400 5.421615 7.030297 6.681821
41 H 3.298565 4.088668 4.072792 5.431639 5.407265
42 H 4.559477 4.655784 4.058541 6.009481 5.198576
43 H 9.799607 9.183375 8.258258 10.328801 8.859144
44 O 8.922303 8.622425 7.713084 9.882857 8.470415
45 C 10.069995 9.875114 9.175334 11.121694 10.017863
46 H 9.390178 9.275555 8.446622 10.572596 9.281201
47 O 10.657930 10.402430 9.770563 11.597451 10.589990
48 O 10.332221 10.336657 9.653401 11.636999 10.561113
21 22 23 24 25
21 H 0.000000
22 S 3.625209 0.000000
23 H 4.356989 2.466314 0.000000
24 H 2.650648 2.463332 4.574072 0.000000
25 O 3.631264 4.801702 3.859638 5.357913 0.000000
26 H 4.000868 5.997070 5.562704 5.880574 1.835748
27 O 4.659048 6.679964 6.414407 6.381307 2.749476
28 C 4.657430 7.241362 7.268732 6.482599 3.748081
29 C 5.736905 8.219827 8.453271 7.263846 5.009681
30 C 4.082828 7.198915 7.265388 6.238889 3.984873
31 C 6.258722 9.049693 9.475584 7.770398 6.150693
32 H 6.392668 8.489842 8.689782 7.696065 5.268731
33 C 4.784654 8.129106 8.429779 6.816822 5.346046
34 O 3.366317 6.500124 6.290173 5.831364 3.188782
35 C 5.855337 9.020107 9.478861 7.573660 6.306666
36 H 7.226738 9.896408 10.413976 8.549969 7.110817
37 H 4.821190 8.354449 8.679344 6.942251 5.858345
38 C 3.444964 6.849040 6.669233 6.044528 4.162200
39 C 6.910841 10.185245 10.791634 8.512258 7.759870
40 H 4.525240 7.942108 7.674873 7.100896 4.993450
41 H 3.361800 6.480170 6.025021 6.003866 3.890275
42 H 3.043423 6.631639 6.823447 5.486159 4.719329
43 H 7.329958 10.424365 11.225322 8.631471 8.299034
44 O 6.670867 10.109292 10.786480 8.310406 8.055074
45 C 8.208205 11.522135 11.918365 9.978147 8.635212
46 H 7.391819 10.900625 11.440406 9.174149 8.598365
47 O 8.868872 12.015171 12.350123 10.575493 8.897633
48 O 8.637220 12.099722 12.429816 10.538407 9.229084
26 27 28 29 30
26 H 0.000000
27 O 0.981924 0.000000
28 C 1.960050 1.362120 0.000000
29 C 3.210585 2.374923 1.395517 0.000000
30 C 2.522277 2.432495 1.411388 2.412629 0.000000
31 C 4.383251 3.660995 2.430455 1.396954 2.789401
32 H 3.531639 2.575467 2.133925 1.086329 3.390177
33 C 3.903356 3.693915 2.433781 2.781474 1.394784
34 O 2.291901 2.724520 2.348562 3.629795 1.375462
35 C 4.672710 4.189034 2.827474 2.427704 2.433675
36 H 5.328690 4.526744 3.408848 2.153377 3.874371
37 H 4.634258 4.588186 3.421801 3.863827 2.162332
38 C 3.655720 4.148505 3.661124 4.812156 2.401334
39 C 6.173497 5.709567 4.348056 3.828111 3.823739
40 H 4.302828 4.660706 4.025948 5.031757 2.718811
41 H 3.867435 4.554930 4.363038 5.631426 3.275656
42 H 4.234431 4.674547 4.041740 5.055876 2.731731
43 H 6.694162 6.154447 4.821533 4.074682 4.510068
44 O 6.669211 6.392731 5.058540 4.856694 4.180664
45 C 6.969590 6.439301 5.129490 4.515293 4.700187
46 H 7.195670 6.918580 5.592010 5.395346 4.681596
47 O 7.133813 6.468560 5.244001 4.385132 5.137284
48 O 7.667163 7.250286 5.956591 5.550962 5.292576
31 32 33 34 35
31 C 0.000000
32 H 2.166138 0.000000
33 C 2.408263 3.867693 0.000000
34 O 4.161936 4.481253 2.455649 0.000000
35 C 1.397753 3.416306 1.402422 3.722410 0.000000
36 H 1.085068 2.495417 3.393501 5.246454 2.151064
37 H 3.379901 4.950078 1.082615 2.746961 2.136538
38 C 5.048106 5.757670 2.845891 1.424252 4.247829
39 C 2.542901 4.707255 2.534562 4.989992 1.520763
40 H 5.087737 6.019189 2.824531 2.090284 4.157839
41 H 6.022056 6.496356 3.910439 2.015632 5.307647
42 H 5.115481 6.042601 2.840609 2.090796 4.181985
43 H 2.718183 4.801798 3.332364 5.742399 2.141277
44 O 3.729605 5.833707 2.792999 5.074292 2.441914
45 C 3.261125 5.277988 3.513506 5.833721 2.561488
46 H 4.252631 6.365373 3.302423 5.515172 2.986197
47 O 3.190979 4.930609 4.164681 6.362983 3.032288
48 O 4.377349 6.386459 4.047480 6.236269 3.446141
36 37 38 39 40
36 H 0.000000
37 H 4.275081 0.000000
38 C 6.112843 2.557321 0.000000
39 C 2.743232 2.699664 5.202728 0.000000
40 H 6.104928 2.353012 1.096205 4.934251 0.000000
41 H 7.099825 3.640235 1.089905 6.292433 1.785830
42 H 6.139548 2.347870 1.096309 4.968197 1.785490
43 H 2.569621 3.602382 6.055597 1.101764 5.905896
44 O 4.095969 2.391821 4.903660 1.418096 4.586445
45 C 3.219690 3.646520 6.027025 1.575417 5.516896
46 H 4.563731 2.810396 5.242472 1.857133 4.725330
47 O 2.835788 4.548840 6.779176 2.427640 6.309953
48 O 4.461056 3.854908 6.157145 2.382169 5.479485
41 42 43 44 45
41 H 0.000000
42 H 1.785747 0.000000
43 H 7.139492 5.730412 0.000000
44 O 5.963538 4.468032 2.071212 0.000000
45 C 7.086450 5.992666 2.162969 2.422348 0.000000
46 H 6.276930 4.922916 2.620776 0.990128 2.131349
47 O 7.817323 6.857013 2.672479 3.570124 1.248472
48 O 7.174549 6.109057 3.090012 2.524174 1.268532
46 47 48
46 H 0.000000
47 O 3.376427 0.000000
48 O 1.759714 2.267591 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.38D-03
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.782816 4.437742 0.097429
2 6 0 1.067363 3.181845 -0.441301
3 6 0 2.396182 2.775125 -0.591460
4 6 0 3.438320 3.633806 -0.227789
5 6 0 3.149040 4.894380 0.297785
6 6 0 1.821701 5.296821 0.464110
7 1 0 -0.250219 4.749086 0.220045
8 1 0 0.274512 2.501764 -0.733283
9 1 0 4.467333 3.312448 -0.358864
10 1 0 3.960245 5.559465 0.578112
11 1 0 1.598273 6.276816 0.874853
12 7 0 2.682242 1.507377 -1.198272
13 1 0 3.224164 1.543825 -2.052485
14 6 0 2.769100 0.361018 -0.439720
15 7 0 3.277692 -0.731565 -1.099061
16 1 0 3.691362 -0.611422 -2.013931
17 6 0 3.496892 -1.972430 -0.437852
18 6 0 2.508822 -3.008282 -0.359043
19 6 0 4.694788 -2.332853 0.122136
20 6 0 2.972235 -4.126713 0.270197
21 1 0 1.504906 -2.900156 -0.751427
22 16 0 4.629823 -3.938829 0.764550
23 1 0 5.600141 -1.746185 0.187056
24 1 0 2.451822 -5.052023 0.472810
25 8 0 2.372508 0.299066 0.731247
26 1 0 0.602329 0.485097 1.180504
27 8 0 -0.132574 0.625728 1.816361
28 6 0 -1.320393 0.145952 1.353465
29 6 0 -2.400987 0.058584 2.232186
30 6 0 -1.507984 -0.252863 0.012654
31 6 0 -3.641819 -0.417280 1.801640
32 1 0 -2.247775 0.366467 3.262645
33 6 0 -2.747004 -0.732464 -0.411885
34 8 0 -0.398187 -0.123670 -0.789567
35 6 0 -3.828898 -0.819662 0.476196
36 1 0 -4.473040 -0.464126 2.497520
37 1 0 -2.899184 -1.060520 -1.432315
38 6 0 -0.514778 -0.491249 -2.160620
39 6 0 -5.181048 -1.315384 -0.012341
40 1 0 -1.276558 0.108562 -2.672071
41 1 0 0.461410 -0.296519 -2.604502
42 1 0 -0.762313 -1.553539 -2.270890
43 1 0 -5.608269 -1.976992 0.758140
44 8 0 -5.087476 -2.007925 -1.246290
45 6 0 -6.201836 -0.129867 -0.198021
46 1 0 -5.661230 -1.423814 -1.803043
47 8 0 -6.521676 0.534017 0.809770
48 8 0 -6.603805 0.004658 -1.393637
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1729875 0.0859725
0.0639388
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.0757870179 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3899
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.39D-10
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 291
GePol: Fraction of low-weight points (<1% of avg) = 7.46%
GePol: Cavity surface area = 491.242 Ang**2
GePol: Cavity volume = 542.525 Ang**3
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 517 516 516 517 517 MxSgAt= 48 MxSgA2= 48.
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9.2 elap: 1.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:50:09 2022, MaxMem= 27487764480 cpu:
1.5 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 1.000000 -0.000063 0.000019 0.000467 Ang= -0.05 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:50:10 2022, MaxMem= 27487764480 cpu:
4.3 elap: 0.6
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45606603.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 205.
Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3268 1484.
Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 205.
Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3027 409.
E= -1732.79356975175
DIIS: error= 1.16D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79356975175 IErMin= 1 ErrMin= 1.16D-04
ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 8.15D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.903 Goal= None Shift= 0.000
RMSDP=9.71D-06 MaxDP=5.85D-04 OVMax= 9.00D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 9.71D-06 CP: 1.00D+00
E= -1732.79358631070 Delta-E= -0.000016558950 Rises=F Damp=F
DIIS: error= 1.51D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358631070 IErMin= 2 ErrMin= 1.51D-05
ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 8.15D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.788D-01 0.108D+01
Coeff: -0.788D-01 0.108D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=1.46D-06 MaxDP=8.68D-05 DE=-1.66D-05 OVMax= 1.39D-04

Cycle 3 Pass 1 IDiag 1:

RMSU= 1.17D-06 CP: 1.00D+00 1.09D+00
E= -1732.79358646096 Delta-E= -0.000000150260 Rises=F Damp=F
DIIS: error= 1.09D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358646096 IErMin= 3 ErrMin= 1.09D-05
ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-08 BMatP= 1.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.474D-01 0.593D+00 0.455D+00
Coeff: -0.474D-01 0.593D+00 0.455D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=7.08D-07 MaxDP=5.75D-05 DE=-1.50D-07 OVMax= 1.21D-04

Cycle 4 Pass 1 IDiag 1:

RMSU= 5.04D-07 CP: 1.00D+00 1.10D+00 5.86D-01
E= -1732.79358653605 Delta-E= -0.000000075092 Rises=F Damp=F
DIIS: error= 3.74D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358653605 IErMin= 4 ErrMin= 3.74D-06
ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 9.06D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.987D-02 0.115D+00 0.263D+00 0.632D+00
Coeff: -0.987D-02 0.115D+00 0.263D+00 0.632D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.12D-07 MaxDP=1.39D-05 DE=-7.51D-08 OVMax= 2.76D-05

Cycle 5 Pass 1 IDiag 1:

RMSU= 1.48D-07 CP: 1.00D+00 1.10D+00 6.80D-01 8.03D-01
E= -1732.79358654498 Delta-E= -0.000000008926 Rises=F Damp=F
DIIS: error= 1.13D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358654498 IErMin= 5 ErrMin= 1.13D-06
ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.157D-02 0.123D-01 0.101D+00 0.321D+00 0.568D+00
Coeff: -0.157D-02 0.123D-01 0.101D+00 0.321D+00 0.568D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=7.20D-08 MaxDP=6.04D-06 DE=-8.93D-09 OVMax= 1.01D-05

Cycle 6 Pass 1 IDiag 1:

RMSU= 5.29D-08 CP: 1.00D+00 1.11D+00 6.98D-01 8.31D-01 7.16D-01
E= -1732.79358654550 Delta-E= -0.000000000528 Rises=F Damp=F
DIIS: error= 6.33D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358654550 IErMin= 6 ErrMin= 6.33D-07
ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 8.28D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.853D-03-0.149D-01 0.152D-01 0.877D-01 0.368D+00 0.544D+00
Coeff: 0.853D-03-0.149D-01 0.152D-01 0.877D-01 0.368D+00 0.544D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=3.05D-08 MaxDP=2.37D-06 DE=-5.28D-10 OVMax= 4.73D-06

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.54D-08 CP: 1.00D+00 1.11D+00 7.01D-01 8.45D-01 7.52D-01
CP: 5.37D-01
E= -1732.79358654572 Delta-E= -0.000000000212 Rises=F Damp=F
DIIS: error= 1.26D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1732.79358654572 IErMin= 7 ErrMin= 1.26D-07
ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.581D-03-0.927D-02 0.141D-02 0.265D-01 0.166D+00 0.307D+00
Coeff-Com: 0.508D+00
Coeff: 0.581D-03-0.927D-02 0.141D-02 0.265D-01 0.166D+00 0.307D+00
Coeff: 0.508D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=7.48D-09 MaxDP=5.34D-07 DE=-2.12D-10 OVMax= 9.32D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358655 A.U. after 7 cycles
NFock= 7 Conv=0.75D-08 -V/T= 2.0079
KE= 1.719272157740D+03 PE=-9.669781184547D+03 EE= 3.424639653244D+03
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 287
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 16:51:20 2022, MaxMem= 27487764480 cpu:
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 16:51:46 2022, MaxMem= 27487764480 cpu:
210.1 elap: 26.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28943442D+01 1.76372044D-01-2.52891736D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000272 0.000000480 0.000001109
2 6 -0.001151431 0.001746033 0.001465368
3 6 0.001720531 -0.001755925 -0.003172438
4 6 -0.000001546 -0.000000956 0.000001246
5 6 -0.000000016 0.000001224 0.000000717
6 6 -0.000000979 0.000001595 -0.000000106
7 1 0.000000014 0.000000672 0.000000500
8 1 -0.000001955 -0.000000679 -0.000001454
9 1 0.000000291 0.000000940 0.000000894
10 1 0.000000172 0.000002017 0.000001258
11 1 -0.000000097 0.000000740 0.000001402
12 7 -0.000595786 -0.001646792 0.003747691
13 1 -0.000005164 0.000003444 -0.000003032
14 6 -0.000159175 0.002516943 -0.003384158
15 7 0.000673858 -0.000619713 0.002407708
16 1 -0.000008120 -0.000004573 0.000004799
17 6 -0.001129032 -0.001487140 -0.001762554
18 6 0.000660767 0.001239086 0.000694103
19 6 0.000002685 0.000003090 0.000001674
20 6 -0.000000207 0.000001698 0.000003858
21 1 0.000000250 -0.000000287 0.000000784
22 16 -0.000002528 -0.000001988 -0.000004471
23 1 -0.000000024 0.000001579 0.000001384
24 1 -0.000000094 -0.000000463 -0.000000600
25 8 0.000000428 0.000019874 0.000004165
26 1 -0.000007688 -0.000006048 0.000007059
27 8 0.000005969 -0.000001436 -0.000005684
28 6 -0.000003166 0.000004337 0.000002038
29 6 0.000000365 -0.000002061 0.000001123
30 6 -0.000003721 -0.000002761 -0.000003418
31 6 -0.000002301 -0.000001153 -0.000006836
32 1 -0.000000663 -0.000000526 -0.000000729
33 6 0.000002295 -0.000003490 -0.000000976
34 8 0.000008305 -0.000001269 0.000002869
35 6 0.000002772 0.000007448 0.000002716
36 1 -0.000000395 0.000002348 0.000000252
37 1 -0.000001153 0.000000348 0.000000161
38 6 -0.000002022 -0.000000351 0.000000183
39 6 -0.000020847 -0.000003870 -0.000000747
40 1 0.000001096 -0.000001349 0.000000912
41 1 -0.000001511 -0.000002007 0.000000530
42 1 0.000001790 -0.000000663 -0.000000977
43 1 0.000001080 -0.000006440 -0.000001754
44 8 0.000008427 -0.000000038 -0.000004225
45 6 0.000011407 0.000002291 -0.000005001
46 1 -0.000005627 0.000000810 0.000005527
47 8 0.000002717 0.000000643 0.000002374
48 8 -0.000000239 -0.000005661 -0.000005245
-------------------------------------------------------------------
Cartesian Forces: Max 0.003747691 RMS 0.000713162
Leave Link 716 at Thu Oct 20 16:51:46 2022, MaxMem= 27487764480 cpu:
0.3 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

Leave Link 103 at Thu Oct 20 16:51:46 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.429500 1.453060 -0.485581
2 6 0 3.159540 1.009268 -0.858042
3 6 0 2.539115 -0.010678 -0.131062
4 6 0 3.199068 -0.603326 0.950079
5 6 0 4.474804 -0.165590 1.310421
6 6 0 5.090304 0.864798 0.595641
7 1 0 4.906891 2.250509 -1.047099
8 1 0 2.631456 1.452457 -1.695351
9 1 0 2.712726 -1.402618 1.501370
10 1 0 4.985330 -0.628430 2.149539
11 1 0 6.081773 1.205523 0.878336
12 7 0 1.259132 -0.500865 -0.553672
13 1 0 1.228096 -1.480070 -0.808360
14 6 0 0.093343 0.074123 -0.098388
15 7 0 -1.050029 -0.630960 -0.385902
16 1 0 -0.975269 -1.568230 -0.758030
17 6 0 -2.328411 -0.208061 0.074424
18 6 0 -3.184723 0.666433 -0.672218
19 6 0 -2.901407 -0.652137 1.237572
20 6 0 -4.382760 0.878458 -0.054699
21 1 0 -2.897757 1.111355 -1.617310
22 16 0 -4.491167 0.000749 1.443694
23 1 0 -2.477833 -1.322018 1.972351
24 1 0 -5.212526 1.488651 -0.382162
25 8 0 0.065657 1.168031 0.480362
26 1 0 0.534521 2.733564 -0.354759
27 8 0 0.778962 3.684544 -0.365783
28 6 0 0.518508 4.275171 -1.565233
29 6 0 0.588513 5.665596 -1.661697
30 6 0 0.195282 3.534651 -2.722466
31 6 0 0.339974 6.316254 -2.872624
32 1 0 0.836768 6.228028 -0.766069
33 6 0 -0.057436 4.188510 -3.928303
34 8 0 0.159430 2.171154 -2.545021
35 6 0 0.012685 5.586250 -4.018782
36 1 0 0.413284 7.397350 -2.929499
37 1 0 -0.326079 3.634257 -4.818634
38 6 0 -0.144391 1.355482 -3.672349
39 6 0 -0.235096 6.279694 -5.349362
40 1 0 0.588965 1.493802 -4.475297
41 1 0 -0.103695 0.326824 -3.314439
42 1 0 -1.146540 1.568498 -4.062496
43 1 0 -0.837249 7.183522 -5.163949
44 8 0 -0.898267 5.439557 -6.279657
45 6 0 1.109627 6.767367 -6.009468
46 1 0 -0.210623 5.412744 -6.991528
47 8 0 1.788880 7.619206 -5.399799
48 8 0 1.343576 6.225837 -7.132495
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395878 0.000000
3 C 2.416975 1.397754 0.000000
4 C 2.793529 2.423081 1.398440 0.000000
5 C 2.418203 2.795075 2.418421 1.396052 0.000000
6 C 1.397052 2.421139 2.793407 2.420287 1.396944
7 H 1.085878 2.151664 3.399773 3.879401 3.403254
8 H 2.167142 1.084608 2.143896 3.398047 3.879519
9 H 3.879456 3.403477 2.152317 1.085964 2.161393
10 H 3.403733 3.880864 3.400988 2.151759 1.085806
11 H 2.156745 3.404845 3.879234 3.403979 2.156154
12 N 3.724740 2.446363 1.434308 2.456648 3.731997
13 H 4.353898 3.151150 2.082455 2.783077 4.093679
14 C 4.566579 3.294410 2.447460 3.347200 4.608623
15 N 5.863302 4.542437 3.651253 4.454260 5.798091
16 H 6.197898 4.873412 3.894862 4.612349 5.995763
17 C 6.981568 5.698157 4.875859 5.610350 6.914711
18 C 7.657023 6.356236 5.789098 6.707974 7.955594
19 C 7.819418 6.624722 5.646584 6.107440 7.392599
20 C 8.841479 7.586090 6.979165 7.790338 9.022750
21 H 7.422012 6.105551 5.746953 6.833950 8.034727
22 S 9.241732 8.052852 7.204503 7.729701 8.968504
23 H 7.839243 6.725027 5.595867 5.812810 7.079169
24 H 9.642646 8.399272 7.899303 8.769615 9.972248
25 O 4.478550 3.374706 2.807346 3.629959 4.680611
26 H 4.102154 3.180757 3.405776 4.465115 5.167568
27 O 4.280221 3.614771 4.099744 5.096492 5.593965
28 C 4.942248 4.259260 4.950576 6.108348 6.606211
29 C 5.820815 5.379352 6.194173 7.275695 7.611798
30 C 5.221616 4.317460 4.977779 6.295487 6.947680
31 C 6.787699 6.338186 7.237573 8.406430 8.752657
32 H 5.982200 5.713072 6.497898 7.429201 7.643656
33 C 6.282326 5.466537 6.228508 7.573977 8.181909
34 O 4.794835 3.632704 4.031190 5.399339 6.240774
35 C 7.005357 6.390755 7.267931 8.552980 9.021895
36 H 7.578741 7.255374 8.199347 9.317861 9.574494
37 H 6.793269 5.892911 6.593044 7.978836 8.663292
38 C 5.575436 4.353866 4.648475 6.031790 6.962659
39 C 8.289223 7.711868 8.631088 9.942454 10.396036
40 H 5.537979 4.463986 4.993890 6.375366 7.164347
41 H 5.460833 4.141053 4.151174 5.473530 6.526443
42 H 6.625697 5.396628 5.615517 6.980475 7.967108
43 H 9.080967 8.522710 9.406716 10.691501 11.142030
44 O 8.823184 8.092415 8.906508 10.274905 10.858032
45 C 8.353248 7.993438 9.085208 10.350274 10.628786
46 H 8.918362 8.268509 9.167364 10.530346 11.045062
47 O 8.315273 8.136188 9.302558 10.484255 10.622820
48 O 8.745502 8.359371 9.452170 10.742827 11.042544
6 7 8 9 10
6 C 0.000000
7 H 2.156949 0.000000
8 H 3.411733 2.496942 0.000000
9 H 3.407990 4.965319 4.286849 0.000000
10 H 2.157625 4.302666 4.965278 2.486809 0.000000
11 H 1.085827 2.485889 4.311557 4.305932 2.486267
12 N 4.226564 4.595615 2.646161 2.673816 4.605234
13 H 4.731414 5.244783 3.369850 2.746812 4.857084
14 C 5.106512 5.367211 3.300320 3.406047 5.429392
15 N 6.395655 6.650183 4.428162 4.279670 6.546298
16 H 6.674071 7.018984 4.797039 4.328235 6.698202
17 C 7.513989 7.723469 5.521748 5.373658 7.614041
18 C 8.373941 8.253729 5.957564 6.617050 8.740066
19 C 8.159695 8.637974 6.606355 5.670211 7.939324
20 C 9.495371 9.442722 7.226371 7.613841 9.741174
21 H 8.292590 7.907929 5.540274 6.893746 8.908370
22 S 9.657658 9.979427 7.917880 7.339539 9.523554
23 H 7.997137 8.741520 6.874197 5.212506 7.497417
24 H 10.367912 10.169817 7.953228 8.643885 10.718573
25 O 5.035109 5.190611 3.376085 3.828533 5.496964
26 H 5.015048 4.453122 2.799207 5.029691 6.114263
27 O 5.240512 4.422719 3.190877 5.753687 6.528562
28 C 6.099290 4.860620 3.528342 6.815858 7.602455
29 C 6.957683 5.539759 4.682444 8.029751 8.571597
30 C 6.488388 5.162861 3.365329 6.968137 8.000764
31 C 8.019531 6.381188 5.503943 9.183831 9.748338
32 H 6.979331 5.697854 5.185610 8.178463 8.527740
33 C 7.616585 6.058196 4.438717 8.271388 9.250544
34 O 5.990312 4.978800 2.710974 5.971971 7.291493
35 C 8.328699 6.626562 5.417060 9.306265 10.069639
36 H 8.773561 7.087024 6.464145 10.117285 10.541033
37 H 8.143800 6.597212 4.823087 8.634054 9.743562
38 C 6.771894 5.762678 3.409290 6.522085 8.009015
39 C 9.644897 7.822009 6.698592 10.707011 11.454629
40 H 6.809708 5.565037 3.449868 6.972816 8.229237
41 H 6.523478 5.826437 3.371876 5.840823 7.527665
42 H 7.816115 6.797189 4.459832 7.394462 9.000872
43 H 10.403607 8.618481 7.543753 11.434623 12.182616
44 O 10.201036 8.440945 7.026506 10.972648 11.936855
45 C 9.711518 7.710145 7.012549 11.212995 11.674257
46 H 10.312554 8.457240 7.197970 11.274947 12.126533
47 O 9.615962 7.582275 7.243043 11.396180 11.628985
48 O 10.124367 8.095214 7.348901 11.602221 12.099566
11 12 13 14 15
11 H 0.000000
12 N 5.312276 0.000000
13 H 5.797891 1.012261 0.000000
14 C 6.172143 1.377301 2.051156 0.000000
15 N 7.472186 2.318899 2.467653 1.373719 0.000000
16 H 7.757141 2.484668 2.205702 2.067457 1.011209
17 C 8.565961 3.653861 3.878925 2.444255 1.423027
18 C 9.410780 4.596138 4.909071 3.380211 2.514384
19 C 9.180276 4.532276 4.682318 3.358686 2.462461
20 C 10.511135 5.829446 6.132892 4.548006 3.673572
21 H 9.320357 4.583699 4.938880 3.511360 2.822432
22 S 10.656367 6.107948 6.322542 4.837472 3.948153
23 H 8.991784 4.584756 4.635865 3.584427 2.842102
24 H 11.367946 6.772735 7.104686 5.498515 4.671097
25 O 6.029381 2.297569 3.166150 1.237883 2.287255
26 H 5.884508 3.320566 4.294358 2.707950 3.719112
27 O 5.984411 4.217050 5.202964 3.684659 4.687130
28 C 6.807619 4.937843 5.848005 4.470034 5.284056
29 C 7.517973 6.301006 7.224803 5.826980 6.630165
30 C 7.282951 4.703278 5.466070 4.344126 4.935853
31 C 8.553218 7.259167 8.113730 6.835307 7.508640
32 H 7.445784 6.745480 7.718141 6.234503 7.123921
33 C 8.348167 5.925515 6.596927 5.623092 6.063097
34 O 6.908398 3.509202 4.182042 3.223030 3.738507
35 C 8.944628 7.114322 7.856011 6.764580 7.278796
36 H 9.217923 8.291068 9.163609 7.857939 8.547803
37 H 8.911497 6.148335 6.682372 5.927157 6.193973
38 C 7.713387 3.891278 4.257524 3.804155 3.945487
39 C 10.219308 8.438443 9.109092 8.135706 8.547350
40 H 7.675639 4.450501 4.764329 4.628009 4.891224
41 H 7.524061 3.188134 3.364367 3.231975 3.223233
42 H 8.763109 4.730894 5.051937 4.414138 4.285356
43 H 10.959861 9.203220 9.914365 8.778922 9.161940
44 O 10.857480 8.528181 9.074015 8.244953 8.462302
45 C 10.153728 9.089293 9.751194 8.987392 9.540642
46 H 10.919235 8.864363 9.370825 8.724026 8.992511
47 O 9.948831 9.471068 10.207478 9.375931 10.062992
48 O 10.574851 9.409387 9.969405 9.427902 9.912696
16 17 18 19 20
16 H 0.000000
17 C 2.091419 0.000000
18 C 3.143687 1.433695 0.000000
19 C 2.920901 1.370563 2.337989 0.000000
20 C 4.253463 2.327561 1.364396 2.491403 0.000000
21 H 3.408004 2.219678 1.083284 3.355632 2.168232
22 S 4.435180 2.568271 2.574299 1.730920 1.739915
23 H 3.126227 2.205755 3.383397 1.080767 3.546798
24 H 5.238334 3.377191 2.207297 3.542285 1.080778
25 O 3.178720 2.791053 3.484969 3.562281 4.489827
26 H 4.576846 4.127195 4.266918 5.079773 5.264134
27 O 5.551830 5.000192 4.991362 5.909540 5.883389
28 C 6.085086 5.558128 5.247321 6.620415 6.151568
29 C 7.455887 6.783981 6.340978 7.778113 7.086091
30 C 5.591832 5.310321 4.884119 6.542215 5.927125
31 C 8.268401 7.640161 7.013255 8.715431 7.733986
32 H 8.004073 7.221359 6.863857 8.082401 7.507824
33 C 6.635745 6.364667 5.725997 7.629306 6.683538
34 O 4.296961 4.325680 4.117637 5.625630 5.338938
35 C 7.924338 7.470549 6.754813 8.662486 7.562883
36 H 9.328718 8.624541 7.959033 9.651212 8.588507
37 H 6.631427 6.535653 5.845733 7.853861 6.837117
38 C 4.210903 4.610089 4.326568 5.978210 5.592738
39 C 9.122395 8.711508 7.879383 9.927094 8.626119
40 H 5.063689 5.666338 5.421132 7.030265 6.681196
41 H 3.299409 4.088992 4.073009 5.431976 5.407458
42 H 4.559374 4.654792 4.057327 6.008453 5.197280
43 H 9.799201 9.181482 8.255830 10.326556 8.856010
44 O 8.922072 8.620629 7.710640 9.880791 8.467315
45 C 10.070083 9.873725 9.173280 11.120118 10.015230
46 H 9.390163 9.273949 8.444313 10.570770 9.278258
47 O 10.658120 10.401217 9.768716 11.596060 10.587583
48 O 10.332392 10.335290 9.651303 11.635482 10.558437
21 22 23 24 25
21 H 0.000000
22 S 3.625210 0.000000
23 H 4.356983 2.466315 0.000000
24 H 2.650679 2.463324 4.574073 0.000000
25 O 3.631151 4.801583 3.859497 5.357794 0.000000
26 H 4.000766 5.996687 5.562146 5.880401 1.835254
27 O 4.658957 6.679732 6.413989 6.381234 2.749110
28 C 4.656534 7.240246 7.267811 6.481443 3.747512
29 C 5.735604 8.218095 8.451954 7.261965 5.008980
30 C 4.081743 7.197788 7.264577 6.237590 3.984444
31 C 6.256971 9.047438 9.474018 7.767780 6.149957
32 H 6.391528 8.488165 8.688425 7.694351 5.267995
33 C 4.782990 8.127341 8.428640 6.814639 5.345538
34 O 3.366038 6.499889 6.289997 5.831096 3.188729
35 C 5.853411 9.017824 9.477369 7.570875 6.306010
36 H 7.224858 9.893844 10.412208 8.547010 7.110022
37 H 4.819444 8.352670 8.678260 6.939977 5.857908
38 C 3.444388 6.848625 6.669078 6.043927 4.162243
39 C 6.908669 10.182578 10.789967 8.508935 7.759203
40 H 4.524554 7.941751 7.675042 7.100076 4.993850
41 H 3.361922 6.480438 6.025393 6.004019 3.890607
42 H 3.042150 6.630422 6.822522 5.484841 4.718830
43 H 7.327725 10.421338 11.223302 8.627867 8.298169
44 O 6.668491 10.106420 10.784691 8.306801 8.054374
45 C 8.206135 11.519793 11.917108 9.975020 8.634832
46 H 7.389510 10.897968 11.438898 9.170673 8.597851
47 O 8.867013 12.013046 12.349046 10.572610 8.897384
48 O 8.635051 12.097396 12.428657 10.535199 9.228763
26 27 28 29 30
26 H 0.000000
27 O 0.981955 0.000000
28 C 1.960115 1.362114 0.000000
29 C 3.210577 2.374916 1.395524 0.000000
30 C 2.522470 2.432509 1.411394 2.412631 0.000000
31 C 4.383282 3.660992 2.430467 1.396951 2.789409
32 H 3.531545 2.575438 2.133918 1.086329 3.390173
33 C 3.903524 3.693926 2.433788 2.781463 1.394792
34 O 2.292214 2.724563 2.348576 3.629806 1.375461
35 C 4.672814 4.189041 2.827488 2.427699 2.433688
36 H 5.328685 4.526730 3.408856 2.153370 3.874382
37 H 4.634443 4.588194 3.421801 3.863815 2.162328
38 C 3.656013 4.148552 3.661141 4.812166 2.401340
39 C 6.173605 5.709568 4.348065 3.828096 3.823751
40 H 4.303349 4.660853 4.026097 5.031919 2.718909
41 H 3.867742 4.554991 4.363061 5.631447 3.275664
42 H 4.234461 4.674494 4.041632 5.055735 2.731652
43 H 6.694190 6.154460 4.821550 4.074637 4.510125
44 O 6.669310 6.392736 5.058542 4.856662 4.180685
45 C 6.969795 6.439279 5.129493 4.515371 4.700092
46 H 7.195828 6.918558 5.591993 5.395336 4.681547
47 O 7.134097 6.468602 5.244075 4.385303 5.137243
48 O 7.667349 7.250197 5.956530 5.551002 5.292393
31 32 33 34 35
31 C 0.000000
32 H 2.166140 0.000000
33 C 2.408254 3.867681 0.000000
34 O 4.161944 4.481259 2.455652 0.000000
35 C 1.397749 3.416304 1.402419 3.722416 0.000000
36 H 1.085070 2.495412 3.393500 5.246464 2.151070
37 H 3.379895 4.950065 1.082615 2.746945 2.136539
38 C 5.048111 5.757677 2.845896 1.424253 4.247833
39 C 2.542887 4.707243 2.534565 4.989998 1.520757
40 H 5.087888 6.019359 2.824622 2.090281 4.157960
41 H 6.022070 6.496374 3.910447 2.015638 5.307655
42 H 5.115340 6.042447 2.840531 2.090809 4.181870
43 H 2.718120 4.801734 3.332420 5.742472 2.141278
44 O 3.729573 5.833669 2.793023 5.074316 2.441907
45 C 3.261236 5.278122 3.513372 5.833562 2.561474
46 H 4.252629 6.365379 3.302356 5.515094 2.986166
47 O 3.191180 4.930857 4.164596 6.362871 3.032324
48 O 4.377431 6.386567 4.047269 6.235991 3.446093
36 37 38 39 40
36 H 0.000000
37 H 4.275086 0.000000
38 C 6.112855 2.557302 0.000000
39 C 2.743226 2.699683 5.202736 0.000000
40 H 6.105099 2.353026 1.096207 4.934352 0.000000
41 H 7.099844 3.640216 1.089906 6.292443 1.785835
42 H 6.139401 2.347821 1.096309 4.968110 1.785486
43 H 2.569498 3.602474 6.055656 1.101759 5.906034
44 O 4.095935 2.391881 4.903677 1.418124 4.586562
45 C 3.219935 3.646329 6.026872 1.575387 5.516816
46 H 4.563770 2.810304 5.242395 1.857124 4.725342
47 O 2.836172 4.548694 6.779075 2.427615 6.309919
48 O 4.461285 3.854606 6.156867 2.382157 5.479261
41 42 43 44 45
41 H 0.000000
42 H 1.785741 0.000000
43 H 7.139545 5.730389 0.000000
44 O 5.963548 4.467946 2.071218 0.000000
45 C 7.086320 5.992431 2.162964 2.422337 0.000000
46 H 6.276862 4.922742 2.620756 0.990118 2.131315
47 O 7.817250 6.856831 2.672452 3.570123 1.248483
48 O 7.174295 6.108713 3.090038 2.524169 1.268533
46 47 48
46 H 0.000000
47 O 3.376401 0.000000
48 O 1.759695 2.267599 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 8.04D-04
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.786537 4.438317 0.097564
2 6 0 1.069905 3.182178 -0.441226
3 6 0 2.398342 2.774247 -0.591440
4 6 0 3.441291 3.631944 -0.227782
5 6 0 3.153194 4.892760 0.297867
6 6 0 1.826231 5.296412 0.464257
7 1 0 -0.246204 4.750610 0.220239
8 1 0 0.276426 2.502822 -0.733189
9 1 0 4.469998 3.309636 -0.358916
10 1 0 3.965019 5.557083 0.578207
11 1 0 1.603724 6.276588 0.875068
12 7 0 2.683228 1.506224 -1.198232
13 1 0 3.224526 1.542056 -2.052857
14 6 0 2.769103 0.359793 -0.439760
15 7 0 3.276931 -0.733188 -1.099008
16 1 0 3.691384 -0.613314 -2.013559
17 6 0 3.494884 -1.974222 -0.437694
18 6 0 2.505866 -3.009188 -0.359140
19 6 0 4.692318 -2.335719 0.122586
20 6 0 2.968122 -4.128050 0.270182
21 1 0 1.502140 -2.900133 -0.751750
22 16 0 4.625789 -3.941687 0.764866
23 1 0 5.598185 -1.749870 0.187725
24 1 0 2.446850 -5.052905 0.472666
25 8 0 2.372343 0.298130 0.731193
26 1 0 0.602785 0.485865 1.180168
27 8 0 -0.132260 0.627280 1.815735
28 6 0 -1.320140 0.147459 1.353061
29 6 0 -2.400592 0.060145 2.231973
30 6 0 -1.507995 -0.251366 0.012284
31 6 0 -3.641520 -0.415673 1.801662
32 1 0 -2.247170 0.368037 3.262397
33 6 0 -2.747118 -0.730943 -0.412008
34 8 0 -0.398358 -0.122211 -0.790162
35 6 0 -3.828853 -0.818087 0.476267
36 1 0 -4.472600 -0.462506 2.497715
37 1 0 -2.899473 -1.059052 -1.432394
38 6 0 -0.515130 -0.490126 -2.161111
39 6 0 -5.181115 -1.313757 -0.011999
40 1 0 -1.276907 0.109638 -2.672626
41 1 0 0.461030 -0.295613 -2.605149
42 1 0 -0.762789 -1.552415 -2.271104
43 1 0 -5.608322 -1.975162 0.758656
44 8 0 -5.087722 -2.006602 -1.245822
45 6 0 -6.201771 -0.128195 -0.197872
46 1 0 -5.661467 -1.422546 -1.802624
47 8 0 -6.521517 0.535905 0.809821
48 8 0 -6.603766 0.006166 -1.393499
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1729562 0.0859892
0.0639434
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.1175232694 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3895
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.26D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 287
GePol: Fraction of low-weight points (<1% of avg) = 7.37%
GePol: Cavity surface area = 491.245 Ang**2
GePol: Cavity volume = 542.537 Ang**3
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 516 516 516 516 516 MxSgAt= 48 MxSgA2= 48.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 0.000015 0.000003 0.000275 Ang= 0.03 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45513075.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1652.
Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2691 2545.
Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652.
Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3450 3321.
E= -1732.79358473903
DIIS: error= 3.84D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79358473903 IErMin= 1 ErrMin= 3.84D-05
ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-07 BMatP= 9.75D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.903 Goal= None Shift= 0.000
RMSDP=3.07D-06 MaxDP=1.16D-04 OVMax= 1.85D-04

Cycle 2 Pass 1 IDiag 1:

RMSU= 3.07D-06 CP: 1.00D+00
E= -1732.79358649572 Delta-E= -0.000001756685 Rises=F Damp=F
DIIS: error= 3.03D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1732.79358649572 IErMin= 2 ErrMin= 3.03D-06
ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 9.75D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.675D-01 0.107D+01
Coeff: -0.675D-01 0.107D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.29D-07 MaxDP=3.70D-05 DE=-1.76D-06 OVMax= 5.20D-05

Cycle 3 Pass 1 IDiag 1:

RMSU= 4.61D-07 CP: 1.00D+00 1.08D+00
E= -1732.79358650029 Delta-E= -0.000000004573 Rises=F Damp=F
DIIS: error= 6.61D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1732.79358650029 IErMin= 2 ErrMin= 3.03D-06
ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.29D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.490D-01 0.670D+00 0.379D+00
Coeff: -0.490D-01 0.670D+00 0.379D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.81D-07 MaxDP=2.62D-05 DE=-4.57D-09 OVMax= 4.76D-05

Cycle 4 Pass 1 IDiag 1:

RMSU= 1.74D-07 CP: 1.00D+00 1.09D+00 5.24D-01
E= -1732.79358651750 Delta-E= -0.000000017208 Rises=F Damp=F
DIIS: error= 1.31D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1732.79358651750 IErMin= 4 ErrMin= 1.31D-06
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 1.29D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.892D-02 0.109D+00 0.167D+00 0.733D+00
Coeff: -0.892D-02 0.109D+00 0.167D+00 0.733D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.54D-08 MaxDP=5.36D-06 DE=-1.72D-08 OVMax= 9.61D-06

Cycle 5 Pass 1 IDiag 1:

RMSU= 4.19D-08 CP: 1.00D+00 1.10D+00 5.92D-01 9.05D-01
E= -1732.79358651796 Delta-E= -0.000000000459 Rises=F Damp=F
DIIS: error= 3.86D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1732.79358651796 IErMin= 5 ErrMin= 3.86D-07
ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 7.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.217D-02 0.205D-01 0.743D-01 0.434D+00 0.474D+00
Coeff: -0.217D-02 0.205D-01 0.743D-01 0.434D+00 0.474D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=2.56D-08 MaxDP=2.15D-06 DE=-4.59D-10 OVMax= 3.07D-06

Cycle 6 Pass 1 IDiag 1:

RMSU= 1.42D-08 CP: 1.00D+00 1.10D+00 6.03D-01 9.33D-01 5.21D-01
E= -1732.79358651809 Delta-E= -0.000000000130 Rises=F Damp=F
DIIS: error= 1.11D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1732.79358651809 IErMin= 6 ErrMin= 1.11D-07
ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.596D-03-0.116D-01 0.697D-02 0.880D-01 0.245D+00 0.671D+00
Coeff: 0.596D-03-0.116D-01 0.697D-02 0.880D-01 0.245D+00 0.671D+00
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=7.86D-09 MaxDP=4.92D-07 DE=-1.30D-10 OVMax= 1.10D-06

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358652 A.U. after 6 cycles
NFock= 6 Conv=0.79D-08 -V/T= 2.0079
KE= 1.719272159731D+03 PE=-9.669865257324D+03 EE= 3.424681987806D+03
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
GePol: Maximum number of non-zero 1st derivatives = 286
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28951869D+01 1.72012132D-01-2.52914955D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000415 0.000000940 0.000001027
2 6 -0.001148677 0.001746346 0.001464813
3 6 0.001715068 -0.001757930 -0.003172512
4 6 0.000000378 -0.000000076 0.000001974
5 6 -0.000001295 0.000000578 0.000000497
6 6 -0.000000425 0.000001838 -0.000000731
7 1 0.000000071 0.000000593 0.000000226
8 1 -0.000001315 -0.000000516 -0.000001313
9 1 -0.000000032 0.000000794 0.000001142
10 1 0.000000084 0.000001779 0.000001034
11 1 0.000000017 0.000000654 0.000001070
12 7 -0.000597109 -0.001645866 0.003739464
13 1 -0.000003271 -0.000000170 0.000001344
14 6 -0.000146890 0.002534459 -0.003367659
15 7 0.000661139 -0.000619954 0.002408970
16 1 -0.000002509 -0.000005156 0.000003589
17 6 -0.001132791 -0.001486590 -0.001765604
18 6 0.000662535 0.001240849 0.000694563
19 6 0.000000341 -0.000002879 -0.000002128
20 6 -0.000003075 -0.000003081 0.000006630
21 1 -0.000001173 -0.000000136 0.000001028
22 16 0.000000281 0.000003906 -0.000002139
23 1 -0.000000447 0.000001200 0.000001501
24 1 0.000000688 -0.000000446 -0.000002348
25 8 -0.000001229 0.000001552 -0.000001064
26 1 -0.000001449 0.000005974 0.000002357
27 8 0.000001978 -0.000005555 -0.000003370
28 6 -0.000002760 0.000006506 0.000000063
29 6 0.000001942 -0.000007575 0.000002060
30 6 -0.000003640 -0.000000139 -0.000004775
31 6 -0.000002026 0.000002120 -0.000004874
32 1 -0.000001147 0.000000638 -0.000000753
33 6 -0.000000071 -0.000010096 0.000002642
34 8 0.000003503 -0.000001002 0.000001598
35 6 0.000005358 0.000010723 0.000005252
36 1 0.000000564 0.000001833 -0.000000840
37 1 0.000000329 0.000000855 -0.000001438
38 6 0.000001929 0.000002240 -0.000000318
39 6 -0.000038971 -0.000020655 -0.000008504
40 1 0.000000142 -0.000002300 0.000000707
41 1 -0.000000431 -0.000001224 0.000000508
42 1 0.000001384 0.000000316 -0.000000307
43 1 0.000001982 -0.000003680 -0.000000138
44 8 0.000009822 0.000009254 0.000007438
45 6 0.000027034 0.000015593 -0.000000651
46 1 -0.000001445 -0.000003078 -0.000002434
47 8 -0.000003880 -0.000009318 -0.000003535
48 8 -0.000000927 -0.000004120 -0.000004064
-------------------------------------------------------------------
Cartesian Forces: Max 0.003739464 RMS 0.000712717
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(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002662973 RMS 0.000302539
Search for a local minimum.
Step number 55 out of a maximum of 244
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .33922D-05 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 22 23 24 25 26
27 28 29 30 31
32 33 34 35 36
37 38 39 40 41
42 43 44 45 46
47 48 49 50 51
52 53 54 55
DE= 2.76D-08 DEPred=-1.58D-08 R=-1.75D+00
Trust test=-1.75D+00 RLast= 3.33D-03 DXMaxT set to 5.49D-02
ITU= -1 0 0 0 0 1 0 0 0 0 0 -1 -1 1 0 1 1 1 1 1
ITU= 1 0 -1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 0 0 -1
ITU= -1 0 -1 -1 1 1 1 1 0 -1 -1 1 0 1 0
Eigenvalues --- 0.00042 0.00179 0.00201 0.00285 0.00331
Eigenvalues --- 0.00397 0.00681 0.00753 0.01366 0.01517
Eigenvalues --- 0.01561 0.01767 0.01870 0.01876 0.01894
Eigenvalues --- 0.01949 0.02006 0.02047 0.02076 0.02081
Eigenvalues --- 0.02097 0.02109 0.02123 0.02130 0.02141
Eigenvalues --- 0.02143 0.02153 0.02162 0.02168 0.02184
Eigenvalues --- 0.02188 0.02243 0.02315 0.02323 0.02631
Eigenvalues --- 0.03027 0.03768 0.04569 0.04961 0.05875
Eigenvalues --- 0.06006 0.06563 0.07217 0.08318 0.08970
Eigenvalues --- 0.10067 0.10604 0.14332 0.15387 0.15552
Eigenvalues --- 0.15893 0.15904 0.15962 0.15987 0.15999
Eigenvalues --- 0.16002 0.16004 0.16006 0.16021 0.16026
Eigenvalues --- 0.16076 0.16109 0.16473 0.17430 0.19125
Eigenvalues --- 0.19968 0.20814 0.21707 0.21908 0.21966
Eigenvalues --- 0.22289 0.22559 0.22663 0.22932 0.23434
Eigenvalues --- 0.23594 0.23685 0.24277 0.24876 0.24905
Eigenvalues --- 0.25290 0.25506 0.26633 0.27348 0.28805
Eigenvalues --- 0.29309 0.31078 0.31382 0.33698 0.33724
Eigenvalues --- 0.33890 0.34388 0.35159 0.35205 0.35271
Eigenvalues --- 0.35771 0.35803 0.35829 0.35972 0.36032
Eigenvalues --- 0.36398 0.36972 0.37100 0.37235 0.37524
Eigenvalues --- 0.37973 0.38668 0.39056 0.40810 0.41055
Eigenvalues --- 0.41559 0.41817 0.42230 0.42433 0.44453
Eigenvalues --- 0.44854 0.45183 0.45255 0.45558 0.45770
Eigenvalues --- 0.45903 0.46207 0.46338 0.46553 0.46643
Eigenvalues --- 0.46678 0.47023 0.48444 0.50573 0.51448
Eigenvalues --- 0.51592 0.54301 0.55882 0.58871 0.67064
Eigenvalues --- 0.970201000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51
50 49 48 47 46
RFO step: Lambda=-3.02534163D-08.
NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= 2.76D-08 SmlDif= 1.00D-05
NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0
RMS Error= 0.1318939060D-03 NUsed=10 OKEnD=F EnDIS=F
InvSVX: RCond= 2.18D-09 Info= 0 Equed=N FErr= 7.23D-11 BErr= 8.43D-17
DIIS inversion failure, remove point 10.
InvSVX: RCond= 2.72D-09 Info= 0 Equed=N FErr= 2.91D-11 BErr= 7.26D-17
DIIS inversion failure, remove point 9.
InvSVX: RCond= 9.48D-09 Info= 0 Equed=N FErr= 1.12D-11 BErr= 4.94D-17
DIIS inversion failure, remove point 8.
InvSVX: RCond= 1.82D-08 Info= 0 Equed=N FErr= 3.85D-13 BErr= 8.06D-17
DIIS inversion failure, remove point 7.
InvSVX: RCond= 2.13D-08 Info= 0 Equed=N FErr= 2.57D-13 BErr= 1.40D-16
DIIS inversion failure, remove point 6.
InvSVX: RCond= 3.31D-08 Info= 0 Equed=N FErr= 3.02D-13 BErr= 1.03D-16
DIIS inversion failure, remove point 5.
InvSVX: RCond= 4.21D-07 Info= 0 Equed=N FErr= 8.84D-15 BErr= 6.43D-17
RFO-DIIS uses 4 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.28455 -0.42810 0.19078 -0.04723
0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000
0.00000
Iteration 1 RMS(Cart)= 0.00023506 RMS(Int)= 0.00000016
Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015
Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000016
ITry= 1 IFail=0 DXMaxC= 9.64D-04 DCOld= 1.00D+10 DXMaxT= 5.49D-02 DXLimC= 3.00D+00
Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63783 -0.00000 -0.00000 0.00000 0.00000 2.63783
R2 2.64005 0.00001 0.00000 -0.00000 -0.00000 2.64004
R3 2.05201 0.00000 -0.00000 0.00000 0.00000 2.05201
R4 2.64137 -0.00001 -0.00000 0.00000 0.00000 2.64138
R5 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961
R6 2.64267 -0.00001 -0.00000 0.00000 -0.00000 2.64267
R7 2.71045 -0.00001 -0.00000 -0.00001 -0.00001 2.71044
R8 2.63816 -0.00000 0.00000 -0.00000 -0.00000 2.63815
R9 2.05217 0.00000 -0.00000 0.00000 -0.00000 2.05217
R10 2.63984 0.00001 -0.00000 0.00000 0.00000 2.63984
R11 2.05188 -0.00000 -0.00000 -0.00000 -0.00000 2.05188
R12 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192
R13 1.91290 0.00000 -0.00000 0.00000 0.00000 1.91290
R14 2.60272 -0.00001 -0.00003 0.00001 -0.00002 2.60270
R15 2.59595 0.00001 0.00001 0.00002 0.00003 2.59599
R16 2.33926 -0.00000 0.00001 -0.00001 0.00000 2.33926
R17 1.91091 0.00000 0.00000 0.00000 0.00001 1.91091
R18 2.68913 0.00001 0.00001 0.00001 0.00002 2.68915
R19 2.70929 -0.00001 -0.00000 -0.00000 -0.00001 2.70929
R20 2.58999 -0.00001 -0.00000 0.00000 0.00000 2.58999
R21 2.57833 0.00000 -0.00000 0.00000 0.00000 2.57834
R22 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711
R23 3.27096 0.00000 0.00000 0.00000 0.00001 3.27097
R24 2.04235 -0.00000 0.00000 -0.00000 0.00000 2.04235
R25 3.28796 0.00000 0.00000 -0.00001 -0.00001 3.28795
R26 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237
R27 3.46813 0.00000 -0.00013 -0.00004 -0.00017 3.46796
R28 1.85563 -0.00000 0.00001 -0.00001 0.00000 1.85563
R29 2.57402 -0.00000 -0.00000 -0.00000 -0.00000 2.57402
R30 2.63716 -0.00000 0.00000 -0.00001 -0.00001 2.63715
R31 2.66715 -0.00000 0.00000 0.00001 0.00001 2.66716
R32 2.63986 0.00000 -0.00000 0.00001 0.00001 2.63986
R33 2.05286 0.00000 -0.00000 0.00000 0.00000 2.05286
R34 2.63577 -0.00001 0.00000 -0.00001 -0.00001 2.63576
R35 2.59925 -0.00000 -0.00000 0.00000 0.00000 2.59925
R36 2.64136 0.00000 -0.00000 -0.00001 -0.00001 2.64136
R37 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049
R38 2.65019 0.00000 -0.00000 0.00001 0.00001 2.65020
R39 2.04585 -0.00000 -0.00000 0.00000 0.00000 2.04585
R40 2.69145 -0.00000 0.00000 -0.00000 -0.00000 2.69145
R41 2.87381 0.00000 -0.00000 -0.00000 -0.00000 2.87381
R42 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153
R43 2.05962 0.00000 -0.00000 0.00000 0.00000 2.05962
R44 2.07172 -0.00000 -0.00000 -0.00000 -0.00000 2.07172
R45 2.08202 -0.00000 -0.00000 -0.00001 -0.00001 2.08202
R46 2.67987 -0.00001 0.00001 -0.00004 -0.00003 2.67983
R47 2.97705 0.00002 -0.00001 0.00008 0.00007 2.97712
R48 1.87105 0.00000 -0.00001 0.00000 -0.00001 1.87105
R49 2.35929 -0.00001 0.00001 -0.00002 -0.00001 2.35928
R50 2.39718 0.00000 0.00000 0.00000 0.00000 2.39718
A1 2.09782 -0.00000 -0.00000 0.00000 -0.00000 2.09782
A2 2.08918 0.00000 0.00000 -0.00000 0.00000 2.08919
A3 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612
A4 2.09099 -0.00003 -0.00000 -0.00000 -0.00000 2.09099
A5 2.11653 0.00001 0.00000 0.00001 0.00001 2.11654
A6 2.07552 0.00001 -0.00000 -0.00001 -0.00001 2.07552
A7 2.09655 0.00006 0.00000 0.00000 0.00001 2.09656
A8 2.08547 0.00000 -0.00000 0.00000 -0.00000 2.08547
A9 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09913
A10 2.09199 -0.00003 -0.00000 -0.00000 -0.00001 2.09199
A11 2.08638 0.00001 -0.00000 0.00000 0.00000 2.08638
A12 2.10481 0.00001 0.00000 -0.00000 0.00000 2.10482
A13 2.09652 -0.00000 -0.00000 0.00000 0.00000 2.09652
A14 2.08918 0.00000 0.00000 -0.00000 0.00000 2.08918
A15 2.09748 0.00000 -0.00000 -0.00000 -0.00000 2.09748
A16 2.09229 0.00001 0.00000 0.00000 0.00000 2.09230
A17 2.09585 -0.00000 -0.00000 0.00000 0.00000 2.09585
A18 2.09504 -0.00001 -0.00000 -0.00000 -0.00001 2.09503
A19 2.01761 -0.00016 0.00006 -0.00003 0.00002 2.01763
A20 2.11214 0.00020 0.00002 0.00002 0.00005 2.11219
A21 2.04999 0.00057 0.00006 -0.00007 -0.00002 2.04997
A22 2.00539 -0.00002 0.00002 -0.00002 0.00000 2.00539
A23 2.14409 0.00000 -0.00001 0.00002 0.00001 2.14410
A24 2.13271 0.00001 -0.00001 -0.00000 -0.00002 2.13269
A25 2.08429 0.00017 -0.00004 0.00001 -0.00002 2.08427
A26 2.12643 0.00007 -0.00006 0.00003 -0.00002 2.12640
A27 2.04982 -0.00006 -0.00006 -0.00006 -0.00012 2.04970
A28 2.15241 0.00001 -0.00002 0.00000 -0.00002 2.15239
A29 2.15774 0.00000 0.00002 -0.00000 0.00002 2.15775
A30 1.97132 0.00002 0.00000 -0.00000 -0.00000 1.97131
A31 1.96442 -0.00001 0.00000 0.00000 0.00000 1.96442
A32 2.14915 0.00001 -0.00001 0.00001 -0.00000 2.14915
A33 2.16958 0.00000 0.00001 -0.00001 -0.00000 2.16958
A34 1.94210 -0.00001 -0.00000 -0.00000 -0.00000 1.94209
A35 2.23186 0.00001 0.00000 0.00000 0.00001 2.23187
A36 2.10923 0.00001 -0.00000 -0.00000 -0.00001 2.10922
A37 1.94560 0.00000 -0.00000 0.00000 0.00000 1.94560
A38 2.24560 -0.00000 0.00000 -0.00002 -0.00001 2.24559
A39 2.09198 0.00000 -0.00000 0.00001 0.00001 2.09199
A40 1.60130 0.00000 -0.00000 0.00000 0.00000 1.60130
A41 1.96299 -0.00000 0.00001 -0.00000 0.00001 1.96301
A42 2.07522 0.00000 -0.00000 -0.00000 -0.00000 2.07522
A43 2.13921 -0.00001 0.00000 -0.00000 -0.00000 2.13921
A44 2.06868 0.00000 -0.00000 0.00001 0.00000 2.06868
A45 2.11188 -0.00000 0.00000 -0.00000 0.00000 2.11188
A46 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045
A47 2.11084 -0.00000 0.00000 -0.00000 0.00000 2.11084
A48 2.09946 0.00000 -0.00000 -0.00000 -0.00000 2.09946
A49 2.00457 -0.00000 0.00000 0.00000 0.00000 2.00458
A50 2.17915 0.00000 0.00000 -0.00000 -0.00000 2.17915
A51 2.10506 -0.00000 0.00000 -0.00001 -0.00001 2.10505
A52 2.09149 0.00000 -0.00000 0.00000 0.00000 2.09149
A53 2.08656 0.00000 0.00000 0.00000 0.00001 2.08656
A54 2.11057 -0.00000 0.00000 -0.00000 -0.00000 2.11057
A55 2.11290 0.00000 -0.00000 0.00001 0.00001 2.11291
A56 2.05963 -0.00000 0.00000 -0.00001 -0.00001 2.05963
A57 2.06141 -0.00000 0.00000 -0.00002 -0.00002 2.06139
A58 2.07069 0.00000 -0.00000 0.00001 0.00001 2.07070
A59 2.11468 0.00000 -0.00000 0.00001 0.00001 2.11469
A60 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757
A61 1.94421 0.00000 -0.00000 0.00001 0.00000 1.94422
A62 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692
A63 1.94486 -0.00000 0.00000 -0.00000 0.00000 1.94486
A64 1.91203 -0.00000 0.00000 -0.00001 -0.00000 1.91203
A65 1.90323 -0.00000 0.00000 -0.00000 -0.00000 1.90323
A66 1.91174 0.00000 -0.00000 -0.00000 -0.00000 1.91174
A67 1.89217 -0.00000 0.00001 -0.00000 0.00000 1.89218
A68 1.96062 0.00001 -0.00001 0.00004 0.00003 1.96065
A69 1.94840 -0.00001 0.00001 -0.00007 -0.00006 1.94833
A70 1.91858 -0.00000 -0.00000 0.00002 0.00002 1.91860
A71 1.85781 0.00000 0.00001 0.00001 0.00002 1.85782
A72 1.88356 0.00000 -0.00001 0.00000 -0.00000 1.88355
A73 1.73444 0.00001 -0.00002 0.00004 0.00002 1.73446
A74 2.06122 0.00000 -0.00000 0.00000 0.00000 2.06122
A75 1.97820 -0.00000 0.00000 -0.00002 -0.00002 1.97818
A76 2.24368 0.00000 -0.00000 0.00001 0.00001 2.24369
A77 2.66214 -0.00001 0.00001 -0.00009 -0.00008 2.66207
A78 3.08466 0.00000 -0.00007 0.00013 0.00007 3.08472
A79 2.23313 -0.00001 -0.00011 0.00026 0.00015 2.23328
A80 3.60142 -0.00001 -0.00006 -0.00003 -0.00009 3.60132
D1 0.01980 -0.00017 -0.00000 -0.00000 -0.00001 0.01979
D2 -3.13999 -0.00011 -0.00001 0.00001 0.00000 -3.13998
D3 -3.13382 -0.00011 0.00000 -0.00001 -0.00001 -3.13383
D4 -0.01042 -0.00005 0.00000 0.00000 0.00000 -0.01042
D5 -0.00616 -0.00008 0.00001 -0.00000 0.00000 -0.00616
D6 3.13219 0.00003 0.00001 -0.00000 0.00000 3.13219
D7 -3.13568 -0.00014 -0.00000 0.00000 0.00000 -3.13567
D8 0.00267 -0.00003 -0.00000 0.00001 0.00000 0.00268
D9 -0.02199 0.00042 -0.00000 0.00001 0.00001 -0.02198
D10 -3.09537 -0.00047 -0.00002 0.00002 0.00000 -3.09537
D11 3.13737 0.00036 0.00000 -0.00000 -0.00000 3.13737
D12 0.06399 -0.00053 -0.00001 0.00001 -0.00001 0.06398
D13 0.01053 -0.00042 0.00001 -0.00001 -0.00000 0.01053
D14 -3.12965 -0.00037 0.00000 0.00000 0.00001 -3.12965
D15 3.08338 0.00048 0.00002 -0.00002 0.00000 3.08338
D16 -0.05681 0.00054 0.00002 -0.00000 0.00001 -0.05680
D17 2.07018 0.00117 -0.00031 0.00021 -0.00011 2.07007
D18 -1.55652 0.00266 -0.00000 0.00000 0.00000 -1.55652
D19 -1.00310 0.00027 -0.00033 0.00022 -0.00011 -1.00321
D20 1.65338 0.00176 -0.00001 0.00001 -0.00000 1.65337
D21 0.00317 0.00017 -0.00001 0.00001 -0.00000 0.00317
D22 -3.14027 0.00011 -0.00001 0.00001 -0.00000 -3.14027
D23 -3.13984 0.00011 -0.00000 -0.00001 -0.00001 -3.13985
D24 -0.00010 0.00006 -0.00000 -0.00001 -0.00001 -0.00011
D25 -0.00537 0.00008 0.00000 0.00000 0.00000 -0.00536
D26 3.13947 -0.00003 0.00000 0.00000 0.00000 3.13947
D27 3.13809 0.00014 0.00000 -0.00000 0.00000 3.13809
D28 -0.00026 0.00003 0.00000 -0.00000 -0.00000 -0.00026
D29 -2.94839 -0.00066 -0.00011 0.00011 -0.00000 -2.94840
D30 0.24040 -0.00066 -0.00007 0.00013 0.00006 0.24046
D31 -0.30053 0.00066 0.00021 -0.00009 0.00012 -0.30041
D32 2.88827 0.00067 0.00025 -0.00007 0.00018 2.88845
D33 0.17500 -0.00043 0.00054 0.00011 0.00066 0.17565
D34 3.08369 0.00044 -0.00024 0.00003 -0.00021 3.08348
D35 -3.01345 -0.00044 0.00050 0.00009 0.00059 -3.01286
D36 -0.10476 0.00043 -0.00028 0.00001 -0.00028 -0.10504
D37 1.51160 0.00001 0.00013 -0.00009 0.00004 1.51164
D38 -0.92303 -0.00002 0.00023 -0.00021 0.00002 -0.92301
D39 1.57540 -0.00163 -0.00000 0.00000 0.00000 1.57540
D40 -1.63378 -0.00102 -0.00007 -0.00005 -0.00012 -1.63390
D41 -1.79471 -0.00076 -0.00076 -0.00007 -0.00084 -1.79555
D42 1.27929 -0.00014 -0.00083 -0.00012 -0.00096 1.27834
D43 3.09135 0.00030 -0.00007 -0.00002 -0.00009 3.09126
D44 -0.05945 0.00034 -0.00008 -0.00002 -0.00010 -0.05955
D45 0.01086 -0.00026 -0.00001 0.00003 0.00002 0.01088
D46 -3.13994 -0.00022 -0.00002 0.00003 0.00001 -3.13993
D47 -3.08758 -0.00030 0.00010 -0.00002 0.00008 -3.08750
D48 0.05108 -0.00033 0.00006 0.00004 0.00009 0.05118
D49 -0.00731 0.00025 0.00004 -0.00006 -0.00003 -0.00733
D50 3.13135 0.00022 -0.00001 -0.00001 -0.00002 3.13134
D51 -0.00928 0.00014 -0.00002 0.00002 -0.00000 -0.00929
D52 3.13804 0.00005 0.00000 0.00001 0.00002 3.13806
D53 -3.14154 0.00010 -0.00002 0.00002 0.00000 -3.14154
D54 0.00578 0.00002 0.00001 0.00001 0.00002 0.00580
D55 0.00177 -0.00015 -0.00004 0.00006 0.00002 0.00179
D56 -3.13713 -0.00012 -0.00000 0.00001 0.00001 -3.13712
D57 0.00443 0.00000 0.00004 -0.00004 -0.00001 0.00442
D58 3.14086 0.00008 0.00001 -0.00004 -0.00003 3.14083
D59 2.94534 -0.00000 -0.00007 -0.00004 -0.00011 2.94523
D60 -0.20993 -0.00001 -0.00007 -0.00007 -0.00014 -0.21007
D61 3.13292 -0.00000 -0.00000 -0.00002 -0.00002 3.13291
D62 -0.01433 -0.00000 -0.00000 -0.00002 -0.00002 -0.01435
D63 0.00445 0.00000 -0.00001 0.00002 0.00001 0.00446
D64 3.14039 0.00000 -0.00001 0.00001 0.00000 3.14039
D65 -3.13690 0.00000 0.00000 0.00000 0.00001 -3.13689
D66 0.00336 -0.00000 0.00001 -0.00003 -0.00002 0.00335
D67 -0.00894 -0.00000 0.00001 -0.00003 -0.00002 -0.00896
D68 3.13132 -0.00000 0.00002 -0.00006 -0.00004 3.13128
D69 0.00141 -0.00000 -0.00000 0.00001 0.00001 0.00142
D70 -3.12664 0.00000 -0.00001 0.00002 0.00001 -3.12664
D71 -3.13436 -0.00000 -0.00000 0.00002 0.00002 -3.13435
D72 0.02077 0.00000 -0.00001 0.00003 0.00001 0.02078
D73 0.00769 0.00000 -0.00000 0.00001 0.00001 0.00770
D74 -3.11974 -0.00000 0.00001 -0.00000 0.00000 -3.11974
D75 -3.13243 0.00000 -0.00001 0.00005 0.00004 -3.13240
D76 0.02332 0.00000 -0.00000 0.00003 0.00003 0.02335
D77 -3.12884 0.00000 -0.00001 -0.00006 -0.00007 -3.12891
D78 0.01135 0.00000 -0.00000 -0.00009 -0.00009 0.01126
D79 -0.00282 0.00000 0.00001 -0.00002 -0.00002 -0.00283
D80 -3.12163 0.00000 0.00001 0.00003 0.00003 -3.12159
D81 3.12528 -0.00000 0.00002 -0.00003 -0.00002 3.12526
D82 0.00647 0.00000 0.00002 0.00002 0.00003 0.00650
D83 -0.00173 -0.00000 -0.00000 0.00001 0.00001 -0.00172
D84 3.11731 -0.00000 -0.00000 -0.00004 -0.00004 3.11727
D85 3.12612 0.00000 -0.00001 0.00003 0.00002 3.12614
D86 -0.03802 0.00000 -0.00001 -0.00002 -0.00003 -0.03806
D87 1.04963 0.00000 0.00002 0.00018 0.00020 1.04983
D88 3.12632 0.00000 0.00002 0.00018 0.00020 3.12652
D89 -1.08017 0.00000 0.00002 0.00018 0.00019 -1.07997
D90 -0.73568 0.00000 0.00006 0.00017 0.00024 -0.73544
D91 -2.85933 -0.00000 0.00007 0.00012 0.00019 -2.85913
D92 1.30527 -0.00000 0.00008 0.00014 0.00022 1.30549
D93 2.42905 0.00000 0.00006 0.00022 0.00029 2.42933
D94 0.30540 0.00000 0.00007 0.00017 0.00024 0.30564
D95 -1.81319 0.00000 0.00008 0.00019 0.00027 -1.81292
D96 -2.07594 0.00000 -0.00000 -0.00003 -0.00003 -2.07597
D97 2.09873 0.00000 -0.00000 -0.00006 -0.00007 2.09866
D98 0.07935 -0.00000 -0.00000 -0.00009 -0.00009 0.07925
D99 -1.09109 0.00000 -0.00003 0.00015 0.00012 -1.09097
D100 2.06363 0.00000 -0.00003 0.00012 0.00010 2.06372
D101 0.97055 0.00000 -0.00001 0.00011 0.00010 0.97066
D102 -2.15791 -0.00000 -0.00001 0.00009 0.00008 -2.15784
D103 3.02941 0.00000 -0.00002 0.00015 0.00013 3.02954
D104 -0.09906 -0.00000 -0.00002 0.00012 0.00010 -0.09895
Item Value Threshold Converged?
Maximum Force 0.000023 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000964 0.001800 YES
RMS Displacement 0.000235 0.001200 YES
Predicted change in Energy=-8.158794D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3959 -DE/DX = 0.0 !
! R2 R(1,6) 1.3971 -DE/DX = 0.0 !
! R3 R(1,7) 1.0859 -DE/DX = 0.0 !
! R4 R(2,3) 1.3978 -DE/DX = 0.0 !
! R5 R(2,8) 1.0846 -DE/DX = 0.0 !
! R6 R(3,4) 1.3984 -DE/DX = 0.0 !
! R7 R(3,12) 1.4343 -DE/DX = 0.0 !
! R8 R(4,5) 1.3961 -DE/DX = 0.0 !
! R9 R(4,9) 1.086 -DE/DX = 0.0 !
! R10 R(5,6) 1.3969 -DE/DX = 0.0 !
! R11 R(5,10) 1.0858 -DE/DX = 0.0 !
! R12 R(6,11) 1.0858 -DE/DX = 0.0 !
! R13 R(12,13) 1.0123 -DE/DX = 0.0 !
! R14 R(12,14) 1.3773 -DE/DX = 0.0 !
! R15 R(14,15) 1.3737 -DE/DX = 0.0 !
! R16 R(14,25) 1.2379 -DE/DX = 0.0 !
! R17 R(15,16) 1.0112 -DE/DX = 0.0 !
! R18 R(15,17) 1.423 -DE/DX = 0.0 !
! R19 R(17,18) 1.4337 -DE/DX = 0.0 !
! R20 R(17,19) 1.3706 -DE/DX = 0.0 !
! R21 R(18,20) 1.3644 -DE/DX = 0.0 !
! R22 R(18,21) 1.0833 -DE/DX = 0.0 !
! R23 R(19,22) 1.7309 -DE/DX = 0.0 !
! R24 R(19,23) 1.0808 -DE/DX = 0.0 !
! R25 R(20,22) 1.7399 -DE/DX = 0.0 !
! R26 R(20,24) 1.0808 -DE/DX = 0.0 !
! R27 R(25,26) 1.8353 -DE/DX = 0.0 !
! R28 R(26,27) 0.982 -DE/DX = 0.0 !
! R29 R(27,28) 1.3621 -DE/DX = 0.0 !
! R30 R(28,29) 1.3955 -DE/DX = 0.0 !
! R31 R(28,30) 1.4114 -DE/DX = 0.0 !
! R32 R(29,31) 1.397 -DE/DX = 0.0 !
! R33 R(29,32) 1.0863 -DE/DX = 0.0 !
! R34 R(30,33) 1.3948 -DE/DX = 0.0 !
! R35 R(30,34) 1.3755 -DE/DX = 0.0 !
! R36 R(31,35) 1.3977 -DE/DX = 0.0 !
! R37 R(31,36) 1.0851 -DE/DX = 0.0 !
! R38 R(33,35) 1.4024 -DE/DX = 0.0 !
! R39 R(33,37) 1.0826 -DE/DX = 0.0 !
! R40 R(34,38) 1.4243 -DE/DX = 0.0 !
! R41 R(35,39) 1.5208 -DE/DX = 0.0 !
! R42 R(38,40) 1.0962 -DE/DX = 0.0 !
! R43 R(38,41) 1.0899 -DE/DX = 0.0 !
! R44 R(38,42) 1.0963 -DE/DX = 0.0 !
! R45 R(39,43) 1.1018 -DE/DX = 0.0 !
! R46 R(39,44) 1.4181 -DE/DX = 0.0 !
! R47 R(39,45) 1.5754 -DE/DX = 0.0 !
! R48 R(44,46) 0.9901 -DE/DX = 0.0 !
! R49 R(45,47) 1.2485 -DE/DX = 0.0 !
! R50 R(45,48) 1.2685 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.1964 -DE/DX = 0.0 !
! A2 A(2,1,7) 119.7014 -DE/DX = 0.0 !
! A3 A(6,1,7) 120.0985 -DE/DX = 0.0 !
! A4 A(1,2,3) 119.8049 -DE/DX = 0.0 !
! A5 A(1,2,8) 121.2683 -DE/DX = 0.0 !
! A6 A(3,2,8) 118.9188 -DE/DX = 0.0 !
! A7 A(2,3,4) 120.1235 -DE/DX = 0.0001 !
! A8 A(2,3,12) 119.4886 -DE/DX = 0.0 !
! A9 A(4,3,12) 120.2717 -DE/DX = 0.0 !
! A10 A(3,4,5) 119.8624 -DE/DX = 0.0 !
! A11 A(3,4,9) 119.5406 -DE/DX = 0.0 !
! A12 A(5,4,9) 120.5969 -DE/DX = 0.0 !
! A13 A(4,5,6) 120.1217 -DE/DX = 0.0 !
! A14 A(4,5,10) 119.7012 -DE/DX = 0.0 !
! A15 A(6,5,10) 120.177 -DE/DX = 0.0 !
! A16 A(1,6,5) 119.8796 -DE/DX = 0.0 !
! A17 A(1,6,11) 120.0833 -DE/DX = 0.0 !
! A18 A(5,6,11) 120.0368 -DE/DX = 0.0 !
! A19 A(3,12,13) 115.6004 -DE/DX = -0.0002 !
! A20 A(3,12,14) 121.0165 -DE/DX = 0.0002 !
! A21 A(13,12,14) 117.4556 -DE/DX = 0.0006 !
! A22 A(12,14,15) 114.9002 -DE/DX = 0.0 !
! A23 A(12,14,25) 122.8471 -DE/DX = 0.0 !
! A24 A(15,14,25) 122.1953 -DE/DX = 0.0 !
! A25 A(14,15,16) 119.421 -DE/DX = 0.0002 !
! A26 A(14,15,17) 121.8353 -DE/DX = 0.0001 !
! A27 A(16,15,17) 117.446 -DE/DX = -0.0001 !
! A28 A(15,17,18) 123.3238 -DE/DX = 0.0 !
! A29 A(15,17,19) 123.6292 -DE/DX = 0.0 !
! A30 A(18,17,19) 112.948 -DE/DX = 0.0 !
! A31 A(17,18,20) 112.5528 -DE/DX = 0.0 !
! A32 A(17,18,21) 123.1371 -DE/DX = 0.0 !
! A33 A(20,18,21) 124.3078 -DE/DX = 0.0 !
! A34 A(17,19,22) 111.2739 -DE/DX = 0.0 !
! A35 A(17,19,23) 127.8762 -DE/DX = 0.0 !
! A36 A(22,19,23) 120.8497 -DE/DX = 0.0 !
! A37 A(18,20,22) 111.4745 -DE/DX = 0.0 !
! A38 A(18,20,24) 128.6633 -DE/DX = 0.0 !
! A39 A(22,20,24) 119.8614 -DE/DX = 0.0 !
! A40 A(19,22,20) 91.7477 -DE/DX = 0.0 !
! A41 A(26,27,28) 112.4712 -DE/DX = 0.0 !
! A42 A(27,28,29) 118.9014 -DE/DX = 0.0 !
! A43 A(27,28,30) 122.5675 -DE/DX = 0.0 !
! A44 A(29,28,30) 118.5266 -DE/DX = 0.0 !
! A45 A(28,29,31) 121.0017 -DE/DX = 0.0 !
! A46 A(28,29,32) 118.055 -DE/DX = 0.0 !
! A47 A(31,29,32) 120.9425 -DE/DX = 0.0 !
! A48 A(28,30,33) 120.2902 -DE/DX = 0.0 !
! A49 A(28,30,34) 114.8537 -DE/DX = 0.0 !
! A50 A(33,30,34) 124.856 -DE/DX = 0.0 !
! A51 A(29,31,35) 120.6111 -DE/DX = 0.0 !
! A52 A(29,31,36) 119.8334 -DE/DX = 0.0 !
! A53 A(35,31,36) 119.5509 -DE/DX = 0.0 !
! A54 A(30,33,35) 120.9266 -DE/DX = 0.0 !
! A55 A(30,33,37) 121.0604 -DE/DX = 0.0 !
! A56 A(35,33,37) 118.0083 -DE/DX = 0.0 !
! A57 A(30,34,38) 118.1101 -DE/DX = 0.0 !
! A58 A(31,35,33) 118.6418 -DE/DX = 0.0 !
! A59 A(31,35,39) 121.1621 -DE/DX = 0.0 !
! A60 A(33,35,39) 120.1832 -DE/DX = 0.0 !
! A61 A(34,38,40) 111.3953 -DE/DX = 0.0 !
! A62 A(34,38,41) 105.8208 -DE/DX = 0.0 !
! A63 A(34,38,42) 111.4323 -DE/DX = 0.0 !
! A64 A(40,38,41) 109.551 -DE/DX = 0.0 !
! A65 A(40,38,42) 109.0473 -DE/DX = 0.0 !
! A66 A(41,38,42) 109.5349 -DE/DX = 0.0 !
! A67 A(35,39,43) 108.4136 -DE/DX = 0.0 !
! A68 A(35,39,44) 112.3351 -DE/DX = 0.0 !
! A69 A(35,39,45) 111.6349 -DE/DX = 0.0 !
! A70 A(43,39,44) 109.9265 -DE/DX = 0.0 !
! A71 A(43,39,45) 106.4444 -DE/DX = 0.0 !
! A72 A(44,39,45) 107.9198 -DE/DX = 0.0 !
! A73 A(39,44,46) 99.3761 -DE/DX = 0.0 !
! A74 A(39,45,47) 118.0991 -DE/DX = 0.0 !
! A75 A(39,45,48) 113.3423 -DE/DX = 0.0 !
! A76 A(47,45,48) 128.5535 -DE/DX = 0.0 !
! A77 L(14,25,26,1,-1) 152.5296 -DE/DX = 0.0 !
! A78 L(25,26,27,11,-1) 176.7379 -DE/DX = 0.0 !
! A79 L(14,25,26,1,-2) 127.9487 -DE/DX = 0.0 !
! A80 L(25,26,27,11,-2) 206.3459 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 1.1345 -DE/DX = -0.0002 !
! D2 D(6,1,2,8) -179.908 -DE/DX = -0.0001 !
! D3 D(7,1,2,3) -179.5546 -DE/DX = -0.0001 !
! D4 D(7,1,2,8) -0.5971 -DE/DX = -0.0001 !
! D5 D(2,1,6,5) -0.3528 -DE/DX = -0.0001 !
! D6 D(2,1,6,11) 179.4612 -DE/DX = 0.0 !
! D7 D(7,1,6,5) -179.661 -DE/DX = -0.0001 !
! D8 D(7,1,6,11) 0.153 -DE/DX = 0.0 !
! D9 D(1,2,3,4) -1.2598 -DE/DX = 0.0004 !
! D10 D(1,2,3,12) -177.3518 -DE/DX = -0.0005 !
! D11 D(8,2,3,4) 179.7582 -DE/DX = 0.0004 !
! D12 D(8,2,3,12) 3.6662 -DE/DX = -0.0005 !
! D13 D(2,3,4,5) 0.6035 -DE/DX = -0.0004 !
! D14 D(2,3,4,9) -179.3159 -DE/DX = -0.0004 !
! D15 D(12,3,4,5) 176.6646 -DE/DX = 0.0005 !
! D16 D(12,3,4,9) -3.2547 -DE/DX = 0.0005 !
! D17 D(2,3,12,13) 118.6127 -DE/DX = 0.0012 !
! D18 D(2,3,12,14) -89.1823 -DE/DX = 0.0027 !
! D19 D(4,3,12,13) -57.4734 -DE/DX = 0.0003 !
! D20 D(4,3,12,14) 94.7316 -DE/DX = 0.0018 !
! D21 D(3,4,5,6) 0.1818 -DE/DX = 0.0002 !
! D22 D(3,4,5,10) -179.9244 -DE/DX = 0.0001 !
! D23 D(9,4,5,6) -179.8997 -DE/DX = 0.0001 !
! D24 D(9,4,5,10) -0.0059 -DE/DX = 0.0001 !
! D25 D(4,5,6,1) -0.3075 -DE/DX = 0.0001 !
! D26 D(4,5,6,11) 179.8784 -DE/DX = 0.0 !
! D27 D(10,5,6,1) 179.7993 -DE/DX = 0.0001 !
! D28 D(10,5,6,11) -0.0149 -DE/DX = 0.0 !
! D29 D(3,12,14,15) -168.9306 -DE/DX = -0.0007 !
! D30 D(3,12,14,25) 13.7737 -DE/DX = -0.0007 !
! D31 D(13,12,14,15) -17.2188 -DE/DX = 0.0007 !
! D32 D(13,12,14,25) 165.4854 -DE/DX = 0.0007 !
! D33 D(12,14,15,16) 10.0265 -DE/DX = -0.0004 !
! D34 D(12,14,15,17) 176.6822 -DE/DX = 0.0004 !
! D35 D(25,14,15,16) -172.6582 -DE/DX = -0.0004 !
! D36 D(25,14,15,17) -6.0025 -DE/DX = 0.0004 !
! D37 D(12,14,27,28) 86.6083 -DE/DX = 0.0 !
! D38 D(15,14,27,28) -52.8857 -DE/DX = 0.0 !
! D39 D(14,15,17,18) 90.2638 -DE/DX = -0.0016 !
! D40 D(14,15,17,19) -93.6088 -DE/DX = -0.001 !
! D41 D(16,15,17,18) -102.8293 -DE/DX = -0.0008 !
! D42 D(16,15,17,19) 73.2982 -DE/DX = -0.0001 !
! D43 D(15,17,18,20) 177.1213 -DE/DX = 0.0003 !
! D44 D(15,17,18,21) -3.4063 -DE/DX = 0.0003 !
! D45 D(19,17,18,20) 0.6224 -DE/DX = -0.0003 !
! D46 D(19,17,18,21) -179.9052 -DE/DX = -0.0002 !
! D47 D(15,17,19,22) -176.9053 -DE/DX = -0.0003 !
! D48 D(15,17,19,23) 2.9268 -DE/DX = -0.0003 !
! D49 D(18,17,19,22) -0.4188 -DE/DX = 0.0003 !
! D50 D(18,17,19,23) 179.4134 -DE/DX = 0.0002 !
! D51 D(17,18,20,22) -0.532 -DE/DX = 0.0001 !
! D52 D(17,18,20,24) 179.7964 -DE/DX = 0.0001 !
! D53 D(21,18,20,22) -179.9972 -DE/DX = 0.0001 !
! D54 D(21,18,20,24) 0.3313 -DE/DX = 0.0 !
! D55 D(17,19,22,20) 0.1013 -DE/DX = -0.0001 !
! D56 D(23,19,22,20) -179.7443 -DE/DX = -0.0001 !
! D57 D(18,20,22,19) 0.2537 -DE/DX = 0.0 !
! D58 D(24,20,22,19) 179.958 -DE/DX = 0.0001 !
! D59 D(26,27,28,29) 168.7557 -DE/DX = 0.0 !
! D60 D(26,27,28,30) -12.0281 -DE/DX = 0.0 !
! D61 D(27,28,29,31) 179.5033 -DE/DX = 0.0 !
! D62 D(27,28,29,32) -0.8208 -DE/DX = 0.0 !
! D63 D(30,28,29,31) 0.2551 -DE/DX = 0.0 !
! D64 D(30,28,29,32) 179.931 -DE/DX = 0.0 !
! D65 D(27,28,30,33) -179.7312 -DE/DX = 0.0 !
! D66 D(27,28,30,34) 0.1926 -DE/DX = 0.0 !
! D67 D(29,28,30,33) -0.5121 -DE/DX = 0.0 !
! D68 D(29,28,30,34) 179.4117 -DE/DX = 0.0 !
! D69 D(28,29,31,35) 0.0809 -DE/DX = 0.0 !
! D70 D(28,29,31,36) -179.1435 -DE/DX = 0.0 !
! D71 D(32,29,31,35) -179.5857 -DE/DX = 0.0 !
! D72 D(32,29,31,36) 1.1899 -DE/DX = 0.0 !
! D73 D(28,30,33,35) 0.4405 -DE/DX = 0.0 !
! D74 D(28,30,33,37) -178.7482 -DE/DX = 0.0 !
! D75 D(34,30,33,35) -179.4752 -DE/DX = 0.0 !
! D76 D(34,30,33,37) 1.3361 -DE/DX = 0.0 !
! D77 D(28,30,34,38) -179.2696 -DE/DX = 0.0 !
! D78 D(33,30,34,38) 0.6503 -DE/DX = 0.0 !
! D79 D(29,31,35,33) -0.1614 -DE/DX = 0.0 !
! D80 D(29,31,35,39) -178.8561 -DE/DX = 0.0 !
! D81 D(36,31,35,33) 179.0652 -DE/DX = 0.0 !
! D82 D(36,31,35,39) 0.3705 -DE/DX = 0.0 !
! D83 D(30,33,35,31) -0.0992 -DE/DX = 0.0 !
! D84 D(30,33,35,39) 178.6086 -DE/DX = 0.0 !
! D85 D(37,33,35,31) 179.1136 -DE/DX = 0.0 !
! D86 D(37,33,35,39) -2.1785 -DE/DX = 0.0 !
! D87 D(30,34,38,40) 60.1394 -DE/DX = 0.0 !
! D88 D(30,34,38,41) 179.1248 -DE/DX = 0.0 !
! D89 D(30,34,38,42) -61.8891 -DE/DX = 0.0 !
! D90 D(31,35,39,43) -42.1512 -DE/DX = 0.0 !
! D91 D(31,35,39,44) -163.8273 -DE/DX = 0.0 !
! D92 D(31,35,39,45) 74.7863 -DE/DX = 0.0 !
! D93 D(33,35,39,43) 139.1741 -DE/DX = 0.0 !
! D94 D(33,35,39,44) 17.4979 -DE/DX = 0.0 !
! D95 D(33,35,39,45) -103.8884 -DE/DX = 0.0 !
! D96 D(35,39,44,46) -118.9426 -DE/DX = 0.0 !
! D97 D(43,39,44,46) 120.2483 -DE/DX = 0.0 !
! D98 D(45,39,44,46) 4.5461 -DE/DX = 0.0 !
! D99 D(35,39,45,47) -62.515 -DE/DX = 0.0 !
! D100 D(35,39,45,48) 118.237 -DE/DX = 0.0 !
! D101 D(43,39,45,47) 55.6087 -DE/DX = 0.0 !
! D102 D(43,39,45,48) -123.6394 -DE/DX = 0.0 !
! D103 D(44,39,45,47) 173.5724 -DE/DX = 0.0 !
! D104 D(44,39,45,48) -5.6756 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Largest change from initial coordinates is atom 7 0.995 Angstoms.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Thu Oct 20 16:53:20 2022, MaxMem= 27487764480 cpu:
8.9 elap: 1.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.429500 1.453060 -0.485581
2 6 0 3.159540 1.009268 -0.858042
3 6 0 2.539115 -0.010678 -0.131062
4 6 0 3.199068 -0.603326 0.950079
5 6 0 4.474804 -0.165590 1.310421
6 6 0 5.090304 0.864798 0.595641
7 1 0 4.906891 2.250509 -1.047099
8 1 0 2.631456 1.452457 -1.695351
9 1 0 2.712726 -1.402618 1.501370
10 1 0 4.985330 -0.628430 2.149539
11 1 0 6.081773 1.205523 0.878336
12 7 0 1.259132 -0.500865 -0.553672
13 1 0 1.228096 -1.480070 -0.808360
14 6 0 0.093343 0.074123 -0.098388
15 7 0 -1.050029 -0.630960 -0.385902
16 1 0 -0.975269 -1.568230 -0.758030
17 6 0 -2.328411 -0.208061 0.074424
18 6 0 -3.184723 0.666433 -0.672218
19 6 0 -2.901407 -0.652137 1.237572
20 6 0 -4.382760 0.878458 -0.054699
21 1 0 -2.897757 1.111355 -1.617310
22 16 0 -4.491167 0.000749 1.443694
23 1 0 -2.477833 -1.322018 1.972351
24 1 0 -5.212526 1.488651 -0.382162
25 8 0 0.065657 1.168031 0.480362
26 1 0 0.534521 2.733564 -0.354759
27 8 0 0.778962 3.684544 -0.365783
28 6 0 0.518508 4.275171 -1.565233
29 6 0 0.588513 5.665596 -1.661697
30 6 0 0.195282 3.534651 -2.722466
31 6 0 0.339974 6.316254 -2.872624
32 1 0 0.836768 6.228028 -0.766069
33 6 0 -0.057436 4.188510 -3.928303
34 8 0 0.159430 2.171154 -2.545021
35 6 0 0.012685 5.586250 -4.018782
36 1 0 0.413284 7.397350 -2.929499
37 1 0 -0.326079 3.634257 -4.818634
38 6 0 -0.144391 1.355482 -3.672349
39 6 0 -0.235096 6.279694 -5.349362
40 1 0 0.588965 1.493802 -4.475297
41 1 0 -0.103695 0.326824 -3.314439
42 1 0 -1.146540 1.568498 -4.062496
43 1 0 -0.837249 7.183522 -5.163949
44 8 0 -0.898267 5.439557 -6.279657
45 6 0 1.109627 6.767367 -6.009468
46 1 0 -0.210623 5.412744 -6.991528
47 8 0 1.788880 7.619206 -5.399799
48 8 0 1.343576 6.225837 -7.132495
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395878 0.000000
3 C 2.416975 1.397754 0.000000
4 C 2.793529 2.423081 1.398440 0.000000
5 C 2.418203 2.795075 2.418421 1.396052 0.000000
6 C 1.397052 2.421139 2.793407 2.420287 1.396944
7 H 1.085878 2.151664 3.399773 3.879401 3.403254
8 H 2.167142 1.084608 2.143896 3.398047 3.879519
9 H 3.879456 3.403477 2.152317 1.085964 2.161393
10 H 3.403733 3.880864 3.400988 2.151759 1.085806
11 H 2.156745 3.404845 3.879234 3.403979 2.156154
12 N 3.724740 2.446363 1.434308 2.456648 3.731997
13 H 4.353898 3.151150 2.082455 2.783077 4.093679
14 C 4.566579 3.294410 2.447460 3.347200 4.608623
15 N 5.863302 4.542437 3.651253 4.454260 5.798091
16 H 6.197898 4.873412 3.894862 4.612349 5.995763
17 C 6.981568 5.698157 4.875859 5.610350 6.914711
18 C 7.657023 6.356236 5.789098 6.707974 7.955594
19 C 7.819418 6.624722 5.646584 6.107440 7.392599
20 C 8.841479 7.586090 6.979165 7.790338 9.022750
21 H 7.422012 6.105551 5.746953 6.833950 8.034727
22 S 9.241732 8.052852 7.204503 7.729701 8.968504
23 H 7.839243 6.725027 5.595867 5.812810 7.079169
24 H 9.642646 8.399272 7.899303 8.769615 9.972248
25 O 4.478550 3.374706 2.807346 3.629959 4.680611
26 H 4.102154 3.180757 3.405776 4.465115 5.167568
27 O 4.280221 3.614771 4.099744 5.096492 5.593965
28 C 4.942248 4.259260 4.950576 6.108348 6.606211
29 C 5.820815 5.379352 6.194173 7.275695 7.611798
30 C 5.221616 4.317460 4.977779 6.295487 6.947680
31 C 6.787699 6.338186 7.237573 8.406430 8.752657
32 H 5.982200 5.713072 6.497898 7.429201 7.643656
33 C 6.282326 5.466537 6.228508 7.573977 8.181909
34 O 4.794835 3.632704 4.031190 5.399339 6.240774
35 C 7.005357 6.390755 7.267931 8.552980 9.021895
36 H 7.578741 7.255374 8.199347 9.317861 9.574494
37 H 6.793269 5.892911 6.593044 7.978836 8.663292
38 C 5.575436 4.353866 4.648475 6.031790 6.962659
39 C 8.289223 7.711868 8.631088 9.942454 10.396036
40 H 5.537979 4.463986 4.993890 6.375366 7.164347
41 H 5.460833 4.141053 4.151174 5.473530 6.526443
42 H 6.625697 5.396628 5.615517 6.980475 7.967108
43 H 9.080967 8.522710 9.406716 10.691501 11.142030
44 O 8.823184 8.092415 8.906508 10.274905 10.858032
45 C 8.353248 7.993438 9.085208 10.350274 10.628786
46 H 8.918362 8.268509 9.167364 10.530346 11.045062
47 O 8.315273 8.136188 9.302558 10.484255 10.622820
48 O 8.745502 8.359371 9.452170 10.742827 11.042544
6 7 8 9 10
6 C 0.000000
7 H 2.156949 0.000000
8 H 3.411733 2.496942 0.000000
9 H 3.407990 4.965319 4.286849 0.000000
10 H 2.157625 4.302666 4.965278 2.486809 0.000000
11 H 1.085827 2.485889 4.311557 4.305932 2.486267
12 N 4.226564 4.595615 2.646161 2.673816 4.605234
13 H 4.731414 5.244783 3.369850 2.746812 4.857084
14 C 5.106512 5.367211 3.300320 3.406047 5.429392
15 N 6.395655 6.650183 4.428162 4.279670 6.546298
16 H 6.674071 7.018984 4.797039 4.328235 6.698202
17 C 7.513989 7.723469 5.521748 5.373658 7.614041
18 C 8.373941 8.253729 5.957564 6.617050 8.740066
19 C 8.159695 8.637974 6.606355 5.670211 7.939324
20 C 9.495371 9.442722 7.226371 7.613841 9.741174
21 H 8.292590 7.907929 5.540274 6.893746 8.908370
22 S 9.657658 9.979427 7.917880 7.339539 9.523554
23 H 7.997137 8.741520 6.874197 5.212506 7.497417
24 H 10.367912 10.169817 7.953228 8.643885 10.718573
25 O 5.035109 5.190611 3.376085 3.828533 5.496964
26 H 5.015048 4.453122 2.799207 5.029691 6.114263
27 O 5.240512 4.422719 3.190877 5.753687 6.528562
28 C 6.099290 4.860620 3.528342 6.815858 7.602455
29 C 6.957683 5.539759 4.682444 8.029751 8.571597
30 C 6.488388 5.162861 3.365329 6.968137 8.000764
31 C 8.019531 6.381188 5.503943 9.183831 9.748338
32 H 6.979331 5.697854 5.185610 8.178463 8.527740
33 C 7.616585 6.058196 4.438717 8.271388 9.250544
34 O 5.990312 4.978800 2.710974 5.971971 7.291493
35 C 8.328699 6.626562 5.417060 9.306265 10.069639
36 H 8.773561 7.087024 6.464145 10.117285 10.541033
37 H 8.143800 6.597212 4.823087 8.634054 9.743562
38 C 6.771894 5.762678 3.409290 6.522085 8.009015
39 C 9.644897 7.822009 6.698592 10.707011 11.454629
40 H 6.809708 5.565037 3.449868 6.972816 8.229237
41 H 6.523478 5.826437 3.371876 5.840823 7.527665
42 H 7.816115 6.797189 4.459832 7.394462 9.000872
43 H 10.403607 8.618481 7.543753 11.434623 12.182616
44 O 10.201036 8.440945 7.026506 10.972648 11.936855
45 C 9.711518 7.710145 7.012549 11.212995 11.674257
46 H 10.312554 8.457240 7.197970 11.274947 12.126533
47 O 9.615962 7.582275 7.243043 11.396180 11.628985
48 O 10.124367 8.095214 7.348901 11.602221 12.099566
11 12 13 14 15
11 H 0.000000
12 N 5.312276 0.000000
13 H 5.797891 1.012261 0.000000
14 C 6.172143 1.377301 2.051156 0.000000
15 N 7.472186 2.318899 2.467653 1.373719 0.000000
16 H 7.757141 2.484668 2.205702 2.067457 1.011209
17 C 8.565961 3.653861 3.878925 2.444255 1.423027
18 C 9.410780 4.596138 4.909071 3.380211 2.514384
19 C 9.180276 4.532276 4.682318 3.358686 2.462461
20 C 10.511135 5.829446 6.132892 4.548006 3.673572
21 H 9.320357 4.583699 4.938880 3.511360 2.822432
22 S 10.656367 6.107948 6.322542 4.837472 3.948153
23 H 8.991784 4.584756 4.635865 3.584427 2.842102
24 H 11.367946 6.772735 7.104686 5.498515 4.671097
25 O 6.029381 2.297569 3.166150 1.237883 2.287255
26 H 5.884508 3.320566 4.294358 2.707950 3.719112
27 O 5.984411 4.217050 5.202964 3.684659 4.687130
28 C 6.807619 4.937843 5.848005 4.470034 5.284056
29 C 7.517973 6.301006 7.224803 5.826980 6.630165
30 C 7.282951 4.703278 5.466070 4.344126 4.935853
31 C 8.553218 7.259167 8.113730 6.835307 7.508640
32 H 7.445784 6.745480 7.718141 6.234503 7.123921
33 C 8.348167 5.925515 6.596927 5.623092 6.063097
34 O 6.908398 3.509202 4.182042 3.223030 3.738507
35 C 8.944628 7.114322 7.856011 6.764580 7.278796
36 H 9.217923 8.291068 9.163609 7.857939 8.547803
37 H 8.911497 6.148335 6.682372 5.927157 6.193973
38 C 7.713387 3.891278 4.257524 3.804155 3.945487
39 C 10.219308 8.438443 9.109092 8.135706 8.547350
40 H 7.675639 4.450501 4.764329 4.628009 4.891224
41 H 7.524061 3.188134 3.364367 3.231975 3.223233
42 H 8.763109 4.730894 5.051937 4.414138 4.285356
43 H 10.959861 9.203220 9.914365 8.778922 9.161940
44 O 10.857480 8.528181 9.074015 8.244953 8.462302
45 C 10.153728 9.089293 9.751194 8.987392 9.540642
46 H 10.919235 8.864363 9.370825 8.724026 8.992511
47 O 9.948831 9.471068 10.207478 9.375931 10.062992
48 O 10.574851 9.409387 9.969405 9.427902 9.912696
16 17 18 19 20
16 H 0.000000
17 C 2.091419 0.000000
18 C 3.143687 1.433695 0.000000
19 C 2.920901 1.370563 2.337989 0.000000
20 C 4.253463 2.327561 1.364396 2.491403 0.000000
21 H 3.408004 2.219678 1.083284 3.355632 2.168232
22 S 4.435180 2.568271 2.574299 1.730920 1.739915
23 H 3.126227 2.205755 3.383397 1.080767 3.546798
24 H 5.238334 3.377191 2.207297 3.542285 1.080778
25 O 3.178720 2.791053 3.484969 3.562281 4.489827
26 H 4.576846 4.127195 4.266918 5.079773 5.264134
27 O 5.551830 5.000192 4.991362 5.909540 5.883389
28 C 6.085086 5.558128 5.247321 6.620415 6.151568
29 C 7.455887 6.783981 6.340978 7.778113 7.086091
30 C 5.591832 5.310321 4.884119 6.542215 5.927125
31 C 8.268401 7.640161 7.013255 8.715431 7.733986
32 H 8.004073 7.221359 6.863857 8.082401 7.507824
33 C 6.635745 6.364667 5.725997 7.629306 6.683538
34 O 4.296961 4.325680 4.117637 5.625630 5.338938
35 C 7.924338 7.470549 6.754813 8.662486 7.562883
36 H 9.328718 8.624541 7.959033 9.651212 8.588507
37 H 6.631427 6.535653 5.845733 7.853861 6.837117
38 C 4.210903 4.610089 4.326568 5.978210 5.592738
39 C 9.122395 8.711508 7.879383 9.927094 8.626119
40 H 5.063689 5.666338 5.421132 7.030265 6.681196
41 H 3.299409 4.088992 4.073009 5.431976 5.407458
42 H 4.559374 4.654792 4.057327 6.008453 5.197280
43 H 9.799201 9.181482 8.255830 10.326556 8.856010
44 O 8.922072 8.620629 7.710640 9.880791 8.467315
45 C 10.070083 9.873725 9.173280 11.120118 10.015230
46 H 9.390163 9.273949 8.444313 10.570770 9.278258
47 O 10.658120 10.401217 9.768716 11.596060 10.587583
48 O 10.332392 10.335290 9.651303 11.635482 10.558437
21 22 23 24 25
21 H 0.000000
22 S 3.625210 0.000000
23 H 4.356983 2.466315 0.000000
24 H 2.650679 2.463324 4.574073 0.000000
25 O 3.631151 4.801583 3.859497 5.357794 0.000000
26 H 4.000766 5.996687 5.562146 5.880401 1.835254
27 O 4.658957 6.679732 6.413989 6.381234 2.749110
28 C 4.656534 7.240246 7.267811 6.481443 3.747512
29 C 5.735604 8.218095 8.451954 7.261965 5.008980
30 C 4.081743 7.197788 7.264577 6.237590 3.984444
31 C 6.256971 9.047438 9.474018 7.767780 6.149957
32 H 6.391528 8.488165 8.688425 7.694351 5.267995
33 C 4.782990 8.127341 8.428640 6.814639 5.345538
34 O 3.366038 6.499889 6.289997 5.831096 3.188729
35 C 5.853411 9.017824 9.477369 7.570875 6.306010
36 H 7.224858 9.893844 10.412208 8.547010 7.110022
37 H 4.819444 8.352670 8.678260 6.939977 5.857908
38 C 3.444388 6.848625 6.669078 6.043927 4.162243
39 C 6.908669 10.182578 10.789967 8.508935 7.759203
40 H 4.524554 7.941751 7.675042 7.100076 4.993850
41 H 3.361922 6.480438 6.025393 6.004019 3.890607
42 H 3.042150 6.630422 6.822522 5.484841 4.718830
43 H 7.327725 10.421338 11.223302 8.627867 8.298169
44 O 6.668491 10.106420 10.784691 8.306801 8.054374
45 C 8.206135 11.519793 11.917108 9.975020 8.634832
46 H 7.389510 10.897968 11.438898 9.170673 8.597851
47 O 8.867013 12.013046 12.349046 10.572610 8.897384
48 O 8.635051 12.097396 12.428657 10.535199 9.228763
26 27 28 29 30
26 H 0.000000
27 O 0.981955 0.000000
28 C 1.960115 1.362114 0.000000
29 C 3.210577 2.374916 1.395524 0.000000
30 C 2.522470 2.432509 1.411394 2.412631 0.000000
31 C 4.383282 3.660992 2.430467 1.396951 2.789409
32 H 3.531545 2.575438 2.133918 1.086329 3.390173
33 C 3.903524 3.693926 2.433788 2.781463 1.394792
34 O 2.292214 2.724563 2.348576 3.629806 1.375461
35 C 4.672814 4.189041 2.827488 2.427699 2.433688
36 H 5.328685 4.526730 3.408856 2.153370 3.874382
37 H 4.634443 4.588194 3.421801 3.863815 2.162328
38 C 3.656013 4.148552 3.661141 4.812166 2.401340
39 C 6.173605 5.709568 4.348065 3.828096 3.823751
40 H 4.303349 4.660853 4.026097 5.031919 2.718909
41 H 3.867742 4.554991 4.363061 5.631447 3.275664
42 H 4.234461 4.674494 4.041632 5.055735 2.731652
43 H 6.694190 6.154460 4.821550 4.074637 4.510125
44 O 6.669310 6.392736 5.058542 4.856662 4.180685
45 C 6.969795 6.439279 5.129493 4.515371 4.700092
46 H 7.195828 6.918558 5.591993 5.395336 4.681547
47 O 7.134097 6.468602 5.244075 4.385303 5.137243
48 O 7.667349 7.250197 5.956530 5.551002 5.292393
31 32 33 34 35
31 C 0.000000
32 H 2.166140 0.000000
33 C 2.408254 3.867681 0.000000
34 O 4.161944 4.481259 2.455652 0.000000
35 C 1.397749 3.416304 1.402419 3.722416 0.000000
36 H 1.085070 2.495412 3.393500 5.246464 2.151070
37 H 3.379895 4.950065 1.082615 2.746945 2.136539
38 C 5.048111 5.757677 2.845896 1.424253 4.247833
39 C 2.542887 4.707243 2.534565 4.989998 1.520757
40 H 5.087888 6.019359 2.824622 2.090281 4.157960
41 H 6.022070 6.496374 3.910447 2.015638 5.307655
42 H 5.115340 6.042447 2.840531 2.090809 4.181870
43 H 2.718120 4.801734 3.332420 5.742472 2.141278
44 O 3.729573 5.833669 2.793023 5.074316 2.441907
45 C 3.261236 5.278122 3.513372 5.833562 2.561474
46 H 4.252629 6.365379 3.302356 5.515094 2.986166
47 O 3.191180 4.930857 4.164596 6.362871 3.032324
48 O 4.377431 6.386567 4.047269 6.235991 3.446093
36 37 38 39 40
36 H 0.000000
37 H 4.275086 0.000000
38 C 6.112855 2.557302 0.000000
39 C 2.743226 2.699683 5.202736 0.000000
40 H 6.105099 2.353026 1.096207 4.934352 0.000000
41 H 7.099844 3.640216 1.089906 6.292443 1.785835
42 H 6.139401 2.347821 1.096309 4.968110 1.785486
43 H 2.569498 3.602474 6.055656 1.101759 5.906034
44 O 4.095935 2.391881 4.903677 1.418124 4.586562
45 C 3.219935 3.646329 6.026872 1.575387 5.516816
46 H 4.563770 2.810304 5.242395 1.857124 4.725342
47 O 2.836172 4.548694 6.779075 2.427615 6.309919
48 O 4.461285 3.854606 6.156867 2.382157 5.479261
41 42 43 44 45
41 H 0.000000
42 H 1.785741 0.000000
43 H 7.139545 5.730389 0.000000
44 O 5.963548 4.467946 2.071218 0.000000
45 C 7.086320 5.992431 2.162964 2.422337 0.000000
46 H 6.276862 4.922742 2.620756 0.990118 2.131315
47 O 7.817250 6.856831 2.672452 3.570123 1.248483
48 O 7.174295 6.108713 3.090038 2.524169 1.268533
46 47 48
46 H 0.000000
47 O 3.376401 0.000000
48 O 1.759695 2.267599 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 6.74D-16
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.786537 4.438317 0.097564
2 6 0 1.069905 3.182178 -0.441226
3 6 0 2.398342 2.774247 -0.591440
4 6 0 3.441291 3.631944 -0.227782
5 6 0 3.153194 4.892760 0.297867
6 6 0 1.826231 5.296412 0.464257
7 1 0 -0.246204 4.750610 0.220239
8 1 0 0.276426 2.502822 -0.733189
9 1 0 4.469998 3.309636 -0.358916
10 1 0 3.965019 5.557083 0.578207
11 1 0 1.603724 6.276588 0.875068
12 7 0 2.683228 1.506224 -1.198232
13 1 0 3.224526 1.542056 -2.052857
14 6 0 2.769103 0.359793 -0.439760
15 7 0 3.276931 -0.733188 -1.099008
16 1 0 3.691384 -0.613314 -2.013559
17 6 0 3.494884 -1.974222 -0.437694
18 6 0 2.505866 -3.009188 -0.359140
19 6 0 4.692318 -2.335719 0.122586
20 6 0 2.968122 -4.128050 0.270182
21 1 0 1.502140 -2.900133 -0.751750
22 16 0 4.625789 -3.941687 0.764866
23 1 0 5.598185 -1.749870 0.187725
24 1 0 2.446850 -5.052905 0.472666
25 8 0 2.372343 0.298130 0.731193
26 1 0 0.602785 0.485865 1.180168
27 8 0 -0.132260 0.627280 1.815735
28 6 0 -1.320140 0.147459 1.353061
29 6 0 -2.400592 0.060145 2.231973
30 6 0 -1.507995 -0.251366 0.012284
31 6 0 -3.641520 -0.415673 1.801662
32 1 0 -2.247170 0.368037 3.262397
33 6 0 -2.747118 -0.730943 -0.412008
34 8 0 -0.398358 -0.122211 -0.790162
35 6 0 -3.828853 -0.818087 0.476267
36 1 0 -4.472600 -0.462506 2.497715
37 1 0 -2.899473 -1.059052 -1.432394
38 6 0 -0.515130 -0.490126 -2.161111
39 6 0 -5.181115 -1.313757 -0.011999
40 1 0 -1.276907 0.109638 -2.672626
41 1 0 0.461030 -0.295613 -2.605149
42 1 0 -0.762789 -1.552415 -2.271104
43 1 0 -5.608322 -1.975162 0.758656
44 8 0 -5.087722 -2.006602 -1.245822
45 6 0 -6.201771 -0.128195 -0.197872
46 1 0 -5.661467 -1.422546 -1.802624
47 8 0 -6.521517 0.535905 0.809821
48 8 0 -6.603766 0.006166 -1.393499
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1729562 0.0859892
0.0639434
Leave Link 202 at Thu Oct 20 16:53:20 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

**********************************************************************

Population analysis using the SCF Density.

**********************************************************************

Atom 1 2 3 4 5 6
7 8 9 10
IAtWgt= 12 12 12 12 12 12
1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0
1 1 1 1
AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000
1.0000000 1.0000000 1.0000000 1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
1.0000000 1.0000000 1.0000000 1.0000000

Atom 11 12 13 14 15 16
17 18 19 20
IAtWgt= 1 14 1 12 14 1
12 12 12 12
AtmWgt= 1.0078250 14.0030740 1.0078250 12.0000000 14.0030740 1.0078250
12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 1 2 1 0 2 1
0 0 0 0
AtZEff= 1.0000000 4.5500000 1.0000000 3.6000000 4.5500000 1.0000000
3.6000000 3.6000000 3.6000000 3.6000000
NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.4037610 2.7928460 0.0000000 0.4037610 2.7928460
0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 1.0000000 7.0000000 1.0000000 6.0000000 7.0000000 1.0000000
6.0000000 6.0000000 6.0000000 6.0000000

Atom 21 22 23 24 25 26
27 28 29 30
IAtWgt= 1 32 1 1 16 1
16 12 12 12
AtmWgt= 1.0078250 31.9720718 1.0078250 1.0078250 15.9949146 1.0078250
15.9949146 12.0000000 12.0000000 12.0000000
NucSpn= 1 0 1 1 0 1
0 0 0 0
AtZEff= 1.0000000 13.6000000 1.0000000 1.0000000 5.6000000 1.0000000
5.6000000 3.6000000 3.6000000 3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 1.0000000 16.0000000 1.0000000 1.0000000 8.0000000 1.0000000
8.0000000 6.0000000 6.0000000 6.0000000

Atom 31 32 33 34 35 36
37 38 39 40
IAtWgt= 12 1 12 16 12 1
1 12 12 1
AtmWgt= 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250
1.0078250 12.0000000 12.0000000 1.0078250
NucSpn= 0 1 0 0 0 1
1 0 0 1
AtZEff= 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000
1.0000000 3.6000000 3.6000000 1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460
2.7928460 0.0000000 0.0000000 2.7928460
AtZNuc= 6.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000
1.0000000 6.0000000 6.0000000 1.0000000

Atom 41 42 43 44 45 46
47 48
IAtWgt= 1 1 1 16 12 1
16 16
AtmWgt= 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250
15.9949146 15.9949146
NucSpn= 1 1 1 0 0 1
0 0
AtZEff= 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000
5.6000000 5.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460
0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 1.0000000
8.0000000 8.0000000
Leave Link 101 at Thu Oct 20 16:53:24 2022, MaxMem= 27487764480 cpu:
9.0 elap: 1.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3959 calculate D2E/DX2 analytically !
! R2 R(1,6) 1.3971 calculate D2E/DX2 analytically !
! R3 R(1,7) 1.0859 calculate D2E/DX2 analytically !
! R4 R(2,3) 1.3978 calculate D2E/DX2 analytically !
! R5 R(2,8) 1.0846 calculate D2E/DX2 analytically !
! R6 R(3,4) 1.3984 calculate D2E/DX2 analytically !
! R7 R(3,12) 1.4343 calculate D2E/DX2 analytically !
! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically !
! R9 R(4,9) 1.086 calculate D2E/DX2 analytically !
! R10 R(5,6) 1.3969 calculate D2E/DX2 analytically !
! R11 R(5,10) 1.0858 calculate D2E/DX2 analytically !
! R12 R(6,11) 1.0858 calculate D2E/DX2 analytically !
! R13 R(12,13) 1.0123 calculate D2E/DX2 analytically !
! R14 R(12,14) 1.3773 calculate D2E/DX2 analytically !
! R15 R(14,15) 1.3737 calculate D2E/DX2 analytically !
! R16 R(14,25) 1.2379 calculate D2E/DX2 analytically !
! R17 R(15,16) 1.0112 calculate D2E/DX2 analytically !
! R18 R(15,17) 1.423 calculate D2E/DX2 analytically !
! R19 R(17,18) 1.4337 calculate D2E/DX2 analytically !
! R20 R(17,19) 1.3706 calculate D2E/DX2 analytically !
! R21 R(18,20) 1.3644 calculate D2E/DX2 analytically !
! R22 R(18,21) 1.0833 calculate D2E/DX2 analytically !
! R23 R(19,22) 1.7309 calculate D2E/DX2 analytically !
! R24 R(19,23) 1.0808 calculate D2E/DX2 analytically !
! R25 R(20,22) 1.7399 calculate D2E/DX2 analytically !
! R26 R(20,24) 1.0808 calculate D2E/DX2 analytically !
! R27 R(25,26) 1.8353 calculate D2E/DX2 analytically !
! R28 R(26,27) 0.982 calculate D2E/DX2 analytically !
! R29 R(27,28) 1.3621 calculate D2E/DX2 analytically !
! R30 R(28,29) 1.3955 calculate D2E/DX2 analytically !
! R31 R(28,30) 1.4114 calculate D2E/DX2 analytically !
! R32 R(29,31) 1.397 calculate D2E/DX2 analytically !
! R33 R(29,32) 1.0863 calculate D2E/DX2 analytically !
! R34 R(30,33) 1.3948 calculate D2E/DX2 analytically !
! R35 R(30,34) 1.3755 calculate D2E/DX2 analytically !
! R36 R(31,35) 1.3977 calculate D2E/DX2 analytically !
! R37 R(31,36) 1.0851 calculate D2E/DX2 analytically !
! R38 R(33,35) 1.4024 calculate D2E/DX2 analytically !
! R39 R(33,37) 1.0826 calculate D2E/DX2 analytically !
! R40 R(34,38) 1.4243 calculate D2E/DX2 analytically !
! R41 R(35,39) 1.5208 calculate D2E/DX2 analytically !
! R42 R(38,40) 1.0962 calculate D2E/DX2 analytically !
! R43 R(38,41) 1.0899 calculate D2E/DX2 analytically !
! R44 R(38,42) 1.0963 calculate D2E/DX2 analytically !
! R45 R(39,43) 1.1018 calculate D2E/DX2 analytically !
! R46 R(39,44) 1.4181 calculate D2E/DX2 analytically !
! R47 R(39,45) 1.5754 calculate D2E/DX2 analytically !
! R48 R(44,46) 0.9901 calculate D2E/DX2 analytically !
! R49 R(45,47) 1.2485 calculate D2E/DX2 analytically !
! R50 R(45,48) 1.2685 calculate D2E/DX2 analytically !
! A1 A(2,1,6) 120.1964 calculate D2E/DX2 analytically !
! A2 A(2,1,7) 119.7014 calculate D2E/DX2 analytically !
! A3 A(6,1,7) 120.0985 calculate D2E/DX2 analytically !
! A4 A(1,2,3) 119.8049 calculate D2E/DX2 analytically !
! A5 A(1,2,8) 121.2683 calculate D2E/DX2 analytically !
! A6 A(3,2,8) 118.9188 calculate D2E/DX2 analytically !
! A7 A(2,3,4) 120.1235 calculate D2E/DX2 analytically !
! A8 A(2,3,12) 119.4886 calculate D2E/DX2 analytically !
! A9 A(4,3,12) 120.2717 calculate D2E/DX2 analytically !
! A10 A(3,4,5) 119.8624 calculate D2E/DX2 analytically !
! A11 A(3,4,9) 119.5406 calculate D2E/DX2 analytically !
! A12 A(5,4,9) 120.5969 calculate D2E/DX2 analytically !
! A13 A(4,5,6) 120.1217 calculate D2E/DX2 analytically !
! A14 A(4,5,10) 119.7012 calculate D2E/DX2 analytically !
! A15 A(6,5,10) 120.177 calculate D2E/DX2 analytically !
! A16 A(1,6,5) 119.8796 calculate D2E/DX2 analytically !
! A17 A(1,6,11) 120.0833 calculate D2E/DX2 analytically !
! A18 A(5,6,11) 120.0368 calculate D2E/DX2 analytically !
! A19 A(3,12,13) 115.6004 calculate D2E/DX2 analytically !
! A20 A(3,12,14) 121.0165 calculate D2E/DX2 analytically !
! A21 A(13,12,14) 117.4556 calculate D2E/DX2 analytically !
! A22 A(12,14,15) 114.9002 calculate D2E/DX2 analytically !
! A23 A(12,14,25) 122.8471 calculate D2E/DX2 analytically !
! A24 A(15,14,25) 122.1953 calculate D2E/DX2 analytically !
! A25 A(14,15,16) 119.421 calculate D2E/DX2 analytically !
! A26 A(14,15,17) 121.8353 calculate D2E/DX2 analytically !
! A27 A(16,15,17) 117.446 calculate D2E/DX2 analytically !
! A28 A(15,17,18) 123.3238 calculate D2E/DX2 analytically !
! A29 A(15,17,19) 123.6292 calculate D2E/DX2 analytically !
! A30 A(18,17,19) 112.948 calculate D2E/DX2 analytically !
! A31 A(17,18,20) 112.5528 calculate D2E/DX2 analytically !
! A32 A(17,18,21) 123.1371 calculate D2E/DX2 analytically !
! A33 A(20,18,21) 124.3078 calculate D2E/DX2 analytically !
! A34 A(17,19,22) 111.2739 calculate D2E/DX2 analytically !
! A35 A(17,19,23) 127.8762 calculate D2E/DX2 analytically !
! A36 A(22,19,23) 120.8497 calculate D2E/DX2 analytically !
! A37 A(18,20,22) 111.4745 calculate D2E/DX2 analytically !
! A38 A(18,20,24) 128.6633 calculate D2E/DX2 analytically !
! A39 A(22,20,24) 119.8614 calculate D2E/DX2 analytically !
! A40 A(19,22,20) 91.7477 calculate D2E/DX2 analytically !
! A41 A(26,27,28) 112.4712 calculate D2E/DX2 analytically !
! A42 A(27,28,29) 118.9014 calculate D2E/DX2 analytically !
! A43 A(27,28,30) 122.5675 calculate D2E/DX2 analytically !
! A44 A(29,28,30) 118.5266 calculate D2E/DX2 analytically !
! A45 A(28,29,31) 121.0017 calculate D2E/DX2 analytically !
! A46 A(28,29,32) 118.055 calculate D2E/DX2 analytically !
! A47 A(31,29,32) 120.9425 calculate D2E/DX2 analytically !
! A48 A(28,30,33) 120.2902 calculate D2E/DX2 analytically !
! A49 A(28,30,34) 114.8537 calculate D2E/DX2 analytically !
! A50 A(33,30,34) 124.856 calculate D2E/DX2 analytically !
! A51 A(29,31,35) 120.6111 calculate D2E/DX2 analytically !
! A52 A(29,31,36) 119.8334 calculate D2E/DX2 analytically !
! A53 A(35,31,36) 119.5509 calculate D2E/DX2 analytically !
! A54 A(30,33,35) 120.9266 calculate D2E/DX2 analytically !
! A55 A(30,33,37) 121.0604 calculate D2E/DX2 analytically !
! A56 A(35,33,37) 118.0083 calculate D2E/DX2 analytically !
! A57 A(30,34,38) 118.1101 calculate D2E/DX2 analytically !
! A58 A(31,35,33) 118.6418 calculate D2E/DX2 analytically !
! A59 A(31,35,39) 121.1621 calculate D2E/DX2 analytically !
! A60 A(33,35,39) 120.1832 calculate D2E/DX2 analytically !
! A61 A(34,38,40) 111.3953 calculate D2E/DX2 analytically !
! A62 A(34,38,41) 105.8208 calculate D2E/DX2 analytically !
! A63 A(34,38,42) 111.4323 calculate D2E/DX2 analytically !
! A64 A(40,38,41) 109.551 calculate D2E/DX2 analytically !
! A65 A(40,38,42) 109.0473 calculate D2E/DX2 analytically !
! A66 A(41,38,42) 109.5349 calculate D2E/DX2 analytically !
! A67 A(35,39,43) 108.4136 calculate D2E/DX2 analytically !
! A68 A(35,39,44) 112.3351 calculate D2E/DX2 analytically !
! A69 A(35,39,45) 111.6349 calculate D2E/DX2 analytically !
! A70 A(43,39,44) 109.9265 calculate D2E/DX2 analytically !
! A71 A(43,39,45) 106.4444 calculate D2E/DX2 analytically !
! A72 A(44,39,45) 107.9198 calculate D2E/DX2 analytically !
! A73 A(39,44,46) 99.3761 calculate D2E/DX2 analytically !
! A74 A(39,45,47) 118.0991 calculate D2E/DX2 analytically !
! A75 A(39,45,48) 113.3423 calculate D2E/DX2 analytically !
! A76 A(47,45,48) 128.5535 calculate D2E/DX2 analytically !
! A77 L(14,25,26,1,-1) 152.5296 calculate D2E/DX2 analytically !
! A78 L(25,26,27,11,-1) 176.7379 calculate D2E/DX2 analytically !
! A79 L(14,25,26,1,-2) 127.9487 calculate D2E/DX2 analytically !
! A80 L(25,26,27,11,-2) 206.3459 calculate D2E/DX2 analytically !
! D1 D(6,1,2,3) 1.1345 calculate D2E/DX2 analytically !
! D2 D(6,1,2,8) -179.908 calculate D2E/DX2 analytically !
! D3 D(7,1,2,3) -179.5546 calculate D2E/DX2 analytically !
! D4 D(7,1,2,8) -0.5971 calculate D2E/DX2 analytically !
! D5 D(2,1,6,5) -0.3528 calculate D2E/DX2 analytically !
! D6 D(2,1,6,11) 179.4612 calculate D2E/DX2 analytically !
! D7 D(7,1,6,5) -179.661 calculate D2E/DX2 analytically !
! D8 D(7,1,6,11) 0.153 calculate D2E/DX2 analytically !
! D9 D(1,2,3,4) -1.2598 calculate D2E/DX2 analytically !
! D10 D(1,2,3,12) -177.3518 calculate D2E/DX2 analytically !
! D11 D(8,2,3,4) 179.7582 calculate D2E/DX2 analytically !
! D12 D(8,2,3,12) 3.6662 calculate D2E/DX2 analytically !
! D13 D(2,3,4,5) 0.6035 calculate D2E/DX2 analytically !
! D14 D(2,3,4,9) -179.3159 calculate D2E/DX2 analytically !
! D15 D(12,3,4,5) 176.6646 calculate D2E/DX2 analytically !
! D16 D(12,3,4,9) -3.2547 calculate D2E/DX2 analytically !
! D17 D(2,3,12,13) 118.6127 calculate D2E/DX2 analytically !
! D18 D(2,3,12,14) -89.1823 frozen, calculate D2E/DX2 analyt!
! D19 D(4,3,12,13) -57.4734 calculate D2E/DX2 analytically !
! D20 D(4,3,12,14) 94.7316 calculate D2E/DX2 analytically !
! D21 D(3,4,5,6) 0.1818 calculate D2E/DX2 analytically !
! D22 D(3,4,5,10) -179.9244 calculate D2E/DX2 analytically !
! D23 D(9,4,5,6) -179.8997 calculate D2E/DX2 analytically !
! D24 D(9,4,5,10) -0.0059 calculate D2E/DX2 analytically !
! D25 D(4,5,6,1) -0.3075 calculate D2E/DX2 analytically !
! D26 D(4,5,6,11) 179.8784 calculate D2E/DX2 analytically !
! D27 D(10,5,6,1) 179.7993 calculate D2E/DX2 analytically !
! D28 D(10,5,6,11) -0.0149 calculate D2E/DX2 analytically !
! D29 D(3,12,14,15) -168.9306 calculate D2E/DX2 analytically !
! D30 D(3,12,14,25) 13.7737 calculate D2E/DX2 analytically !
! D31 D(13,12,14,15) -17.2188 calculate D2E/DX2 analytically !
! D32 D(13,12,14,25) 165.4854 calculate D2E/DX2 analytically !
! D33 D(12,14,15,16) 10.0265 calculate D2E/DX2 analytically !
! D34 D(12,14,15,17) 176.6822 calculate D2E/DX2 analytically !
! D35 D(25,14,15,16) -172.6582 calculate D2E/DX2 analytically !
! D36 D(25,14,15,17) -6.0025 calculate D2E/DX2 analytically !
! D37 D(12,14,27,28) 86.6083 calculate D2E/DX2 analytically !
! D38 D(15,14,27,28) -52.8857 calculate D2E/DX2 analytically !
! D39 D(14,15,17,18) 90.2638 frozen, calculate D2E/DX2 analyt!
! D40 D(14,15,17,19) -93.6088 calculate D2E/DX2 analytically !
! D41 D(16,15,17,18) -102.8293 calculate D2E/DX2 analytically !
! D42 D(16,15,17,19) 73.2982 calculate D2E/DX2 analytically !
! D43 D(15,17,18,20) 177.1213 calculate D2E/DX2 analytically !
! D44 D(15,17,18,21) -3.4063 calculate D2E/DX2 analytically !
! D45 D(19,17,18,20) 0.6224 calculate D2E/DX2 analytically !
! D46 D(19,17,18,21) -179.9052 calculate D2E/DX2 analytically !
! D47 D(15,17,19,22) -176.9053 calculate D2E/DX2 analytically !
! D48 D(15,17,19,23) 2.9268 calculate D2E/DX2 analytically !
! D49 D(18,17,19,22) -0.4188 calculate D2E/DX2 analytically !
! D50 D(18,17,19,23) 179.4134 calculate D2E/DX2 analytically !
! D51 D(17,18,20,22) -0.532 calculate D2E/DX2 analytically !
! D52 D(17,18,20,24) 179.7964 calculate D2E/DX2 analytically !
! D53 D(21,18,20,22) -179.9972 calculate D2E/DX2 analytically !
! D54 D(21,18,20,24) 0.3313 calculate D2E/DX2 analytically !
! D55 D(17,19,22,20) 0.1013 calculate D2E/DX2 analytically !
! D56 D(23,19,22,20) -179.7443 calculate D2E/DX2 analytically !
! D57 D(18,20,22,19) 0.2537 calculate D2E/DX2 analytically !
! D58 D(24,20,22,19) 179.958 calculate D2E/DX2 analytically !
! D59 D(26,27,28,29) 168.7557 calculate D2E/DX2 analytically !
! D60 D(26,27,28,30) -12.0281 calculate D2E/DX2 analytically !
! D61 D(27,28,29,31) 179.5033 calculate D2E/DX2 analytically !
! D62 D(27,28,29,32) -0.8208 calculate D2E/DX2 analytically !
! D63 D(30,28,29,31) 0.2551 calculate D2E/DX2 analytically !
! D64 D(30,28,29,32) 179.931 calculate D2E/DX2 analytically !
! D65 D(27,28,30,33) -179.7312 calculate D2E/DX2 analytically !
! D66 D(27,28,30,34) 0.1926 calculate D2E/DX2 analytically !
! D67 D(29,28,30,33) -0.5121 calculate D2E/DX2 analytically !
! D68 D(29,28,30,34) 179.4117 calculate D2E/DX2 analytically !
! D69 D(28,29,31,35) 0.0809 calculate D2E/DX2 analytically !
! D70 D(28,29,31,36) -179.1435 calculate D2E/DX2 analytically !
! D71 D(32,29,31,35) -179.5857 calculate D2E/DX2 analytically !
! D72 D(32,29,31,36) 1.1899 calculate D2E/DX2 analytically !
! D73 D(28,30,33,35) 0.4405 calculate D2E/DX2 analytically !
! D74 D(28,30,33,37) -178.7482 calculate D2E/DX2 analytically !
! D75 D(34,30,33,35) -179.4752 calculate D2E/DX2 analytically !
! D76 D(34,30,33,37) 1.3361 calculate D2E/DX2 analytically !
! D77 D(28,30,34,38) -179.2696 calculate D2E/DX2 analytically !
! D78 D(33,30,34,38) 0.6503 calculate D2E/DX2 analytically !
! D79 D(29,31,35,33) -0.1614 calculate D2E/DX2 analytically !
! D80 D(29,31,35,39) -178.8561 calculate D2E/DX2 analytically !
! D81 D(36,31,35,33) 179.0652 calculate D2E/DX2 analytically !
! D82 D(36,31,35,39) 0.3705 calculate D2E/DX2 analytically !
! D83 D(30,33,35,31) -0.0992 calculate D2E/DX2 analytically !
! D84 D(30,33,35,39) 178.6086 calculate D2E/DX2 analytically !
! D85 D(37,33,35,31) 179.1136 calculate D2E/DX2 analytically !
! D86 D(37,33,35,39) -2.1785 calculate D2E/DX2 analytically !
! D87 D(30,34,38,40) 60.1394 calculate D2E/DX2 analytically !
! D88 D(30,34,38,41) 179.1248 calculate D2E/DX2 analytically !
! D89 D(30,34,38,42) -61.8891 calculate D2E/DX2 analytically !
! D90 D(31,35,39,43) -42.1512 calculate D2E/DX2 analytically !
! D91 D(31,35,39,44) -163.8273 calculate D2E/DX2 analytically !
! D92 D(31,35,39,45) 74.7863 calculate D2E/DX2 analytically !
! D93 D(33,35,39,43) 139.1741 calculate D2E/DX2 analytically !
! D94 D(33,35,39,44) 17.4979 calculate D2E/DX2 analytically !
! D95 D(33,35,39,45) -103.8884 calculate D2E/DX2 analytically !
! D96 D(35,39,44,46) -118.9426 calculate D2E/DX2 analytically !
! D97 D(43,39,44,46) 120.2483 calculate D2E/DX2 analytically !
! D98 D(45,39,44,46) 4.5461 calculate D2E/DX2 analytically !
! D99 D(35,39,45,47) -62.515 calculate D2E/DX2 analytically !
! D100 D(35,39,45,48) 118.237 calculate D2E/DX2 analytically !
! D101 D(43,39,45,47) 55.6087 calculate D2E/DX2 analytically !
! D102 D(43,39,45,48) -123.6394 calculate D2E/DX2 analytically !
! D103 D(44,39,45,47) 173.5724 calculate D2E/DX2 analytically !
! D104 D(44,39,45,48) -5.6756 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02
EigMin=1.00D-04
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Thu Oct 20 16:53:24 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.429500 1.453060 -0.485581
2 6 0 3.159540 1.009268 -0.858042
3 6 0 2.539115 -0.010678 -0.131062
4 6 0 3.199068 -0.603326 0.950079
5 6 0 4.474804 -0.165590 1.310421
6 6 0 5.090304 0.864798 0.595641
7 1 0 4.906891 2.250509 -1.047099
8 1 0 2.631456 1.452457 -1.695351
9 1 0 2.712726 -1.402618 1.501370
10 1 0 4.985330 -0.628430 2.149539
11 1 0 6.081773 1.205523 0.878336
12 7 0 1.259132 -0.500865 -0.553672
13 1 0 1.228096 -1.480070 -0.808360
14 6 0 0.093343 0.074123 -0.098388
15 7 0 -1.050029 -0.630960 -0.385902
16 1 0 -0.975269 -1.568230 -0.758030
17 6 0 -2.328411 -0.208061 0.074424
18 6 0 -3.184723 0.666433 -0.672218
19 6 0 -2.901407 -0.652137 1.237572
20 6 0 -4.382760 0.878458 -0.054699
21 1 0 -2.897757 1.111355 -1.617310
22 16 0 -4.491167 0.000749 1.443694
23 1 0 -2.477833 -1.322018 1.972351
24 1 0 -5.212526 1.488651 -0.382162
25 8 0 0.065657 1.168031 0.480362
26 1 0 0.534521 2.733564 -0.354759
27 8 0 0.778962 3.684544 -0.365783
28 6 0 0.518508 4.275171 -1.565233
29 6 0 0.588513 5.665596 -1.661697
30 6 0 0.195282 3.534651 -2.722466
31 6 0 0.339974 6.316254 -2.872624
32 1 0 0.836768 6.228028 -0.766069
33 6 0 -0.057436 4.188510 -3.928303
34 8 0 0.159430 2.171154 -2.545021
35 6 0 0.012685 5.586250 -4.018782
36 1 0 0.413284 7.397350 -2.929499
37 1 0 -0.326079 3.634257 -4.818634
38 6 0 -0.144391 1.355482 -3.672349
39 6 0 -0.235096 6.279694 -5.349362
40 1 0 0.588965 1.493802 -4.475297
41 1 0 -0.103695 0.326824 -3.314439
42 1 0 -1.146540 1.568498 -4.062496
43 1 0 -0.837249 7.183522 -5.163949
44 8 0 -0.898267 5.439557 -6.279657
45 6 0 1.109627 6.767367 -6.009468
46 1 0 -0.210623 5.412744 -6.991528
47 8 0 1.788880 7.619206 -5.399799
48 8 0 1.343576 6.225837 -7.132495
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395878 0.000000
3 C 2.416975 1.397754 0.000000
4 C 2.793529 2.423081 1.398440 0.000000
5 C 2.418203 2.795075 2.418421 1.396052 0.000000
6 C 1.397052 2.421139 2.793407 2.420287 1.396944
7 H 1.085878 2.151664 3.399773 3.879401 3.403254
8 H 2.167142 1.084608 2.143896 3.398047 3.879519
9 H 3.879456 3.403477 2.152317 1.085964 2.161393
10 H 3.403733 3.880864 3.400988 2.151759 1.085806
11 H 2.156745 3.404845 3.879234 3.403979 2.156154
12 N 3.724740 2.446363 1.434308 2.456648 3.731997
13 H 4.353898 3.151150 2.082455 2.783077 4.093679
14 C 4.566579 3.294410 2.447460 3.347200 4.608623
15 N 5.863302 4.542437 3.651253 4.454260 5.798091
16 H 6.197898 4.873412 3.894862 4.612349 5.995763
17 C 6.981568 5.698157 4.875859 5.610350 6.914711
18 C 7.657023 6.356236 5.789098 6.707974 7.955594
19 C 7.819418 6.624722 5.646584 6.107440 7.392599
20 C 8.841479 7.586090 6.979165 7.790338 9.022750
21 H 7.422012 6.105551 5.746953 6.833950 8.034727
22 S 9.241732 8.052852 7.204503 7.729701 8.968504
23 H 7.839243 6.725027 5.595867 5.812810 7.079169
24 H 9.642646 8.399272 7.899303 8.769615 9.972248
25 O 4.478550 3.374706 2.807346 3.629959 4.680611
26 H 4.102154 3.180757 3.405776 4.465115 5.167568
27 O 4.280221 3.614771 4.099744 5.096492 5.593965
28 C 4.942248 4.259260 4.950576 6.108348 6.606211
29 C 5.820815 5.379352 6.194173 7.275695 7.611798
30 C 5.221616 4.317460 4.977779 6.295487 6.947680
31 C 6.787699 6.338186 7.237573 8.406430 8.752657
32 H 5.982200 5.713072 6.497898 7.429201 7.643656
33 C 6.282326 5.466537 6.228508 7.573977 8.181909
34 O 4.794835 3.632704 4.031190 5.399339 6.240774
35 C 7.005357 6.390755 7.267931 8.552980 9.021895
36 H 7.578741 7.255374 8.199347 9.317861 9.574494
37 H 6.793269 5.892911 6.593044 7.978836 8.663292
38 C 5.575436 4.353866 4.648475 6.031790 6.962659
39 C 8.289223 7.711868 8.631088 9.942454 10.396036
40 H 5.537979 4.463986 4.993890 6.375366 7.164347
41 H 5.460833 4.141053 4.151174 5.473530 6.526443
42 H 6.625697 5.396628 5.615517 6.980475 7.967108
43 H 9.080967 8.522710 9.406716 10.691501 11.142030
44 O 8.823184 8.092415 8.906508 10.274905 10.858032
45 C 8.353248 7.993438 9.085208 10.350274 10.628786
46 H 8.918362 8.268509 9.167364 10.530346 11.045062
47 O 8.315273 8.136188 9.302558 10.484255 10.622820
48 O 8.745502 8.359371 9.452170 10.742827 11.042544
6 7 8 9 10
6 C 0.000000
7 H 2.156949 0.000000
8 H 3.411733 2.496942 0.000000
9 H 3.407990 4.965319 4.286849 0.000000
10 H 2.157625 4.302666 4.965278 2.486809 0.000000
11 H 1.085827 2.485889 4.311557 4.305932 2.486267
12 N 4.226564 4.595615 2.646161 2.673816 4.605234
13 H 4.731414 5.244783 3.369850 2.746812 4.857084
14 C 5.106512 5.367211 3.300320 3.406047 5.429392
15 N 6.395655 6.650183 4.428162 4.279670 6.546298
16 H 6.674071 7.018984 4.797039 4.328235 6.698202
17 C 7.513989 7.723469 5.521748 5.373658 7.614041
18 C 8.373941 8.253729 5.957564 6.617050 8.740066
19 C 8.159695 8.637974 6.606355 5.670211 7.939324
20 C 9.495371 9.442722 7.226371 7.613841 9.741174
21 H 8.292590 7.907929 5.540274 6.893746 8.908370
22 S 9.657658 9.979427 7.917880 7.339539 9.523554
23 H 7.997137 8.741520 6.874197 5.212506 7.497417
24 H 10.367912 10.169817 7.953228 8.643885 10.718573
25 O 5.035109 5.190611 3.376085 3.828533 5.496964
26 H 5.015048 4.453122 2.799207 5.029691 6.114263
27 O 5.240512 4.422719 3.190877 5.753687 6.528562
28 C 6.099290 4.860620 3.528342 6.815858 7.602455
29 C 6.957683 5.539759 4.682444 8.029751 8.571597
30 C 6.488388 5.162861 3.365329 6.968137 8.000764
31 C 8.019531 6.381188 5.503943 9.183831 9.748338
32 H 6.979331 5.697854 5.185610 8.178463 8.527740
33 C 7.616585 6.058196 4.438717 8.271388 9.250544
34 O 5.990312 4.978800 2.710974 5.971971 7.291493
35 C 8.328699 6.626562 5.417060 9.306265 10.069639
36 H 8.773561 7.087024 6.464145 10.117285 10.541033
37 H 8.143800 6.597212 4.823087 8.634054 9.743562
38 C 6.771894 5.762678 3.409290 6.522085 8.009015
39 C 9.644897 7.822009 6.698592 10.707011 11.454629
40 H 6.809708 5.565037 3.449868 6.972816 8.229237
41 H 6.523478 5.826437 3.371876 5.840823 7.527665
42 H 7.816115 6.797189 4.459832 7.394462 9.000872
43 H 10.403607 8.618481 7.543753 11.434623 12.182616
44 O 10.201036 8.440945 7.026506 10.972648 11.936855
45 C 9.711518 7.710145 7.012549 11.212995 11.674257
46 H 10.312554 8.457240 7.197970 11.274947 12.126533
47 O 9.615962 7.582275 7.243043 11.396180 11.628985
48 O 10.124367 8.095214 7.348901 11.602221 12.099566
11 12 13 14 15
11 H 0.000000
12 N 5.312276 0.000000
13 H 5.797891 1.012261 0.000000
14 C 6.172143 1.377301 2.051156 0.000000
15 N 7.472186 2.318899 2.467653 1.373719 0.000000
16 H 7.757141 2.484668 2.205702 2.067457 1.011209
17 C 8.565961 3.653861 3.878925 2.444255 1.423027
18 C 9.410780 4.596138 4.909071 3.380211 2.514384
19 C 9.180276 4.532276 4.682318 3.358686 2.462461
20 C 10.511135 5.829446 6.132892 4.548006 3.673572
21 H 9.320357 4.583699 4.938880 3.511360 2.822432
22 S 10.656367 6.107948 6.322542 4.837472 3.948153
23 H 8.991784 4.584756 4.635865 3.584427 2.842102
24 H 11.367946 6.772735 7.104686 5.498515 4.671097
25 O 6.029381 2.297569 3.166150 1.237883 2.287255
26 H 5.884508 3.320566 4.294358 2.707950 3.719112
27 O 5.984411 4.217050 5.202964 3.684659 4.687130
28 C 6.807619 4.937843 5.848005 4.470034 5.284056
29 C 7.517973 6.301006 7.224803 5.826980 6.630165
30 C 7.282951 4.703278 5.466070 4.344126 4.935853
31 C 8.553218 7.259167 8.113730 6.835307 7.508640
32 H 7.445784 6.745480 7.718141 6.234503 7.123921
33 C 8.348167 5.925515 6.596927 5.623092 6.063097
34 O 6.908398 3.509202 4.182042 3.223030 3.738507
35 C 8.944628 7.114322 7.856011 6.764580 7.278796
36 H 9.217923 8.291068 9.163609 7.857939 8.547803
37 H 8.911497 6.148335 6.682372 5.927157 6.193973
38 C 7.713387 3.891278 4.257524 3.804155 3.945487
39 C 10.219308 8.438443 9.109092 8.135706 8.547350
40 H 7.675639 4.450501 4.764329 4.628009 4.891224
41 H 7.524061 3.188134 3.364367 3.231975 3.223233
42 H 8.763109 4.730894 5.051937 4.414138 4.285356
43 H 10.959861 9.203220 9.914365 8.778922 9.161940
44 O 10.857480 8.528181 9.074015 8.244953 8.462302
45 C 10.153728 9.089293 9.751194 8.987392 9.540642
46 H 10.919235 8.864363 9.370825 8.724026 8.992511
47 O 9.948831 9.471068 10.207478 9.375931 10.062992
48 O 10.574851 9.409387 9.969405 9.427902 9.912696
16 17 18 19 20
16 H 0.000000
17 C 2.091419 0.000000
18 C 3.143687 1.433695 0.000000
19 C 2.920901 1.370563 2.337989 0.000000
20 C 4.253463 2.327561 1.364396 2.491403 0.000000
21 H 3.408004 2.219678 1.083284 3.355632 2.168232
22 S 4.435180 2.568271 2.574299 1.730920 1.739915
23 H 3.126227 2.205755 3.383397 1.080767 3.546798
24 H 5.238334 3.377191 2.207297 3.542285 1.080778
25 O 3.178720 2.791053 3.484969 3.562281 4.489827
26 H 4.576846 4.127195 4.266918 5.079773 5.264134
27 O 5.551830 5.000192 4.991362 5.909540 5.883389
28 C 6.085086 5.558128 5.247321 6.620415 6.151568
29 C 7.455887 6.783981 6.340978 7.778113 7.086091
30 C 5.591832 5.310321 4.884119 6.542215 5.927125
31 C 8.268401 7.640161 7.013255 8.715431 7.733986
32 H 8.004073 7.221359 6.863857 8.082401 7.507824
33 C 6.635745 6.364667 5.725997 7.629306 6.683538
34 O 4.296961 4.325680 4.117637 5.625630 5.338938
35 C 7.924338 7.470549 6.754813 8.662486 7.562883
36 H 9.328718 8.624541 7.959033 9.651212 8.588507
37 H 6.631427 6.535653 5.845733 7.853861 6.837117
38 C 4.210903 4.610089 4.326568 5.978210 5.592738
39 C 9.122395 8.711508 7.879383 9.927094 8.626119
40 H 5.063689 5.666338 5.421132 7.030265 6.681196
41 H 3.299409 4.088992 4.073009 5.431976 5.407458
42 H 4.559374 4.654792 4.057327 6.008453 5.197280
43 H 9.799201 9.181482 8.255830 10.326556 8.856010
44 O 8.922072 8.620629 7.710640 9.880791 8.467315
45 C 10.070083 9.873725 9.173280 11.120118 10.015230
46 H 9.390163 9.273949 8.444313 10.570770 9.278258
47 O 10.658120 10.401217 9.768716 11.596060 10.587583
48 O 10.332392 10.335290 9.651303 11.635482 10.558437
21 22 23 24 25
21 H 0.000000
22 S 3.625210 0.000000
23 H 4.356983 2.466315 0.000000
24 H 2.650679 2.463324 4.574073 0.000000
25 O 3.631151 4.801583 3.859497 5.357794 0.000000
26 H 4.000766 5.996687 5.562146 5.880401 1.835254
27 O 4.658957 6.679732 6.413989 6.381234 2.749110
28 C 4.656534 7.240246 7.267811 6.481443 3.747512
29 C 5.735604 8.218095 8.451954 7.261965 5.008980
30 C 4.081743 7.197788 7.264577 6.237590 3.984444
31 C 6.256971 9.047438 9.474018 7.767780 6.149957
32 H 6.391528 8.488165 8.688425 7.694351 5.267995
33 C 4.782990 8.127341 8.428640 6.814639 5.345538
34 O 3.366038 6.499889 6.289997 5.831096 3.188729
35 C 5.853411 9.017824 9.477369 7.570875 6.306010
36 H 7.224858 9.893844 10.412208 8.547010 7.110022
37 H 4.819444 8.352670 8.678260 6.939977 5.857908
38 C 3.444388 6.848625 6.669078 6.043927 4.162243
39 C 6.908669 10.182578 10.789967 8.508935 7.759203
40 H 4.524554 7.941751 7.675042 7.100076 4.993850
41 H 3.361922 6.480438 6.025393 6.004019 3.890607
42 H 3.042150 6.630422 6.822522 5.484841 4.718830
43 H 7.327725 10.421338 11.223302 8.627867 8.298169
44 O 6.668491 10.106420 10.784691 8.306801 8.054374
45 C 8.206135 11.519793 11.917108 9.975020 8.634832
46 H 7.389510 10.897968 11.438898 9.170673 8.597851
47 O 8.867013 12.013046 12.349046 10.572610 8.897384
48 O 8.635051 12.097396 12.428657 10.535199 9.228763
26 27 28 29 30
26 H 0.000000
27 O 0.981955 0.000000
28 C 1.960115 1.362114 0.000000
29 C 3.210577 2.374916 1.395524 0.000000
30 C 2.522470 2.432509 1.411394 2.412631 0.000000
31 C 4.383282 3.660992 2.430467 1.396951 2.789409
32 H 3.531545 2.575438 2.133918 1.086329 3.390173
33 C 3.903524 3.693926 2.433788 2.781463 1.394792
34 O 2.292214 2.724563 2.348576 3.629806 1.375461
35 C 4.672814 4.189041 2.827488 2.427699 2.433688
36 H 5.328685 4.526730 3.408856 2.153370 3.874382
37 H 4.634443 4.588194 3.421801 3.863815 2.162328
38 C 3.656013 4.148552 3.661141 4.812166 2.401340
39 C 6.173605 5.709568 4.348065 3.828096 3.823751
40 H 4.303349 4.660853 4.026097 5.031919 2.718909
41 H 3.867742 4.554991 4.363061 5.631447 3.275664
42 H 4.234461 4.674494 4.041632 5.055735 2.731652
43 H 6.694190 6.154460 4.821550 4.074637 4.510125
44 O 6.669310 6.392736 5.058542 4.856662 4.180685
45 C 6.969795 6.439279 5.129493 4.515371 4.700092
46 H 7.195828 6.918558 5.591993 5.395336 4.681547
47 O 7.134097 6.468602 5.244075 4.385303 5.137243
48 O 7.667349 7.250197 5.956530 5.551002 5.292393
31 32 33 34 35
31 C 0.000000
32 H 2.166140 0.000000
33 C 2.408254 3.867681 0.000000
34 O 4.161944 4.481259 2.455652 0.000000
35 C 1.397749 3.416304 1.402419 3.722416 0.000000
36 H 1.085070 2.495412 3.393500 5.246464 2.151070
37 H 3.379895 4.950065 1.082615 2.746945 2.136539
38 C 5.048111 5.757677 2.845896 1.424253 4.247833
39 C 2.542887 4.707243 2.534565 4.989998 1.520757
40 H 5.087888 6.019359 2.824622 2.090281 4.157960
41 H 6.022070 6.496374 3.910447 2.015638 5.307655
42 H 5.115340 6.042447 2.840531 2.090809 4.181870
43 H 2.718120 4.801734 3.332420 5.742472 2.141278
44 O 3.729573 5.833669 2.793023 5.074316 2.441907
45 C 3.261236 5.278122 3.513372 5.833562 2.561474
46 H 4.252629 6.365379 3.302356 5.515094 2.986166
47 O 3.191180 4.930857 4.164596 6.362871 3.032324
48 O 4.377431 6.386567 4.047269 6.235991 3.446093
36 37 38 39 40
36 H 0.000000
37 H 4.275086 0.000000
38 C 6.112855 2.557302 0.000000
39 C 2.743226 2.699683 5.202736 0.000000
40 H 6.105099 2.353026 1.096207 4.934352 0.000000
41 H 7.099844 3.640216 1.089906 6.292443 1.785835
42 H 6.139401 2.347821 1.096309 4.968110 1.785486
43 H 2.569498 3.602474 6.055656 1.101759 5.906034
44 O 4.095935 2.391881 4.903677 1.418124 4.586562
45 C 3.219935 3.646329 6.026872 1.575387 5.516816
46 H 4.563770 2.810304 5.242395 1.857124 4.725342
47 O 2.836172 4.548694 6.779075 2.427615 6.309919
48 O 4.461285 3.854606 6.156867 2.382157 5.479261
41 42 43 44 45
41 H 0.000000
42 H 1.785741 0.000000
43 H 7.139545 5.730389 0.000000
44 O 5.963548 4.467946 2.071218 0.000000
45 C 7.086320 5.992431 2.162964 2.422337 0.000000
46 H 6.276862 4.922742 2.620756 0.990118 2.131315
47 O 7.817250 6.856831 2.672452 3.570123 1.248483
48 O 7.174295 6.108713 3.090038 2.524169 1.268533
46 47 48
46 H 0.000000
47 O 3.376401 0.000000
48 O 1.759695 2.267599 0.000000
Stoichiometry C20H19N2O6S(1-)
Framework group C1[X(C20H19N2O6S)]
Deg. of freedom 138
Full point group C1 NOp 1
RotChk: IX=0 Diff= 7.89D-16
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.786537 4.438317 0.097564
2 6 0 1.069905 3.182178 -0.441226
3 6 0 2.398342 2.774247 -0.591440
4 6 0 3.441291 3.631944 -0.227782
5 6 0 3.153194 4.892760 0.297867
6 6 0 1.826231 5.296412 0.464257
7 1 0 -0.246204 4.750610 0.220239
8 1 0 0.276426 2.502822 -0.733189
9 1 0 4.469998 3.309636 -0.358916
10 1 0 3.965019 5.557083 0.578207
11 1 0 1.603724 6.276588 0.875068
12 7 0 2.683228 1.506224 -1.198232
13 1 0 3.224526 1.542056 -2.052857
14 6 0 2.769103 0.359793 -0.439760
15 7 0 3.276931 -0.733188 -1.099008
16 1 0 3.691384 -0.613314 -2.013559
17 6 0 3.494884 -1.974222 -0.437694
18 6 0 2.505866 -3.009188 -0.359140
19 6 0 4.692318 -2.335719 0.122586
20 6 0 2.968122 -4.128050 0.270182
21 1 0 1.502140 -2.900133 -0.751750
22 16 0 4.625789 -3.941687 0.764866
23 1 0 5.598185 -1.749870 0.187725
24 1 0 2.446850 -5.052905 0.472666
25 8 0 2.372343 0.298130 0.731193
26 1 0 0.602785 0.485865 1.180168
27 8 0 -0.132260 0.627280 1.815735
28 6 0 -1.320140 0.147459 1.353061
29 6 0 -2.400592 0.060145 2.231973
30 6 0 -1.507995 -0.251366 0.012284
31 6 0 -3.641520 -0.415673 1.801662
32 1 0 -2.247170 0.368037 3.262397
33 6 0 -2.747118 -0.730943 -0.412008
34 8 0 -0.398358 -0.122211 -0.790162
35 6 0 -3.828853 -0.818087 0.476267
36 1 0 -4.472600 -0.462506 2.497715
37 1 0 -2.899473 -1.059052 -1.432394
38 6 0 -0.515130 -0.490126 -2.161111
39 6 0 -5.181115 -1.313757 -0.011999
40 1 0 -1.276907 0.109638 -2.672626
41 1 0 0.461030 -0.295613 -2.605149
42 1 0 -0.762789 -1.552415 -2.271104
43 1 0 -5.608322 -1.975162 0.758656
44 8 0 -5.087722 -2.006602 -1.245822
45 6 0 -6.201771 -0.128195 -0.197872
46 1 0 -5.661467 -1.422546 -1.802624
47 8 0 -6.521517 0.535905 0.809821
48 8 0 -6.603766 0.006166 -1.393499
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1729562 0.0859892
0.0639434
Leave Link 202 at Thu Oct 20 16:53:25 2022, MaxMem= 27487764480 cpu:
0.6 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 534 symmetry adapted cartesian basis functions of A symmetry.
There are 534 symmetry adapted basis functions of A symmetry.
534 basis functions, 969 primitive gaussians, 534 cartesian basis functions
109 alpha electrons 109 beta electrons
nuclear repulsion energy 2793.1175232694 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Force inversion solution in PCM.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 48.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
Cavity 2nd derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 48
GePol: Total number of spheres = 48
GePol: Number of exposed spheres = 48 (100.00%)
GePol: Number of points = 3895
GePol: Average weight of points = 0.13
GePol: Minimum weight of points = 0.26D-09
GePol: Maximum weight of points = 0.20577
GePol: Number of points with low weight = 287
GePol: Fraction of low-weight points (<1% of avg) = 7.37%
GePol: Cavity surface area = 491.245 Ang**2
GePol: Cavity volume = 542.537 Ang**3
Leave Link 301 at Thu Oct 20 16:53:25 2022, MaxMem= 27487764480 cpu:
1.4 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 534 RedAO= T EigKep= 3.71D-04 NBF= 534
NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ=
0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 518 516 516 518 518 MxSgAt= 48 MxSgA2= 48.
Leave Link 302 at Thu Oct 20 16:53:26 2022, MaxMem= 27487764480 cpu:
6.6 elap: 0.9
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Oct 20 16:53:26 2022, MaxMem= 27487764480 cpu:
0.7 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l401.exe)
Initial guess from the checkpoint file: "VMA5.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Thu Oct 20 16:53:26 2022, MaxMem= 27487764480 cpu:
3.5 elap: 0.5
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 27487764480 LenX= 27487184330 LenY= 27486898640
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 1 IDiag 1:

FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Inv3: Mode=1 IEnd= 45513075.
Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2005.
Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3273 2865.
Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2005.
Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3566 2512.
E= -1732.79358651808
DIIS: error= 3.85D-08 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1732.79358651808 IErMin= 1 ErrMin= 3.85D-08
ErrMax= 3.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 1.58D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=5.93D-09 MaxDP=4.03D-07 OVMax= 9.21D-07

Error on total polarization charges = 0.01272

SCF Done: E(RB3LYP) = -1732.79358652 A.U. after 1 cycles
NFock= 1 Conv=0.59D-08 -V/T= 2.0079
KE= 1.719272160928D+03 PE=-9.669865243184D+03 EE= 3.424681972469D+03
Leave Link 502 at Thu Oct 20 16:53:42 2022, MaxMem= 27487764480 cpu:
117.6 elap: 15.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 534
NBasis= 534 NAE= 109 NBE= 109 NFC= 0 NFV= 0
NROrb= 534 NOA= 109 NOB= 109 NVA= 425 NVB= 425
Leave Link 801 at Thu Oct 20 16:53:42 2022, MaxMem= 27487764480 cpu:
0.4 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l1101.exe)
Using compressed storage, NAtomX= 48.
Will process 49 centers per pass.
Leave Link 1101 at Thu Oct 20 16:53:43 2022, MaxMem= 27487764480 cpu:
7.8 elap: 1.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Thu Oct 20 16:53:43 2022, MaxMem= 27487764480 cpu:
1.3 elap: 0.3
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 48.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV= 27487760504.
G2DrvN: will do 49 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)
G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F
DoCFld=F IF1Alg=4.
GePol: Maximum number of non-zero 1st derivatives = 286
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
Leave Link 1110 at Thu Oct 20 16:58:32 2022, MaxMem= 27487764480 cpu:
2212.1 elap: 288.4
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=111111111111111111111111111111111111111111111111
NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
14550 words used for storage of precomputed grid.
Two-electron integrals replicated using symmetry.
MDV= 27487764480 using IRadAn= 1.
Solving linear equations simultaneously, MaxMat= 384.
FoF2E skips out because all densities are zero.
CalDSu exits because no D1Ps are significant.
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 590000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0
IntGTp=1.
There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6
NUNeed= 3.
144 vectors produced by pass 0 Test12= 4.63D-14 1.00D-09 XBig12= 3.22D+02
6.27D+00.
AX will form 144 AO Fock derivatives at one time.
144 vectors produced by pass 1 Test12= 4.63D-14 1.00D-09 XBig12= 5.27D+01
1.04D+00.
144 vectors produced by pass 2 Test12= 4.63D-14 1.00D-09 XBig12= 6.32D-01
9.24D-02.
144 vectors produced by pass 3 Test12= 4.63D-14 1.00D-09 XBig12= 2.86D-03
3.88D-03.
144 vectors produced by pass 4 Test12= 4.63D-14 1.00D-09 XBig12= 5.88D-06
1.65D-04.
132 vectors produced by pass 5 Test12= 4.63D-14 1.00D-09 XBig12= 6.86D-09
5.22D-06.
21 vectors produced by pass 6 Test12= 4.63D-14 1.00D-09 XBig12= 6.52D-12
1.69D-07.
3 vectors produced by pass 7 Test12= 4.63D-14 1.00D-09 XBig12= 5.97D-15
4.94D-09.
InvSVY: IOpt=1 It= 1 EMax= 1.42D-14
Solved reduced A of dimension 876 with 147 vectors.
FullF1: Do perturbations 1 to 3.
Isotropic polarizability for W= 0.000000 325.14 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Thu Oct 20 17:13:33 2022, MaxMem= 27487764480 cpu:
6835.8 elap: 901.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

**********************************************************************

Population analysis using the SCF Density.

**********************************************************************

Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -88.91433 -19.17659 -19.15136 -19.11895 -19.11197
Alpha occ. eigenvalues -- -19.07433 -19.06418 -14.36834 -14.36435 -10.32417
Alpha occ. eigenvalues -- -10.24800 -10.23536 -10.23432 -10.23264 -10.23235
Alpha occ. eigenvalues -- -10.23192 -10.21828 -10.21793 -10.21033 -10.19609
Alpha occ. eigenvalues -- -10.19522 -10.19461 -10.19403 -10.19341 -10.19202
Alpha occ. eigenvalues -- -10.17624 -10.17471 -10.17334 -10.17071 -7.97551
Alpha occ. eigenvalues -- -5.93945 -5.93579 -5.93273 -1.06158 -1.05189
Alpha occ. eigenvalues -- -1.02681 -1.01362 -0.97621 -0.94307 -0.92630
Alpha occ. eigenvalues -- -0.91264 -0.87391 -0.84688 -0.83591 -0.75090
Alpha occ. eigenvalues -- -0.74908 -0.74813 -0.73619 -0.73381 -0.72032
Alpha occ. eigenvalues -- -0.69277 -0.65236 -0.63471 -0.61172 -0.59421
Alpha occ. eigenvalues -- -0.58856 -0.57703 -0.57535 -0.56301 -0.56032
Alpha occ. eigenvalues -- -0.53784 -0.53455 -0.51961 -0.51588 -0.49753
Alpha occ. eigenvalues -- -0.48011 -0.47378 -0.46433 -0.46184 -0.45175
Alpha occ. eigenvalues -- -0.44181 -0.43765 -0.43336 -0.42833 -0.42697
Alpha occ. eigenvalues -- -0.42638 -0.42227 -0.41874 -0.40638 -0.40486
Alpha occ. eigenvalues -- -0.39664 -0.39460 -0.38407 -0.38121 -0.36828
Alpha occ. eigenvalues -- -0.36767 -0.36315 -0.36026 -0.35249 -0.35034
Alpha occ. eigenvalues -- -0.34866 -0.33618 -0.33336 -0.32708 -0.32133
Alpha occ. eigenvalues -- -0.30663 -0.28066 -0.27532 -0.26772 -0.25671
Alpha occ. eigenvalues -- -0.25561 -0.25238 -0.24724 -0.24082 -0.23602
Alpha occ. eigenvalues -- -0.22694 -0.22282 -0.20492 -0.18711
Alpha virt. eigenvalues -- -0.01965 -0.00919 -0.00631 0.01703 0.02359
Alpha virt. eigenvalues -- 0.02699 0.04685 0.05241 0.08045 0.08341
Alpha virt. eigenvalues -- 0.08590 0.09905 0.10290 0.10650 0.12080
Alpha virt. eigenvalues -- 0.13935 0.14474 0.14960 0.15262 0.15598
Alpha virt. eigenvalues -- 0.15828 0.16080 0.16403 0.16457 0.17610
Alpha virt. eigenvalues -- 0.18154 0.18798 0.18952 0.19193 0.19928
Alpha virt. eigenvalues -- 0.20627 0.21213 0.22230 0.23525 0.24508
Alpha virt. eigenvalues -- 0.25694 0.27251 0.27487 0.28228 0.29430
Alpha virt. eigenvalues -- 0.29693 0.30017 0.30187 0.30378 0.30783
Alpha virt. eigenvalues -- 0.33898 0.34275 0.34682 0.35253 0.36086
Alpha virt. eigenvalues -- 0.37026 0.38521 0.39210 0.40186 0.40507
Alpha virt. eigenvalues -- 0.41118 0.42156 0.42822 0.45760 0.45979
Alpha virt. eigenvalues -- 0.49275 0.49920 0.51003 0.51493 0.51981
Alpha virt. eigenvalues -- 0.52169 0.52839 0.53128 0.53406 0.53529
Alpha virt. eigenvalues -- 0.54666 0.54993 0.55484 0.56033 0.56467
Alpha virt. eigenvalues -- 0.57001 0.57761 0.58315 0.58527 0.58968
Alpha virt. eigenvalues -- 0.59140 0.59361 0.60419 0.60613 0.61174
Alpha virt. eigenvalues -- 0.61299 0.61770 0.62044 0.62405 0.62659
Alpha virt. eigenvalues -- 0.63383 0.63811 0.64341 0.65131 0.65243
Alpha virt. eigenvalues -- 0.65897 0.65983 0.67133 0.67796 0.68522
Alpha virt. eigenvalues -- 0.69190 0.70524 0.71288 0.72042 0.73059
Alpha virt. eigenvalues -- 0.74827 0.75215 0.76202 0.76729 0.77446
Alpha virt. eigenvalues -- 0.78081 0.78667 0.79295 0.79554 0.80257
Alpha virt. eigenvalues -- 0.81446 0.81917 0.82342 0.82377 0.82952
Alpha virt. eigenvalues -- 0.83023 0.83554 0.83894 0.84356 0.84952
Alpha virt. eigenvalues -- 0.85232 0.85994 0.86814 0.87641 0.88046
Alpha virt. eigenvalues -- 0.88358 0.88622 0.89566 0.89666 0.90195
Alpha virt. eigenvalues -- 0.90994 0.91948 0.92369 0.92698 0.93914
Alpha virt. eigenvalues -- 0.94837 0.95424 0.96133 0.97055 0.97546
Alpha virt. eigenvalues -- 0.97835 0.98791 0.99642 1.00808 1.01541
Alpha virt. eigenvalues -- 1.01801 1.02130 1.03040 1.04743 1.05280
Alpha virt. eigenvalues -- 1.06586 1.07240 1.07548 1.08892 1.09212
Alpha virt. eigenvalues -- 1.09784 1.11431 1.11753 1.12388 1.12933
Alpha virt. eigenvalues -- 1.13713 1.14423 1.15264 1.16915 1.17042
Alpha virt. eigenvalues -- 1.18280 1.18359 1.20466 1.23181 1.23442
Alpha virt. eigenvalues -- 1.23889 1.25194 1.25368 1.26458 1.27622
Alpha virt. eigenvalues -- 1.29094 1.29961 1.31431 1.32021 1.32924
Alpha virt. eigenvalues -- 1.33258 1.34421 1.35263 1.36906 1.38029
Alpha virt. eigenvalues -- 1.38417 1.39692 1.39989 1.40944 1.41342
Alpha virt. eigenvalues -- 1.41361 1.42108 1.43086 1.43318 1.43827
Alpha virt. eigenvalues -- 1.44622 1.45587 1.47007 1.48813 1.51361
Alpha virt. eigenvalues -- 1.53076 1.56116 1.57219 1.60899 1.62249
Alpha virt. eigenvalues -- 1.62833 1.63564 1.65117 1.65502 1.67195
Alpha virt. eigenvalues -- 1.68862 1.69340 1.71804 1.72808 1.73549
Alpha virt. eigenvalues -- 1.74655 1.75151 1.76149 1.77397 1.77909
Alpha virt. eigenvalues -- 1.78711 1.79956 1.80573 1.81096 1.81615
Alpha virt. eigenvalues -- 1.82987 1.83683 1.83900 1.84366 1.85846
Alpha virt. eigenvalues -- 1.86061 1.86440 1.87302 1.87461 1.88383
Alpha virt. eigenvalues -- 1.88677 1.88997 1.89662 1.90437 1.90821
Alpha virt. eigenvalues -- 1.91509 1.92298 1.92438 1.92960 1.94587
Alpha virt. eigenvalues -- 1.96245 1.96742 1.96996 1.97181 1.97399
Alpha virt. eigenvalues -- 1.98802 1.99527 1.99981 2.00574 2.00671
Alpha virt. eigenvalues -- 2.01847 2.02863 2.03127 2.03631 2.04276
Alpha virt. eigenvalues -- 2.05703 2.06077 2.07012 2.07524 2.08412
Alpha virt. eigenvalues -- 2.08709 2.08919 2.11360 2.12618 2.13151
Alpha virt. eigenvalues -- 2.14111 2.15893 2.16779 2.17793 2.18733
Alpha virt. eigenvalues -- 2.18871 2.21820 2.23454 2.24104 2.25834
Alpha virt. eigenvalues -- 2.27039 2.28564 2.29383 2.29756 2.31556
Alpha virt. eigenvalues -- 2.33383 2.33896 2.34827 2.35460 2.36921
Alpha virt. eigenvalues -- 2.37734 2.38221 2.39331 2.39919 2.40169
Alpha virt. eigenvalues -- 2.40996 2.42512 2.43185 2.43258 2.43855
Alpha virt. eigenvalues -- 2.44072 2.44690 2.45464 2.46456 2.47977
Alpha virt. eigenvalues -- 2.48309 2.49044 2.49290 2.49760 2.51046
Alpha virt. eigenvalues -- 2.51494 2.52277 2.52558 2.54516 2.55109
Alpha virt. eigenvalues -- 2.55964 2.56794 2.57007 2.58532 2.58724
Alpha virt. eigenvalues -- 2.59650 2.59953 2.60247 2.61662 2.63316
Alpha virt. eigenvalues -- 2.63901 2.64280 2.64884 2.65955 2.67405
Alpha virt. eigenvalues -- 2.67942 2.70145 2.70698 2.71888 2.72530
Alpha virt. eigenvalues -- 2.73410 2.74421 2.74871 2.76254 2.77011
Alpha virt. eigenvalues -- 2.77831 2.79536 2.80588 2.80838 2.82227
Alpha virt. eigenvalues -- 2.84032 2.84562 2.84793 2.85667 2.87622
Alpha virt. eigenvalues -- 2.89554 2.90870 2.92502 2.93922 2.94549
Alpha virt. eigenvalues -- 2.95484 2.98469 3.01304 3.02807 3.03463
Alpha virt. eigenvalues -- 3.05387 3.05754 3.07850 3.12209 3.13777
Alpha virt. eigenvalues -- 3.15438 3.17023 3.19144 3.19636 3.20090
Alpha virt. eigenvalues -- 3.23807 3.23856 3.25241 3.25645 3.31257
Alpha virt. eigenvalues -- 3.36184 3.37319 3.39674 3.41304 3.41643
Alpha virt. eigenvalues -- 3.42015 3.46996 3.49142 3.49644 3.50443
Alpha virt. eigenvalues -- 3.52087 3.52451 3.60932 3.64898 3.80443
Alpha virt. eigenvalues -- 3.89541 3.95426 3.95910 4.05276 4.10799
Alpha virt. eigenvalues -- 4.12326 4.12893 4.13745 4.14793 4.15958
Alpha virt. eigenvalues -- 4.16494 4.17047 4.19373 4.27364 4.28766
Alpha virt. eigenvalues -- 4.29583 4.35481 4.39039 4.41338 4.43858
Alpha virt. eigenvalues -- 4.45258 4.48209 4.49107 4.52031 4.59673
Alpha virt. eigenvalues -- 4.63796 4.68113 4.72204 4.83645 5.00704
Condensed to atoms (all electrons):
1 2 3 4 5 6
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5 C -0.029910 -0.043009 -0.021972 0.508462 4.854868 0.542860
6 C 0.539293 -0.041460 -0.036124 -0.044254 0.542860 4.826460
7 H 0.369120 -0.034330 0.003756 0.000811 0.004302 -0.040228
8 H -0.038424 0.359405 -0.041288 0.005901 0.000066 0.004786
9 H 0.000200 0.005642 -0.042450 0.368272 -0.037807 0.004771
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7 8 9 10 11 12
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3 C 0.003756 -0.041288 -0.042450 0.003567 0.000599 0.209234
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6 C -0.040228 0.004786 0.004771 -0.040098 0.374054 0.000236
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40 H -0.000008 0.000000 0.005077 -0.033960 -0.000107 0.000000
41 H 0.000000 -0.000000 0.000239 -0.034393 -0.000002 -0.000000
42 H -0.000009 0.000000 0.004563 -0.033669 -0.000037 0.000000
43 H -0.002148 -0.000000 0.004575 0.000000 -0.071808 0.004851
44 O 0.003187 0.000000 -0.007431 0.000000 -0.054639 0.000087
45 C -0.002524 -0.000003 -0.000422 -0.000000 -0.023870 0.001052
46 H -0.000261 -0.000000 0.000797 -0.000000 0.003115 -0.000027
47 O 0.006169 -0.000004 -0.000149 0.000000 -0.005382 0.008706
48 O 0.000295 -0.000000 0.000415 -0.000000 -0.001340 0.000050
37 38 39 40 41 42
1 C 0.000000 -0.000001 0.000000 -0.000001 0.000001 0.000000
2 C 0.000000 0.000185 -0.000000 0.000113 0.000064 -0.000012
3 C -0.000000 -0.000007 -0.000000 0.000001 -0.000043 -0.000001
4 C -0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000000
5 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
6 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
7 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
8 H -0.000003 -0.000357 0.000000 -0.000401 -0.000141 0.000102
9 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
11 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
12 N -0.000000 -0.000829 0.000000 -0.000020 0.003671 0.000023
13 H 0.000000 0.000020 0.000000 0.000000 -0.000006 -0.000001
14 C 0.000000 -0.000679 0.000000 0.000048 -0.001146 0.000022
15 N -0.000000 -0.000371 -0.000000 0.000019 0.003082 -0.000041
16 H 0.000000 0.000017 0.000000 -0.000002 0.000120 -0.000000
17 C 0.000000 -0.000031 -0.000000 -0.000000 -0.000158 0.000011
18 C 0.000000 -0.000064 -0.000000 0.000001 0.000052 0.000006
19 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
20 C 0.000000 0.000003 0.000000 0.000000 0.000003 -0.000004
21 H -0.000000 0.000467 0.000000 0.000025 0.000072 0.000169
22 S -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
23 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
24 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
25 O 0.000000 0.000172 -0.000000 -0.000006 -0.000266 -0.000005
26 H -0.000003 -0.000443 0.000000 0.000047 -0.000151 0.000014
27 O -0.000038 0.000067 0.000000 -0.000012 0.000011 -0.000006
28 C 0.003329 0.004356 0.000377 -0.000180 -0.000065 -0.000216
29 C 0.000241 -0.000137 0.004797 -0.000002 0.000005 0.000001
30 C -0.044483 -0.038832 0.006089 -0.004675 0.003108 -0.005389
31 C 0.007039 0.000010 -0.053825 -0.000008 0.000000 -0.000009
32 H 0.000016 0.000003 -0.000131 0.000000 -0.000000 0.000000
33 C 0.349697 -0.003425 -0.045291 0.005077 0.000239 0.004563
34 O -0.006994 0.239498 -0.000045 -0.033960 -0.034393 -0.033669
35 C -0.038679 0.000383 0.286486 -0.000107 -0.000002 -0.000037
36 H -0.000176 -0.000000 -0.009741 0.000000 -0.000000 0.000000
37 H 0.615363 0.004592 -0.013081 0.001348 -0.000151 0.001004
38 C 0.004592 4.735649 -0.000016 0.375765 0.389522 0.377515
39 C -0.013081 -0.000016 5.217947 0.000006 -0.000000 0.000001
40 H 0.001348 0.375765 0.000006 0.615694 -0.031044 -0.048390
41 H -0.000151 0.389522 -0.000000 -0.031044 0.570731 -0.032002
42 H 0.001004 0.377515 0.000001 -0.048390 -0.032002 0.614064
43 H 0.000756 -0.000000 0.364569 -0.000000 -0.000000 -0.000000
44 O 0.025935 -0.000033 0.231637 -0.000006 -0.000000 -0.000006
45 C 0.000457 -0.000000 0.262245 0.000002 0.000000 -0.000001
46 H -0.000598 -0.000000 -0.067676 0.000001 0.000000 0.000000
47 O -0.000013 0.000000 -0.113311 0.000000 0.000000 -0.000000
48 O 0.000000 -0.000000 -0.115901 -0.000000 -0.000000 0.000000
43 44 45 46 47 48
1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
2 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
4 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
5 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
6 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
7 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
8 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
9 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
10 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
12 N 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
14 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
15 N 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
16 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
17 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
18 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
19 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
20 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
21 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
22 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
23 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
25 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
26 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
27 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
28 C 0.000023 0.000012 0.000024 -0.000001 0.000006 -0.000000
29 C -0.000042 -0.000073 0.000073 0.000008 0.000141 0.000003
30 C -0.000005 0.001194 -0.000011 0.000026 -0.000001 0.000002
31 C -0.002148 0.003187 -0.002524 -0.000261 0.006169 0.000295
32 H -0.000000 0.000000 -0.000003 -0.000000 -0.000004 -0.000000
33 C 0.004575 -0.007431 -0.000422 0.000797 -0.000149 0.000415
34 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
35 C -0.071808 -0.054639 -0.023870 0.003115 -0.005382 -0.001340
36 H 0.004851 0.000087 0.001052 -0.000027 0.008706 0.000050
37 H 0.000756 0.025935 0.000457 -0.000598 -0.000013 0.000000
38 C -0.000000 -0.000033 -0.000000 -0.000000 0.000000 -0.000000
39 C 0.364569 0.231637 0.262245 -0.067676 -0.113311 -0.115901
40 H -0.000000 -0.000006 0.000002 0.000001 0.000000 -0.000000
41 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
42 H -0.000000 -0.000006 -0.000001 0.000000 -0.000000 0.000000
43 H 0.692447 -0.044881 -0.035896 0.006820 0.002216 0.001803
44 O -0.044881 8.263935 -0.027146 0.260803 0.001689 -0.037921
45 C -0.035896 -0.027146 4.375096 -0.010636 0.503707 0.443382
46 H 0.006820 0.260803 -0.010636 0.416562 0.002213 0.083913
47 O 0.002216 0.001689 0.503707 0.002213 8.309099 -0.078470
48 O 0.001803 -0.037921 0.443382 0.083913 -0.078470 8.355513
Mulliken charges:
1
1 C -0.115645
2 C -0.088542
3 C 0.213081
4 C -0.089925
5 C -0.112136
6 C -0.090362
7 H 0.108013
8 H 0.111731
9 H 0.107799
10 H 0.108279
11 H 0.105540
12 N -0.630618
13 H 0.294238
14 C 0.788500
15 N -0.644320
16 H 0.299178
17 C 0.256130
18 C -0.037633
19 C -0.296510
20 C -0.322099
21 H 0.120547
22 S 0.248315
23 H 0.155393
24 H 0.156414
25 O -0.595983
26 H 0.360842
27 O -0.627563
28 C 0.279487
29 C -0.142474
30 C 0.312961
31 C -0.141883
32 H 0.084043
33 C -0.190345
34 O -0.555010
35 C 0.075036
36 H 0.075934
37 H 0.094442
38 C -0.082999
39 C 0.044861
40 H 0.120667
41 H 0.128891
42 H 0.122295
43 H 0.076721
44 O -0.616345
45 C 0.514469
46 H 0.304942
47 O -0.636615
48 O -0.651746
Sum of Mulliken charges = -1.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.007632
2 C 0.023190
3 C 0.213081
4 C 0.017875
5 C -0.003857
6 C 0.015179
12 N -0.336380
14 C 0.788500
15 N -0.345142
17 C 0.256130
18 C 0.082915
19 C -0.141117
20 C -0.165685
22 S 0.248315
25 O -0.595983
27 O -0.266721
28 C 0.279487
29 C -0.058431
30 C 0.312961
31 C -0.065949
33 C -0.095902
34 O -0.555010
35 C 0.075036
38 C 0.288854
39 C 0.121582
44 O -0.311404
45 C 0.514469
47 O -0.636615
48 O -0.651746
APT charges:
1
1 C -0.009137
2 C -0.079974
3 C 0.461167
4 C -0.095311
5 C -0.029734
6 C -0.026010
7 H 0.021678
8 H 0.077386
9 H 0.040172
10 H 0.020168
11 H 0.023667
12 N -1.015272
13 H 0.209787
14 C 1.954620
15 N -0.996960
16 H 0.213361
17 C 0.381254
18 C -0.181599
19 C -0.033508
20 C 0.017204
21 H 0.076423
22 S -0.097551
23 H 0.107095
24 H 0.090896
25 O -1.195501
26 H 0.652827
27 O -1.126605
28 C 0.610323
29 C -0.044200
30 C 0.630100
31 C -0.076102
32 H 0.022050
33 C -0.157327
34 O -1.137749
35 C 0.012560
36 H 0.038475
37 H 0.101211
38 C 0.645209
39 C 0.409937
40 H -0.050286
41 H 0.002351
42 H -0.052429
43 H -0.117411
44 O -0.871303
45 C 1.365580
46 H 0.440077
47 O -1.087317
48 O -1.144289
Sum of APT charges = -1.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.012540
2 C -0.002588
3 C 0.461167
4 C -0.055140
5 C -0.009565
6 C -0.002343
12 N -0.805485
14 C 1.954620
15 N -0.783599
17 C 0.381254
18 C -0.105176
19 C 0.073587
20 C 0.108100
22 S -0.097551
25 O -1.195501
27 O -0.473778
28 C 0.610323
29 C -0.022149
30 C 0.630100
31 C -0.037628
33 C -0.056116
34 O -1.137749
35 C 0.012560
38 C 0.544844
39 C 0.292526
44 O -0.431226
45 C 1.365580
47 O -1.087317
48 O -1.144289
Electronic spatial extent (au): <R**2>= 16155.4555
Charge= -1.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 32.7763 Y= 0.4372 Z= -6.4284
Tot= 33.4036
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -333.8645 YY= -166.9838 ZZ= -176.4571
XY= 8.9513 XZ= -24.4205 YZ= -4.1360
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -108.0960 YY= 58.7847 ZZ= 49.3114
XY= 8.9513 XZ= -24.4205 YZ= -4.1360
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1311.2607 YYY= 44.4107 ZZZ= -44.2869
XYY= 58.7999
XXY= -1.9672 XXZ= 10.6210 XZZ= 45.7716
YZZ= -5.4589
YYZ= 25.2069 XYZ= 15.8625
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -20568.5651 YYYY= -6008.7874 ZZZZ= -1257.9293
XXXY= 603.1679
XXXZ= -539.2469 YYYX= 59.3532 YYYZ= 74.5470
ZZZX= -83.1893
ZZZY= 13.0937 XXYY= -3475.9988 XXZZ= -2669.2653
YYZZ= -1385.0996
XXYZ= -133.0628 YYXZ= 34.5881 ZZXY= 23.0065
N-N= 2.793117523269D+03 E-N=-9.669865256087D+03 KE= 1.719272160928D+03
Exact polarizability: 379.038 3.942 320.942 3.226 22.869 275.439
Approx polarizability: 452.535 14.171 364.366 9.138 30.157 350.818
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Oct 20 17:13:34 2022, MaxMem= 27487764480 cpu:
7.3 elap: 1.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral second derivatives.
D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
GePol: Maximum number of non-zero 2nd derivatives = 286
Leave Link 701 at Thu Oct 20 17:13:53 2022, MaxMem= 27487764480 cpu:
147.3 elap: 19.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Oct 20 17:13:53 2022, MaxMem= 27487764480 cpu:
0.5 elap: 0.1
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral second derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0
IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Thu Oct 20 17:20:34 2022, MaxMem= 27487764480 cpu:
3151.5 elap: 400.7
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l716.exe)
Dipole = 1.28951757D+01 1.72008237D-01-2.52914530D+00
Polarizability= 3.79037657D+02 3.94219167D+00 3.20941797D+02
3.22583449D+00 2.28687922D+01 2.75438983D+02
Full mass-weighted force constant matrix:
Low frequencies --- -41.8562 -25.1658 -6.2671 -1.0470 -0.0001 0.0011
Low frequencies --- 0.0015 5.7084 9.9154
****** 2 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
957.9237809 1061.5807350 553.2809612
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- -41.8489 -25.1600 9.6550
Red. masses -- 4.1221 4.0277 7.9141
Frc consts -- 0.0043 0.0015 0.0004
IR Inten -- 4.5270 1.6785 2.9887
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.02 0.02 -0.05 0.08 -0.19 -0.14 -0.13 0.04
2 6 0.02 -0.01 0.02 -0.06 0.07 -0.19 -0.09 -0.12 0.04
3 6 0.03 0.01 0.01 -0.07 -0.02 0.00 -0.07 -0.05 0.00
4 6 0.01 0.04 -0.00 -0.06 -0.13 0.21 -0.10 0.01 -0.04
5 6 -0.01 0.03 -0.01 -0.04 -0.13 0.22 -0.16 -0.00 -0.04
6 6 -0.02 0.01 0.00 -0.04 -0.03 0.02 -0.17 -0.07 -0.00
7 1 -0.01 -0.04 0.03 -0.04 0.15 -0.34 -0.15 -0.19 0.06
8 1 0.03 -0.03 0.03 -0.06 0.15 -0.34 -0.06 -0.16 0.06
9 1 0.02 0.06 -0.01 -0.06 -0.20 0.36 -0.09 0.06 -0.06
10 1 -0.02 0.05 -0.02 -0.03 -0.20 0.38 -0.18 0.04 -0.07
11 1 -0.03 0.00 0.00 -0.02 -0.03 0.02 -0.21 -0.08 -0.00
12 7 0.05 0.02 0.01 -0.08 -0.03 -0.01 -0.02 -0.04 0.00
13 1 0.07 0.03 0.03 -0.17 -0.03 -0.07 0.00 -0.01 0.02
14 6 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.04 -0.00
15 7 0.06 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.01
16 1 0.25 0.06 0.10 -0.04 -0.01 -0.02 0.04 -0.00 -0.00
17 6 0.04 0.02 0.03 -0.00 -0.01 -0.01 0.10 -0.01 -0.00
18 6 -0.07 0.15 0.26 -0.00 -0.00 0.04 0.14 -0.05 0.01
19 6 0.10 -0.10 -0.17 0.02 -0.01 -0.05 0.12 0.04 -0.01
20 6 -0.09 0.11 0.21 0.02 0.00 0.03 0.19 -0.03 0.01
21 1 -0.13 0.25 0.44 -0.02 -0.00 0.07 0.13 -0.09 0.02
22 16 0.03 -0.07 -0.11 0.04 -0.00 -0.03 0.19 0.04 -0.01
23 1 0.18 -0.20 -0.36 0.02 -0.01 -0.09 0.10 0.08 -0.02
24 1 -0.16 0.18 0.34 0.02 0.00 0.06 0.23 -0.05 0.01
25 8 -0.04 -0.01 -0.02 0.03 -0.01 0.01 0.01 -0.06 -0.00
26 1 -0.01 0.00 -0.01 0.02 0.05 -0.01 -0.00 -0.11 0.02
27 8 -0.01 -0.00 -0.01 0.02 0.05 -0.02 0.01 -0.11 0.03
28 6 -0.01 -0.00 -0.01 0.02 0.04 -0.01 -0.01 -0.05 0.02
29 6 -0.01 0.00 -0.01 0.02 0.06 -0.01 -0.03 0.01 0.00
30 6 -0.01 -0.02 -0.01 0.02 0.02 -0.00 -0.01 -0.06 0.02
31 6 -0.01 0.00 -0.01 0.02 0.05 0.00 -0.05 0.07 -0.01
32 1 -0.02 0.01 -0.01 0.02 0.08 -0.01 -0.03 0.02 0.00
33 6 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.03 -0.00 0.01
34 8 -0.00 -0.03 -0.00 0.02 -0.00 -0.01 0.01 -0.13 0.03
35 6 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.07 -0.01
36 1 -0.02 0.01 -0.01 0.02 0.06 0.00 -0.06 0.13 -0.02
37 1 -0.01 -0.03 -0.00 0.02 -0.01 0.01 -0.04 -0.00 0.01
38 6 -0.01 -0.01 -0.01 0.02 -0.03 0.00 0.01 -0.15 0.04
39 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.07 0.13 -0.02
40 1 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 -0.12 0.02
41 1 -0.01 -0.01 -0.01 0.02 -0.05 0.00 0.03 -0.21 0.05
42 1 -0.02 -0.01 -0.02 0.02 -0.04 0.03 -0.04 -0.14 0.05
43 1 -0.01 -0.00 -0.01 0.02 0.02 0.03 -0.10 0.14 -0.03
44 8 -0.01 -0.01 -0.01 0.02 -0.01 0.03 -0.09 0.13 -0.02
45 6 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.02 0.17 -0.02
46 1 -0.01 -0.01 -0.01 0.02 -0.02 0.02 -0.05 0.17 -0.03
47 8 -0.01 -0.00 -0.01 0.02 0.02 -0.01 -0.01 0.17 -0.01
48 8 -0.01 -0.00 -0.01 0.02 -0.01 0.00 0.01 0.21 -0.02
4 5 6
A A A
Frequencies -- 14.9015 19.6339 25.3092
Red. masses -- 8.5947 8.5856 5.3558
Frc consts -- 0.0011 0.0019 0.0020
IR Inten -- 3.4038 9.8436 0.3342
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.02 -0.13 0.10 -0.03 0.03 -0.12 -0.11 -0.09
2 6 -0.01 0.01 -0.10 0.09 -0.03 0.01 -0.00 -0.09 -0.06
3 6 -0.01 -0.01 -0.04 0.09 -0.04 0.03 0.04 0.00 0.01
4 6 -0.01 -0.02 0.00 0.09 -0.05 0.06 -0.05 0.08 0.06
5 6 -0.02 -0.01 -0.02 0.10 -0.06 0.07 -0.17 0.07 0.03
6 6 -0.02 0.01 -0.09 0.10 -0.05 0.06 -0.21 -0.03 -0.04
7 1 -0.02 0.04 -0.18 0.10 -0.03 0.01 -0.15 -0.18 -0.15
8 1 -0.01 0.02 -0.13 0.09 -0.02 -0.02 0.06 -0.15 -0.10
9 1 -0.01 -0.04 0.05 0.09 -0.06 0.07 -0.02 0.16 0.12
10 1 -0.02 -0.02 0.01 0.10 -0.07 0.10 -0.23 0.13 0.07
11 1 -0.03 0.02 -0.11 0.10 -0.05 0.07 -0.30 -0.04 -0.06
12 7 -0.00 -0.02 -0.02 0.10 -0.03 0.01 0.16 0.02 0.04
13 1 -0.02 -0.04 -0.03 0.19 -0.01 0.07 0.25 0.05 0.09
14 6 0.01 -0.00 0.01 0.02 -0.05 -0.01 0.11 0.01 0.02
15 7 0.01 -0.01 0.03 0.09 -0.03 -0.00 0.19 0.03 0.05
16 1 -0.00 -0.04 0.02 0.25 0.02 0.08 0.26 0.05 0.08
17 6 0.01 -0.00 0.05 0.11 -0.02 0.01 0.08 -0.00 0.01
18 6 -0.00 0.01 0.08 0.15 -0.05 -0.01 0.03 0.04 -0.10
19 6 0.01 -0.01 0.05 0.12 0.01 0.03 0.02 -0.08 0.09
20 6 -0.01 0.02 0.10 0.17 -0.04 0.00 -0.08 -0.00 -0.12
21 1 -0.01 0.01 0.08 0.15 -0.09 -0.03 0.06 0.11 -0.18
22 16 -0.01 0.01 0.08 0.16 0.01 0.03 -0.11 -0.11 0.02
23 1 0.01 -0.01 0.03 0.10 0.04 0.05 0.05 -0.13 0.18
24 1 -0.02 0.03 0.12 0.20 -0.06 -0.01 -0.14 0.01 -0.19
25 8 0.03 0.02 0.01 -0.10 -0.09 -0.06 -0.00 -0.03 -0.02
26 1 0.02 -0.05 0.01 -0.10 0.10 -0.09 0.03 0.04 -0.04
27 8 0.02 -0.10 0.02 -0.10 0.16 -0.10 0.03 0.05 -0.04
28 6 0.02 -0.08 -0.02 -0.10 0.12 -0.07 0.03 0.04 -0.02
29 6 0.02 -0.14 -0.02 -0.07 0.09 -0.05 0.04 0.04 -0.01
30 6 0.03 0.01 -0.04 -0.11 0.11 -0.07 0.01 0.04 -0.02
31 6 0.02 -0.11 -0.06 -0.07 0.05 -0.02 0.04 0.03 0.01
32 1 0.02 -0.20 -0.00 -0.06 0.10 -0.05 0.05 0.04 -0.01
33 6 0.03 0.04 -0.08 -0.10 0.06 -0.04 0.01 0.02 0.00
34 8 0.03 0.05 -0.03 -0.13 0.15 -0.09 -0.00 0.04 -0.03
35 6 0.02 -0.02 -0.09 -0.08 0.03 -0.01 0.02 0.02 0.02
36 1 0.02 -0.15 -0.06 -0.05 0.03 -0.00 0.05 0.02 0.02
37 1 0.02 0.11 -0.10 -0.11 0.05 -0.03 -0.00 0.02 0.00
38 6 0.04 0.09 -0.04 -0.12 0.05 -0.06 -0.02 0.04 -0.03
39 6 0.03 0.00 -0.12 -0.08 -0.02 0.02 0.02 0.01 0.04
40 1 0.05 0.11 -0.03 -0.14 -0.01 -0.10 -0.03 0.03 -0.02
41 1 0.05 0.11 -0.03 -0.13 0.07 -0.08 -0.03 0.05 -0.05
42 1 0.04 0.10 -0.08 -0.07 0.03 0.01 -0.01 0.04 -0.03
43 1 0.09 -0.17 -0.23 -0.02 -0.04 0.03 0.03 0.01 0.05
44 8 0.01 0.24 -0.26 -0.08 -0.02 0.02 0.01 -0.01 0.05
45 6 -0.05 -0.02 0.14 -0.14 -0.07 0.05 0.01 -0.00 0.03
46 1 -0.03 0.32 -0.13 -0.13 -0.05 0.04 -0.00 -0.02 0.05
47 8 -0.06 -0.24 0.28 -0.12 -0.08 0.06 0.02 0.01 0.03
48 8 -0.09 0.20 0.18 -0.19 -0.10 0.07 -0.01 -0.02 0.04
7 8 9
A A A
Frequencies -- 34.6706 38.2284 47.2676
Red. masses -- 5.3063 7.1598 6.7835
Frc consts -- 0.0038 0.0062 0.0089
IR Inten -- 0.7894 1.0734 0.4484
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 -0.03 -0.05 -0.07 -0.06 0.08 -0.05 -0.16 0.21
2 6 -0.04 -0.04 -0.03 -0.09 -0.07 0.11 -0.04 -0.10 0.08
3 6 -0.04 -0.04 -0.02 -0.09 -0.05 0.03 -0.04 -0.05 -0.04
4 6 -0.04 -0.04 -0.03 -0.08 -0.01 -0.09 -0.05 -0.04 -0.04
5 6 -0.04 -0.03 -0.04 -0.07 0.00 -0.12 -0.05 -0.10 0.09
6 6 -0.04 -0.03 -0.05 -0.07 -0.02 -0.04 -0.06 -0.16 0.22
7 1 -0.04 -0.03 -0.05 -0.07 -0.08 0.14 -0.05 -0.20 0.30
8 1 -0.04 -0.04 -0.02 -0.09 -0.10 0.19 -0.04 -0.10 0.08
9 1 -0.04 -0.04 -0.02 -0.08 0.01 -0.15 -0.04 0.00 -0.12
10 1 -0.04 -0.03 -0.05 -0.06 0.03 -0.21 -0.06 -0.09 0.10
11 1 -0.04 -0.02 -0.07 -0.06 -0.01 -0.06 -0.06 -0.20 0.32
12 7 -0.03 -0.04 -0.01 -0.10 -0.07 0.05 -0.04 -0.02 -0.10
13 1 -0.03 -0.05 -0.01 -0.14 -0.08 0.03 -0.04 0.01 -0.10
14 6 -0.02 -0.04 -0.00 -0.06 -0.06 0.06 -0.02 -0.02 -0.12
15 7 -0.01 -0.04 0.01 -0.10 -0.06 0.04 -0.04 -0.03 -0.12
16 1 0.00 -0.04 0.01 -0.17 -0.06 0.01 -0.02 -0.05 -0.11
17 6 0.01 -0.03 0.02 -0.05 -0.07 0.02 -0.03 0.00 -0.06
18 6 0.02 -0.03 0.06 -0.03 -0.09 0.03 -0.05 0.03 0.05
19 6 0.03 -0.02 -0.01 -0.02 -0.06 -0.05 -0.03 0.04 -0.03
20 6 0.04 -0.02 0.06 0.03 -0.10 -0.02 -0.06 0.08 0.16
21 1 0.01 -0.04 0.08 -0.05 -0.10 0.08 -0.05 0.01 0.04
22 16 0.05 -0.01 0.01 0.05 -0.08 -0.10 -0.06 0.10 0.13
23 1 0.03 -0.01 -0.04 -0.02 -0.04 -0.08 -0.03 0.04 -0.08
24 1 0.05 -0.02 0.09 0.06 -0.12 -0.03 -0.08 0.11 0.25
25 8 -0.02 -0.03 -0.00 -0.00 -0.04 0.09 0.01 -0.03 -0.11
26 1 -0.01 -0.00 0.03 0.02 0.13 0.09 0.08 0.03 -0.10
27 8 0.00 -0.05 0.06 -0.01 0.20 0.04 0.07 0.06 -0.11
28 6 0.00 -0.04 0.05 0.01 0.16 0.02 0.07 0.04 -0.08
29 6 0.03 -0.16 0.08 -0.02 0.17 -0.01 0.09 0.05 -0.06
30 6 -0.03 0.10 0.01 0.06 0.12 0.03 0.05 0.02 -0.08
31 6 0.03 -0.16 0.07 0.01 0.13 -0.04 0.08 0.03 -0.03
32 1 0.06 -0.27 0.10 -0.06 0.21 -0.02 0.11 0.06 -0.07
33 6 -0.03 0.10 0.00 0.09 0.07 0.00 0.04 0.01 -0.04
34 8 -0.07 0.22 -0.01 0.08 0.12 0.05 0.03 0.02 -0.10
35 6 0.00 -0.03 0.03 0.06 0.08 -0.03 0.06 0.02 -0.02
36 1 0.06 -0.26 0.09 -0.01 0.14 -0.06 0.10 0.04 -0.01
37 1 -0.05 0.19 -0.02 0.13 0.04 0.01 0.02 -0.00 -0.03
38 6 -0.09 0.31 -0.04 0.13 0.07 0.06 -0.01 0.02 -0.10
39 6 0.00 0.00 0.02 0.10 0.00 -0.05 0.05 0.01 0.02
40 1 -0.13 0.31 0.03 0.13 0.03 0.02 -0.03 0.02 -0.08
41 1 -0.11 0.39 -0.05 0.13 0.08 0.08 -0.03 0.03 -0.13
42 1 -0.03 0.31 -0.10 0.16 0.06 0.09 -0.01 0.02 -0.10
43 1 -0.05 0.05 0.03 0.14 -0.06 -0.08 0.07 0.01 0.03
44 8 0.01 -0.04 0.04 0.15 0.05 -0.08 0.02 -0.00 0.02
45 6 0.06 0.04 -0.05 0.01 -0.07 -0.01 0.04 0.01 0.04
46 1 0.04 -0.05 0.01 0.11 0.03 -0.06 0.00 -0.01 0.03
47 8 0.07 0.09 -0.09 -0.04 -0.13 0.02 0.07 0.02 0.04
48 8 0.09 0.01 -0.07 -0.00 -0.06 -0.00 0.01 -0.01 0.05
10 11 12
A A A
Frequencies -- 63.4421 73.5983 74.9917
Red. masses -- 10.5871 5.3887 7.6707
Frc consts -- 0.0251 0.0172 0.0254
IR Inten -- 0.8777 1.6198 3.7359
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 -0.01 -0.00 -0.01 -0.08 -0.07 -0.02 0.06 -0.01
2 6 0.01 -0.00 -0.00 0.11 -0.07 -0.05 0.00 0.02 0.09
3 6 0.02 0.00 0.00 0.14 0.02 0.02 0.01 0.03 0.13
4 6 0.01 0.01 0.01 0.07 0.09 0.08 -0.01 0.07 0.07
5 6 0.01 0.00 0.01 -0.05 0.08 0.06 -0.03 0.11 -0.04
6 6 0.00 -0.00 0.00 -0.08 -0.01 -0.02 -0.04 0.11 -0.08
7 1 0.01 -0.01 -0.01 -0.04 -0.15 -0.13 -0.03 0.05 -0.04
8 1 0.02 -0.00 -0.01 0.17 -0.12 -0.10 0.01 -0.01 0.13
9 1 0.01 0.01 0.01 0.10 0.16 0.14 -0.00 0.08 0.09
10 1 0.00 0.01 0.01 -0.11 0.13 0.10 -0.04 0.15 -0.09
11 1 -0.00 -0.00 0.01 -0.17 -0.02 -0.04 -0.05 0.14 -0.17
12 7 0.03 0.01 -0.00 0.24 0.04 0.04 0.03 0.01 0.17
13 1 0.10 0.02 0.04 0.29 0.04 0.06 -0.04 -0.01 0.12
14 6 -0.04 -0.01 -0.02 0.01 -0.02 -0.04 -0.03 -0.01 0.13
15 7 -0.01 -0.00 -0.01 -0.20 -0.08 -0.12 -0.17 -0.04 0.08
16 1 0.13 0.04 0.05 -0.08 -0.05 -0.06 -0.24 -0.05 0.05
17 6 -0.00 -0.00 -0.01 -0.12 -0.04 -0.08 -0.10 -0.04 0.06
18 6 0.00 -0.01 -0.02 -0.07 -0.09 0.01 -0.04 -0.09 0.07
19 6 -0.01 0.01 0.00 -0.09 0.04 -0.10 -0.06 0.01 0.01
20 6 0.00 -0.01 -0.02 0.00 -0.03 0.07 0.04 -0.09 0.02
21 1 0.01 -0.02 -0.03 -0.09 -0.16 0.04 -0.06 -0.14 0.12
22 16 -0.00 0.00 -0.00 0.01 0.08 -0.00 0.05 -0.01 -0.04
23 1 -0.01 0.01 0.02 -0.11 0.09 -0.16 -0.09 0.05 -0.02
24 1 0.01 -0.01 -0.03 0.05 -0.04 0.14 0.10 -0.12 0.02
25 8 -0.14 -0.04 -0.05 -0.03 -0.02 -0.05 0.02 0.00 0.16
26 1 -0.08 0.15 -0.04 -0.01 -0.02 0.05 0.06 0.00 -0.10
27 8 -0.10 0.22 -0.07 -0.00 -0.03 0.06 0.01 0.09 -0.17
28 6 -0.06 0.08 -0.02 -0.01 0.00 0.05 0.04 -0.00 -0.14
29 6 -0.04 0.03 0.00 -0.01 -0.04 0.05 0.08 -0.05 -0.10
30 6 -0.05 -0.00 0.00 -0.01 0.06 0.03 0.01 -0.03 -0.13
31 6 -0.02 -0.07 0.04 -0.01 -0.03 0.02 0.08 -0.09 -0.04
32 1 -0.05 0.08 -0.01 -0.01 -0.09 0.06 0.12 -0.04 -0.10
33 6 -0.02 -0.11 0.04 -0.00 0.07 0.01 0.00 -0.06 -0.08
34 8 -0.08 0.04 -0.03 -0.01 0.10 0.04 -0.03 -0.01 -0.18
35 6 -0.01 -0.13 0.06 -0.00 0.02 0.01 0.04 -0.08 -0.04
36 1 -0.01 -0.08 0.05 -0.00 -0.07 0.02 0.11 -0.10 -0.01
37 1 -0.02 -0.15 0.06 0.00 0.11 -0.00 -0.04 -0.06 -0.08
38 6 -0.06 -0.11 0.01 0.07 -0.11 0.09 -0.06 -0.07 -0.16
39 6 -0.01 -0.10 0.04 0.01 0.01 -0.01 -0.00 -0.02 0.02
40 1 -0.10 -0.22 -0.05 0.10 -0.20 -0.05 -0.08 -0.11 -0.17
41 1 -0.08 -0.09 -0.01 0.10 -0.18 0.12 -0.07 -0.08 -0.19
42 1 0.02 -0.14 0.13 0.08 -0.13 0.24 -0.03 -0.08 -0.10
43 1 -0.07 -0.09 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.05
44 8 -0.02 -0.07 0.02 0.04 0.02 -0.02 -0.10 -0.04 0.03
45 6 0.13 0.02 0.02 -0.01 -0.01 -0.02 0.06 0.05 0.06
46 1 0.26 0.14 -0.05 0.02 0.00 -0.02 -0.12 -0.03 0.06
47 8 -0.10 -0.19 0.09 -0.02 -0.01 -0.02 0.20 0.12 0.06
48 8 0.52 0.36 -0.07 -0.02 -0.03 -0.02 -0.03 0.02 0.09
13 14 15
A A A
Frequencies -- 84.4748 101.7865 114.1263
Red. masses -- 3.5408 7.3957 6.3943
Frc consts -- 0.0149 0.0451 0.0491
IR Inten -- 7.2205 4.9771 24.6127
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.02 -0.03 0.01 0.00 -0.04 -0.00 -0.12 0.03
2 6 0.04 -0.02 -0.01 0.01 -0.00 -0.02 0.05 -0.03 -0.14
3 6 0.05 0.00 0.02 0.01 -0.01 0.00 0.06 0.03 -0.18
4 6 0.02 0.03 0.04 0.01 -0.01 0.02 0.03 0.03 -0.11
5 6 -0.01 0.03 0.02 0.01 -0.00 0.00 -0.01 -0.05 0.06
6 6 -0.03 0.01 -0.02 0.01 0.00 -0.03 -0.03 -0.14 0.15
7 1 -0.01 -0.04 -0.06 0.01 0.01 -0.06 -0.01 -0.18 0.09
8 1 0.05 -0.04 -0.02 0.01 0.00 -0.03 0.07 -0.04 -0.20
9 1 0.03 0.05 0.06 0.01 -0.01 0.04 0.04 0.08 -0.14
10 1 -0.03 0.05 0.03 0.01 -0.01 0.01 -0.04 -0.06 0.15
11 1 -0.05 0.01 -0.04 0.00 0.01 -0.04 -0.06 -0.21 0.31
12 7 0.08 0.01 0.03 0.03 0.00 -0.01 0.06 0.02 -0.14
13 1 0.06 0.00 0.02 0.16 0.03 0.08 0.11 -0.05 -0.11
14 6 0.02 -0.01 0.01 -0.09 -0.04 -0.05 0.07 0.10 0.01
15 7 -0.08 -0.03 -0.02 0.00 -0.00 -0.04 -0.05 0.00 0.10
16 1 -0.11 -0.04 -0.04 0.29 0.09 0.10 -0.36 -0.16 -0.06
17 6 -0.04 -0.02 -0.02 0.01 0.00 -0.03 -0.06 0.01 0.12
18 6 -0.01 -0.05 0.01 0.01 -0.00 -0.04 -0.02 -0.03 0.07
19 6 -0.03 0.02 -0.02 -0.00 0.02 0.00 -0.03 0.00 0.07
20 6 0.02 -0.03 0.02 0.01 0.01 -0.02 0.03 -0.07 -0.03
21 1 -0.02 -0.07 0.02 0.02 -0.01 -0.06 -0.04 -0.03 0.11
22 16 0.02 0.02 0.00 -0.00 0.03 0.01 0.04 -0.05 -0.06
23 1 -0.04 0.04 -0.04 -0.01 0.03 0.02 -0.04 0.02 0.06
24 1 0.05 -0.04 0.04 0.01 0.01 -0.02 0.07 -0.10 -0.09
25 8 0.05 0.00 0.02 -0.26 -0.11 -0.12 0.16 0.30 0.05
26 1 0.02 -0.06 -0.00 -0.09 0.17 0.07 -0.09 0.11 -0.01
27 8 0.03 -0.04 -0.01 -0.12 0.18 0.04 -0.08 0.10 -0.01
28 6 0.01 -0.01 -0.01 -0.05 0.03 0.05 -0.07 0.03 0.01
29 6 -0.01 0.10 -0.03 -0.08 0.01 0.01 -0.07 -0.01 0.00
30 6 0.02 -0.08 0.01 0.03 -0.10 0.08 -0.03 -0.02 0.02
31 6 -0.02 0.12 -0.02 -0.04 -0.06 -0.02 -0.04 -0.06 -0.01
32 1 -0.02 0.17 -0.05 -0.15 0.10 -0.00 -0.09 0.02 -0.00
33 6 0.01 -0.07 0.02 0.07 -0.17 0.05 -0.01 -0.07 0.01
34 8 0.04 -0.17 0.02 0.07 -0.12 0.12 -0.02 0.00 0.05
35 6 -0.01 0.03 0.01 0.03 -0.12 -0.01 -0.02 -0.07 -0.01
36 1 -0.04 0.21 -0.04 -0.08 -0.03 -0.06 -0.05 -0.06 -0.02
37 1 0.02 -0.13 0.04 0.12 -0.22 0.05 0.01 -0.08 0.01
38 6 -0.10 0.24 -0.08 0.04 0.14 0.06 0.02 0.04 0.03
39 6 -0.01 -0.00 0.02 0.02 -0.04 -0.07 -0.03 -0.03 -0.02
40 1 -0.12 0.44 0.17 0.02 0.23 0.19 -0.00 0.03 0.04
41 1 -0.13 0.32 -0.11 0.03 0.24 0.07 0.01 0.10 0.05
42 1 -0.17 0.29 -0.38 0.06 0.16 -0.15 0.06 0.04 -0.00
43 1 0.01 0.00 0.03 -0.03 -0.07 -0.12 -0.05 -0.03 -0.03
44 8 0.00 -0.02 0.03 0.00 0.05 -0.12 -0.06 -0.01 -0.03
45 6 -0.02 -0.02 0.00 0.08 0.03 0.02 0.01 0.01 0.00
46 1 0.05 -0.00 0.01 -0.08 0.05 -0.04 -0.06 0.01 -0.01
47 8 -0.10 -0.06 0.01 0.29 0.12 0.02 0.08 0.04 0.01
48 8 0.05 0.02 -0.02 -0.10 -0.02 0.07 -0.02 0.02 0.02
16 17 18
A A A
Frequencies -- 136.0846 156.1502 172.9426
Red. masses -- 7.4630 5.1843 5.5280
Frc consts -- 0.0814 0.0745 0.0974
IR Inten -- 36.6255 14.0521 13.9267
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00
2 6 -0.01 -0.03 0.08 -0.00 0.01 -0.01 0.00 -0.00 0.00
3 6 -0.01 -0.04 0.09 -0.00 0.01 -0.01 0.00 -0.00 0.00
4 6 -0.01 -0.03 0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.00
5 6 -0.01 0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00
6 6 -0.00 0.03 -0.08 0.00 -0.00 0.01 -0.00 -0.00 0.00
7 1 -0.01 0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.00
8 1 -0.01 -0.05 0.12 -0.00 0.01 -0.01 -0.00 -0.00 0.00
9 1 -0.01 -0.04 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00
10 1 -0.00 0.02 -0.08 0.00 -0.01 0.01 -0.00 0.00 -0.00
11 1 0.00 0.07 -0.17 0.00 -0.00 0.01 -0.00 -0.00 0.00
12 7 -0.02 -0.03 0.06 0.00 0.00 -0.01 0.00 -0.00 0.00
13 1 -0.23 -0.00 -0.07 0.05 0.01 0.02 -0.01 -0.00 -0.00
14 6 0.17 -0.04 0.01 -0.03 0.00 -0.01 -0.00 -0.00 -0.00
15 7 0.06 -0.01 -0.13 -0.01 -0.00 0.01 -0.01 -0.00 -0.01
16 1 -0.23 -0.03 -0.26 0.09 0.02 0.06 0.04 0.01 0.02
17 6 0.08 -0.03 -0.19 -0.01 0.00 0.02 -0.00 -0.00 -0.00
18 6 0.02 0.03 -0.09 -0.00 -0.00 0.01 -0.00 -0.01 -0.00
19 6 0.06 -0.04 -0.16 -0.01 0.01 0.02 -0.00 0.00 0.00
20 6 -0.05 0.08 0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.00
21 1 0.03 0.04 -0.10 -0.00 -0.01 0.01 -0.00 -0.01 -0.00
22 16 -0.05 0.05 0.06 0.00 -0.00 -0.01 0.00 0.00 0.00
23 1 0.08 -0.07 -0.19 -0.01 0.01 0.02 -0.00 0.00 0.00
24 1 -0.10 0.14 0.17 0.01 -0.01 -0.02 0.00 -0.00 -0.00
25 8 0.40 -0.08 0.09 -0.09 -0.01 -0.03 -0.01 -0.01 -0.01
26 1 -0.12 0.01 -0.01 -0.01 -0.07 -0.01 0.01 0.17 -0.05
27 8 -0.10 0.11 -0.03 -0.00 -0.13 0.02 -0.02 0.25 -0.10
28 6 -0.10 0.04 0.01 -0.02 -0.02 -0.04 0.04 0.00 -0.01
29 6 -0.10 0.01 -0.00 -0.05 0.05 -0.08 0.11 -0.19 0.05
30 6 -0.06 -0.01 0.02 0.01 0.02 -0.06 0.04 -0.03 -0.00
31 6 -0.07 -0.05 -0.02 -0.03 0.06 -0.12 0.11 -0.20 0.05
32 1 -0.14 0.04 -0.00 -0.07 0.05 -0.07 0.14 -0.27 0.07
33 6 -0.03 -0.08 -0.00 0.02 0.01 -0.11 0.01 0.05 -0.02
34 8 -0.03 0.05 0.08 0.09 0.08 0.05 0.10 -0.15 0.06
35 6 -0.04 -0.08 -0.02 0.01 0.01 -0.11 0.02 0.02 0.00
36 1 -0.09 -0.05 -0.04 -0.06 0.08 -0.15 0.16 -0.34 0.11
37 1 0.01 -0.09 -0.00 0.07 0.01 -0.12 -0.01 0.13 -0.04
38 6 0.08 0.06 0.07 0.32 0.10 0.03 0.15 0.04 0.01
39 6 -0.05 -0.05 -0.02 -0.04 -0.02 0.05 -0.03 0.09 0.03
40 1 0.06 0.00 0.03 0.36 0.07 -0.08 0.33 0.28 0.01
41 1 0.09 0.13 0.13 0.37 0.16 0.18 0.23 -0.14 0.13
42 1 0.16 0.04 0.05 0.39 0.09 -0.03 -0.09 0.11 -0.14
43 1 -0.08 -0.04 -0.02 0.03 0.08 0.17 -0.03 0.13 0.07
44 8 -0.10 -0.04 -0.03 -0.22 -0.18 0.13 -0.07 0.03 0.06
45 6 0.00 0.01 0.00 -0.00 0.01 0.05 -0.10 0.05 -0.02
46 1 -0.08 -0.01 -0.02 -0.13 -0.15 0.08 -0.07 0.01 0.05
47 8 0.06 0.02 0.01 -0.01 -0.00 0.06 -0.24 0.01 -0.05
48 8 -0.01 0.03 0.01 0.04 0.05 0.04 -0.06 0.00 -0.05
19 20 21
A A A
Frequencies -- 209.0132 237.7628 258.0585
Red. masses -- 1.8949 5.7879 4.4152
Frc consts -- 0.0488 0.1928 0.1732
IR Inten -- 4.7859 5.9521 0.3831
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.00 0.00 -0.02 0.17 0.05 0.00 0.01 -0.02
2 6 -0.00 0.00 0.00 -0.03 0.21 -0.07 0.01 0.04 -0.11
3 6 -0.00 0.00 0.00 -0.04 0.13 -0.07 0.01 0.03 -0.06
4 6 -0.00 0.00 0.00 -0.06 0.19 -0.09 0.01 0.05 -0.10
5 6 -0.00 0.00 0.00 -0.04 0.14 0.05 0.00 0.01 -0.01
6 6 -0.00 0.00 0.00 -0.03 0.13 0.18 0.00 -0.04 0.09
7 1 -0.00 0.00 0.00 -0.03 0.15 0.08 0.00 -0.00 -0.00
8 1 -0.00 0.00 0.00 -0.06 0.26 -0.10 0.01 0.06 -0.16
9 1 -0.00 0.00 0.00 -0.05 0.23 -0.14 0.01 0.07 -0.13
10 1 -0.00 0.00 0.00 -0.02 0.11 0.07 0.00 0.00 0.02
11 1 -0.00 0.00 0.00 -0.02 0.06 0.34 -0.00 -0.09 0.22
12 7 0.00 0.00 -0.00 -0.01 0.06 -0.02 0.01 -0.02 0.06
13 1 0.02 0.01 0.01 -0.27 0.03 -0.18 0.14 -0.07 0.14
14 6 -0.00 -0.00 -0.00 0.02 -0.01 -0.08 -0.03 -0.02 0.09
15 7 0.00 -0.00 0.00 -0.01 -0.08 -0.08 0.01 0.03 0.05
16 1 -0.02 -0.01 -0.01 0.24 -0.04 0.03 -0.29 0.02 -0.09
17 6 -0.00 -0.00 0.00 0.03 -0.12 -0.05 0.04 -0.03 -0.08
18 6 -0.00 -0.00 0.00 0.05 -0.16 0.00 0.02 -0.01 -0.06
19 6 -0.00 -0.00 0.00 0.03 -0.15 -0.04 0.04 -0.04 -0.10
20 6 0.00 -0.00 0.00 0.03 -0.13 0.08 -0.01 0.02 0.02
21 1 -0.00 -0.01 0.00 0.05 -0.21 -0.01 0.03 -0.00 -0.07
22 16 0.00 -0.00 -0.00 0.03 -0.12 0.09 -0.01 0.02 0.03
23 1 -0.00 -0.00 0.00 0.04 -0.16 -0.05 0.05 -0.04 -0.11
24 1 0.00 -0.00 0.00 0.01 -0.11 0.12 -0.03 0.05 0.07
25 8 -0.01 -0.00 -0.01 0.04 -0.05 -0.08 -0.04 -0.06 0.09
26 1 0.03 -0.00 -0.01 -0.02 -0.01 -0.08 0.07 0.12 0.30
27 8 0.03 0.01 -0.02 0.01 -0.02 -0.04 -0.02 0.07 0.21
28 6 0.04 -0.04 0.01 -0.01 -0.00 -0.00 0.05 0.02 0.05
29 6 0.03 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.04 -0.02
30 6 0.03 -0.07 0.02 -0.02 -0.01 0.00 0.11 0.03 0.02
31 6 0.02 0.02 0.01 -0.01 0.00 0.01 0.02 -0.02 -0.08
32 1 0.03 0.03 -0.01 0.00 0.02 0.00 -0.05 -0.07 -0.01
33 6 0.05 -0.15 0.05 -0.02 -0.01 0.01 0.10 0.05 -0.03
34 8 -0.01 0.09 -0.02 -0.01 0.00 0.02 0.07 -0.02 -0.04
35 6 0.02 -0.04 0.02 -0.01 -0.01 0.02 0.05 0.03 -0.10
36 1 0.00 0.11 -0.01 -0.01 0.01 0.02 0.00 -0.05 -0.11
37 1 0.06 -0.20 0.06 -0.02 -0.02 0.01 0.15 0.06 -0.04
38 6 0.04 0.01 -0.00 0.02 0.02 0.01 -0.15 -0.06 -0.02
39 6 -0.01 0.03 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.03
40 1 -0.32 -0.39 0.06 0.07 0.06 -0.01 -0.31 -0.15 0.11
41 1 -0.11 0.50 -0.10 0.05 -0.03 0.06 -0.26 0.04 -0.22
42 1 0.56 -0.12 0.05 -0.03 0.03 -0.00 -0.06 -0.09 0.05
43 1 -0.04 0.03 -0.01 -0.02 -0.02 -0.02 0.06 0.09 0.05
44 8 -0.02 0.04 -0.00 0.02 0.02 -0.01 -0.13 -0.09 0.02
45 6 -0.04 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01
46 1 -0.02 0.05 0.01 0.02 0.02 -0.01 -0.10 -0.08 0.00
47 8 -0.09 0.02 -0.03 0.01 0.00 -0.00 -0.02 -0.03 0.01
48 8 -0.04 -0.00 -0.02 0.00 -0.00 -0.00 -0.03 0.03 -0.00
22 23 24
A A A
Frequencies -- 268.4192 270.0248 277.5752
Red. masses -- 2.0365 3.3600 1.7584
Frc consts -- 0.0864 0.1443 0.0798
IR Inten -- 43.0427 10.2729 9.4511
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.02 -0.02 -0.01 0.01 0.03 -0.00 -0.00 -0.00
2 6 0.01 0.01 -0.08 -0.00 -0.03 0.10 0.00 0.00 -0.01
3 6 0.01 0.01 -0.04 -0.00 -0.01 0.05 0.00 0.00 -0.00
4 6 0.02 0.02 -0.08 -0.01 -0.02 0.09 0.00 0.01 -0.01
5 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.00 -0.00
6 6 0.00 -0.06 0.06 -0.01 0.05 -0.07 -0.00 -0.01 0.01
7 1 0.00 -0.03 -0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.00
8 1 0.02 0.00 -0.10 -0.01 -0.04 0.14 0.01 0.00 -0.01
9 1 0.02 0.04 -0.12 -0.01 -0.03 0.12 0.00 0.01 -0.02
10 1 -0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00
11 1 -0.01 -0.10 0.16 -0.01 0.10 -0.18 -0.00 -0.01 0.02
12 7 0.01 -0.03 0.08 -0.01 0.03 -0.07 0.00 -0.01 0.01
13 1 -0.40 -0.15 -0.18 -0.34 0.05 -0.28 -0.16 -0.03 -0.09
14 6 0.02 -0.02 0.06 0.05 0.02 -0.12 0.01 -0.01 -0.00
15 7 -0.04 -0.01 -0.02 -0.02 -0.05 -0.09 -0.01 -0.01 -0.02
16 1 0.64 0.19 0.31 0.56 0.03 0.18 0.27 0.05 0.11
17 6 -0.02 0.03 0.03 -0.03 0.01 0.07 -0.01 0.01 0.02
18 6 -0.02 0.04 0.01 -0.01 -0.01 0.06 -0.01 0.01 0.01
19 6 -0.03 0.06 0.04 -0.04 0.02 0.10 -0.02 0.02 0.03
20 6 -0.01 0.03 -0.02 0.01 -0.03 -0.01 0.00 0.00 -0.01
21 1 -0.01 0.05 -0.01 -0.01 -0.02 0.05 -0.01 0.01 0.01
22 16 -0.01 0.03 -0.03 0.02 -0.04 -0.02 0.00 0.00 -0.01
23 1 -0.04 0.07 0.06 -0.04 0.02 0.11 -0.02 0.03 0.04
24 1 0.01 0.01 -0.06 0.03 -0.06 -0.06 0.01 -0.01 -0.02
25 8 0.04 -0.10 0.07 0.08 0.05 -0.11 0.03 -0.03 0.00
26 1 0.02 -0.03 0.00 0.04 0.10 0.14 -0.03 -0.00 -0.02
27 8 0.01 -0.01 -0.01 0.01 0.05 0.12 -0.02 0.01 -0.02
28 6 0.01 -0.01 0.00 0.04 0.02 0.04 -0.03 0.02 -0.01
29 6 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.01
30 6 0.00 -0.02 0.00 0.07 0.02 0.03 -0.03 0.03 -0.01
31 6 -0.00 0.01 0.00 0.01 -0.01 -0.05 -0.01 -0.02 0.01
32 1 0.00 0.03 -0.01 -0.05 -0.01 -0.00 0.01 -0.08 0.02
33 6 0.01 -0.06 0.02 0.08 -0.01 -0.00 -0.05 0.13 -0.04
34 8 -0.02 0.04 -0.01 0.03 0.03 -0.01 0.02 -0.11 0.03
35 6 0.00 -0.03 0.02 0.03 -0.01 -0.06 -0.03 0.07 -0.02
36 1 -0.01 0.05 -0.00 -0.00 -0.01 -0.07 0.01 -0.11 0.03
37 1 0.01 -0.06 0.02 0.12 0.00 -0.01 -0.06 0.13 -0.04
38 6 0.01 0.01 -0.00 -0.11 -0.03 0.01 0.01 -0.01 0.01
39 6 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.00
40 1 0.12 0.11 -0.07 -0.13 -0.01 0.06 -0.34 -0.31 0.17
41 1 0.06 -0.16 0.05 -0.14 -0.11 -0.09 -0.15 0.49 -0.10
42 1 -0.14 0.04 0.02 -0.19 -0.02 0.08 0.48 -0.12 -0.07
43 1 -0.02 -0.01 -0.01 0.02 0.05 0.02 0.03 0.00 0.01
44 8 -0.00 0.02 -0.01 -0.11 -0.06 -0.01 0.04 -0.02 0.01
45 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.00
46 1 -0.01 0.02 0.00 -0.09 -0.04 -0.01 0.04 -0.05 -0.01
47 8 -0.02 0.01 -0.01 -0.02 -0.02 -0.00 0.05 -0.02 0.02
48 8 -0.00 -0.00 -0.00 -0.03 0.03 -0.01 0.01 0.01 0.01
25 26 27
A A A
Frequencies -- 322.1727 337.7199 342.2337
Red. masses -- 3.0233 6.1724 5.9504
Frc consts -- 0.1849 0.4148 0.4106
IR Inten -- 9.8279 6.9039 19.4604
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00
2 6 0.01 -0.04 0.03 -0.00 0.02 -0.00 -0.00 0.01 -0.00
3 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
4 6 0.02 -0.03 0.03 -0.01 0.02 -0.00 -0.01 0.01 -0.00
5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00
6 6 0.00 -0.02 -0.05 -0.00 0.02 0.02 -0.00 0.01 0.01
7 1 -0.00 -0.04 0.01 0.00 0.02 -0.00 0.00 0.01 -0.00
8 1 0.03 -0.07 0.06 -0.01 0.04 -0.02 -0.00 0.01 0.00
9 1 0.02 -0.04 0.04 -0.01 0.03 -0.01 -0.00 0.01 -0.00
10 1 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.01
11 1 -0.01 -0.00 -0.09 -0.00 0.02 0.03 -0.00 0.01 0.01
12 7 -0.01 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01
13 1 -0.35 -0.07 -0.21 0.14 0.05 0.06 0.06 0.02 0.02
14 6 -0.03 0.06 0.05 0.03 -0.03 -0.05 0.01 -0.01 -0.02
15 7 -0.07 0.01 0.02 0.03 -0.02 -0.05 0.01 -0.01 -0.02
16 1 0.58 0.28 0.35 -0.23 -0.16 -0.18 -0.10 -0.07 -0.08
17 6 0.04 -0.04 -0.09 -0.01 0.02 0.04 -0.00 0.01 0.02
18 6 0.05 -0.05 -0.09 -0.02 0.03 0.06 -0.01 0.01 0.02
19 6 0.06 -0.08 -0.14 -0.03 0.04 0.09 -0.01 0.02 0.04
20 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00
21 1 0.06 -0.07 -0.14 -0.03 0.04 0.08 -0.01 0.02 0.03
22 16 -0.01 -0.01 0.05 0.01 -0.01 -0.03 0.00 -0.00 -0.01
23 1 0.06 -0.09 -0.13 -0.03 0.04 0.09 -0.01 0.01 0.04
24 1 -0.02 0.02 0.07 0.01 -0.01 -0.04 0.00 -0.00 -0.02
25 8 -0.06 0.20 0.05 0.08 -0.11 -0.04 0.04 -0.04 -0.02
26 1 -0.03 0.08 0.08 -0.07 0.14 0.34 -0.07 0.05 0.15
27 8 -0.06 -0.00 0.06 -0.16 -0.02 0.26 -0.15 0.11 0.04
28 6 -0.02 -0.02 -0.02 -0.08 0.04 -0.05 -0.02 -0.19 0.02
29 6 -0.02 -0.01 -0.01 -0.09 0.03 -0.06 -0.01 -0.21 0.03
30 6 0.00 -0.01 -0.03 0.02 0.02 -0.09 0.02 -0.13 -0.01
31 6 -0.02 0.00 0.01 -0.04 -0.08 0.02 -0.10 0.15 -0.04
32 1 0.01 -0.01 -0.02 -0.04 0.05 -0.07 0.03 -0.25 0.04
33 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 -0.07 -0.01
34 8 -0.00 -0.01 -0.05 0.01 -0.06 -0.15 -0.04 0.05 -0.07
35 6 0.00 0.01 0.01 0.03 -0.06 0.02 -0.04 0.17 -0.04
36 1 -0.02 0.00 0.00 -0.04 -0.15 0.02 -0.17 0.29 -0.12
37 1 -0.02 -0.02 -0.00 -0.04 -0.02 -0.01 -0.01 -0.09 -0.00
38 6 0.04 -0.00 -0.07 0.11 -0.02 -0.20 0.04 0.00 -0.07
39 6 0.01 0.01 0.03 0.04 -0.02 0.10 0.02 0.12 -0.01
40 1 0.05 -0.01 -0.09 0.13 -0.03 -0.24 0.16 0.06 -0.18
41 1 0.06 0.03 -0.03 0.14 0.05 -0.10 0.11 -0.13 0.02
42 1 0.07 -0.01 -0.09 0.17 -0.03 -0.27 -0.06 0.02 -0.05
43 1 0.01 -0.00 0.02 0.05 -0.09 0.05 0.01 0.20 0.05
44 8 0.05 0.03 0.03 0.07 0.15 0.03 0.24 -0.13 0.14
45 6 0.00 0.01 0.02 0.01 0.00 0.11 -0.01 0.05 -0.05
46 1 0.04 0.02 0.03 -0.01 0.20 0.13 0.27 -0.38 -0.09
47 8 -0.02 0.03 0.00 -0.11 0.13 -0.02 0.07 -0.06 0.07
48 8 0.02 -0.02 0.02 0.12 -0.13 0.06 -0.10 0.13 0.01
28 29 30
A A A
Frequencies -- 373.7086 387.8553 391.8382
Red. masses -- 5.8086 3.7010 5.7962
Frc consts -- 0.4780 0.3280 0.5243
IR Inten -- 11.3169 8.8441 6.3559
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.00 -0.00 -0.01 0.05 0.02 0.00 -0.01 -0.00
2 6 -0.00 -0.00 0.00 -0.11 0.02 -0.01 0.01 -0.00 -0.00
3 6 -0.00 -0.00 -0.00 -0.11 -0.02 -0.01 0.01 -0.00 0.00
4 6 -0.00 -0.00 -0.00 -0.09 -0.06 -0.02 0.01 0.00 0.00
5 6 0.00 -0.00 0.00 0.02 -0.05 -0.03 -0.00 0.00 -0.00
6 6 0.00 -0.00 -0.00 0.04 0.00 0.01 -0.00 -0.00 0.00
7 1 0.00 0.00 -0.00 0.02 0.11 0.05 -0.00 -0.01 -0.00
8 1 -0.00 -0.00 0.01 -0.17 0.08 0.01 0.01 -0.00 -0.01
9 1 -0.00 -0.00 -0.00 -0.12 -0.14 -0.05 0.01 0.01 0.00
10 1 0.00 -0.01 0.01 0.07 -0.10 -0.06 -0.01 0.01 -0.00
11 1 0.00 -0.00 0.00 0.09 0.00 0.03 -0.01 -0.00 0.00
12 7 0.00 0.00 0.00 0.12 0.02 0.01 -0.01 -0.00 0.00
13 1 0.00 0.00 0.00 0.41 0.14 0.20 -0.04 -0.02 -0.01
14 6 0.00 0.00 0.00 0.14 0.03 0.04 -0.02 -0.01 0.00
15 7 -0.00 -0.00 -0.00 0.20 0.05 0.07 -0.04 -0.01 -0.01
16 1 0.01 0.01 0.01 0.46 0.09 0.19 -0.05 -0.01 -0.02
17 6 0.00 0.00 -0.00 -0.14 -0.06 -0.03 0.02 0.01 0.01
18 6 0.00 0.00 -0.00 -0.12 -0.13 -0.01 0.02 0.02 0.00
19 6 0.00 -0.00 -0.00 -0.13 -0.00 -0.07 0.02 0.00 0.01
20 6 -0.00 0.00 0.00 0.01 -0.07 0.04 -0.00 0.01 -0.01
21 1 0.00 -0.00 -0.00 -0.14 -0.25 0.02 0.02 0.04 -0.01
22 16 -0.00 -0.00 -0.00 0.02 0.07 -0.02 -0.00 -0.01 0.00
23 1 0.00 -0.00 0.00 -0.20 0.11 -0.12 0.03 -0.02 0.02
24 1 -0.00 0.00 -0.00 0.09 -0.10 0.10 -0.02 0.02 -0.02
25 8 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00
26 1 -0.08 -0.09 -0.10 -0.02 0.03 -0.02 -0.11 -0.08 -0.16
27 8 -0.08 0.04 -0.13 -0.01 -0.01 0.00 -0.04 -0.13 -0.07
28 6 -0.04 -0.16 0.02 -0.01 0.01 -0.01 -0.12 0.11 -0.07
29 6 -0.03 -0.15 0.01 -0.01 0.01 -0.01 -0.10 0.10 -0.07
30 6 0.01 -0.07 0.01 0.00 0.00 -0.00 -0.01 0.05 -0.04
31 6 -0.05 0.11 -0.15 0.00 -0.02 -0.01 0.04 -0.20 -0.07
32 1 -0.06 -0.19 0.03 -0.01 0.01 -0.01 -0.14 0.11 -0.07
33 6 0.04 0.01 -0.14 0.01 -0.01 -0.01 0.09 -0.09 -0.11
34 8 0.04 0.07 0.10 0.01 0.00 0.00 0.07 0.03 0.08
35 6 0.04 0.12 -0.15 0.01 -0.01 -0.01 0.12 -0.13 -0.08
36 1 -0.15 0.18 -0.26 -0.00 -0.03 -0.01 0.01 -0.35 -0.12
37 1 0.04 0.03 -0.14 0.01 -0.01 -0.01 0.10 -0.11 -0.10
38 6 -0.13 -0.00 0.15 -0.01 -0.00 0.01 -0.11 -0.00 0.12
39 6 0.08 -0.00 0.06 0.01 0.01 0.00 0.09 0.10 0.02
40 1 -0.17 0.01 0.22 -0.02 0.00 0.02 -0.18 0.00 0.23
41 1 -0.18 -0.09 -0.01 -0.02 -0.01 -0.01 -0.18 -0.06 -0.05
42 1 -0.21 0.01 0.25 -0.02 -0.00 0.01 -0.18 0.00 0.21
43 1 0.27 -0.08 0.10 0.00 0.02 0.01 0.00 0.19 0.06
44 8 -0.04 0.13 0.00 0.02 -0.00 0.01 0.23 -0.05 0.12
45 6 0.05 -0.05 0.14 -0.00 0.01 0.00 -0.00 0.13 0.01
46 1 -0.12 0.25 0.16 0.02 -0.03 -0.00 0.17 -0.28 -0.01
47 8 -0.06 0.10 -0.00 -0.01 0.01 0.00 -0.12 0.07 0.03
48 8 0.20 -0.19 0.07 -0.01 0.01 0.00 -0.09 0.08 0.05
31 32 33
A A A
Frequencies -- 401.6741 424.4876 464.0344
Red. masses -- 3.3756 2.9989 3.4156
Frc consts -- 0.3209 0.3184 0.4333
IR Inten -- 37.5342 1.3073 48.4597
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.05 -0.03 -0.00 -0.09 0.19 0.00 -0.00 -0.01
2 6 0.13 -0.02 0.03 0.02 0.09 -0.20 0.04 0.01 0.01
3 6 0.12 0.03 -0.01 0.01 0.01 -0.00 0.03 -0.00 -0.00
4 6 0.10 0.07 0.02 0.01 -0.07 0.20 0.03 0.02 0.00
5 6 -0.03 0.05 0.05 -0.00 0.09 -0.19 -0.02 0.01 0.01
6 6 -0.05 0.01 -0.02 -0.01 -0.00 -0.00 -0.02 0.01 0.00
7 1 -0.02 -0.12 -0.07 -0.01 -0.19 0.42 -0.01 -0.03 -0.04
8 1 0.19 -0.10 0.03 0.03 0.17 -0.41 0.05 0.00 -0.02
9 1 0.14 0.17 0.04 0.01 -0.16 0.43 0.04 0.06 0.01
10 1 -0.08 0.10 0.10 -0.01 0.19 -0.40 -0.03 0.02 0.01
11 1 -0.10 0.01 -0.05 -0.01 -0.00 -0.00 -0.03 0.01 -0.01
12 7 -0.18 -0.04 -0.04 -0.02 -0.00 -0.01 -0.11 -0.02 -0.06
13 1 -0.62 -0.16 -0.33 -0.05 -0.02 -0.02 0.45 0.06 0.29
14 6 -0.03 -0.01 -0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.03
15 7 0.22 0.06 0.09 0.01 0.00 0.00 -0.02 0.01 -0.02
16 1 -0.18 -0.08 -0.10 0.01 0.01 0.01 0.21 0.15 0.10
17 6 -0.09 -0.04 -0.02 -0.00 -0.00 -0.00 0.03 -0.04 -0.10
18 6 -0.08 -0.08 -0.00 -0.00 -0.00 -0.00 0.05 -0.07 -0.15
19 6 -0.08 -0.01 -0.04 -0.00 -0.00 -0.00 -0.06 0.06 0.16
20 6 0.01 -0.04 0.02 0.00 -0.00 0.00 -0.08 0.10 0.26
21 1 -0.10 -0.16 0.04 -0.00 -0.01 0.00 0.09 -0.14 -0.27
22 16 0.02 0.04 -0.01 0.00 0.00 0.00 0.03 -0.04 -0.09
23 1 -0.13 0.07 -0.08 -0.01 0.00 -0.00 -0.12 0.13 0.33
24 1 0.06 -0.06 0.06 0.00 -0.00 0.00 -0.12 0.14 0.37
25 8 -0.03 -0.04 -0.01 0.00 -0.01 0.00 0.02 0.02 0.04
26 1 0.00 0.01 -0.00 -0.01 0.05 -0.02 -0.01 0.00 -0.01
27 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
28 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00
29 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00
30 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
32 1 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00
33 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
34 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00
35 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
36 1 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00
37 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00
38 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00
39 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00
40 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00
41 1 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00
42 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00
43 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00
44 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00
45 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00
46 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00
47 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00
48 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
34 35 36
A A A
Frequencies -- 465.7889 471.6311 487.2341
Red. masses -- 1.9876 3.4368 6.6870
Frc consts -- 0.2541 0.4504 0.9353
IR Inten -- 166.3925 2.0049 16.8203
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00
2 6 0.05 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00
3 6 0.04 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00
4 6 0.03 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00
5 6 -0.02 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00
6 6 -0.03 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00
7 1 -0.01 -0.04 -0.02 0.00 0.01 -0.02 -0.00 -0.00 0.00
8 1 0.07 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00
9 1 0.05 0.08 0.03 -0.00 0.00 -0.02 0.00 0.00 0.00
10 1 -0.03 0.02 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.00
11 1 -0.04 0.04 -0.03 0.00 -0.01 0.01 -0.00 0.00 -0.00
12 7 -0.15 -0.03 -0.11 0.01 0.00 0.01 -0.01 0.00 -0.00
13 1 0.67 0.08 0.40 -0.05 -0.00 -0.03 0.05 0.01 0.03
14 6 -0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00
15 7 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
16 1 0.41 0.12 0.22 -0.03 -0.01 -0.02 0.02 0.01 0.02
17 6 -0.02 0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
18 6 -0.02 0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.01
19 6 0.02 -0.03 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00
20 6 0.03 -0.04 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.01
21 1 -0.03 0.03 0.08 0.00 0.00 -0.00 0.00 -0.01 -0.01
22 16 -0.02 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00
23 1 0.04 -0.05 -0.13 -0.00 0.00 0.01 -0.00 0.00 0.00
24 1 0.05 -0.07 -0.14 -0.00 0.00 0.01 -0.00 0.00 0.01
25 8 0.06 -0.04 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00
26 1 -0.01 -0.01 -0.00 -0.04 -0.01 -0.05 0.18 0.02 0.10
27 8 0.00 -0.00 -0.00 0.01 -0.06 0.01 0.14 0.07 0.05
28 6 -0.00 0.01 -0.00 -0.07 0.22 -0.06 0.13 0.03 0.02
29 6 0.00 -0.01 0.00 0.05 -0.18 0.06 0.06 -0.09 -0.08
30 6 -0.00 0.01 -0.00 -0.07 0.23 -0.06 -0.04 0.07 0.03
31 6 0.00 0.00 0.00 -0.03 0.09 -0.01 -0.00 0.07 -0.13
32 1 0.01 -0.02 0.01 0.18 -0.59 0.16 -0.03 -0.18 -0.03
33 6 0.00 -0.01 0.00 0.05 -0.18 0.05 -0.04 0.01 -0.00
34 8 0.00 0.00 0.00 0.02 -0.05 0.01 -0.04 -0.03 0.03
35 6 0.00 0.00 0.00 -0.01 0.07 -0.01 -0.12 -0.07 -0.07
36 1 0.00 0.00 0.00 -0.02 0.04 -0.00 0.04 0.15 -0.07
37 1 0.00 -0.02 0.01 0.15 -0.56 0.15 0.10 -0.04 -0.01
38 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03
39 6 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.13 -0.26 -0.01
40 1 -0.00 0.00 0.00 0.00 0.03 0.04 0.01 0.01 0.02
41 1 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.03 0.07
42 1 -0.01 -0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 -0.01
43 1 0.00 0.01 0.00 0.02 0.02 0.01 0.01 -0.49 -0.13
44 8 -0.00 0.00 0.00 -0.03 0.02 0.00 0.18 -0.16 -0.11
45 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.19 -0.05 0.14
46 1 -0.00 0.00 0.00 0.01 0.06 0.00 0.34 -0.11 -0.20
47 8 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.11 0.27 -0.02
48 8 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 0.10 0.11
37 38 39
A A A
Frequencies -- 500.7005 538.8246 540.2895
Red. masses -- 3.4409 7.5481 5.8903
Frc consts -- 0.5082 1.2912 1.0131
IR Inten -- 5.5191 12.6295 9.8690
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.02 -0.14 -0.08 -0.11 -0.00 -0.02 -0.02 -0.00
2 6 0.01 -0.01 -0.02 -0.09 -0.05 -0.04 -0.02 -0.01 -0.01
3 6 0.01 -0.09 0.31 -0.03 0.21 -0.02 -0.01 0.04 -0.00
4 6 0.05 -0.00 -0.01 0.12 -0.00 -0.02 0.02 -0.00 -0.00
5 6 0.01 0.03 -0.13 0.12 -0.07 0.02 0.02 -0.01 0.00
6 6 -0.00 -0.13 0.16 0.05 -0.19 -0.15 0.01 -0.04 -0.03
7 1 -0.02 0.15 -0.42 -0.03 -0.02 0.14 -0.01 -0.00 0.03
8 1 0.06 0.06 -0.31 0.04 -0.21 -0.03 0.01 -0.04 -0.01
9 1 0.05 0.10 -0.29 0.06 -0.19 -0.01 0.01 -0.04 -0.00
10 1 -0.02 0.19 -0.41 0.01 -0.00 0.17 0.00 -0.00 0.03
11 1 -0.00 -0.17 0.26 0.04 -0.19 -0.17 0.01 -0.04 -0.03
12 7 -0.08 0.03 0.04 -0.08 0.25 0.07 -0.02 0.05 0.01
13 1 0.04 0.22 0.12 0.07 0.25 0.16 -0.00 0.05 0.02
14 6 0.00 0.01 -0.05 -0.04 0.20 0.01 -0.01 0.04 0.00
15 7 0.02 0.01 -0.04 -0.04 0.23 -0.10 -0.00 0.05 -0.02
16 1 0.04 0.01 -0.03 -0.05 0.26 -0.10 -0.01 0.05 -0.03
17 6 -0.01 0.01 -0.01 -0.08 0.11 -0.09 -0.02 0.02 -0.02
18 6 -0.01 0.00 0.02 -0.02 -0.00 0.02 -0.01 0.00 0.01
19 6 -0.01 -0.00 -0.00 -0.13 -0.03 -0.01 -0.03 -0.00 -0.00
20 6 0.01 -0.02 -0.02 0.04 -0.01 0.00 0.01 -0.00 -0.00
21 1 -0.02 -0.01 0.05 -0.08 -0.15 0.12 -0.02 -0.03 0.03
22 16 0.01 -0.01 0.01 0.09 -0.15 0.10 0.02 -0.03 0.02
23 1 -0.01 -0.01 -0.02 -0.13 -0.02 0.01 -0.03 -0.00 0.00
24 1 0.01 -0.02 -0.03 -0.03 0.02 -0.04 -0.01 0.00 -0.01
25 8 0.00 0.08 -0.05 0.04 -0.14 0.02 0.01 -0.03 0.00
26 1 -0.02 0.07 -0.04 0.07 -0.16 0.09 -0.10 -0.04 -0.03
27 8 -0.00 0.00 0.00 0.03 0.02 0.02 -0.14 -0.05 -0.08
28 6 0.00 -0.01 0.00 0.01 0.02 0.03 -0.06 -0.07 -0.11
29 6 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.02
30 6 0.00 -0.01 0.00 -0.04 -0.00 0.03 0.16 0.04 -0.12
31 6 -0.00 -0.00 -0.00 0.03 -0.02 -0.04 -0.11 0.06 0.18
32 1 -0.01 0.02 -0.00 -0.05 -0.01 0.02 0.19 0.01 -0.07
33 6 -0.00 0.00 -0.00 -0.01 -0.02 -0.03 0.02 0.07 0.11
34 8 -0.00 0.00 -0.00 -0.09 -0.03 0.01 0.36 0.09 -0.02
35 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 -0.03 -0.01 0.16
36 1 -0.00 0.00 -0.00 0.02 -0.04 -0.06 -0.08 0.13 0.23
37 1 -0.00 0.02 -0.00 0.04 -0.01 -0.04 -0.17 0.02 0.16
38 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01
39 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.05 -0.11 0.01
40 1 0.00 -0.00 -0.00 0.04 0.00 -0.06 -0.17 -0.00 0.24
41 1 0.00 0.00 0.00 0.04 0.04 0.09 -0.17 -0.13 -0.37
42 1 0.00 0.00 0.00 0.04 -0.00 -0.06 -0.16 0.01 0.22
43 1 0.00 -0.00 -0.00 0.00 0.06 0.02 -0.03 -0.21 -0.06
44 8 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 -0.05 -0.06
45 6 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.08 -0.05 0.01
46 1 0.00 -0.00 -0.00 -0.04 -0.02 0.02 0.12 0.07 -0.07
47 8 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.05 -0.03
48 8 0.00 0.00 0.00 0.01 -0.02 -0.00 -0.03 0.06 0.00
40 41 42
A A A
Frequencies -- 549.6388 600.0012 607.8884
Red. masses -- 5.1193 5.8971 2.3420
Frc consts -- 0.9112 1.2508 0.5099
IR Inten -- 4.7949 23.9220 34.9984
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01
2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01
3 6 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01
4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01
5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01
6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01
7 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.01
8 1 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.04 -0.01
9 1 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.00
10 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.02
11 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.03 -0.02
12 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.01
13 1 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.04 0.01
14 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.03
15 7 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.04
16 1 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 0.07 -0.04
17 6 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.02 -0.11
18 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.04 0.04 0.04
19 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.04 0.01 0.04
20 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.05
21 1 0.00 0.00 -0.01 0.02 -0.01 -0.04 -0.10 0.09 0.20
22 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.02
23 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.07 0.05 0.08
24 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.03 0.05 0.01
25 8 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.02
26 1 -0.09 -0.34 -0.25 0.01 0.00 -0.22 -0.21 0.73 -0.33
27 8 0.06 -0.01 -0.15 0.15 -0.01 -0.05 -0.04 -0.06 0.02
28 6 -0.07 0.01 0.18 0.01 0.14 0.05 -0.04 0.05 -0.03
29 6 -0.16 -0.01 0.20 -0.16 0.01 -0.07 0.04 0.04 0.05
30 6 0.06 0.07 0.11 0.13 -0.13 0.11 0.01 -0.12 0.02
31 6 -0.14 -0.01 0.04 -0.12 -0.19 -0.06 0.07 -0.01 0.05
32 1 -0.27 -0.03 0.23 -0.31 -0.15 0.00 0.11 0.00 0.05
33 6 0.13 0.08 0.09 0.06 -0.03 0.10 0.00 -0.02 -0.01
34 8 -0.02 -0.04 -0.10 0.07 0.07 -0.05 -0.04 0.02 -0.00
35 6 0.09 0.00 -0.01 -0.18 0.19 -0.11 0.01 0.14 -0.02
36 1 -0.27 -0.04 -0.11 -0.03 -0.53 0.03 0.12 -0.18 0.09
37 1 0.21 0.11 0.07 0.20 -0.08 0.10 -0.01 -0.08 0.01
38 6 0.03 -0.04 -0.18 0.01 -0.01 -0.07 -0.00 0.00 0.00
39 6 0.14 0.01 -0.09 -0.17 0.01 0.07 0.04 -0.00 -0.04
40 1 0.08 -0.03 -0.23 0.01 0.00 -0.06 0.02 0.00 -0.03
41 1 0.08 0.02 -0.06 0.00 -0.07 -0.11 0.01 -0.01 0.03
42 1 0.09 -0.04 -0.24 -0.03 -0.00 -0.01 -0.00 0.00 0.01
43 1 0.17 0.02 -0.07 0.01 -0.05 0.12 0.16 -0.06 -0.03
44 8 -0.03 -0.13 -0.09 0.04 0.11 0.12 -0.02 -0.07 -0.06
45 6 0.06 0.06 0.05 -0.15 -0.12 0.01 -0.03 -0.03 0.03
46 1 -0.05 -0.12 -0.05 0.17 0.14 0.01 0.07 0.02 -0.07
47 8 -0.10 0.08 0.00 0.11 -0.02 0.02 -0.02 0.04 -0.01
48 8 0.00 -0.01 0.07 0.06 -0.01 -0.06 0.01 0.01 0.03
43 44 45
A A A
Frequencies -- 611.4638 626.7696 631.8642
Red. masses -- 3.9197 2.0124 3.0591
Frc consts -- 0.8635 0.4658 0.7196
IR Inten -- 19.2140 98.5188 63.0251
Atom AN X Y Z X Y Z X Y Z
1 6 -0.05 -0.02 -0.00 -0.09 0.04 0.04 0.14 -0.06 -0.04
2 6 -0.05 -0.00 0.00 0.02 0.07 0.03 -0.02 -0.10 -0.02
3 6 -0.01 0.07 0.03 0.03 0.03 0.01 -0.04 -0.06 -0.01
4 6 0.05 0.01 -0.00 0.08 -0.04 -0.04 -0.12 0.05 0.03
5 6 0.05 -0.01 0.00 -0.04 -0.09 -0.01 0.04 0.10 0.03
6 6 0.01 -0.07 -0.03 -0.03 -0.02 -0.03 0.04 0.05 0.04
7 1 -0.03 0.05 0.00 -0.10 0.02 0.04 0.14 -0.02 -0.10
8 1 0.00 -0.04 -0.05 0.06 0.05 -0.02 -0.10 0.00 -0.06
9 1 0.03 -0.04 -0.05 0.09 -0.02 -0.03 -0.12 0.06 -0.02
10 1 -0.00 0.04 0.02 -0.08 -0.06 0.03 0.11 0.06 -0.05
11 1 0.02 -0.06 -0.05 0.08 0.01 -0.04 -0.12 0.03 -0.00
12 7 -0.01 0.09 -0.01 0.01 0.02 0.02 -0.00 -0.03 -0.04
13 1 -0.02 0.11 -0.01 0.00 0.02 0.02 -0.03 -0.05 -0.05
14 6 0.02 0.05 -0.04 0.03 0.01 0.02 -0.01 -0.00 -0.00
15 7 -0.03 -0.02 0.08 -0.01 -0.01 -0.01 -0.03 0.01 0.03
16 1 -0.03 -0.19 0.06 -0.03 -0.01 -0.02 -0.02 -0.04 0.02
17 6 -0.03 0.06 0.25 0.02 -0.01 -0.01 -0.08 0.06 0.09
18 6 0.10 -0.10 -0.09 0.02 -0.01 0.02 -0.05 0.05 -0.10
19 6 0.10 -0.03 -0.08 0.02 0.01 0.01 -0.04 -0.02 -0.06
20 6 -0.03 -0.03 0.13 0.01 -0.03 0.01 -0.04 0.12 -0.00
21 1 0.24 -0.21 -0.47 0.01 0.01 0.05 0.01 -0.04 -0.29
22 16 -0.07 0.05 -0.05 -0.02 0.01 -0.01 0.08 -0.05 0.05
23 1 0.17 -0.14 -0.19 0.02 -0.01 0.03 -0.06 0.01 -0.18
24 1 0.07 -0.12 -0.04 0.01 -0.02 0.03 -0.04 0.09 -0.14
25 8 0.04 -0.09 -0.04 -0.01 -0.01 -0.00 0.01 -0.03 0.00
26 1 -0.11 0.39 -0.15 -0.15 0.74 -0.39 -0.14 0.63 -0.33
27 8 -0.04 -0.03 0.02 0.04 -0.01 -0.01 0.03 -0.01 -0.00
28 6 -0.03 0.03 -0.03 0.03 -0.02 0.03 0.01 -0.01 0.02
29 6 0.04 0.03 0.03 -0.02 -0.06 -0.01 -0.01 -0.04 -0.00
30 6 0.00 -0.08 0.00 0.00 0.06 0.01 0.00 0.03 0.01
31 6 0.05 -0.00 0.04 -0.05 0.03 -0.04 -0.03 0.02 -0.03
32 1 0.11 0.00 0.03 -0.12 0.04 -0.03 -0.07 0.03 -0.01
33 6 -0.00 -0.02 -0.01 0.00 0.04 0.01 -0.00 0.03 0.01
34 8 -0.03 0.01 0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.00
35 6 0.01 0.10 -0.00 -0.00 -0.12 0.01 -0.00 -0.07 0.01
36 1 0.09 -0.12 0.08 -0.11 0.23 -0.11 -0.07 0.15 -0.07
37 1 -0.03 -0.06 0.00 0.02 0.11 -0.01 0.01 0.07 -0.01
38 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.01
39 6 0.04 -0.00 -0.04 -0.03 -0.00 0.02 -0.02 0.00 0.01
40 1 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00
41 1 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.00 0.00 -0.02
42 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01
43 1 0.12 -0.04 -0.03 -0.12 0.04 0.01 -0.07 0.03 0.01
44 8 -0.02 -0.06 -0.05 0.02 0.04 0.04 0.01 0.02 0.02
45 6 -0.01 -0.01 0.02 0.02 0.02 -0.02 0.02 0.02 -0.01
46 1 0.05 0.01 -0.05 -0.08 -0.04 0.05 -0.06 -0.03 0.03
47 8 -0.02 0.03 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00
48 8 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01
46 47 48
A A A
Frequencies -- 633.5777 650.5265 683.0332
Red. masses -- 4.9666 4.2708 1.2460
Frc consts -- 1.1746 1.0649 0.3425
IR Inten -- 11.5141 9.2384 104.0273
Atom AN X Y Z X Y Z X Y Z
1 6 -0.13 0.14 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00
2 6 0.12 0.15 0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
3 6 0.09 -0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00
4 6 0.09 -0.13 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00
5 6 -0.15 -0.17 -0.09 0.00 0.00 0.00 0.00 -0.00 0.00
6 6 -0.09 0.04 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00
7 1 -0.18 0.02 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00
8 1 0.13 0.13 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.01
9 1 0.14 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00
10 1 -0.16 -0.15 -0.11 0.00 0.00 -0.00 0.00 0.00 0.00
11 1 0.17 0.09 0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.01
12 7 0.09 -0.04 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00
13 1 -0.00 -0.08 -0.07 -0.01 0.00 -0.00 -0.00 0.00 0.00
14 6 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
15 7 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00
16 1 -0.01 -0.07 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00
17 6 -0.11 0.08 0.12 -0.00 0.00 0.01 -0.00 -0.00 0.00
18 6 -0.07 0.07 -0.14 0.00 -0.00 -0.00 -0.00 0.00 -0.00
19 6 -0.06 -0.03 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00
20 6 -0.05 0.16 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00
21 1 0.01 -0.05 -0.39 0.00 -0.00 -0.01 -0.00 0.00 0.00
22 16 0.11 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00
23 1 -0.08 0.02 -0.24 0.00 -0.00 -0.01 0.00 -0.00 -0.00
24 1 -0.05 0.12 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00
25 8 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
26 1 0.08 -0.36 0.19 -0.11 -0.02 -0.07 0.01 0.05 -0.01
27 8 -0.02 0.01 0.00 -0.06 -0.01 -0.02 0.01 0.01 0.00
28 6 -0.01 0.00 -0.01 -0.06 -0.06 0.10 0.02 -0.04 -0.00
29 6 0.01 0.02 0.00 0.02 0.05 0.20 -0.01 0.00 -0.03
30 6 -0.00 -0.02 -0.01 -0.03 0.07 0.00 -0.01 0.03 -0.01
31 6 0.02 -0.01 0.02 0.12 0.03 -0.04 -0.01 -0.02 0.00
32 1 0.04 -0.02 0.01 -0.05 0.13 0.18 -0.02 0.05 -0.05
33 6 -0.00 -0.01 -0.00 0.07 -0.01 -0.13 -0.00 0.00 0.02
34 8 -0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 0.00
35 6 -0.00 0.04 -0.00 0.13 -0.04 -0.03 -0.01 -0.00 0.00
36 1 0.04 -0.08 0.04 -0.02 0.07 -0.20 -0.02 0.03 -0.00
37 1 -0.01 -0.04 0.01 0.12 -0.01 -0.13 0.02 -0.04 0.03
38 6 0.00 0.00 0.01 -0.00 -0.02 -0.05 0.00 0.00 0.01
39 6 0.01 0.00 -0.01 0.00 -0.13 0.14 -0.00 0.06 -0.03
40 1 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 0.00 0.01
41 1 0.00 -0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.01
42 1 -0.00 0.00 0.00 0.01 -0.02 -0.08 0.00 0.00 0.00
43 1 0.04 -0.01 -0.01 0.19 -0.25 0.14 -0.05 0.07 -0.06
44 8 -0.01 -0.01 -0.01 -0.02 0.09 0.09 -0.04 -0.04 0.01
45 6 -0.01 -0.01 0.01 -0.15 -0.17 -0.03 0.02 0.04 0.00
46 1 0.03 0.01 -0.02 0.46 0.48 -0.01 0.80 0.50 -0.28
47 8 -0.00 0.01 -0.00 0.07 -0.01 -0.10 -0.00 0.00 0.03
48 8 0.00 0.00 0.00 -0.08 0.14 -0.05 -0.01 -0.06 0.01
49 50 51
A A A
Frequencies -- 688.0931 702.6842 704.7846
Red. masses -- 1.2397 4.3232 4.7223
Frc consts -- 0.3458 1.2577 1.3820
IR Inten -- 8.2249 3.0750 8.2597
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.00 -0.00 -0.05 -0.08 0.15 -0.02 -0.01 0.03
2 6 -0.00 -0.00 0.00 -0.06 0.06 -0.14 -0.02 0.02 -0.04
3 6 -0.00 0.00 0.00 -0.02 0.01 0.16 -0.01 0.01 0.04
4 6 0.00 0.00 0.00 0.05 0.09 -0.12 0.02 0.03 -0.03
5 6 0.00 0.00 0.00 0.07 -0.03 0.18 0.02 -0.00 0.04
6 6 0.00 -0.00 -0.00 0.02 -0.01 -0.17 0.01 -0.01 -0.05
7 1 -0.00 0.00 -0.00 -0.03 0.01 0.18 -0.01 -0.00 0.09
8 1 -0.00 -0.00 -0.00 -0.01 0.10 -0.37 0.00 -0.01 -0.04
9 1 0.00 -0.00 -0.00 0.03 0.13 -0.37 0.01 0.02 -0.06
10 1 0.00 0.01 -0.00 0.01 0.04 0.18 0.00 0.01 0.08
11 1 0.00 -0.00 -0.00 -0.00 0.08 -0.41 0.00 -0.01 -0.06
12 7 -0.00 0.00 -0.00 -0.05 -0.02 0.09 -0.02 -0.01 0.03
13 1 0.00 0.00 -0.00 0.04 0.10 0.15 0.02 0.03 0.06
14 6 0.01 0.00 -0.00 0.02 -0.09 -0.03 -0.00 -0.03 -0.01
15 7 -0.01 -0.01 0.01 0.03 -0.14 -0.00 0.01 -0.05 -0.00
16 1 0.02 -0.02 0.02 0.04 -0.17 -0.00 0.02 -0.06 0.00
17 6 -0.01 0.01 0.04 0.00 -0.08 0.04 0.00 -0.03 0.01
18 6 0.02 -0.03 -0.08 -0.09 0.05 -0.05 -0.03 0.02 -0.02
19 6 -0.02 0.02 0.06 0.02 -0.03 0.02 0.01 -0.01 0.01
20 6 0.02 -0.02 -0.08 -0.07 0.07 -0.05 -0.02 0.02 -0.02
21 1 -0.09 0.12 0.25 -0.05 0.13 -0.14 -0.02 0.05 -0.04
22 16 0.00 0.00 0.00 0.06 0.02 0.01 0.02 0.01 0.00
23 1 0.17 -0.20 -0.50 -0.03 0.04 -0.04 -0.01 0.01 -0.03
24 1 -0.24 0.28 0.66 -0.03 0.04 -0.10 -0.02 0.02 -0.02
25 8 0.00 -0.00 -0.00 -0.01 0.08 -0.03 -0.00 0.03 -0.01
26 1 0.00 -0.00 0.00 0.02 -0.05 0.04 0.02 -0.26 0.07
27 8 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.03 0.01
28 6 0.00 -0.00 0.00 0.02 -0.08 0.02 -0.09 0.30 -0.07
29 6 -0.00 0.00 0.00 -0.01 0.03 -0.01 0.03 -0.12 0.03
30 6 -0.00 0.00 -0.00 -0.02 0.08 -0.02 0.09 -0.29 0.08
31 6 0.00 -0.00 0.00 0.01 -0.04 0.02 -0.04 0.15 -0.05
32 1 0.00 0.00 -0.00 -0.02 0.09 -0.03 0.10 -0.40 0.10
33 6 -0.00 -0.00 -0.00 0.01 -0.03 0.01 -0.03 0.12 -0.04
34 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01
35 6 -0.00 0.00 -0.00 -0.01 0.05 -0.01 0.05 -0.17 0.04
36 1 0.00 -0.00 0.00 0.01 -0.03 0.02 -0.02 0.05 -0.03
37 1 -0.00 -0.00 0.00 0.02 -0.11 0.03 -0.10 0.40 -0.12
38 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
39 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.04 0.03
40 1 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02
41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00
42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01
43 1 0.00 -0.00 0.00 0.03 -0.00 0.00 -0.10 -0.01 -0.00
44 8 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03
45 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.06 0.03 -0.02
46 1 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.32 0.26 -0.06
47 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02
48 8 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.04 0.01 0.01
52 53 54
A A A
Frequencies -- 715.7467 741.2743 745.9130
Red. masses -- 2.5735 5.9194 1.7571
Frc consts -- 0.7768 1.9164 0.5760
IR Inten -- 42.9006 70.6688 32.2513
Atom AN X Y Z X Y Z X Y Z
1 6 -0.07 0.05 -0.10 0.00 -0.00 -0.00 0.03 -0.00 -0.02
2 6 -0.07 -0.01 0.05 0.00 0.01 -0.01 0.03 0.01 -0.05
3 6 -0.01 0.11 -0.06 0.00 -0.01 0.01 0.00 -0.04 0.05
4 6 0.07 0.02 0.06 -0.00 0.00 -0.01 -0.02 0.01 -0.05
5 6 0.07 0.08 -0.09 -0.00 -0.00 -0.00 -0.02 0.00 -0.02
6 6 0.02 -0.09 0.01 -0.00 0.01 -0.01 -0.01 0.05 -0.05
7 1 -0.05 0.01 0.23 0.00 -0.04 0.07 0.02 -0.20 0.35
8 1 -0.02 -0.21 0.38 0.01 -0.02 0.04 0.02 -0.08 0.20
9 1 0.05 -0.20 0.42 -0.00 -0.01 0.04 -0.01 -0.08 0.23
10 1 -0.00 0.03 0.25 -0.00 -0.04 0.07 0.00 -0.20 0.38
11 1 0.01 -0.27 0.43 -0.00 -0.02 0.07 -0.02 -0.13 0.38
12 7 -0.04 -0.00 0.01 0.00 -0.01 0.02 -0.03 -0.04 0.09
13 1 0.04 0.01 0.06 0.02 0.00 0.03 0.05 0.01 0.14
14 6 0.04 -0.05 -0.00 -0.04 -0.02 -0.01 -0.04 -0.04 -0.02
15 7 0.00 -0.11 0.03 0.02 0.01 -0.02 0.05 0.03 -0.09
16 1 0.02 -0.14 0.03 0.02 0.01 -0.02 0.03 0.03 -0.10
17 6 0.02 -0.09 0.01 -0.01 0.01 0.01 -0.02 0.06 0.02
18 6 -0.08 0.04 -0.04 0.01 -0.00 0.01 0.03 -0.01 0.03
19 6 0.02 -0.03 0.02 -0.01 0.00 0.00 -0.04 0.03 0.02
20 6 -0.06 0.05 -0.05 0.01 -0.00 0.01 0.04 -0.01 0.04
21 1 -0.07 0.16 -0.05 0.02 -0.04 -0.03 0.10 -0.18 -0.17
22 16 0.05 0.02 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00
23 1 -0.05 0.07 0.07 0.02 -0.03 -0.07 0.12 -0.16 -0.37
24 1 -0.04 0.04 -0.05 0.02 -0.02 -0.03 0.08 -0.08 -0.14
25 8 -0.01 0.03 -0.02 0.01 0.02 0.00 0.00 0.06 -0.00
26 1 -0.01 0.06 -0.03 -0.06 -0.10 -0.01 -0.01 0.06 -0.02
27 8 -0.00 -0.00 0.00 -0.03 -0.01 0.01 0.00 -0.00 0.00
28 6 0.00 -0.01 0.00 -0.07 0.04 0.09 0.01 -0.01 -0.01
29 6 -0.00 0.01 0.00 0.07 0.07 0.28 -0.00 -0.00 -0.02
30 6 -0.01 0.02 -0.00 -0.03 -0.02 -0.01 0.00 0.01 0.00
31 6 0.00 -0.01 0.00 0.15 0.04 -0.02 -0.01 -0.00 0.00
32 1 -0.01 0.03 -0.01 -0.02 0.11 0.28 -0.00 0.00 -0.02
33 6 0.00 -0.01 0.00 -0.05 -0.05 -0.14 0.00 0.00 0.01
34 8 0.00 -0.00 0.00 0.14 0.03 -0.02 -0.01 -0.00 0.00
35 6 -0.00 0.01 -0.00 -0.05 -0.08 -0.04 0.00 0.01 0.00
36 1 0.00 0.01 -0.00 0.06 0.18 -0.12 -0.00 -0.00 0.01
37 1 0.00 -0.02 0.01 -0.06 0.08 -0.19 0.01 -0.01 0.02
38 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.08 -0.00 0.00 0.00
39 6 -0.00 0.00 -0.00 -0.25 0.09 -0.08 0.02 -0.01 0.00
40 1 -0.00 -0.00 0.00 -0.05 -0.02 0.01 0.00 0.00 -0.00
41 1 -0.00 -0.00 -0.00 -0.05 -0.06 -0.23 0.00 0.00 0.01
42 1 -0.00 -0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.00
43 1 0.00 0.00 -0.00 -0.42 0.11 -0.15 0.03 -0.01 0.01
44 8 0.00 -0.00 -0.00 0.05 -0.04 -0.06 -0.00 0.00 0.00
45 6 -0.00 0.00 0.00 -0.13 0.11 0.02 0.01 -0.01 -0.00
46 1 -0.01 -0.01 -0.00 -0.04 -0.25 -0.16 0.00 0.01 0.01
47 8 0.00 0.00 0.00 0.04 0.02 0.20 -0.00 -0.00 -0.01
48 8 0.00 -0.00 -0.00 0.11 -0.15 -0.10 -0.01 0.01 0.01
55 56 57
A A A
Frequencies -- 764.5202 782.3840 795.2630
Red. masses -- 7.4861 1.5430 3.6012
Frc consts -- 2.5780 0.5565 1.3419
IR Inten -- 31.5727 92.6984 28.0162
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 -0.02 -0.00 0.04 -0.01 -0.01 -0.00 0.00 0.00
2 6 0.04 -0.00 -0.03 0.03 0.01 -0.04 -0.00 -0.00 0.00
3 6 -0.00 -0.02 0.01 0.00 -0.05 0.09 0.00 0.00 -0.00
4 6 -0.02 -0.01 -0.00 -0.03 -0.00 -0.05 0.00 -0.00 0.00
5 6 -0.02 -0.01 0.01 -0.03 -0.02 -0.02 0.00 0.00 0.00
6 6 -0.01 0.03 0.00 -0.01 0.05 -0.04 -0.00 -0.00 0.00
7 1 0.03 -0.09 0.04 0.02 -0.17 0.24 -0.00 0.01 -0.01
8 1 0.05 -0.03 0.04 0.02 -0.02 0.05 0.00 -0.00 0.00
9 1 -0.01 0.04 -0.03 -0.02 -0.03 0.06 0.00 0.00 -0.00
10 1 0.00 -0.02 -0.02 0.00 -0.17 0.25 -0.00 0.01 -0.02
11 1 -0.03 0.02 0.02 -0.01 -0.09 0.29 -0.00 0.01 -0.02
12 7 -0.17 -0.05 -0.01 -0.01 0.03 -0.01 -0.00 -0.00 0.00
13 1 -0.21 0.06 -0.05 -0.04 0.09 -0.03 -0.00 -0.00 0.00
14 6 0.61 0.15 0.22 0.02 0.04 -0.02 0.01 0.00 0.01
15 7 -0.13 -0.03 -0.07 -0.04 0.02 0.06 -0.00 -0.00 -0.00
16 1 -0.29 -0.11 -0.16 -0.01 -0.02 0.06 -0.01 0.00 -0.00
17 6 -0.01 0.02 -0.00 -0.01 0.01 0.04 0.00 -0.00 -0.00
18 6 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.00 0.00 0.00
19 6 -0.01 0.04 0.02 0.03 -0.03 -0.08 -0.00 0.00 0.01
20 6 0.01 0.02 0.03 0.01 -0.01 -0.02 -0.00 0.00 0.00
21 1 0.07 -0.06 -0.14 -0.09 0.12 0.26 0.01 -0.00 -0.02
22 16 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00
23 1 0.09 -0.09 -0.26 -0.20 0.25 0.58 0.02 -0.02 -0.04
24 1 0.06 -0.06 -0.17 -0.11 0.13 0.31 0.01 -0.01 -0.03
25 8 -0.21 -0.02 -0.08 0.01 -0.03 -0.03 -0.01 0.00 -0.00
26 1 0.02 -0.28 0.10 0.00 0.00 0.00 0.08 0.11 -0.02
27 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.12 0.06 0.04
28 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.03 -0.05 0.08
29 6 0.01 0.01 0.00 -0.00 0.00 0.00 -0.06 0.09 0.10
30 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.03 -0.06
31 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.06 0.05 0.01
32 1 0.03 -0.03 0.01 -0.00 -0.00 0.01 -0.04 -0.33 0.23
33 6 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.14 -0.07 -0.16
34 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 0.04 -0.01
35 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.07 0.03 -0.01
36 1 0.02 -0.01 0.01 -0.00 -0.01 0.00 0.08 -0.54 0.13
37 1 0.01 0.03 -0.01 -0.01 -0.01 -0.00 -0.21 -0.36 -0.06
38 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.04
39 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.08 0.04
40 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.00 0.06
41 1 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.05 -0.07 -0.20
42 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.00 0.05
43 1 -0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.17 -0.02 -0.00
44 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00
45 6 -0.02 0.01 0.00 0.00 0.00 -0.00 0.21 0.05 -0.03
46 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.07 0.10 0.02
47 8 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.05 -0.04 -0.09
48 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.06 0.02 0.09
58 59 60
A A A
Frequencies -- 814.3973 820.5775 844.1103
Red. masses -- 1.9287 4.6472 4.0255
Frc consts -- 0.7537 1.8437 1.6899
IR Inten -- 14.2176 20.0696 11.9231
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 -0.00 -0.08 0.02 0.01 -0.00 0.00 0.00
2 6 0.00 0.00 -0.00 -0.06 0.01 0.01 -0.00 0.00 -0.00
3 6 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.00 0.01 -0.02
4 6 -0.00 -0.00 0.00 0.05 0.03 0.02 0.00 -0.00 0.01
5 6 -0.00 -0.00 0.00 0.06 0.05 0.03 0.00 -0.00 0.01
6 6 -0.00 0.00 0.00 0.01 -0.05 0.00 -0.00 -0.01 0.01
7 1 0.00 -0.00 0.00 -0.05 0.14 -0.03 -0.00 0.01 -0.03
8 1 0.00 -0.00 0.01 -0.04 -0.02 0.03 0.00 -0.02 0.05
9 1 -0.00 0.00 -0.01 0.05 0.02 0.00 0.00 0.00 0.00
10 1 -0.00 0.00 -0.01 -0.00 0.16 -0.05 -0.00 0.03 -0.06
11 1 -0.00 0.00 -0.00 0.01 0.00 -0.13 -0.00 0.03 -0.07
12 7 -0.00 0.00 0.00 0.00 -0.09 0.01 -0.01 -0.02 0.03
13 1 -0.00 0.00 0.00 0.05 -0.12 0.04 0.02 -0.03 0.05
14 6 0.01 0.00 0.00 0.04 -0.08 0.00 0.01 -0.01 0.00
15 7 -0.00 0.00 0.00 0.03 -0.06 -0.02 0.02 -0.00 -0.04
16 1 -0.00 0.00 0.00 0.02 -0.13 -0.03 0.01 -0.03 -0.05
17 6 0.00 -0.00 -0.00 -0.10 0.04 0.03 -0.01 0.03 0.03
18 6 -0.00 0.00 0.00 0.05 0.05 -0.03 0.01 -0.01 -0.00
19 6 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.01 0.02 -0.03
20 6 -0.00 -0.00 0.00 0.39 0.23 0.02 -0.03 -0.03 -0.01
21 1 0.00 0.00 -0.01 -0.06 -0.29 0.19 0.01 0.02 0.00
22 16 0.00 0.00 0.00 -0.11 -0.06 -0.01 0.01 -0.00 0.00
23 1 0.01 -0.01 -0.02 -0.23 0.16 0.28 -0.04 0.09 0.11
24 1 0.00 -0.01 -0.01 0.37 0.30 0.27 -0.08 0.02 0.08
25 8 -0.00 -0.00 -0.00 -0.01 0.04 -0.01 -0.00 0.02 -0.00
26 1 0.09 -0.04 0.04 0.00 -0.01 0.00 -0.12 -0.15 -0.01
27 8 0.09 0.02 0.04 0.00 0.00 0.00 -0.12 -0.05 -0.04
28 6 -0.01 0.08 -0.02 0.00 0.00 0.00 -0.03 0.04 0.02
29 6 -0.01 -0.09 0.05 -0.00 -0.00 0.00 0.08 -0.04 0.02
30 6 -0.03 -0.03 -0.05 -0.00 -0.00 -0.00 0.03 0.01 0.09
31 6 -0.04 -0.11 0.08 -0.00 -0.00 0.00 0.17 -0.06 -0.10
32 1 -0.19 0.54 -0.11 -0.00 0.01 -0.00 -0.15 0.45 -0.09
33 6 -0.06 -0.04 -0.09 -0.00 -0.00 -0.00 0.01 0.06 0.12
34 8 0.03 0.01 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00
35 6 0.00 0.05 0.01 -0.00 0.00 0.00 -0.13 0.06 -0.07
36 1 -0.31 0.60 -0.19 -0.01 0.01 -0.00 0.12 0.38 -0.14
37 1 -0.20 -0.05 -0.06 -0.01 -0.00 -0.00 0.29 -0.16 0.15
38 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04
39 6 0.04 0.04 -0.02 0.00 0.00 -0.00 -0.16 -0.04 0.01
40 1 -0.02 -0.00 0.04 -0.00 0.00 0.00 0.01 -0.00 -0.04
41 1 -0.02 -0.02 -0.05 -0.00 -0.00 -0.00 0.01 -0.02 -0.04
42 1 -0.02 0.00 0.04 -0.00 0.00 0.00 0.00 -0.01 -0.04
43 1 0.12 0.02 0.00 0.00 0.00 -0.00 -0.31 0.02 -0.03
44 8 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01
45 6 -0.00 -0.06 0.01 0.00 -0.00 0.00 0.23 -0.00 -0.01
46 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.04 -0.02 -0.05
47 8 0.00 0.01 -0.04 -0.00 -0.00 -0.00 -0.05 -0.04 -0.11
48 8 0.01 0.02 0.03 -0.00 0.00 0.00 -0.03 0.01 0.14
61 62 63
A A A
Frequencies -- 846.1876 859.0266 864.4412
Red. masses -- 3.0638 1.2981 3.5995
Frc consts -- 1.2925 0.5644 1.5848
IR Inten -- 28.4127 3.5225 16.8808
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 -0.01 0.02 -0.04 0.06 -0.09 0.02 0.04
2 6 -0.00 0.00 -0.01 0.01 -0.03 0.06 -0.06 0.00 0.03
3 6 0.00 -0.04 0.10 -0.00 0.01 -0.01 0.01 -0.05 0.06
4 6 -0.01 -0.00 -0.01 -0.01 0.03 -0.08 0.04 0.04 -0.02
5 6 -0.00 -0.00 -0.01 -0.01 0.01 -0.07 0.06 0.07 -0.01
6 6 0.00 0.02 -0.05 -0.00 0.00 0.01 0.01 -0.02 -0.05
7 1 -0.00 -0.08 0.20 0.02 0.17 -0.47 -0.06 0.16 -0.03
8 1 -0.00 0.04 -0.08 0.02 0.19 -0.44 -0.06 0.13 -0.28
9 1 -0.02 0.04 -0.12 -0.01 -0.22 0.49 0.03 -0.02 0.10
10 1 0.00 -0.09 0.17 0.00 -0.19 0.39 0.01 -0.00 0.33
11 1 0.01 -0.12 0.29 -0.00 0.03 -0.06 0.02 -0.11 0.17
12 7 0.04 0.07 -0.13 -0.01 0.01 0.02 0.05 -0.06 -0.12
13 1 -0.07 0.12 -0.21 -0.02 0.02 0.01 -0.02 -0.08 -0.16
14 6 -0.02 0.06 -0.01 0.01 0.01 -0.00 0.01 -0.02 0.01
15 7 -0.07 -0.00 0.15 -0.00 -0.01 -0.01 0.00 0.01 0.08
16 1 -0.04 0.09 0.18 -0.00 -0.01 -0.01 0.00 0.04 0.08
17 6 0.03 -0.12 -0.12 -0.00 -0.01 0.00 0.01 0.00 -0.04
18 6 -0.05 0.04 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 0.01
19 6 -0.04 -0.08 0.13 -0.01 -0.04 0.01 0.08 0.34 -0.09
20 6 0.11 0.12 0.02 0.01 0.01 -0.00 -0.04 -0.03 0.01
21 1 -0.05 -0.04 0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.07
22 16 -0.02 0.02 -0.01 0.00 0.01 -0.00 -0.03 -0.10 0.03
23 1 0.16 -0.35 -0.39 0.00 -0.07 0.04 -0.01 0.54 -0.37
24 1 0.32 -0.06 -0.29 0.02 0.01 0.01 -0.04 -0.06 -0.12
25 8 0.02 -0.08 0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.01
26 1 -0.02 -0.03 0.01 0.00 -0.04 0.01 0.01 -0.03 0.01
27 8 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00
28 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
29 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
30 6 0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00
31 6 0.03 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00
32 1 -0.03 0.08 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00
33 6 0.00 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00
34 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
35 6 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00
36 1 0.02 0.07 -0.03 -0.00 0.01 -0.00 -0.00 0.01 -0.00
37 1 0.06 -0.03 0.03 -0.00 0.02 -0.00 -0.00 0.02 -0.01
38 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
39 6 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
40 1 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00
41 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00
42 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00
43 1 -0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00
44 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
45 6 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
46 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00
47 8 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
48 8 -0.01 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 0.00
64 65 66
A A A
Frequencies -- 874.7989 891.2200 898.7745
Red. masses -- 1.7402 3.2763 1.4137
Frc consts -- 0.7846 1.5332 0.6729
IR Inten -- 12.5710 4.0772 0.6725
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.00 -0.00 0.12 -0.05 -0.02 -0.02 0.01 0.01
2 6 -0.00 0.00 -0.00 0.08 -0.00 -0.03 -0.01 0.00 0.00
3 6 0.00 0.00 -0.00 -0.01 0.08 -0.04 0.00 -0.01 -0.00
4 6 0.00 -0.00 0.00 -0.05 -0.03 -0.03 0.01 0.01 0.00
5 6 0.00 -0.00 0.00 -0.09 -0.09 -0.02 0.02 0.02 0.01
6 6 0.00 0.00 -0.00 -0.01 0.02 0.07 0.00 -0.01 -0.00
7 1 -0.00 -0.01 0.02 0.09 -0.15 -0.12 -0.02 0.03 0.01
8 1 -0.00 -0.00 0.01 0.09 -0.12 0.22 -0.02 0.01 -0.00
9 1 0.00 0.01 -0.02 -0.06 -0.10 0.13 0.01 0.01 0.01
10 1 -0.00 0.01 -0.01 -0.01 -0.10 -0.23 0.00 0.03 0.02
11 1 -0.00 -0.00 0.00 -0.02 0.15 -0.25 0.00 -0.01 -0.00
12 7 0.00 -0.00 0.00 -0.06 0.13 0.13 0.01 -0.04 -0.00
13 1 0.00 -0.00 0.00 -0.01 0.20 0.17 0.01 -0.05 0.00
14 6 -0.00 -0.00 0.00 -0.02 0.02 -0.04 0.01 -0.01 0.00
15 7 0.00 0.00 -0.00 0.01 -0.06 0.05 0.00 0.01 -0.02
16 1 0.00 0.00 -0.00 0.04 -0.12 0.05 0.01 -0.00 -0.02
17 6 -0.00 0.00 0.00 0.02 -0.11 0.01 -0.02 0.04 0.03
18 6 0.00 0.00 -0.00 -0.10 -0.05 -0.08 0.08 -0.04 -0.11
19 6 -0.00 -0.00 0.00 0.12 0.15 0.00 -0.04 -0.03 0.00
20 6 -0.00 -0.00 0.00 0.05 0.09 0.02 -0.04 0.01 0.07
21 1 0.00 0.00 0.00 -0.23 0.08 0.29 -0.21 0.33 0.74
22 16 0.00 0.00 -0.00 -0.04 -0.05 0.01 0.01 0.01 0.00
23 1 -0.00 -0.01 0.01 0.06 0.28 -0.25 0.02 -0.11 -0.05
24 1 -0.00 0.00 0.00 0.31 -0.09 -0.17 0.09 -0.18 -0.46
25 8 0.00 0.00 0.00 0.03 0.01 -0.05 -0.00 0.01 0.00
26 1 -0.00 0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.00 0.00
27 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
28 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
29 6 -0.01 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00
30 6 -0.02 0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00
31 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00
32 1 0.09 -0.30 0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.00
33 6 0.02 -0.12 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00
34 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
35 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00
36 1 -0.00 0.05 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00
37 1 -0.24 0.83 -0.23 0.00 0.01 -0.00 -0.00 -0.00 0.00
38 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
39 6 -0.04 0.09 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00
40 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
41 1 -0.01 0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00
42 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00
43 1 -0.03 0.11 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00
44 8 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00
45 6 0.02 -0.11 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00
46 1 0.05 -0.06 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00
47 8 0.00 -0.00 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.00
48 8 0.02 0.02 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00
67 68 69
A A A
Frequencies -- 916.2274 928.8656 941.1786
Red. masses -- 2.4982 1.4072 1.5647
Frc consts -- 1.2356 0.7153 0.8166
IR Inten -- 66.4086 1.0439 1.3523
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.00
2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.09
3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 0.07
4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.10
5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.02
6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.08
7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.02
8 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.21 0.50
9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.22 0.53
10 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.07
11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.20 -0.49
12 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.04
13 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.05
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01
15 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 0.05
16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.05 0.06
17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03
18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 0.02 0.02
19 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00
20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00
21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 0.00 -0.04
22 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00
23 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.03
24 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.02 -0.03
25 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02
26 1 -0.01 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 0.03 -0.01
27 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
28 6 -0.01 0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00
29 6 0.01 -0.06 0.01 0.03 -0.10 0.03 0.00 -0.00 -0.00
30 6 -0.02 0.03 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00
31 6 0.01 0.00 -0.01 -0.03 0.10 -0.03 0.00 0.00 -0.00
32 1 -0.12 0.34 -0.09 -0.20 0.63 -0.16 -0.00 -0.00 -0.00
33 6 0.03 -0.13 0.04 0.00 -0.02 -0.00 -0.00 -0.00 0.00
34 8 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00
35 6 -0.04 0.11 -0.03 0.01 -0.04 0.01 -0.00 -0.00 0.00
36 1 0.04 -0.08 0.02 0.22 -0.62 0.22 0.00 0.00 -0.00
37 1 -0.21 0.73 -0.20 -0.02 0.03 -0.01 -0.00 0.01 0.00
38 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
39 6 0.05 -0.18 0.09 -0.00 0.06 -0.03 0.00 0.00 -0.00
40 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
41 1 -0.01 0.02 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01
42 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00
43 1 0.11 -0.22 0.07 -0.02 0.08 -0.02 0.01 0.00 0.00
44 8 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00
45 6 0.06 0.17 -0.04 -0.02 -0.05 0.02 -0.00 -0.00 0.00
46 1 0.01 0.17 0.13 0.01 -0.04 -0.04 -0.00 0.00 0.00
47 8 -0.02 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00
48 8 -0.05 -0.02 -0.09 0.02 0.01 0.03 0.00 0.00 -0.00
70 71 72
A A A
Frequencies -- 968.8097 980.7338 984.7155
Red. masses -- 3.8661 1.3546 3.1445
Frc consts -- 2.1379 0.7677 1.7965
IR Inten -- 36.5036 0.0161 13.4467
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.01 0.01 0.00 -0.04 0.08 0.05 -0.02 -0.01
2 6 -0.00 0.00 -0.01 -0.00 0.03 -0.08 0.01 -0.01 0.03
3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.07 -0.03
4 6 0.00 -0.01 0.01 0.00 -0.03 0.07 -0.00 -0.01 0.02
5 6 -0.00 0.00 -0.01 -0.00 0.03 -0.09 -0.03 -0.04 -0.00
6 6 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02
7 1 0.00 0.04 -0.08 0.01 0.19 -0.45 0.04 -0.04 -0.03
8 1 0.01 -0.03 0.03 -0.01 -0.20 0.46 0.03 0.05 -0.14
9 1 0.00 0.03 -0.07 0.01 0.18 -0.41 -0.01 0.02 -0.09
10 1 0.00 -0.03 0.06 -0.00 -0.20 0.48 -0.02 -0.02 -0.09
11 1 0.00 -0.01 0.03 0.00 0.02 -0.05 -0.01 -0.05 0.12
12 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.04 0.07
13 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.08 0.10
14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.03
15 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.10 0.14
16 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.17 0.16
17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.08
18 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.25 0.08 0.07
19 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.19 0.02 -0.06
20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00
21 1 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.32 0.21 -0.03
22 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
23 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.33 0.24 -0.28
24 1 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.45 0.18 -0.24
25 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.07
26 1 -0.08 -0.07 -0.05 0.00 0.03 -0.00 -0.00 -0.01 0.00
27 8 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00
28 6 0.00 0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00
29 6 -0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00
30 6 -0.12 -0.02 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00
31 6 0.14 -0.00 -0.16 -0.01 0.00 0.01 0.00 0.00 -0.00
32 1 -0.37 -0.16 0.04 0.02 0.01 -0.00 -0.00 -0.00 0.00
33 6 -0.20 -0.01 0.15 0.01 -0.00 -0.01 -0.00 0.00 0.00
34 8 0.11 0.05 0.06 -0.01 -0.00 -0.00 0.00 0.00 0.00
35 6 -0.07 -0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00
36 1 0.21 0.10 -0.08 -0.01 -0.00 0.01 0.00 0.00 -0.00
37 1 -0.38 -0.10 0.21 0.02 0.01 -0.01 -0.00 -0.00 0.00
38 6 0.03 -0.02 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00
39 6 0.23 0.05 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00
40 1 -0.05 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00
41 1 -0.04 -0.08 -0.30 0.00 0.00 0.01 -0.00 -0.00 -0.00
42 1 -0.06 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00
43 1 0.41 0.02 0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00
44 8 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00
45 6 -0.08 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00
46 1 -0.02 0.08 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00
47 8 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00
48 8 -0.00 0.02 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00
73 74 75
A A A
Frequencies -- 1006.3238 1017.2468 1050.8594
Red. masses -- 1.2673 6.1560 2.2476
Frc consts -- 0.7561 3.7532 1.4624
IR Inten -- 0.2755 3.4603 9.8811
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.03 0.07 0.05 -0.01 -0.01 0.18 0.01 0.00
2 6 -0.01 0.01 -0.03 -0.30 -0.24 -0.10 -0.08 0.03 0.01
3 6 0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.00 0.02 0.03
4 6 0.01 0.01 -0.03 0.38 -0.11 -0.04 0.06 0.06 0.02
5 6 0.00 -0.03 0.07 -0.04 -0.03 -0.02 -0.17 -0.06 -0.03
6 6 -0.00 0.04 -0.08 -0.08 0.34 0.15 0.03 -0.12 -0.05
7 1 0.00 0.20 -0.47 0.04 -0.02 0.09 0.31 0.34 0.15
8 1 -0.01 -0.11 0.25 -0.32 -0.21 -0.19 -0.33 0.27 0.13
9 1 0.01 -0.09 0.22 0.41 -0.07 -0.04 0.17 0.37 0.20
10 1 -0.00 0.19 -0.44 -0.04 -0.03 0.03 -0.43 0.19 0.08
11 1 -0.00 -0.22 0.54 -0.07 0.38 0.09 0.04 -0.13 -0.06
12 7 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.05
13 1 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.01 -0.07
14 6 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.01 0.02
15 7 -0.00 0.01 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.03
16 1 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.04
17 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01
18 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00
19 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00
21 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01
22 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
23 1 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.02 -0.00
24 1 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00
25 8 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.05
26 1 0.00 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00
27 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
28 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00
29 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00
30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
32 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00
33 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
34 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01
35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01
37 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00
38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01
39 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
40 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
41 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00
42 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00
44 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00
45 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
47 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
48 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
76 77 78
A A A
Frequencies -- 1058.6036 1067.5670 1091.5711
Red. masses -- 4.3135 4.0884 4.7039
Frc consts -- 2.8480 2.7453 3.3023
IR Inten -- 59.8028 0.1968 123.7076
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.00 -0.00 -0.00
2 6 -0.00 -0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00
3 6 0.00 0.01 0.01 -0.00 0.05 0.09 -0.00 -0.00 0.00
4 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.03 0.00 -0.00 -0.00
5 6 -0.01 -0.01 -0.00 0.02 -0.03 -0.01 0.00 0.00 0.00
6 6 0.00 -0.00 0.00 -0.00 0.06 0.03 -0.00 0.00 0.00
7 1 0.01 0.01 0.02 -0.07 -0.14 -0.08 -0.00 -0.01 -0.01
8 1 0.02 -0.01 -0.03 0.18 -0.24 0.04 -0.01 0.01 0.01
9 1 -0.00 0.01 0.01 -0.10 -0.21 0.02 -0.00 -0.02 -0.01
10 1 -0.00 -0.01 -0.00 0.16 -0.17 -0.08 -0.00 0.01 0.00
11 1 0.02 0.00 -0.00 0.05 0.08 0.03 -0.02 -0.00 -0.00
12 7 0.00 0.01 -0.02 0.03 0.16 -0.19 0.00 0.00 -0.00
13 1 -0.01 0.02 -0.03 -0.07 0.25 -0.25 -0.00 0.00 -0.00
14 6 -0.00 -0.00 0.01 -0.03 -0.00 0.08 -0.00 -0.00 0.00
15 7 0.01 -0.01 -0.02 0.11 -0.14 -0.17 0.00 -0.00 0.00
16 1 0.01 -0.03 -0.02 0.09 -0.27 -0.21 0.00 0.00 0.00
17 6 -0.00 -0.00 0.01 -0.02 -0.05 0.07 0.00 0.00 0.00
18 6 0.01 0.00 0.00 0.07 0.02 -0.00 0.00 -0.00 0.00
19 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.02 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00
21 1 0.01 0.03 -0.01 0.10 0.25 -0.01 -0.00 -0.01 0.00
22 16 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00
23 1 -0.02 0.03 -0.01 -0.25 0.31 -0.15 0.00 -0.00 0.00
24 1 0.01 -0.00 0.01 -0.04 0.04 -0.02 -0.01 0.00 -0.00
25 8 -0.01 -0.00 0.02 -0.08 -0.01 0.24 0.00 -0.00 0.00
26 1 -0.11 -0.08 -0.10 0.01 0.02 0.00 -0.07 -0.05 -0.08
27 8 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00
28 6 0.00 0.01 0.03 0.01 0.00 -0.00 -0.01 0.01 0.04
29 6 0.05 -0.02 -0.15 -0.00 0.00 0.01 -0.07 -0.04 -0.08
30 6 -0.08 0.01 0.15 0.01 -0.00 -0.01 0.02 0.01 -0.01
31 6 -0.07 0.01 0.13 0.00 -0.00 -0.01 0.06 0.01 -0.05
32 1 0.40 0.05 -0.23 -0.03 -0.00 0.02 -0.49 -0.14 -0.00
33 6 0.05 -0.02 -0.15 -0.00 0.00 0.01 0.02 -0.00 -0.01
34 8 0.02 0.07 0.26 -0.00 -0.01 -0.02 -0.01 -0.00 0.00
35 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.11 0.05 0.09
36 1 0.08 0.13 0.31 -0.01 -0.01 -0.02 0.09 0.01 -0.03
37 1 0.41 0.06 -0.23 -0.03 -0.00 0.01 -0.30 -0.06 0.06
38 6 -0.04 -0.08 -0.29 0.00 0.01 0.03 -0.00 -0.00 -0.00
39 6 -0.02 0.00 0.03 0.00 -0.00 -0.00 -0.09 0.16 0.38
40 1 -0.02 -0.03 -0.22 0.00 0.00 0.02 0.00 0.00 0.00
41 1 0.01 -0.03 -0.15 0.00 0.00 0.02 0.01 0.01 0.03
42 1 -0.00 -0.08 -0.22 -0.00 0.01 0.02 0.00 -0.00 0.00
43 1 -0.08 0.02 0.01 0.01 -0.00 -0.00 -0.24 0.29 0.38
44 8 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.03 -0.11 -0.26
45 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01
46 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.15 0.07
47 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.03
48 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00
79 80 81
A A A
Frequencies -- 1100.5611 1102.2834 1144.3593
Red. masses -- 1.4938 1.1241 1.5044
Frc consts -- 1.0660 0.8047 1.1608
IR Inten -- 6.3961 9.2097 48.4033
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 0.04 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00
2 6 -0.02 -0.09 -0.04 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00
3 6 0.04 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00
4 6 -0.07 0.08 0.03 -0.01 0.01 0.01 0.00 0.00 0.00
5 6 -0.04 -0.06 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00
6 6 0.08 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00
7 1 0.01 0.26 0.11 0.00 0.06 0.03 -0.00 0.00 -0.00
8 1 0.27 -0.39 -0.17 0.03 -0.05 -0.03 -0.00 -0.00 0.00
9 1 0.06 0.44 0.19 0.02 0.10 0.04 0.00 0.00 0.00
10 1 0.12 -0.24 -0.10 0.01 -0.03 -0.01 0.00 -0.00 -0.00
11 1 0.49 0.09 0.04 0.09 0.01 0.01 0.00 0.00 0.00
12 7 -0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.00 0.00 0.00
13 1 -0.00 -0.04 0.01 0.01 -0.04 0.02 -0.00 0.00 -0.00
14 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00
15 7 -0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00
16 1 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 0.00 0.00
17 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00
18 6 -0.00 -0.01 0.00 -0.01 0.04 -0.02 -0.00 0.00 -0.00
19 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 -0.00
20 6 -0.00 0.01 -0.01 0.01 -0.05 0.02 -0.00 -0.00 0.00
21 1 -0.04 -0.16 0.05 0.14 0.63 -0.23 -0.00 0.00 -0.00
22 16 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00
23 1 0.04 -0.05 0.03 -0.12 0.13 -0.10 0.00 -0.00 0.00
24 1 -0.12 0.07 -0.07 0.52 -0.28 0.30 0.00 -0.00 0.00
25 8 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.00
26 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.16 -0.10 -0.14
27 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00
28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.07
29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.07
30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03
31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.02 0.07
32 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.48 -0.16 0.03
33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.09
34 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.07
35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02
36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.44 0.34 0.55
37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.12 0.01 -0.12
38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06
39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.04
40 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.03
41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02
42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01
43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.07
44 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03
45 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00
46 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00
47 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
48 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00
82 83 84
A A A
Frequencies -- 1167.3406 1177.5970 1181.4388
Red. masses -- 2.1608 1.2697 1.0973
Frc consts -- 1.7348 1.0374 0.9024
IR Inten -- 204.7589 2.0552 0.0051
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02
2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00
3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00
4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00
5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01
6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.01 0.01
7 1 0.00 0.01 0.00 0.00 0.01 0.01 -0.15 -0.42 -0.18
8 1 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.12 0.11 0.04
9 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.06 -0.14 -0.06
10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.32 0.32 0.14
11 1 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.68 0.13 0.06
12 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
13 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00
14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
15 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
16 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00
17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00
21 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00
22 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
23 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00
24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
25 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
26 1 0.03 0.02 0.04 0.02 0.00 0.02 -0.01 -0.00 -0.01
27 8 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00
28 6 0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00
29 6 0.05 0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00
30 6 -0.06 -0.00 0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00
31 6 -0.06 -0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00
32 1 0.39 0.10 -0.03 -0.02 -0.01 0.01 0.01 0.00 -0.00
33 6 -0.04 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00
34 8 0.03 -0.02 -0.10 0.02 -0.06 0.02 0.00 -0.00 -0.00
35 6 -0.15 -0.06 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00
36 1 -0.04 0.03 0.07 0.01 0.00 0.01 -0.00 -0.00 -0.00
37 1 0.64 0.13 -0.16 0.00 -0.02 0.01 0.00 0.00 -0.00
38 6 0.04 0.03 0.07 -0.04 0.13 -0.03 -0.00 0.00 -0.00
39 6 0.11 0.05 0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00
40 1 -0.03 -0.02 0.08 -0.05 -0.35 -0.57 -0.00 -0.01 -0.01
41 1 -0.05 -0.07 -0.19 0.08 -0.26 0.06 0.00 -0.01 -0.00
42 1 -0.04 0.04 0.10 0.16 0.01 0.65 0.00 0.00 0.01
43 1 0.00 0.30 0.25 -0.00 -0.00 -0.00 -0.00 0.00 0.00
44 8 0.01 -0.03 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00
45 6 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
46 1 -0.02 0.18 0.16 -0.00 -0.00 -0.00 -0.00 0.00 0.00
47 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00
48 8 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00
85 86 87
A A A
Frequencies -- 1191.4629 1195.3965 1202.7809
Red. masses -- 1.3059 1.3263 1.4347
Frc consts -- 1.0922 1.1167 1.2228
IR Inten -- 1.4730 2.1357 133.1059
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 -0.02 -0.01 0.01 0.04 0.02 0.00 -0.00 -0.00
2 6 -0.02 0.02 0.01 0.02 -0.03 -0.01 0.00 0.00 0.00
3 6 0.01 -0.05 -0.02 0.01 -0.03 -0.01 -0.00 0.01 0.00
4 6 0.01 0.03 0.01 -0.01 -0.04 -0.02 -0.00 0.00 0.00
5 6 0.04 -0.01 -0.00 -0.02 0.04 0.01 -0.00 -0.00 -0.00
6 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
7 1 -0.12 -0.28 -0.12 0.11 0.35 0.15 -0.01 -0.02 -0.01
8 1 -0.31 0.30 0.12 0.22 -0.23 -0.09 -0.00 0.01 0.00
9 1 0.15 0.40 0.18 -0.10 -0.29 -0.13 -0.00 0.00 0.00
10 1 0.24 -0.22 -0.09 -0.26 0.29 0.12 0.01 -0.01 -0.00
11 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00
12 7 -0.00 -0.00 0.02 -0.00 -0.01 0.02 0.00 -0.01 -0.00
13 1 0.00 -0.06 0.03 0.01 -0.06 0.03 0.01 -0.01 0.00
14 6 -0.01 0.05 -0.00 -0.01 0.03 -0.00 0.01 0.00 -0.01
15 7 -0.01 0.03 -0.03 -0.01 0.04 -0.03 0.00 -0.00 -0.00
16 1 -0.01 0.04 -0.03 -0.02 0.10 -0.03 0.00 -0.02 -0.00
17 6 0.03 -0.05 0.04 0.04 -0.04 0.04 -0.01 -0.00 -0.00
18 6 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00
19 6 0.02 -0.07 0.04 0.03 -0.08 0.04 -0.00 0.01 -0.00
20 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00
21 1 -0.02 -0.13 0.05 -0.02 -0.16 0.06 0.01 0.03 -0.01
22 16 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00
23 1 -0.27 0.41 -0.26 -0.30 0.46 -0.29 0.03 -0.04 0.03
24 1 -0.05 0.04 -0.03 -0.03 0.03 -0.02 -0.01 0.00 -0.00
25 8 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00
26 1 0.01 0.00 0.01 0.03 0.03 0.03 0.39 0.25 0.36
27 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.04
28 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.00 -0.08
29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.06
30 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.00 -0.02
31 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02
32 1 -0.01 -0.00 0.00 -0.03 -0.01 0.01 -0.34 -0.07 0.13
33 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00
34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.04
35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.03
36 1 0.00 0.00 0.01 0.00 0.00 0.01 0.06 0.06 0.09
37 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.14 0.04 -0.03
38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.04 -0.01
39 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 0.00
40 1 0.00 0.00 -0.00 0.01 0.01 0.00 0.14 0.05 -0.25
41 1 0.00 0.00 0.00 0.00 0.01 0.02 0.07 0.13 0.43
42 1 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.17 -0.07 -0.26
43 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.10 0.15 0.06
44 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01
45 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00
46 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.07
47 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00
48 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
88 89 90
A A A
Frequencies -- 1217.4998 1224.2729 1239.8813
Red. masses -- 1.3540 1.3526 1.9756
Frc consts -- 1.1825 1.1944 1.7894
IR Inten -- 37.5277 206.7354 142.7078
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.01
2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01
3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.10 -0.02
4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01
5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.01
6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
7 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.15 0.07
8 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.05 0.03
9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.03 0.03
10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.11 0.05
11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00
12 7 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.04
13 1 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.08 -0.41 0.09
14 6 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.05 0.20 -0.00
15 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.04
16 1 0.00 -0.01 -0.00 -0.01 0.04 0.01 0.16 -0.50 -0.05
17 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.06 -0.10 -0.01
18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01
19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.01
20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.01 0.02
21 1 0.00 0.01 -0.00 -0.01 -0.03 0.01 0.09 0.37 -0.13
22 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
23 1 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.16 -0.18 0.12
24 1 -0.01 0.00 -0.00 0.02 -0.01 0.01 -0.30 0.17 -0.18
25 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01
26 1 0.08 0.05 0.07 -0.33 -0.21 -0.31 -0.03 -0.01 -0.03
27 8 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.00 -0.00 -0.00
28 6 0.02 0.01 -0.00 -0.04 -0.00 0.06 0.00 0.00 0.01
29 6 -0.01 0.00 0.01 0.02 -0.00 -0.02 0.00 -0.00 -0.01
30 6 -0.01 0.01 0.04 0.03 0.01 0.02 -0.00 0.00 0.01
31 6 -0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00
32 1 0.05 0.01 -0.00 0.38 0.08 -0.10 0.05 0.01 -0.02
33 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.01
34 8 0.03 0.00 -0.02 0.06 0.01 -0.04 0.01 0.00 -0.01
35 6 -0.00 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00
36 1 0.03 -0.00 0.07 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01
37 1 0.06 -0.02 -0.02 -0.26 -0.06 0.03 -0.06 -0.01 0.01
38 6 -0.02 -0.00 0.02 -0.10 -0.02 0.04 -0.01 -0.00 0.01
39 6 -0.08 0.09 0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00
40 1 0.04 0.01 -0.07 0.16 0.05 -0.26 0.01 0.01 -0.01
41 1 0.01 0.03 0.09 0.09 0.14 0.51 0.01 0.01 0.04
42 1 0.05 -0.01 -0.07 0.20 -0.06 -0.20 0.02 -0.00 -0.03
43 1 0.77 -0.51 0.01 -0.04 0.08 0.04 -0.03 0.01 -0.01
44 8 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00
45 6 0.05 0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00
46 1 0.05 -0.18 -0.19 -0.01 0.04 0.04 -0.00 0.00 0.00
47 8 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00
48 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00
91 92 93
A A A
Frequencies -- 1256.0647 1256.5207 1282.1520
Red. masses -- 1.7104 3.2882 2.3598
Frc consts -- 1.5899 3.0588 2.2856
IR Inten -- 293.5466 200.9259 4.5984
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.04 -0.05 -0.02
2 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.04 0.05 0.02
3 6 -0.01 -0.10 -0.07 -0.01 0.01 -0.00 0.00 0.19 0.10
4 6 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.04 0.01
5 6 0.03 0.02 0.01 0.00 -0.00 -0.00 -0.05 -0.04 -0.02
6 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00
7 1 -0.01 0.07 0.03 -0.01 -0.04 -0.02 0.01 -0.16 -0.07
8 1 -0.04 0.03 0.01 0.01 -0.00 -0.01 0.10 -0.08 -0.04
9 1 0.08 0.15 0.05 0.01 0.02 0.01 -0.13 -0.26 -0.11
10 1 -0.07 0.12 0.05 -0.00 0.00 -0.00 0.14 -0.24 -0.10
11 1 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01
12 7 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.03 -0.13 -0.04
13 1 -0.11 0.53 -0.03 -0.01 0.10 -0.01 0.07 -0.39 -0.03
14 6 0.03 -0.12 0.00 0.02 -0.03 -0.01 0.01 -0.02 -0.00
15 7 -0.01 0.06 -0.01 -0.01 0.02 -0.00 -0.02 0.10 -0.03
16 1 -0.13 0.47 -0.01 -0.03 0.12 0.00 -0.08 0.30 -0.02
17 6 -0.06 -0.09 0.05 -0.01 -0.01 0.01 -0.05 -0.09 0.04
18 6 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.03 -0.04 0.01
19 6 0.02 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.02 0.02
20 6 0.07 -0.00 0.02 0.01 -0.00 0.00 0.07 -0.01 0.03
21 1 0.09 0.38 -0.13 0.01 0.04 -0.02 0.07 0.38 -0.13
22 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00
23 1 0.06 -0.05 0.05 -0.00 0.01 -0.00 -0.02 0.09 -0.04
24 1 -0.32 0.17 -0.18 -0.04 0.02 -0.02 -0.36 0.19 -0.20
25 8 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03
26 1 -0.01 -0.01 -0.01 0.27 0.19 0.30 -0.01 -0.01 -0.02
27 8 0.01 0.00 0.01 -0.13 -0.06 -0.08 0.00 0.00 0.00
28 6 -0.01 -0.01 -0.01 0.19 0.09 0.09 -0.01 -0.00 0.01
29 6 -0.00 0.00 0.01 0.02 -0.02 -0.08 -0.00 0.00 0.00
30 6 0.00 -0.00 -0.02 -0.06 0.04 0.22 0.01 0.00 -0.01
31 6 0.00 -0.00 -0.00 -0.04 0.00 0.04 -0.00 -0.00 -0.00
32 1 -0.01 -0.00 0.01 -0.01 -0.01 -0.07 0.05 0.01 -0.01
33 6 0.01 0.00 0.01 -0.07 -0.04 -0.08 0.01 0.00 0.00
34 8 -0.00 0.00 0.01 0.05 -0.01 -0.10 -0.01 -0.00 0.00
35 6 -0.01 -0.00 -0.00 0.12 0.06 0.03 -0.01 -0.00 -0.01
36 1 0.02 0.01 0.02 -0.32 -0.21 -0.31 0.04 0.03 0.04
37 1 0.04 0.01 -0.00 -0.41 -0.10 -0.01 -0.05 -0.01 0.01
38 6 0.00 -0.00 -0.01 0.01 0.01 0.06 0.00 -0.00 -0.00
39 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.00 0.00
40 1 -0.00 -0.00 0.00 0.05 -0.03 -0.09 -0.01 -0.00 0.01
41 1 0.00 0.00 -0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.00
42 1 -0.01 -0.00 0.01 0.03 0.01 -0.11 -0.01 0.00 0.02
43 1 0.03 -0.00 0.01 -0.32 0.02 -0.15 0.02 0.02 0.02
44 8 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00
45 6 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00
46 1 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.00 0.01 0.01
47 8 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00
48 8 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00
94 95 96
A A A
Frequencies -- 1290.2356 1315.0094 1330.9315
Red. masses -- 1.5420 4.5673 2.3334
Frc consts -- 1.5124 4.6534 2.4353
IR Inten -- 57.5594 255.5646 47.0906
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.10 -0.04
2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00
3 6 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.25 0.00 -0.01
4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.06 -0.02
5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.08 0.04
6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.02 0.01
7 1 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 0.11 0.44 0.19
8 1 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.40 0.34 0.13
9 1 -0.01 -0.02 -0.01 0.01 0.03 0.01 -0.16 -0.34 -0.14
10 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.25 -0.27 -0.12
11 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.09 0.02 0.01
12 7 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.05 0.01
13 1 0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.02 0.02 0.02
14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01
15 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01
16 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.03 0.09 0.00
17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00
19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00
20 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00
21 1 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 0.01
22 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
23 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01
24 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.02 0.02
25 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01
26 1 -0.12 -0.08 -0.12 0.15 0.07 0.06 -0.00 -0.01 0.01
27 8 0.03 0.02 0.03 0.12 0.04 0.03 -0.00 -0.00 -0.00
28 6 -0.03 -0.02 -0.02 -0.16 -0.09 -0.17 0.01 0.00 -0.01
29 6 0.01 -0.01 -0.04 -0.20 -0.06 -0.02 -0.00 -0.00 0.00
30 6 -0.11 -0.04 -0.02 -0.11 0.01 0.18 -0.00 0.00 0.01
31 6 0.04 0.01 -0.01 0.14 0.06 0.09 0.00 0.00 0.01
32 1 -0.23 -0.06 0.00 0.30 0.05 -0.13 -0.02 -0.01 0.01
33 6 -0.02 -0.00 0.01 -0.11 -0.00 0.09 -0.01 -0.00 0.00
34 8 0.06 0.01 -0.03 0.06 0.00 -0.07 0.00 0.00 0.00
35 6 0.03 0.05 0.12 0.21 0.02 -0.13 0.01 -0.00 -0.01
36 1 -0.22 -0.19 -0.34 0.16 0.08 0.10 -0.01 -0.01 -0.01
37 1 0.64 0.14 -0.12 0.14 0.05 0.05 0.00 0.00 -0.00
38 6 -0.04 -0.00 0.03 0.01 0.02 0.05 0.00 0.00 0.00
39 6 0.01 0.02 0.01 -0.11 -0.08 -0.06 -0.01 -0.00 -0.00
40 1 0.07 0.02 -0.11 0.05 -0.03 -0.09 0.00 -0.00 -0.01
41 1 -0.01 0.01 0.08 -0.07 -0.06 -0.18 -0.00 -0.00 -0.01
42 1 0.09 -0.02 -0.09 0.04 0.02 -0.11 -0.00 0.00 -0.01
43 1 -0.15 -0.24 -0.30 0.04 0.43 0.47 0.02 0.03 0.04
44 8 -0.02 -0.00 0.01 0.02 0.02 -0.01 0.00 0.00 -0.00
45 6 0.00 -0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00
46 1 -0.01 -0.08 -0.06 0.03 0.01 -0.05 0.00 0.00 -0.00
47 8 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00
48 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00
97 98 99
A A A
Frequencies -- 1351.4157 1355.1216 1375.4160
Red. masses -- 1.5720 2.2930 5.0958
Frc consts -- 1.6916 2.4809 5.6798
IR Inten -- 31.6285 1.3702 459.3387
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 0.00 -0.02 -0.08 -0.04 0.00 0.00 0.00
2 6 0.01 -0.01 -0.00 -0.11 0.13 0.06 -0.00 -0.00 -0.00
3 6 -0.01 0.00 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00
4 6 0.00 0.01 0.00 -0.04 -0.17 -0.07 0.00 0.00 0.00
5 6 0.01 -0.01 -0.00 -0.05 0.07 0.03 0.00 -0.00 -0.00
6 6 -0.01 -0.00 -0.00 0.17 0.03 0.01 -0.00 -0.00 -0.00
7 1 -0.00 -0.01 -0.00 -0.06 -0.21 -0.09 -0.00 -0.01 -0.01
8 1 -0.00 -0.00 0.00 0.38 -0.35 -0.16 0.01 -0.01 -0.00
9 1 -0.00 -0.01 -0.00 0.20 0.48 0.20 0.00 0.00 0.00
10 1 -0.00 0.00 0.00 -0.15 0.18 0.07 -0.01 0.00 0.00
11 1 0.01 0.00 0.00 -0.39 -0.07 -0.03 -0.00 -0.00 -0.00
12 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00
13 1 0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.00
14 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01
15 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
16 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00
17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
21 1 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00
22 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00
24 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01
25 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01
26 1 -0.24 -0.15 -0.19 -0.02 -0.01 -0.02 -0.34 -0.20 -0.26
27 8 -0.03 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.00 0.03
28 6 0.08 0.02 -0.00 0.00 0.00 0.00 0.10 0.00 -0.09
29 6 0.07 0.02 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.00
30 6 -0.01 -0.01 -0.04 -0.00 -0.00 -0.01 0.04 0.02 0.03
31 6 -0.03 0.01 0.03 -0.00 -0.00 0.00 0.02 0.04 0.11
32 1 -0.32 -0.07 0.08 -0.02 -0.01 0.01 -0.40 -0.10 0.09
33 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.00
34 8 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.02
35 6 0.01 -0.01 0.03 -0.00 -0.00 0.00 0.03 -0.01 -0.06
36 1 -0.18 -0.11 -0.14 -0.01 -0.01 -0.01 -0.28 -0.15 -0.25
37 1 0.13 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01
38 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01
39 6 -0.07 -0.04 -0.08 -0.00 -0.00 -0.00 -0.01 -0.07 -0.03
40 1 0.01 0.02 0.00 0.00 0.01 0.01 -0.02 -0.00 0.02
41 1 0.01 0.01 0.05 0.00 0.00 0.01 0.01 -0.00 -0.01
42 1 0.02 -0.01 0.01 0.00 -0.00 0.01 -0.02 0.00 0.02
43 1 0.38 0.41 0.57 0.02 0.02 0.03 0.17 0.12 0.24
44 8 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 0.00
45 6 0.07 -0.05 0.03 0.00 -0.00 0.00 -0.26 0.28 -0.14
46 1 0.01 0.08 0.04 0.00 0.01 0.00 0.02 -0.00 0.00
47 8 -0.02 0.03 0.04 -0.00 0.00 0.00 0.07 -0.13 -0.14
48 8 -0.03 0.01 -0.05 -0.00 0.00 -0.00 0.10 -0.06 0.24
100 101 102
A A A
Frequencies -- 1393.9161 1423.3065 1441.7176
Red. masses -- 3.1250 4.1582 1.3366
Frc consts -- 3.5774 4.9630 1.6368
IR Inten -- 21.0784 66.3812 295.2445
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00
2 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00
3 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00
4 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00
5 6 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
7 1 -0.00 -0.01 -0.01 0.01 0.03 0.01 0.00 0.00 0.00
8 1 0.01 -0.02 0.00 -0.02 0.02 0.01 -0.00 0.00 -0.00
9 1 0.00 0.01 0.00 0.01 0.02 0.01 0.00 0.00 -0.00
10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00
11 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00
12 7 0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00
13 1 -0.00 -0.03 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.00
14 6 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00
15 7 0.00 -0.00 0.00 -0.01 -0.08 0.03 -0.00 -0.00 0.00
16 1 0.00 -0.00 0.00 0.01 -0.15 0.03 0.00 -0.00 -0.00
17 6 0.00 0.00 -0.00 0.30 0.25 -0.02 0.00 0.00 0.00
18 6 -0.00 -0.00 -0.00 -0.22 -0.18 -0.00 -0.00 -0.00 0.00
19 6 0.00 -0.00 0.00 -0.12 -0.04 -0.02 -0.00 -0.00 -0.00
20 6 0.00 -0.00 0.00 0.14 -0.04 0.06 0.00 -0.00 0.00
21 1 -0.00 0.01 -0.01 -0.09 0.46 -0.23 -0.00 0.00 -0.00
22 16 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00
23 1 -0.00 0.01 -0.00 -0.25 0.15 -0.15 -0.00 0.00 -0.00
24 1 -0.01 0.01 -0.01 -0.45 0.22 -0.25 -0.00 0.00 -0.00
25 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00
26 1 -0.40 -0.25 -0.33 0.01 0.01 0.02 0.03 0.02 0.02
27 8 -0.02 0.01 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.00
28 6 0.11 -0.01 -0.15 -0.00 0.00 0.00 -0.02 -0.00 -0.00
29 6 -0.06 -0.01 0.04 0.00 0.00 0.00 -0.03 -0.01 -0.01
30 6 0.17 0.07 0.06 -0.01 -0.00 -0.00 0.03 0.02 0.02
31 6 0.06 0.05 0.12 -0.01 -0.00 -0.00 0.03 0.01 0.01
32 1 -0.15 -0.03 0.07 -0.00 0.00 0.00 0.03 0.00 -0.03
33 6 -0.14 -0.04 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02
34 8 -0.05 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00
35 6 -0.03 -0.04 -0.15 0.00 0.00 0.00 -0.00 -0.01 0.03
36 1 -0.19 -0.12 -0.17 0.01 0.01 0.01 -0.04 -0.04 -0.08
37 1 0.05 0.01 -0.05 -0.01 -0.00 0.01 0.02 -0.01 -0.03
38 6 0.02 -0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00
39 6 0.06 0.06 0.08 -0.00 0.00 0.00 -0.06 0.05 -0.07
40 1 -0.06 0.03 0.13 0.01 -0.00 -0.01 -0.02 -0.00 0.02
41 1 0.04 0.02 0.03 -0.01 0.00 -0.01 0.01 0.01 0.01
42 1 -0.06 0.00 0.14 0.00 0.00 -0.01 -0.02 0.00 0.02
43 1 -0.29 -0.25 -0.39 -0.00 -0.00 -0.00 0.13 -0.17 -0.16
44 8 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.06 0.01
45 6 0.06 -0.09 0.03 0.00 -0.00 0.00 0.00 0.02 0.05
46 1 0.01 -0.08 -0.07 -0.00 -0.00 -0.00 -0.19 0.57 0.72
47 8 -0.02 0.03 0.04 -0.00 0.00 0.00 0.01 -0.02 -0.03
48 8 -0.03 0.02 -0.07 -0.00 0.00 -0.00 -0.01 0.01 -0.01
103 104 105
A A A
Frequencies -- 1460.9741 1464.3236 1480.4562
Red. masses -- 2.2583 3.4833 2.1562
Frc consts -- 2.8400 4.4007 2.7844
IR Inten -- 171.7360 33.2383 83.3487
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.03 -0.11 -0.05
2 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.09 0.04
3 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.12 -0.00 -0.02
4 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.07 -0.05 -0.02
5 6 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.12 0.05
6 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.10 -0.03 -0.01
7 1 0.01 0.01 0.01 -0.04 -0.07 -0.03 0.18 0.27 0.11
8 1 0.00 0.00 -0.00 -0.03 0.00 0.01 0.20 -0.06 -0.03
9 1 0.00 0.00 -0.00 -0.02 0.00 0.01 0.13 0.05 0.01
10 1 0.01 -0.01 -0.00 -0.07 0.06 0.03 0.34 -0.25 -0.11
11 1 0.02 0.00 0.00 -0.11 -0.02 -0.01 0.55 0.10 0.04
12 7 0.00 -0.01 0.00 -0.00 0.02 0.00 0.03 -0.09 0.01
13 1 -0.00 0.04 0.00 0.04 -0.30 0.01 -0.04 0.42 -0.01
14 6 0.00 0.00 -0.01 -0.02 0.05 0.02 -0.01 0.06 -0.03
15 7 -0.00 0.00 0.00 0.02 -0.03 -0.03 -0.00 0.02 -0.01
16 1 0.00 -0.01 -0.00 -0.17 0.59 -0.04 0.04 -0.13 -0.01
17 6 0.01 0.00 0.00 0.14 -0.11 0.12 0.02 -0.03 0.01
18 6 -0.00 -0.00 0.00 0.07 -0.20 0.11 0.02 -0.05 0.02
19 6 -0.00 0.00 -0.00 -0.17 0.07 -0.09 -0.02 0.01 -0.01
20 6 0.00 0.00 -0.00 -0.10 0.21 -0.12 -0.02 0.05 -0.03
21 1 -0.00 0.00 -0.00 0.16 0.07 0.03 0.04 0.02 0.00
22 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
23 1 -0.00 -0.00 -0.00 0.02 -0.30 0.14 0.01 -0.04 0.02
24 1 -0.00 0.00 -0.00 0.34 0.05 0.10 0.07 0.01 0.02
25 8 -0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.00 -0.01 0.02
26 1 0.22 0.14 0.17 0.00 0.00 0.01 -0.03 -0.01 -0.03
27 8 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00
28 6 -0.07 0.00 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00
29 6 -0.09 -0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00
30 6 0.15 0.05 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00
31 6 0.12 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00
32 1 0.21 0.03 -0.13 -0.00 -0.00 -0.00 -0.01 -0.00 0.01
33 6 -0.07 -0.04 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00
34 8 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00
35 6 -0.08 0.01 0.14 0.00 0.00 0.00 0.00 -0.00 -0.01
36 1 -0.10 -0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.01
37 1 0.20 0.02 -0.15 -0.00 0.00 -0.00 -0.01 0.00 0.01
38 6 0.02 -0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00
39 6 0.02 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00
40 1 -0.15 0.08 0.30 -0.01 0.00 0.02 -0.01 0.00 0.01
41 1 0.15 0.12 0.32 0.01 -0.02 0.01 0.01 -0.04 0.00
42 1 -0.12 -0.01 0.32 0.01 -0.00 -0.00 0.03 -0.00 -0.02
43 1 0.17 0.16 0.23 0.00 0.00 0.00 -0.01 -0.01 -0.01
44 8 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00
45 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00
46 1 0.05 -0.16 -0.21 -0.00 0.00 -0.00 -0.00 0.00 0.01
47 8 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00
48 8 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00
106 107 108
A A A
Frequencies -- 1493.1737 1493.2567 1511.3856
Red. masses -- 1.0909 1.3532 1.0735
Frc consts -- 1.4330 1.7778 1.4448
IR Inten -- 6.7819 19.3232 84.2198
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00
2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
7 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01
8 1 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00
9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01
10 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
11 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00
12 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00
13 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.00
14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
15 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00
16 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00
17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00
18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00
19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
22 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00
24 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00
25 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
26 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01
27 8 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00
28 6 0.01 0.00 -0.00 0.03 0.01 -0.00 0.02 0.01 0.02
29 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.02 -0.00 0.00
30 6 -0.03 -0.01 0.00 -0.09 -0.02 0.00 0.02 0.00 -0.02
31 6 -0.02 -0.01 -0.00 -0.04 -0.02 -0.01 0.00 -0.00 -0.01
32 1 -0.00 -0.00 0.01 -0.01 0.00 0.02 0.05 0.01 -0.01
33 6 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.02 -0.00 0.00
34 8 0.01 -0.01 -0.01 0.03 0.00 -0.04 -0.02 -0.00 0.00
35 6 0.03 0.00 -0.02 0.07 0.01 -0.05 0.01 0.00 0.00
36 1 0.03 0.02 0.05 0.07 0.06 0.13 0.03 0.01 0.02
37 1 0.03 -0.01 0.02 0.05 0.03 0.03 0.03 0.01 -0.00
38 6 0.01 -0.06 -0.02 -0.01 0.00 -0.09 -0.05 -0.02 -0.01
39 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00
40 1 0.26 0.16 -0.17 -0.30 0.13 0.54 0.35 0.55 0.11
41 1 -0.12 0.70 0.03 0.30 -0.11 0.56 -0.13 -0.12 -0.27
42 1 -0.38 0.01 0.46 0.08 -0.06 0.31 0.58 -0.17 0.28
43 1 -0.02 -0.01 -0.02 -0.06 -0.04 -0.06 -0.00 0.00 0.00
44 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00
45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00
46 1 -0.01 0.01 0.02 -0.01 0.04 0.05 -0.00 0.00 0.01
47 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
48 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
109 110 111
A A A
Frequencies -- 1516.6849 1539.1955 1543.1575
Red. masses -- 1.7328 2.4008 2.5160
Frc consts -- 2.3485 3.3511 3.5301
IR Inten -- 86.5007 19.1113 909.6352
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 -0.05 -0.02 -0.08 -0.12 -0.05 -0.04 0.01 0.00
2 6 0.03 0.03 0.01 0.11 -0.04 -0.01 0.03 -0.04 -0.02
3 6 -0.06 -0.01 0.02 -0.04 0.14 0.06 0.03 0.07 0.01
4 6 0.00 -0.05 -0.03 -0.08 -0.08 -0.03 -0.02 0.01 0.01
5 6 0.04 0.03 0.01 0.13 -0.08 -0.03 -0.01 -0.03 -0.01
6 6 -0.07 0.00 0.00 -0.03 0.09 0.04 0.07 0.02 0.01
7 1 0.10 0.17 0.07 0.11 0.43 0.18 -0.04 0.02 0.01
8 1 0.05 0.01 0.02 -0.22 0.32 0.13 -0.12 0.12 0.03
9 1 0.09 0.16 0.08 0.06 0.38 0.16 -0.04 -0.01 -0.02
10 1 0.05 0.03 0.01 -0.28 0.35 0.15 -0.09 0.06 0.02
11 1 0.24 0.07 0.03 -0.02 0.12 0.05 -0.18 -0.02 -0.01
12 7 -0.00 0.08 -0.01 0.01 -0.04 -0.02 0.02 -0.17 0.02
13 1 0.08 -0.60 0.01 0.00 0.00 -0.02 -0.07 0.67 0.00
14 6 -0.01 0.02 0.05 0.02 -0.05 -0.02 -0.06 0.22 -0.02
15 7 0.04 -0.11 -0.00 -0.02 0.06 0.00 0.05 -0.15 -0.01
16 1 -0.19 0.61 -0.01 0.07 -0.22 0.01 -0.18 0.55 -0.03
17 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 -0.03 0.02 0.00
18 6 -0.01 0.07 -0.04 0.01 -0.03 0.02 -0.01 0.05 -0.03
19 6 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00
20 6 0.03 -0.06 0.03 -0.01 0.02 -0.01 0.02 -0.04 0.02
21 1 -0.06 -0.06 0.01 0.03 0.03 -0.01 -0.04 -0.05 0.01
22 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00
23 1 0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 0.01
24 1 -0.07 -0.03 -0.01 0.03 0.01 0.00 -0.05 -0.02 -0.01
25 8 0.01 -0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01
26 1 0.02 0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02
27 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
28 6 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00
29 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00
30 6 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00
31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01
32 1 -0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.02 -0.00 0.00
33 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00
34 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00
35 6 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00
36 1 -0.00 -0.00 -0.01 0.02 0.01 0.02 -0.01 -0.01 -0.01
37 1 -0.01 -0.00 -0.00 0.04 0.01 -0.00 -0.01 -0.00 0.00
38 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00
39 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
40 1 0.03 0.04 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01
41 1 -0.01 -0.00 -0.03 0.00 -0.01 0.00 -0.01 0.04 0.00
42 1 0.04 -0.01 0.02 0.00 -0.00 -0.01 -0.03 0.00 0.02
43 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00
44 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
45 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00
47 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
48 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
112 113 114
A A A
Frequencies -- 1550.5169 1592.7782 1638.9957
Red. masses -- 3.1893 6.4222 6.7862
Frc consts -- 4.5175 9.5993 10.7407
IR Inten -- 284.9795 77.2495 60.0870
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.04 0.02
2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01
3 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.03 0.02 0.01
4 6 0.01 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.04 -0.02
5 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.02 0.01
6 6 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.04 -0.02 -0.01
7 1 -0.01 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.06 -0.02
8 1 0.02 -0.03 -0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.01
9 1 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.01 0.06 0.02
10 1 0.03 -0.03 -0.01 -0.02 0.01 0.00 0.03 0.01 0.00
11 1 0.00 -0.01 -0.00 -0.02 0.00 0.00 0.06 -0.01 -0.00
12 7 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 0.00
13 1 0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.04 0.01
14 6 -0.00 0.01 -0.00 0.02 -0.01 -0.06 0.02 -0.00 -0.04
15 7 0.00 -0.01 -0.00 -0.04 0.12 -0.04 -0.00 -0.01 0.01
16 1 -0.02 0.07 -0.00 0.04 -0.13 -0.03 -0.01 0.04 0.01
17 6 0.00 -0.00 0.00 0.29 -0.27 0.21 -0.01 0.01 -0.01
18 6 -0.00 0.01 -0.01 -0.06 0.30 -0.15 0.00 -0.01 0.00
19 6 -0.00 0.00 -0.00 -0.24 0.13 -0.14 0.01 -0.00 0.00
20 6 0.00 -0.01 0.00 0.09 -0.19 0.11 -0.00 0.00 -0.00
21 1 -0.01 -0.01 0.00 -0.27 -0.48 0.11 0.01 0.01 -0.00
22 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
23 1 0.00 -0.00 0.00 -0.03 -0.34 0.12 -0.00 0.01 -0.00
24 1 -0.01 -0.00 -0.00 -0.16 -0.12 -0.00 0.00 0.00 0.00
25 8 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.01 -0.00 0.02
26 1 -0.10 -0.06 -0.07 -0.01 -0.01 -0.02 0.26 0.17 0.20
27 8 -0.05 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.02 -0.04
28 6 0.20 0.08 0.09 -0.01 -0.00 0.00 -0.12 0.06 0.35
29 6 -0.16 -0.03 0.06 0.01 0.00 -0.01 0.06 -0.03 -0.18
30 6 0.05 -0.03 -0.17 -0.00 -0.00 -0.00 -0.03 -0.08 -0.27
31 6 -0.02 -0.03 -0.10 0.00 0.00 0.01 0.11 0.11 0.29
32 1 0.46 0.12 -0.06 -0.02 -0.00 -0.00 -0.13 -0.08 -0.17
33 6 -0.17 -0.03 0.06 0.00 0.00 0.00 -0.05 0.02 0.14
34 8 -0.01 0.01 0.05 0.00 0.00 -0.00 0.01 0.01 0.02
35 6 0.15 0.05 0.03 -0.00 -0.00 -0.01 0.03 -0.07 -0.33
36 1 0.28 0.16 0.25 -0.02 -0.01 -0.01 -0.33 -0.18 -0.25
37 1 0.46 0.11 -0.07 -0.01 -0.00 0.01 0.09 0.06 0.12
38 6 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.02
39 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.02 0.04
40 1 -0.05 -0.21 -0.16 0.00 0.01 0.00 0.01 -0.05 -0.07
41 1 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 0.01
42 1 -0.14 0.06 -0.22 0.00 -0.00 0.01 -0.01 0.01 -0.08
43 1 -0.05 0.00 -0.01 -0.00 -0.00 -0.00 -0.10 -0.07 -0.10
44 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
45 6 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.02
46 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.03
47 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
48 8 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01
115 116 117
A A A
Frequencies -- 1641.6861 1653.7563 1659.4081
Red. masses -- 5.7491 5.6442 6.5735
Frc consts -- 9.1292 9.0949 10.6648
IR Inten -- 10.0631 3.8941 18.0473
Atom AN X Y Z X Y Z X Y Z
1 6 -0.18 -0.16 -0.07 0.02 -0.23 -0.10 0.00 0.01 0.00
2 6 0.18 0.00 0.00 -0.19 0.25 0.11 0.00 -0.01 -0.00
3 6 -0.30 -0.10 -0.03 0.11 -0.17 -0.08 0.00 0.01 0.00
4 6 0.17 0.18 0.07 -0.01 0.25 0.11 -0.00 -0.01 -0.00
5 6 -0.19 -0.02 -0.01 0.17 -0.24 -0.10 -0.00 0.01 0.00
6 6 0.34 0.09 0.04 -0.10 0.11 0.05 -0.00 -0.00 -0.00
7 1 -0.05 0.27 0.12 0.19 0.20 0.09 -0.00 -0.01 -0.00
8 1 0.01 0.19 0.10 0.32 -0.25 -0.11 -0.00 -0.00 -0.00
9 1 0.01 -0.31 -0.12 -0.20 -0.25 -0.11 0.00 0.01 0.00
10 1 -0.05 -0.19 -0.08 -0.27 0.21 0.09 0.01 -0.00 -0.00
11 1 -0.44 -0.05 -0.02 0.05 0.15 0.06 0.01 -0.00 -0.00
12 7 0.01 0.05 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00
13 1 0.04 -0.26 -0.00 -0.03 0.21 0.00 -0.00 0.02 -0.00
14 6 0.00 -0.03 0.02 -0.03 0.05 0.06 -0.01 -0.00 0.01
15 7 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00
16 1 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.00
17 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00
18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
21 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
22 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
23 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
25 8 0.00 0.00 -0.01 0.01 -0.00 -0.03 0.00 0.00 -0.01
26 1 0.04 0.03 0.04 0.03 0.02 0.04 0.13 0.10 0.12
27 8 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.03 0.00 -0.01
28 6 -0.02 0.01 0.04 -0.01 0.00 0.03 -0.26 -0.06 0.04
29 6 0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.34 0.09 -0.04
30 6 -0.00 -0.01 -0.03 0.00 -0.00 -0.02 0.25 0.09 0.08
31 6 0.01 0.01 0.03 0.00 0.01 0.02 -0.22 -0.09 -0.11
32 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.39 -0.08 0.11
33 6 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.32 -0.09 0.03
34 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01
35 6 0.01 -0.01 -0.04 0.01 -0.00 -0.02 0.20 0.05 -0.02
36 1 -0.04 -0.02 -0.02 -0.02 -0.01 -0.01 0.07 0.10 0.26
37 1 0.01 0.01 0.01 0.02 0.01 0.01 0.39 0.08 -0.13
38 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.02
39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00
40 1 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.05 -0.05
41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.08
42 1 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.07
43 1 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.08 -0.01 -0.04
44 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00
45 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01
46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03
47 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
48 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01
118 119 120
A A A
Frequencies -- 1724.8607 1731.5098 2979.2267
Red. masses -- 6.7942 8.4115 1.0831
Frc consts -- 11.9096 14.8585 5.6641
IR Inten -- 478.2970 441.1388 115.7699
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00
2 6 0.02 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00
3 6 -0.01 0.05 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00
4 6 -0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00
5 6 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00
6 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00
7 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00
8 1 -0.05 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00
9 1 0.03 0.05 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00
10 1 0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00
11 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00
12 7 0.03 -0.02 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00
13 1 -0.12 0.46 -0.14 0.00 -0.01 0.00 0.00 0.00 -0.00
14 6 -0.20 -0.03 0.56 0.01 0.00 -0.02 -0.00 0.00 0.00
15 7 0.02 0.03 -0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00
16 1 0.12 -0.45 -0.08 -0.00 0.01 0.00 0.00 -0.00 -0.00
17 6 0.02 -0.03 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00
18 6 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00
19 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00
20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00
21 1 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 0.00
22 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
23 1 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00
24 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 8 0.10 0.02 -0.30 -0.00 -0.00 0.01 0.00 0.00 -0.00
26 1 0.07 0.07 0.15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
27 8 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00
28 6 0.01 0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.00
29 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00
30 6 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00
31 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00
32 1 0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00
33 6 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00
34 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
35 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00
36 1 -0.01 -0.01 -0.02 -0.02 0.02 -0.02 0.01 0.00 -0.01
37 1 -0.00 0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 0.00
38 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00
39 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.03 0.05 -0.06
40 1 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00
41 1 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00
42 1 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00
43 1 -0.01 0.00 -0.00 -0.12 0.11 0.06 -0.39 -0.61 0.69
44 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00
45 6 0.00 0.00 0.02 -0.04 0.23 0.65 0.00 -0.00 -0.00
46 1 0.00 -0.01 -0.01 0.10 -0.34 -0.47 -0.01 0.02 -0.02
47 8 0.00 -0.00 -0.01 0.08 -0.17 -0.26 -0.00 0.00 0.00
48 8 -0.00 0.00 -0.01 -0.06 0.01 -0.19 0.00 0.00 0.00
121 122 123
A A A
Frequencies -- 3025.8234 3089.9245 3160.5823
Red. masses -- 1.0338 1.1065 1.1011
Frc consts -- 5.5764 6.2246 6.4806
IR Inten -- 75.1858 58.3785 27.3476
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00
4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
12 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00
13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
14 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
15 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00
17 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00
18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00
21 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
22 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
23 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
24 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
25 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
26 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00
27 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
28 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00
29 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00
30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00
31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
32 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00
33 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
34 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
35 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00
36 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00
37 1 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.03
38 6 -0.03 -0.02 -0.04 0.03 -0.09 0.02 -0.09 -0.02 0.02
39 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00
40 1 0.45 -0.37 0.30 -0.51 0.39 -0.32 0.14 -0.13 0.10
41 1 -0.29 -0.06 0.13 0.02 -0.02 0.00 0.85 0.17 -0.38
42 1 0.14 0.66 0.05 0.17 0.67 0.06 0.03 0.21 0.02
43 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
44 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00
45 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00
46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
47 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
48 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00
124 125 126
A A A
Frequencies -- 3185.4518 3187.1012 3192.5368
Red. masses -- 1.0855 1.0878 1.0889
Frc consts -- 6.4898 6.5100 6.5390
IR Inten -- 0.8677 20.9376 8.0880
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.05 0.02 0.01
2 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00
3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
4 6 -0.03 0.01 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.01
5 6 0.03 0.03 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01
6 6 0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.01
7 1 0.44 -0.13 -0.05 0.00 -0.00 -0.00 0.58 -0.18 -0.07
8 1 -0.08 -0.07 -0.03 0.00 0.00 0.00 -0.13 -0.11 -0.05
9 1 0.33 -0.10 -0.04 0.00 -0.00 -0.00 -0.55 0.17 0.07
10 1 -0.41 -0.34 -0.14 -0.00 -0.00 -0.00 0.33 0.27 0.11
11 1 -0.12 0.53 0.22 -0.00 0.00 0.00 -0.05 0.23 0.09
12 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00
13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00
14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00
15 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00
16 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00
17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00
20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00
21 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00
22 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00
23 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00
24 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
25 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00
26 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00
27 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
28 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
29 6 0.00 0.00 0.00 -0.01 -0.02 -0.07 0.00 -0.00 -0.00
30 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00
31 6 0.00 0.00 -0.00 -0.03 -0.00 0.03 0.00 0.00 -0.00
32 1 -0.00 -0.00 -0.00 0.12 0.25 0.85 0.00 0.00 0.00
33 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00
34 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00
35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
36 1 -0.00 -0.00 0.00 0.33 0.02 -0.28 -0.00 -0.00 0.00
37 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00
38 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
39 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00
42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
43 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
44 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00
45 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
47 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00
48 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
127 128 129
A A A
Frequencies -- 3200.6528 3206.1654 3209.7526
Red. masses -- 1.0932 1.0935 1.0967
Frc consts -- 6.5982 6.6228 6.6573
IR Inten -- 38.1831 25.6027 25.4001
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.02 -0.00 -0.00
2 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 6 -0.05 0.02 0.01 -0.00 0.00 0.00 -0.03 0.01 0.01
5 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01
6 6 -0.01 0.04 0.02 0.00 -0.00 -0.00 0.01 -0.04 -0.02
7 1 0.47 -0.14 -0.06 -0.00 0.00 0.00 -0.18 0.05 0.02
8 1 -0.16 -0.13 -0.06 0.00 0.00 0.00 0.25 0.21 0.09
9 1 0.57 -0.18 -0.07 0.00 -0.00 -0.00 0.39 -0.12 -0.05
10 1 0.23 0.19 0.08 0.00 0.00 0.00 0.46 0.37 0.16
11 1 0.10 -0.45 -0.19 -0.00 0.00 0.00 -0.11 0.49 0.21
12 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
13 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00
14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00
15 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00
16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00
17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00
18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00
19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00
20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00
21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
22 16 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00
23 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00
25 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00
26 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
27 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
28 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00
29 6 0.00 -0.00 -0.00 0.01 0.01 0.04 -0.00 -0.00 -0.00
30 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00
31 6 0.00 0.00 -0.00 -0.06 -0.00 0.05 0.00 0.00 -0.00
32 1 0.00 0.00 0.00 -0.06 -0.12 -0.41 0.00 0.00 0.00
33 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
34 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00
35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
36 1 -0.00 -0.00 0.00 0.68 0.04 -0.58 -0.00 -0.00 0.00
37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00
38 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00
39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
42 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00
43 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00
44 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
47 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00
48 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00
130 131 132
A A A
Frequencies -- 3218.4534 3232.9110 3234.2247
Red. masses -- 1.0959 1.0885 1.0916
Frc consts -- 6.6881 6.7032 6.7273
IR Inten -- 4.7085 5.6303 2.8478
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
2 6 -0.06 -0.05 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00
3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00
4 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00
7 1 0.34 -0.11 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00
8 1 0.65 0.55 0.24 -0.00 -0.00 -0.00 0.00 0.00 0.00
9 1 -0.08 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00
10 1 -0.11 -0.09 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
11 1 0.04 -0.18 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00
12 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00
13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
15 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00
16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00
17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.01 -0.03
19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00
21 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.90 -0.10 0.35
22 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.19 0.04
25 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
26 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
27 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
28 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
29 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
30 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00
31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00
32 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00
33 6 0.00 -0.00 -0.00 -0.01 -0.03 -0.08 0.00 0.00 0.00
34 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
35 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
36 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
37 1 0.00 0.00 0.00 0.13 0.30 0.94 -0.00 -0.00 -0.02
38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
39 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
40 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00
41 1 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00
42 1 0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00
43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
44 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
45 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
46 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00
47 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00
48 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00
133 134 135
A A A
Frequencies -- 3271.9669 3273.1007 3374.4133
Red. masses -- 1.0954 1.0985 1.0643
Frc consts -- 6.9094 6.9339 7.1402
IR Inten -- 0.7803 3.4358 366.5322
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00
3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00
9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00
13 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00
14 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
15 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00
16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
18 6 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.00 0.00
19 6 -0.05 -0.03 -0.01 0.05 0.03 0.00 -0.00 0.00 0.00
20 6 -0.03 -0.05 0.01 -0.03 -0.05 0.01 0.00 0.00 0.00
21 1 0.14 -0.02 0.06 0.15 -0.02 0.06 -0.00 0.00 -0.00
22 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00
23 1 0.59 0.38 0.04 -0.59 -0.38 -0.04 -0.00 -0.00 0.00
24 1 0.33 0.59 -0.13 0.33 0.59 -0.13 -0.00 -0.00 0.00
25 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
26 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
27 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00
30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00
31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00
32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00
34 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
35 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00
36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00
38 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
39 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01
40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00
41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03
44 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.04
45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01
46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.56 -0.52 0.64
47 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
48 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00
136 137 138
A A A
Frequencies -- 3521.6771 3598.8376 3613.1009
Red. masses -- 1.0696 1.0767 1.0773
Frc consts -- 7.8155 8.2165 8.2857
IR Inten -- 1344.1923 23.8492 75.2251
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00
3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00
4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00
5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
7 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
8 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
12 7 -0.00 0.00 0.00 0.04 0.00 -0.06 0.01 0.00 -0.02
13 1 0.01 0.00 -0.01 -0.51 -0.04 0.81 -0.14 -0.01 0.23
14 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00
15 7 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.03 0.01 -0.06
16 1 0.01 0.00 -0.02 0.11 0.03 -0.24 -0.39 -0.11 0.87
17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
18 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00
21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
22 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
23 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
24 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00
25 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
26 1 0.74 -0.14 -0.66 0.01 -0.00 -0.01 0.02 -0.00 -0.02
27 8 -0.05 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00
28 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
29 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
30 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00
32 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00
33 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
34 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
38 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
39 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
40 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00
42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
44 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00
46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00
47 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00
48 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00

-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 7 and mass 14.00307
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 6 and mass 12.00000
Atom 15 has atomic number 7 and mass 14.00307
Atom 16 has atomic number 1 and mass 1.00783
Atom 17 has atomic number 6 and mass 12.00000
Atom 18 has atomic number 6 and mass 12.00000
Atom 19 has atomic number 6 and mass 12.00000
Atom 20 has atomic number 6 and mass 12.00000
Atom 21 has atomic number 1 and mass 1.00783
Atom 22 has atomic number 16 and mass 31.97207
Atom 23 has atomic number 1 and mass 1.00783
Atom 24 has atomic number 1 and mass 1.00783
Atom 25 has atomic number 8 and mass 15.99491
Atom 26 has atomic number 1 and mass 1.00783
Atom 27 has atomic number 8 and mass 15.99491
Atom 28 has atomic number 6 and mass 12.00000
Atom 29 has atomic number 6 and mass 12.00000
Atom 30 has atomic number 6 and mass 12.00000
Atom 31 has atomic number 6 and mass 12.00000
Atom 32 has atomic number 1 and mass 1.00783
Atom 33 has atomic number 6 and mass 12.00000
Atom 34 has atomic number 8 and mass 15.99491
Atom 35 has atomic number 6 and mass 12.00000
Atom 36 has atomic number 1 and mass 1.00783
Atom 37 has atomic number 1 and mass 1.00783
Atom 38 has atomic number 6 and mass 12.00000
Atom 39 has atomic number 6 and mass 12.00000
Atom 40 has atomic number 1 and mass 1.00783
Atom 41 has atomic number 1 and mass 1.00783
Atom 42 has atomic number 1 and mass 1.00783
Atom 43 has atomic number 1 and mass 1.00783
Atom 44 has atomic number 8 and mass 15.99491
Atom 45 has atomic number 6 and mass 12.00000
Atom 46 has atomic number 1 and mass 1.00783
Atom 47 has atomic number 8 and mass 15.99491
Atom 48 has atomic number 8 and mass 15.99491
Molecular mass: 415.09638 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- ******************************
X 0.99987 0.01576 -0.00289
Y -0.01574 0.99986 0.00546
Z 0.00298 -0.00541 0.99998
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.00830 0.00413 0.00307
Rotational constants (GHZ): 0.17296 0.08599 0.06394
2 imaginary frequencies ignored.
Zero-point vibrational energy 955748.5 (Joules/Mol)
228.42938 (Kcal/Mol)
Warning -- explicit consideration of 41 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 13.89 21.44 28.25 36.41 49.88
(Kelvin) 55.00 68.01 91.28 105.89 107.90
121.54 146.45 164.20 195.80 224.67
248.83 300.72 342.09 371.29 386.20
388.51 399.37 463.53 485.90 492.40
537.68 558.04 563.77 577.92 610.74
667.64 670.17 678.57 701.02 720.40
775.25 777.36 790.81 863.27 874.62
879.76 901.78 909.11 911.58 935.96
982.73 990.01 1011.01 1014.03 1029.80
1066.53 1073.20 1099.97 1125.68 1144.21
1171.74 1180.63 1214.49 1217.48 1235.95
1243.74 1258.64 1282.27 1293.14 1318.25
1336.43 1354.15 1393.90 1411.06 1416.79
1447.88 1463.59 1511.95 1523.09 1535.99
1570.53 1583.46 1585.94 1646.48 1679.54
1694.30 1699.83 1714.25 1719.91 1730.53
1751.71 1761.46 1783.91 1807.20 1807.85
1844.73 1856.36 1892.01 1914.91 1944.39
1949.72 1978.92 2005.53 2047.82 2074.31
2102.02 2106.84 2130.05 2148.34 2148.46
2174.55 2182.17 2214.56 2220.26 2230.85
2291.65 2358.15 2362.02 2379.39 2387.52
2481.69 2491.26 4286.44 4353.49 4445.71
4547.37 4583.15 4585.53 4593.35 4605.03
4612.96 4618.12 4630.64 4651.44 4653.33
4707.63 4709.26 4855.03 5066.91 5177.92
5198.45

Zero-point correction= 0.364025 (Hartree/Particle)

Thermal correction to Energy= 0.390399
Thermal correction to Enthalpy= 0.391343
Thermal correction to Gibbs Free Energy= 0.301498
Sum of electronic and zero-point Energies= -1732.429561
Sum of electronic and thermal Energies= -1732.403188
Sum of electronic and thermal Enthalpies= -1732.402243
Sum of electronic and thermal Free Energies= -1732.492089

E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 244.979 99.479 189.096
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 43.961
Rotational 0.889 2.981 37.067
Vibrational 243.202 93.518 108.068
Vibration 1 0.593 1.987 8.081
Vibration 2 0.593 1.986 7.219
Vibration 3 0.593 1.986 6.671
Vibration 4 0.593 1.985 6.167
Vibration 5 0.594 1.983 5.542
Vibration 6 0.594 1.982 5.349
Vibration 7 0.595 1.979 4.929
Vibration 8 0.597 1.972 4.347
Vibration 9 0.599 1.966 4.055
Vibration 10 0.599 1.966 4.018
Vibration 11 0.601 1.960 3.784
Vibration 12 0.604 1.948 3.420
Vibration 13 0.607 1.938 3.197
Vibration 14 0.614 1.917 2.858
Vibration 15 0.620 1.896 2.596
Vibration 16 0.626 1.876 2.403
Vibration 17 0.642 1.827 2.052
Vibration 18 0.656 1.783 1.820
Vibration 19 0.667 1.749 1.675
Vibration 20 0.673 1.731 1.606
Vibration 21 0.674 1.728 1.596
Vibration 22 0.679 1.715 1.549
Vibration 23 0.707 1.631 1.299
Vibration 24 0.718 1.600 1.223
Vibration 25 0.721 1.591 1.202
Vibration 26 0.745 1.526 1.065
Vibration 27 0.756 1.496 1.008
Vibration 28 0.759 1.488 0.993
Vibration 29 0.767 1.467 0.957
Vibration 30 0.786 1.417 0.877
Vibration 31 0.822 1.330 0.754
Vibration 32 0.823 1.326 0.749
Vibration 33 0.829 1.313 0.733
Vibration 34 0.843 1.278 0.691
Vibration 35 0.856 1.248 0.656
Vibration 36 0.894 1.164 0.568
Vibration 37 0.895 1.161 0.565
Vibration 38 0.905 1.140 0.545
Vibration 39 0.958 1.032 0.450
Vibration 40 0.967 1.015 0.436
Vibration 41 0.971 1.008 0.430
Q Log10(Q) Ln(Q)
Total Bot 0.209360-138 -138.679106 -319.320443
Total V=0 0.576505D+29 28.760803 66.224196
Vib (Bot) 0.223788-154 -154.650163 -356.095161
Vib (Bot) 1 0.214610D+02 1.331649 3.066236
Vib (Bot) 2 0.139033D+02 1.143118 2.632127
Vib (Bot) 3 0.105505D+02 1.023272 2.356171
Vib (Bot) 4 0.818262D+01 0.912893 2.102013
Vib (Bot) 5 0.596998D+01 0.775973 1.786744
Vib (Bot) 6 0.541302D+01 0.733440 1.688807
Vib (Bot) 7 0.437458D+01 0.640937 1.475811
Vib (Bot) 8 0.325364D+01 0.512369 1.179774
Vib (Bot) 9 0.280087D+01 0.447293 1.029931
Vib (Bot) 10 0.274828D+01 0.439061 1.010976
Vib (Bot) 11 0.243619D+01 0.386711 0.890436
Vib (Bot) 12 0.201555D+01 0.304394 0.700894
Vib (Bot) 13 0.179300D+01 0.253581 0.583891
Vib (Bot) 14 0.149574D+01 0.174856 0.402622
Vib (Bot) 15 0.129620D+01 0.112672 0.259437
Vib (Bot) 16 0.116415D+01 0.066008 0.151989
Vib (Bot) 17 0.950631D+00 -0.021988 -0.050629
Vib (Bot) 18 0.825527D+00 -0.083269 -0.191733
Vib (Bot) 19 0.753381D+00 -0.122985 -0.283184
Vib (Bot) 20 0.720577D+00 -0.142320 -0.327703
Vib (Bot) 21 0.715708D+00 -0.145264 -0.334484
Vib (Bot) 22 0.693530D+00 -0.158935 -0.365961
Vib (Bot) 23 0.582723D+00 -0.234538 -0.540043
Vib (Bot) 24 0.550609D+00 -0.259156 -0.596730
Vib (Bot) 25 0.541800D+00 -0.266161 -0.612859
Vib (Bot) 26 0.485931D+00 -0.313426 -0.721689
Vib (Bot) 27 0.463590D+00 -0.333866 -0.768754
Vib (Bot) 28 0.457572D+00 -0.339540 -0.781820
Vib (Bot) 29 0.443189D+00 -0.353411 -0.813760
Vib (Bot) 30 0.412227D+00 -0.384864 -0.886182
Vib (Bot) 31 0.365316D+00 -0.437331 -1.006993
Vib (Bot) 32 0.363407D+00 -0.439606 -1.012231
Vib (Bot) 33 0.357148D+00 -0.447152 -1.029606
Vib (Bot) 34 0.341120D+00 -0.467093 -1.075520
Vib (Bot) 35 0.328042D+00 -0.484071 -1.114615
Vib (Bot) 36 0.294364D+00 -0.531115 -1.222937
Vib (Bot) 37 0.293160D+00 -0.532895 -1.227037
Vib (Bot) 38 0.285618D+00 -0.544215 -1.253101
Vib (Bot) 39 0.248865D+00 -0.604036 -1.390845
Vib (Bot) 40 0.243641D+00 -0.613249 -1.412058
Vib (Bot) 41 0.241316D+00 -0.617413 -1.421646
Vib (V=0) 0.616234D+13 12.789746 29.449478
Vib (V=0) 1 0.219668D+02 1.341767 3.089532
Vib (V=0) 2 0.144123D+02 1.158733 2.668082
Vib (V=0) 3 0.110623D+02 1.043846 2.403544
Vib (V=0) 4 0.869789D+01 0.939414 2.163080
Vib (V=0) 5 0.649088D+01 0.812304 1.870399
Vib (V=0) 6 0.593606D+01 0.773499 1.781046
Vib (V=0) 7 0.490306D+01 0.690468 1.589860
Vib (V=0) 8 0.379183D+01 0.578849 1.332849
Vib (V=0) 9 0.334515D+01 0.524416 1.207512
Vib (V=0) 10 0.329339D+01 0.517644 1.191919
Vib (V=0) 11 0.298697D+01 0.475231 1.094260
Vib (V=0) 12 0.257664D+01 0.411055 0.946488
Vib (V=0) 13 0.236141D+01 0.373172 0.859260
Vib (V=0) 14 0.207710D+01 0.317457 0.730972
Vib (V=0) 15 0.188929D+01 0.276299 0.636203
Vib (V=0) 16 0.176698D+01 0.247232 0.569272
Vib (V=0) 17 0.157410D+01 0.197033 0.453686
Vib (V=0) 18 0.146514D+01 0.165879 0.381951
Vib (V=0) 19 0.140420D+01 0.147430 0.339470
Vib (V=0) 20 0.137706D+01 0.138952 0.319949
Vib (V=0) 21 0.137306D+01 0.137690 0.317043
Vib (V=0) 22 0.135498D+01 0.131932 0.303784
Vib (V=0) 23 0.126783D+01 0.103062 0.237309
Vib (V=0) 24 0.124375D+01 0.094735 0.218135
Vib (V=0) 25 0.123726D+01 0.092460 0.212896
Vib (V=0) 26 0.119723D+01 0.078177 0.180010
Vib (V=0) 27 0.118185D+01 0.072561 0.167079
Vib (V=0) 28 0.117777D+01 0.071061 0.163623
Vib (V=0) 29 0.116814D+01 0.067496 0.155416
Vib (V=0) 30 0.114802D+01 0.059950 0.138039
Vib (V=0) 31 0.111924D+01 0.048922 0.112648
Vib (V=0) 32 0.111811D+01 0.048486 0.111643
Vib (V=0) 33 0.111445D+01 0.047062 0.108365
Vib (V=0) 34 0.110528D+01 0.043472 0.100098
Vib (V=0) 35 0.109801D+01 0.040605 0.093496
Vib (V=0) 36 0.108022D+01 0.033511 0.077161
Vib (V=0) 37 0.107961D+01 0.033265 0.076596
Vib (V=0) 38 0.107583D+01 0.031743 0.073090
Vib (V=0) 39 0.105851D+01 0.024695 0.056863
Vib (V=0) 40 0.105620D+01 0.023747 0.054680
Vib (V=0) 41 0.105519D+01 0.023330 0.053719
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.332412D+09 8.521677 19.621887
Rotational 0.281436D+08 7.449380 17.152831
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000379 0.000000894 0.000001053
2 6 -0.001148652 0.001746418 0.001464742
3 6 0.001715055 -0.001757840 -0.003172581
4 6 0.000000508 -0.000000134 0.000002125
5 6 -0.000001233 0.000000657 0.000000457
6 6 -0.000000452 0.000001758 -0.000000661
7 1 0.000000081 0.000000612 0.000000211
8 1 -0.000001295 -0.000000538 -0.000001289
9 1 -0.000000059 0.000000780 0.000001143
10 1 0.000000057 0.000001787 0.000001011
11 1 -0.000000015 0.000000651 0.000001054
12 7 -0.000597090 -0.001646012 0.003739354
13 1 -0.000003268 -0.000000226 0.000001320
14 6 -0.000146710 0.002534882 -0.003367439
15 7 0.000660789 -0.000620031 0.002408957
16 1 -0.000002481 -0.000005276 0.000003540
17 6 -0.001132746 -0.001486598 -0.001765578
18 6 0.000662536 0.001240791 0.000694654
19 6 0.000000396 -0.000002849 -0.000002230
20 6 -0.000003166 -0.000003079 0.000006697
21 1 -0.000001154 -0.000000100 0.000000951
22 16 0.000000245 0.000003971 -0.000002212
23 1 -0.000000425 0.000001162 0.000001545
24 1 0.000000744 -0.000000480 -0.000002335
25 8 -0.000001257 0.000001485 -0.000001104
26 1 -0.000001470 0.000005899 0.000002331
27 8 0.000002080 -0.000005620 -0.000003010
28 6 -0.000002771 0.000006472 0.000000038
29 6 0.000001962 -0.000007187 0.000002013
30 6 -0.000003703 -0.000000001 -0.000005100
31 6 -0.000002112 0.000001904 -0.000005208
32 1 -0.000001145 0.000000598 -0.000000736
33 6 -0.000000073 -0.000009648 0.000002505
34 8 0.000003498 -0.000001204 0.000001713
35 6 0.000005418 0.000010633 0.000005446
36 1 0.000000571 0.000001807 -0.000000799
37 1 0.000000332 0.000000830 -0.000001403
38 6 0.000001876 0.000002135 -0.000000444
39 6 -0.000038910 -0.000020851 -0.000008392
40 1 0.000000166 -0.000002279 0.000000722
41 1 -0.000000424 -0.000001225 0.000000536
42 1 0.000001390 0.000000335 -0.000000277
43 1 0.000001985 -0.000003656 -0.000000152
44 8 0.000009925 0.000009249 0.000007344
45 6 0.000027192 0.000015967 -0.000000250
46 1 -0.000001599 -0.000003109 -0.000002354
47 8 -0.000004091 -0.000009600 -0.000003752
48 8 -0.000000887 -0.000004135 -0.000004157
-------------------------------------------------------------------
Cartesian Forces: Max 0.003739354 RMS 0.000712716
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Leave Link 716 at Thu Oct 20 17:20:34 2022, MaxMem= 27487764480 cpu:
1.1 elap: 0.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Red2BG is reusing G-inverse.
Internal Forces: Max 0.002662947 RMS 0.000302537
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00042 0.00114 0.00239 0.00277 0.00298
Eigenvalues --- 0.00353 0.00632 0.00699 0.00977 0.01242
Eigenvalues --- 0.01304 0.01433 0.01580 0.01642 0.01725
Eigenvalues --- 0.01743 0.01758 0.01789 0.01825 0.01860
Eigenvalues --- 0.01944 0.01978 0.02037 0.02147 0.02241
Eigenvalues --- 0.02276 0.02348 0.02430 0.02526 0.02570
Eigenvalues --- 0.02670 0.02835 0.02864 0.02874 0.03116
Eigenvalues --- 0.03701 0.03935 0.04346 0.05150 0.05329
Eigenvalues --- 0.05900 0.06108 0.06807 0.07146 0.08339
Eigenvalues --- 0.08736 0.08767 0.09283 0.09593 0.10701
Eigenvalues --- 0.10764 0.10840 0.11085 0.11209 0.11521
Eigenvalues --- 0.11600 0.12085 0.12339 0.12632 0.13075
Eigenvalues --- 0.13109 0.16364 0.17069 0.17221 0.17348
Eigenvalues --- 0.17520 0.18423 0.18494 0.18516 0.18579
Eigenvalues --- 0.18668 0.18759 0.18929 0.19314 0.19398
Eigenvalues --- 0.19951 0.20783 0.21205 0.21552 0.21916
Eigenvalues --- 0.22571 0.23204 0.24128 0.24271 0.26331
Eigenvalues --- 0.26503 0.28595 0.28963 0.29270 0.29944
Eigenvalues --- 0.30831 0.31532 0.33051 0.33090 0.34624
Eigenvalues --- 0.35450 0.35535 0.35900 0.36013 0.36138
Eigenvalues --- 0.36251 0.36331 0.36405 0.36737 0.36936
Eigenvalues --- 0.37012 0.37276 0.37463 0.37583 0.38077
Eigenvalues --- 0.39173 0.40084 0.40534 0.41635 0.41685
Eigenvalues --- 0.43279 0.44640 0.45785 0.46099 0.46414
Eigenvalues --- 0.46647 0.46690 0.46767 0.46949 0.47202
Eigenvalues --- 0.47314 0.47512 0.48197 0.48646 0.51267
Eigenvalues --- 0.51402 0.52817 0.56699 0.59174 0.75767
Eigenvalues --- 0.784491000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
Angle between quadratic step and forces= 81.15 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00062006 RMS(Int)= 0.00000021
Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000006
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 2.41D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00
Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783
R2 2.64005 0.00001 0.00000 -0.00000 -0.00000 2.64004
R3 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201
R4 2.64137 -0.00001 0.00000 0.00000 0.00000 2.64138
R5 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961
R6 2.64267 -0.00001 0.00000 0.00000 0.00000 2.64267
R7 2.71045 -0.00001 0.00000 -0.00001 -0.00001 2.71044
R8 2.63816 -0.00000 0.00000 -0.00000 -0.00000 2.63815
R9 2.05217 0.00000 0.00000 0.00000 0.00000 2.05217
R10 2.63984 0.00001 0.00000 0.00000 0.00000 2.63984
R11 2.05188 -0.00000 0.00000 -0.00000 -0.00000 2.05188
R12 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192
R13 1.91290 0.00000 0.00000 0.00000 0.00000 1.91290
R14 2.60272 -0.00001 0.00000 -0.00005 -0.00005 2.60267
R15 2.59595 0.00002 0.00000 0.00010 0.00010 2.59605
R16 2.33926 -0.00000 0.00000 -0.00001 -0.00001 2.33925
R17 1.91091 0.00000 0.00000 0.00001 0.00001 1.91092
R18 2.68913 0.00001 0.00000 0.00003 0.00003 2.68916
R19 2.70929 -0.00001 0.00000 -0.00001 -0.00001 2.70928
R20 2.58999 -0.00001 0.00000 0.00000 0.00000 2.58999
R21 2.57833 0.00000 0.00000 0.00001 0.00001 2.57834
R22 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711
R23 3.27096 0.00000 0.00000 0.00001 0.00001 3.27098
R24 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235
R25 3.28796 0.00000 0.00000 -0.00003 -0.00003 3.28794
R26 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237
R27 3.46813 0.00000 0.00000 -0.00009 -0.00009 3.46804
R28 1.85563 -0.00000 0.00000 -0.00000 -0.00000 1.85562
R29 2.57402 -0.00000 0.00000 0.00001 0.00001 2.57403
R30 2.63716 -0.00000 0.00000 -0.00002 -0.00002 2.63714
R31 2.66715 -0.00000 0.00000 0.00002 0.00002 2.66717
R32 2.63986 0.00000 0.00000 0.00002 0.00002 2.63988
R33 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286
R34 2.63577 -0.00001 0.00000 -0.00002 -0.00002 2.63575
R35 2.59925 -0.00000 0.00000 -0.00001 -0.00001 2.59923
R36 2.64136 0.00000 0.00000 -0.00002 -0.00002 2.64134
R37 2.05049 0.00000 0.00000 0.00001 0.00001 2.05050
R38 2.65019 0.00000 0.00000 0.00003 0.00003 2.65021
R39 2.04585 -0.00000 0.00000 0.00000 0.00000 2.04585
R40 2.69145 -0.00000 0.00000 -0.00000 -0.00000 2.69144
R41 2.87381 0.00000 0.00000 -0.00002 -0.00002 2.87379
R42 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153
R43 2.05962 0.00000 0.00000 0.00000 0.00000 2.05963
R44 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172
R45 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202
R46 2.67987 -0.00001 0.00000 -0.00007 -0.00007 2.67980
R47 2.97705 0.00002 0.00000 0.00015 0.00015 2.97720
R48 1.87105 -0.00000 0.00000 0.00000 0.00000 1.87105
R49 2.35929 -0.00001 0.00000 -0.00003 -0.00003 2.35926
R50 2.39718 0.00000 0.00000 0.00001 0.00001 2.39719
A1 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782
A2 2.08918 0.00000 0.00000 0.00000 0.00000 2.08919
A3 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612
A4 2.09099 -0.00003 0.00000 -0.00001 -0.00001 2.09098
A5 2.11653 0.00001 0.00000 0.00002 0.00002 2.11655
A6 2.07552 0.00001 0.00000 -0.00001 -0.00001 2.07552
A7 2.09655 0.00006 0.00000 0.00001 0.00001 2.09656
A8 2.08547 0.00000 0.00000 0.00001 0.00001 2.08548
A9 2.09914 -0.00000 0.00000 -0.00002 -0.00002 2.09912
A10 2.09199 -0.00003 0.00000 -0.00001 -0.00001 2.09199
A11 2.08638 0.00001 0.00000 0.00000 0.00000 2.08638
A12 2.10481 0.00001 0.00000 0.00001 0.00001 2.10482
A13 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652
A14 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918
A15 2.09748 0.00000 0.00000 -0.00000 -0.00000 2.09748
A16 2.09229 0.00001 0.00000 0.00000 0.00000 2.09230
A17 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585
A18 2.09504 -0.00001 0.00000 -0.00001 -0.00001 2.09503
A19 2.01761 -0.00016 0.00000 -0.00000 -0.00000 2.01761
A20 2.11214 0.00020 0.00000 0.00010 0.00010 2.11224
A21 2.04999 0.00057 0.00000 -0.00002 -0.00002 2.04997
A22 2.00539 -0.00002 0.00000 -0.00003 -0.00003 2.00536
A23 2.14409 0.00000 0.00000 0.00005 0.00005 2.14413
A24 2.13271 0.00001 0.00000 -0.00002 -0.00002 2.13269
A25 2.08429 0.00017 0.00000 -0.00012 -0.00012 2.08417
A26 2.12643 0.00007 0.00000 -0.00004 -0.00004 2.12639
A27 2.04982 -0.00006 0.00000 -0.00022 -0.00022 2.04960
A28 2.15241 0.00001 0.00000 -0.00003 -0.00003 2.15238
A29 2.15774 0.00000 0.00000 0.00003 0.00003 2.15776
A30 1.97132 0.00002 0.00000 -0.00000 -0.00000 1.97131
A31 1.96442 -0.00001 0.00000 0.00000 0.00000 1.96442
A32 2.14915 0.00001 0.00000 0.00001 0.00001 2.14916
A33 2.16958 0.00000 0.00000 -0.00001 -0.00001 2.16957
A34 1.94210 -0.00001 0.00000 -0.00000 -0.00000 1.94209
A35 2.23186 0.00001 0.00000 0.00002 0.00002 2.23188
A36 2.10923 0.00001 0.00000 -0.00002 -0.00002 2.10921
A37 1.94560 0.00000 0.00000 0.00001 0.00001 1.94560
A38 2.24560 -0.00000 0.00000 -0.00003 -0.00003 2.24557
A39 2.09198 0.00000 0.00000 0.00003 0.00003 2.09200
A40 1.60130 0.00000 0.00000 -0.00000 -0.00000 1.60130
A41 1.96299 -0.00000 0.00000 -0.00001 -0.00001 1.96298
A42 2.07522 0.00000 0.00000 0.00001 0.00001 2.07523
A43 2.13921 -0.00001 0.00000 -0.00002 -0.00002 2.13918
A44 2.06868 0.00000 0.00000 0.00001 0.00001 2.06869
A45 2.11188 -0.00000 0.00000 -0.00000 -0.00000 2.11187
A46 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045
A47 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084
A48 2.09946 -0.00000 0.00000 -0.00001 -0.00001 2.09945
A49 2.00457 -0.00000 0.00000 -0.00001 -0.00001 2.00457
A50 2.17915 0.00000 0.00000 0.00001 0.00001 2.17916
A51 2.10506 -0.00000 0.00000 -0.00001 -0.00001 2.10505
A52 2.09149 0.00000 0.00000 -0.00002 -0.00002 2.09147
A53 2.08656 0.00000 0.00000 0.00002 0.00002 2.08658
A54 2.11057 -0.00000 0.00000 -0.00000 -0.00000 2.11056
A55 2.11290 0.00000 0.00000 0.00002 0.00002 2.11292
A56 2.05963 -0.00000 0.00000 -0.00001 -0.00001 2.05962
A57 2.06141 -0.00000 0.00000 -0.00001 -0.00001 2.06140
A58 2.07069 0.00000 0.00000 0.00001 0.00001 2.07070
A59 2.11468 0.00000 0.00000 0.00002 0.00002 2.11470
A60 2.09759 -0.00001 0.00000 -0.00004 -0.00004 2.09756
A61 1.94421 0.00000 0.00000 0.00001 0.00001 1.94422
A62 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692
A63 1.94486 -0.00000 0.00000 -0.00000 -0.00000 1.94486
A64 1.91203 -0.00000 0.00000 -0.00000 -0.00000 1.91203
A65 1.90323 -0.00000 0.00000 -0.00000 -0.00000 1.90323
A66 1.91174 0.00000 0.00000 -0.00000 -0.00000 1.91174
A67 1.89217 -0.00000 0.00000 -0.00001 -0.00001 1.89217
A68 1.96062 0.00001 0.00000 0.00005 0.00005 1.96067
A69 1.94840 -0.00001 0.00000 -0.00010 -0.00010 1.94830
A70 1.91858 -0.00000 0.00000 0.00007 0.00007 1.91864
A71 1.85781 0.00000 0.00000 -0.00000 -0.00000 1.85780
A72 1.88356 0.00000 0.00000 -0.00001 -0.00001 1.88355
A73 1.73444 0.00001 0.00000 0.00003 0.00003 1.73447
A74 2.06122 0.00000 0.00000 0.00001 0.00001 2.06123
A75 1.97820 -0.00000 0.00000 -0.00004 -0.00004 1.97815
A76 2.24368 0.00000 0.00000 0.00003 0.00003 2.24371
A77 2.66214 -0.00001 0.00000 -0.00049 -0.00049 2.66166
A78 3.08466 0.00000 0.00000 0.00011 0.00011 3.08477
A79 2.23313 -0.00001 0.00000 0.00048 0.00048 2.23360
A80 3.60142 -0.00001 0.00000 -0.00024 -0.00024 3.60117
D1 0.01980 -0.00017 0.00000 -0.00001 -0.00001 0.01979
D2 -3.13999 -0.00011 0.00000 0.00001 0.00001 -3.13997
D3 -3.13382 -0.00011 0.00000 -0.00001 -0.00001 -3.13383
D4 -0.01042 -0.00005 0.00000 0.00001 0.00001 -0.01041
D5 -0.00616 -0.00008 0.00000 -0.00000 -0.00000 -0.00616
D6 3.13219 0.00003 0.00000 -0.00000 -0.00000 3.13219
D7 -3.13568 -0.00014 0.00000 0.00000 0.00000 -3.13567
D8 0.00267 -0.00003 0.00000 0.00000 0.00000 0.00267
D9 -0.02199 0.00042 0.00000 0.00001 0.00001 -0.02198
D10 -3.09537 -0.00047 0.00000 0.00002 0.00002 -3.09535
D11 3.13737 0.00036 0.00000 -0.00001 -0.00001 3.13736
D12 0.06399 -0.00053 0.00000 -0.00000 -0.00000 0.06399
D13 0.01053 -0.00042 0.00000 -0.00001 -0.00001 0.01053
D14 -3.12965 -0.00037 0.00000 -0.00000 -0.00000 -3.12965
D15 3.08338 0.00048 0.00000 -0.00001 -0.00001 3.08337
D16 -0.05681 0.00054 0.00000 -0.00001 -0.00001 -0.05681
D17 2.07018 0.00117 0.00000 -0.00018 -0.00018 2.07000
D18 -1.55652 0.00266 0.00000 0.00000 0.00000 -1.55652
D19 -1.00310 0.00027 0.00000 -0.00017 -0.00017 -1.00327
D20 1.65338 0.00176 0.00000 0.00001 0.00001 1.65339
D21 0.00317 0.00017 0.00000 -0.00000 -0.00000 0.00317
D22 -3.14027 0.00011 0.00000 0.00000 0.00000 -3.14027
D23 -3.13984 0.00011 0.00000 -0.00001 -0.00001 -3.13985
D24 -0.00010 0.00006 0.00000 -0.00001 -0.00001 -0.00011
D25 -0.00537 0.00008 0.00000 0.00001 0.00001 -0.00536
D26 3.13947 -0.00003 0.00000 0.00001 0.00001 3.13948
D27 3.13809 0.00014 0.00000 0.00000 0.00000 3.13809
D28 -0.00026 0.00003 0.00000 0.00001 0.00001 -0.00025
D29 -2.94839 -0.00066 0.00000 0.00009 0.00009 -2.94831
D30 0.24040 -0.00066 0.00000 0.00024 0.00024 0.24063
D31 -0.30053 0.00066 0.00000 0.00027 0.00027 -0.30025
D32 2.88827 0.00067 0.00000 0.00042 0.00042 2.88869
D33 0.17500 -0.00043 0.00000 0.00150 0.00150 0.17649
D34 3.08369 0.00044 0.00000 -0.00043 -0.00043 3.08326
D35 -3.01345 -0.00044 0.00000 0.00135 0.00135 -3.01211
D36 -0.10476 0.00043 0.00000 -0.00058 -0.00058 -0.10534
D37 1.51160 0.00001 0.00000 0.00060 0.00060 1.51220
D38 -0.92303 -0.00002 0.00000 0.00057 0.00057 -0.92246
D39 1.57540 -0.00163 0.00000 0.00000 -0.00000 1.57540
D40 -1.63378 -0.00102 0.00000 -0.00017 -0.00017 -1.63395
D41 -1.79471 -0.00076 0.00000 -0.00188 -0.00188 -1.79659
D42 1.27929 -0.00014 0.00000 -0.00205 -0.00205 1.27725
D43 3.09135 0.00030 0.00000 -0.00012 -0.00012 3.09123
D44 -0.05945 0.00034 0.00000 -0.00008 -0.00008 -0.05953
D45 0.01086 -0.00026 0.00000 0.00003 0.00003 0.01089
D46 -3.13994 -0.00022 0.00000 0.00007 0.00007 -3.13987
D47 -3.08758 -0.00030 0.00000 0.00014 0.00014 -3.08744
D48 0.05108 -0.00033 0.00000 0.00017 0.00017 0.05125
D49 -0.00731 0.00025 0.00000 -0.00002 -0.00002 -0.00733
D50 3.13135 0.00022 0.00000 0.00001 0.00001 3.13137
D51 -0.00928 0.00014 0.00000 -0.00003 -0.00003 -0.00931
D52 3.13804 0.00005 0.00000 0.00004 0.00004 3.13808
D53 -3.14154 0.00010 0.00000 -0.00007 -0.00007 3.14157
D54 0.00578 0.00002 0.00000 0.00000 0.00000 0.00578
D55 0.00177 -0.00015 0.00000 0.00000 0.00000 0.00177
D56 -3.13713 -0.00012 0.00000 -0.00003 -0.00003 -3.13716
D57 0.00443 0.00000 0.00000 0.00002 0.00002 0.00444
D58 3.14086 0.00008 0.00000 -0.00005 -0.00005 3.14081
D59 2.94534 -0.00000 0.00000 -0.00054 -0.00054 2.94480
D60 -0.20993 -0.00001 0.00000 -0.00061 -0.00061 -0.21054
D61 3.13292 -0.00000 0.00000 -0.00004 -0.00004 3.13288
D62 -0.01433 -0.00000 0.00000 -0.00008 -0.00008 -0.01441
D63 0.00445 0.00000 0.00000 0.00003 0.00003 0.00448
D64 3.14039 0.00000 0.00000 -0.00001 -0.00001 3.14038
D65 -3.13690 0.00000 0.00000 0.00003 0.00003 -3.13687
D66 0.00336 -0.00000 0.00000 -0.00001 -0.00001 0.00336
D67 -0.00894 -0.00000 0.00000 -0.00005 -0.00005 -0.00899
D68 3.13132 -0.00000 0.00000 -0.00008 -0.00008 3.13124
D69 0.00141 -0.00000 0.00000 0.00001 0.00001 0.00142
D70 -3.12664 0.00000 0.00000 -0.00004 -0.00004 -3.12668
D71 -3.13436 -0.00000 0.00000 0.00005 0.00005 -3.13431
D72 0.02077 0.00000 0.00000 0.00000 0.00000 0.02077
D73 0.00769 0.00000 0.00000 0.00003 0.00003 0.00772
D74 -3.11974 -0.00000 0.00000 0.00002 0.00002 -3.11973
D75 -3.13243 0.00000 0.00000 0.00007 0.00007 -3.13237
D76 0.02332 0.00000 0.00000 0.00005 0.00005 0.02337
D77 -3.12884 0.00000 0.00000 -0.00021 -0.00021 -3.12905
D78 0.01135 0.00000 0.00000 -0.00024 -0.00024 0.01111
D79 -0.00282 0.00000 0.00000 -0.00003 -0.00003 -0.00285
D80 -3.12163 0.00000 0.00000 0.00009 0.00009 -3.12154
D81 3.12528 -0.00000 0.00000 0.00002 0.00002 3.12530
D82 0.00647 0.00000 0.00000 0.00014 0.00014 0.00661
D83 -0.00173 -0.00000 0.00000 0.00001 0.00001 -0.00172
D84 3.11731 -0.00000 0.00000 -0.00011 -0.00011 3.11720
D85 3.12612 0.00000 0.00000 0.00002 0.00002 3.12615
D86 -0.03802 0.00000 0.00000 -0.00010 -0.00010 -0.03812
D87 1.04963 0.00000 0.00000 0.00038 0.00038 1.05001
D88 3.12632 0.00000 0.00000 0.00038 0.00038 3.12670
D89 -1.08017 0.00000 0.00000 0.00038 0.00038 -1.07979
D90 -0.73568 0.00000 0.00000 0.00079 0.00079 -0.73489
D91 -2.85933 -0.00000 0.00000 0.00068 0.00068 -2.85865
D92 1.30527 -0.00000 0.00000 0.00073 0.00073 1.30600
D93 2.42905 0.00000 0.00000 0.00091 0.00091 2.42996
D94 0.30540 0.00000 0.00000 0.00080 0.00080 0.30620
D95 -1.81319 0.00000 0.00000 0.00085 0.00085 -1.81235
D96 -2.07594 0.00000 0.00000 -0.00013 -0.00013 -2.07607
D97 2.09873 0.00000 0.00000 -0.00020 -0.00020 2.09853
D98 0.07935 -0.00000 0.00000 -0.00023 -0.00023 0.07912
D99 -1.09109 0.00000 0.00000 0.00026 0.00026 -1.09083
D100 2.06363 0.00000 0.00000 0.00024 0.00024 2.06386
D101 0.97055 0.00000 0.00000 0.00020 0.00020 0.97075
D102 -2.15791 -0.00000 0.00000 0.00017 0.00017 -2.15774
D103 3.02941 0.00000 0.00000 0.00027 0.00027 3.02968
D104 -0.09906 -0.00000 0.00000 0.00024 0.00024 -0.09881
Item Value Threshold Converged?
Maximum Force 0.000023 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.002406 0.001800 NO
RMS Displacement 0.000620 0.001200 YES
Predicted change in Energy=-1.755295D-08
----------------------------
! Non-Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3959 -DE/DX = 0.0 !
! R2 R(1,6) 1.3971 -DE/DX = 0.0 !
! R3 R(1,7) 1.0859 -DE/DX = 0.0 !
! R4 R(2,3) 1.3978 -DE/DX = 0.0 !
! R5 R(2,8) 1.0846 -DE/DX = 0.0 !
! R6 R(3,4) 1.3984 -DE/DX = 0.0 !
! R7 R(3,12) 1.4343 -DE/DX = 0.0 !
! R8 R(4,5) 1.396 -DE/DX = 0.0 !
! R9 R(4,9) 1.086 -DE/DX = 0.0 !
! R10 R(5,6) 1.3969 -DE/DX = 0.0 !
! R11 R(5,10) 1.0858 -DE/DX = 0.0 !
! R12 R(6,11) 1.0858 -DE/DX = 0.0 !
! R13 R(12,13) 1.0123 -DE/DX = 0.0 !
! R14 R(12,14) 1.3773 -DE/DX = 0.0 !
! R15 R(14,15) 1.3738 -DE/DX = 0.0 !
! R16 R(14,25) 1.2379 -DE/DX = 0.0 !
! R17 R(15,16) 1.0112 -DE/DX = 0.0 !
! R18 R(15,17) 1.423 -DE/DX = 0.0 !
! R19 R(17,18) 1.4337 -DE/DX = 0.0 !
! R20 R(17,19) 1.3706 -DE/DX = 0.0 !
! R21 R(18,20) 1.3644 -DE/DX = 0.0 !
! R22 R(18,21) 1.0833 -DE/DX = 0.0 !
! R23 R(19,22) 1.7309 -DE/DX = 0.0 !
! R24 R(19,23) 1.0808 -DE/DX = 0.0 !
! R25 R(20,22) 1.7399 -DE/DX = 0.0 !
! R26 R(20,24) 1.0808 -DE/DX = 0.0 !
! R27 R(25,26) 1.8352 -DE/DX = 0.0 !
! R28 R(26,27) 0.982 -DE/DX = 0.0 !
! R29 R(27,28) 1.3621 -DE/DX = 0.0 !
! R30 R(28,29) 1.3955 -DE/DX = 0.0 !
! R31 R(28,30) 1.4114 -DE/DX = 0.0 !
! R32 R(29,31) 1.397 -DE/DX = 0.0 !
! R33 R(29,32) 1.0863 -DE/DX = 0.0 !
! R34 R(30,33) 1.3948 -DE/DX = 0.0 !
! R35 R(30,34) 1.3755 -DE/DX = 0.0 !
! R36 R(31,35) 1.3977 -DE/DX = 0.0 !
! R37 R(31,36) 1.0851 -DE/DX = 0.0 !
! R38 R(33,35) 1.4024 -DE/DX = 0.0 !
! R39 R(33,37) 1.0826 -DE/DX = 0.0 !
! R40 R(34,38) 1.4243 -DE/DX = 0.0 !
! R41 R(35,39) 1.5207 -DE/DX = 0.0 !
! R42 R(38,40) 1.0962 -DE/DX = 0.0 !
! R43 R(38,41) 1.0899 -DE/DX = 0.0 !
! R44 R(38,42) 1.0963 -DE/DX = 0.0 !
! R45 R(39,43) 1.1018 -DE/DX = 0.0 !
! R46 R(39,44) 1.4181 -DE/DX = 0.0 !
! R47 R(39,45) 1.5755 -DE/DX = 0.0 !
! R48 R(44,46) 0.9901 -DE/DX = 0.0 !
! R49 R(45,47) 1.2485 -DE/DX = 0.0 !
! R50 R(45,48) 1.2685 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.1964 -DE/DX = 0.0 !
! A2 A(2,1,7) 119.7015 -DE/DX = 0.0 !
! A3 A(6,1,7) 120.0986 -DE/DX = 0.0 !
! A4 A(1,2,3) 119.8045 -DE/DX = 0.0 !
! A5 A(1,2,8) 121.2692 -DE/DX = 0.0 !
! A6 A(3,2,8) 118.9183 -DE/DX = 0.0 !
! A7 A(2,3,4) 120.124 -DE/DX = 0.0001 !
! A8 A(2,3,12) 119.4892 -DE/DX = 0.0 !
! A9 A(4,3,12) 120.2705 -DE/DX = 0.0 !
! A10 A(3,4,5) 119.862 -DE/DX = 0.0 !
! A11 A(3,4,9) 119.5407 -DE/DX = 0.0 !
! A12 A(5,4,9) 120.5973 -DE/DX = 0.0 !
! A13 A(4,5,6) 120.1218 -DE/DX = 0.0 !
! A14 A(4,5,10) 119.7014 -DE/DX = 0.0 !
! A15 A(6,5,10) 120.1768 -DE/DX = 0.0 !
! A16 A(1,6,5) 119.8799 -DE/DX = 0.0 !
! A17 A(1,6,11) 120.0836 -DE/DX = 0.0 !
! A18 A(5,6,11) 120.0363 -DE/DX = 0.0 !
! A19 A(3,12,13) 115.6004 -DE/DX = -0.0002 !
! A20 A(3,12,14) 121.0224 -DE/DX = 0.0002 !
! A21 A(13,12,14) 117.4545 -DE/DX = 0.0006 !
! A22 A(12,14,15) 114.8985 -DE/DX = 0.0 !
! A23 A(12,14,25) 122.8498 -DE/DX = 0.0 !
! A24 A(15,14,25) 122.1939 -DE/DX = 0.0 !
! A25 A(14,15,16) 119.4144 -DE/DX = 0.0002 !
! A26 A(14,15,17) 121.8333 -DE/DX = 0.0001 !
! A27 A(16,15,17) 117.4332 -DE/DX = -0.0001 !
! A28 A(15,17,18) 123.3221 -DE/DX = 0.0 !
! A29 A(15,17,19) 123.6307 -DE/DX = 0.0 !
! A30 A(18,17,19) 112.9478 -DE/DX = 0.0 !
! A31 A(17,18,20) 112.5528 -DE/DX = 0.0 !
! A32 A(17,18,21) 123.1377 -DE/DX = 0.0 !
! A33 A(20,18,21) 124.3073 -DE/DX = 0.0 !
! A34 A(17,19,22) 111.2738 -DE/DX = 0.0 !
! A35 A(17,19,23) 127.8773 -DE/DX = 0.0 !
! A36 A(22,19,23) 120.8487 -DE/DX = 0.0 !
! A37 A(18,20,22) 111.4748 -DE/DX = 0.0 !
! A38 A(18,20,24) 128.6615 -DE/DX = 0.0 !
! A39 A(22,20,24) 119.8629 -DE/DX = 0.0 !
! A40 A(19,22,20) 91.7476 -DE/DX = 0.0 !
! A41 A(26,27,28) 112.4707 -DE/DX = 0.0 !
! A42 A(27,28,29) 118.902 -DE/DX = 0.0 !
! A43 A(27,28,30) 122.5661 -DE/DX = 0.0 !
! A44 A(29,28,30) 118.5273 -DE/DX = 0.0 !
! A45 A(28,29,31) 121.0015 -DE/DX = 0.0 !
! A46 A(28,29,32) 118.0553 -DE/DX = 0.0 !
! A47 A(31,29,32) 120.9424 -DE/DX = 0.0 !
! A48 A(28,30,33) 120.2899 -DE/DX = 0.0 !
! A49 A(28,30,34) 114.8532 -DE/DX = 0.0 !
! A50 A(33,30,34) 124.8569 -DE/DX = 0.0 !
! A51 A(29,31,35) 120.6108 -DE/DX = 0.0 !
! A52 A(29,31,36) 119.8325 -DE/DX = 0.0 !
! A53 A(35,31,36) 119.5523 -DE/DX = 0.0 !
! A54 A(30,33,35) 120.9263 -DE/DX = 0.0 !
! A55 A(30,33,37) 121.0613 -DE/DX = 0.0 !
! A56 A(35,33,37) 118.0076 -DE/DX = 0.0 !
! A57 A(30,34,38) 118.1095 -DE/DX = 0.0 !
! A58 A(31,35,33) 118.6424 -DE/DX = 0.0 !
! A59 A(31,35,39) 121.1634 -DE/DX = 0.0 !
! A60 A(33,35,39) 120.1812 -DE/DX = 0.0 !
! A61 A(34,38,40) 111.3957 -DE/DX = 0.0 !
! A62 A(34,38,41) 105.8209 -DE/DX = 0.0 !
! A63 A(34,38,42) 111.4321 -DE/DX = 0.0 !
! A64 A(40,38,41) 109.551 -DE/DX = 0.0 !
! A65 A(40,38,42) 109.0472 -DE/DX = 0.0 !
! A66 A(41,38,42) 109.5346 -DE/DX = 0.0 !
! A67 A(35,39,43) 108.4133 -DE/DX = 0.0 !
! A68 A(35,39,44) 112.3381 -DE/DX = 0.0 !
! A69 A(35,39,45) 111.6292 -DE/DX = 0.0 !
! A70 A(43,39,44) 109.9302 -DE/DX = 0.0 !
! A71 A(43,39,45) 106.4442 -DE/DX = 0.0 !
! A72 A(44,39,45) 107.9193 -DE/DX = 0.0 !
! A73 A(39,44,46) 99.3777 -DE/DX = 0.0 !
! A74 A(39,45,47) 118.0997 -DE/DX = 0.0 !
! A75 A(39,45,48) 113.3399 -DE/DX = 0.0 !
! A76 A(47,45,48) 128.5553 -DE/DX = 0.0 !
! A77 L(14,25,26,1,-1) 152.5016 -DE/DX = 0.0 !
! A78 L(25,26,27,11,-1) 176.7444 -DE/DX = 0.0 !
! A79 L(14,25,26,1,-2) 127.976 -DE/DX = 0.0 !
! A80 L(25,26,27,11,-2) 206.3319 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 1.1341 -DE/DX = -0.0002 !
! D2 D(6,1,2,8) -179.9072 -DE/DX = -0.0001 !
! D3 D(7,1,2,3) -179.5552 -DE/DX = -0.0001 !
! D4 D(7,1,2,8) -0.5965 -DE/DX = -0.0001 !
! D5 D(2,1,6,5) -0.353 -DE/DX = -0.0001 !
! D6 D(2,1,6,11) 179.461 -DE/DX = 0.0 !
! D7 D(7,1,6,5) -179.6609 -DE/DX = -0.0001 !
! D8 D(7,1,6,11) 0.1531 -DE/DX = 0.0 !
! D9 D(1,2,3,4) -1.2591 -DE/DX = 0.0004 !
! D10 D(1,2,3,12) -177.3506 -DE/DX = -0.0005 !
! D11 D(8,2,3,4) 179.7577 -DE/DX = 0.0004 !
! D12 D(8,2,3,12) 3.6661 -DE/DX = -0.0005 !
! D13 D(2,3,4,5) 0.6031 -DE/DX = -0.0004 !
! D14 D(2,3,4,9) -179.3159 -DE/DX = -0.0004 !
! D15 D(12,3,4,5) 176.6639 -DE/DX = 0.0005 !
! D16 D(12,3,4,9) -3.2551 -DE/DX = 0.0005 !
! D17 D(2,3,12,13) 118.6024 -DE/DX = 0.0012 !
! D18 D(2,3,12,14) -89.1823 -DE/DX = 0.0027 !
! D19 D(4,3,12,13) -57.4833 -DE/DX = 0.0003 !
! D20 D(4,3,12,14) 94.732 -DE/DX = 0.0018 !
! D21 D(3,4,5,6) 0.1817 -DE/DX = 0.0002 !
! D22 D(3,4,5,10) -179.9244 -DE/DX = 0.0001 !
! D23 D(9,4,5,6) -179.9002 -DE/DX = 0.0001 !
! D24 D(9,4,5,10) -0.0063 -DE/DX = 0.0001 !
! D25 D(4,5,6,1) -0.3071 -DE/DX = 0.0001 !
! D26 D(4,5,6,11) 179.8789 -DE/DX = 0.0 !
! D27 D(10,5,6,1) 179.7995 -DE/DX = 0.0001 !
! D28 D(10,5,6,11) -0.0145 -DE/DX = 0.0 !
! D29 D(3,12,14,15) -168.9257 -DE/DX = -0.0007 !
! D30 D(3,12,14,25) 13.7872 -DE/DX = -0.0007 !
! D31 D(13,12,14,15) -17.2032 -DE/DX = 0.0007 !
! D32 D(13,12,14,25) 165.5097 -DE/DX = 0.0007 !
! D33 D(12,14,15,16) 10.1121 -DE/DX = -0.0004 !
! D34 D(12,14,15,17) 176.6575 -DE/DX = 0.0004 !
! D35 D(25,14,15,16) -172.581 -DE/DX = -0.0004 !
! D36 D(25,14,15,17) -6.0356 -DE/DX = 0.0004 !
! D37 D(12,14,27,28) 86.6425 -DE/DX = 0.0 !
! D38 D(15,14,27,28) -52.8528 -DE/DX = 0.0 !
! D39 D(14,15,17,18) 90.2638 -DE/DX = -0.0016 !
! D40 D(14,15,17,19) -93.6186 -DE/DX = -0.001 !
! D41 D(16,15,17,18) -102.9368 -DE/DX = -0.0008 !
! D42 D(16,15,17,19) 73.1809 -DE/DX = -0.0001 !
! D43 D(15,17,18,20) 177.1143 -DE/DX = 0.0003 !
! D44 D(15,17,18,21) -3.411 -DE/DX = 0.0003 !
! D45 D(19,17,18,20) 0.6242 -DE/DX = -0.0003 !
! D46 D(19,17,18,21) -179.9011 -DE/DX = -0.0002 !
! D47 D(15,17,19,22) -176.8974 -DE/DX = -0.0003 !
! D48 D(15,17,19,23) 2.9365 -DE/DX = -0.0003 !
! D49 D(18,17,19,22) -0.4199 -DE/DX = 0.0003 !
! D50 D(18,17,19,23) 179.4141 -DE/DX = 0.0002 !
! D51 D(17,18,20,22) -0.5336 -DE/DX = 0.0001 !
! D52 D(17,18,20,24) 179.7989 -DE/DX = 0.0001 !
! D53 D(21,18,20,22) 179.9988 -DE/DX = 0.0001 !
! D54 D(21,18,20,24) 0.3313 -DE/DX = 0.0 !
! D55 D(17,19,22,20) 0.1015 -DE/DX = -0.0001 !
! D56 D(23,19,22,20) -179.7459 -DE/DX = -0.0001 !
! D57 D(18,20,22,19) 0.2546 -DE/DX = 0.0 !
! D58 D(24,20,22,19) 179.9552 -DE/DX = 0.0001 !
! D59 D(26,27,28,29) 168.7248 -DE/DX = 0.0 !
! D60 D(26,27,28,30) -12.0632 -DE/DX = 0.0 !
! D61 D(27,28,29,31) 179.5007 -DE/DX = 0.0 !
! D62 D(27,28,29,32) -0.8255 -DE/DX = 0.0 !
! D63 D(30,28,29,31) 0.2566 -DE/DX = 0.0 !
! D64 D(30,28,29,32) 179.9304 -DE/DX = 0.0 !
! D65 D(27,28,30,33) -179.7297 -DE/DX = 0.0 !
! D66 D(27,28,30,34) 0.1923 -DE/DX = 0.0 !
! D67 D(29,28,30,33) -0.5149 -DE/DX = 0.0 !
! D68 D(29,28,30,34) 179.4071 -DE/DX = 0.0 !
! D69 D(28,29,31,35) 0.0815 -DE/DX = 0.0 !
! D70 D(28,29,31,36) -179.1457 -DE/DX = 0.0 !
! D71 D(32,29,31,35) -179.5828 -DE/DX = 0.0 !
! D72 D(32,29,31,36) 1.19 -DE/DX = 0.0 !
! D73 D(28,30,33,35) 0.4422 -DE/DX = 0.0 !
! D74 D(28,30,33,37) -178.7473 -DE/DX = 0.0 !
! D75 D(34,30,33,35) -179.4715 -DE/DX = 0.0 !
! D76 D(34,30,33,37) 1.339 -DE/DX = 0.0 !
! D77 D(28,30,34,38) -179.2815 -DE/DX = 0.0 !
! D78 D(33,30,34,38) 0.6363 -DE/DX = 0.0 !
! D79 D(29,31,35,33) -0.1631 -DE/DX = 0.0 !
! D80 D(29,31,35,39) -178.8508 -DE/DX = 0.0 !
! D81 D(36,31,35,33) 179.0663 -DE/DX = 0.0 !
! D82 D(36,31,35,39) 0.3786 -DE/DX = 0.0 !
! D83 D(30,33,35,31) -0.0987 -DE/DX = 0.0 !
! D84 D(30,33,35,39) 178.6023 -DE/DX = 0.0 !
! D85 D(37,33,35,31) 179.1149 -DE/DX = 0.0 !
! D86 D(37,33,35,39) -2.184 -DE/DX = 0.0 !
! D87 D(30,34,38,40) 60.1612 -DE/DX = 0.0 !
! D88 D(30,34,38,41) 179.1469 -DE/DX = 0.0 !
! D89 D(30,34,38,42) -61.8673 -DE/DX = 0.0 !
! D90 D(31,35,39,43) -42.1058 -DE/DX = 0.0 !
! D91 D(31,35,39,44) -163.7884 -DE/DX = 0.0 !
! D92 D(31,35,39,45) 74.828 -DE/DX = 0.0 !
! D93 D(33,35,39,43) 139.2264 -DE/DX = 0.0 !
! D94 D(33,35,39,44) 17.5439 -DE/DX = 0.0 !
! D95 D(33,35,39,45) -103.8397 -DE/DX = 0.0 !
! D96 D(35,39,44,46) -118.9499 -DE/DX = 0.0 !
! D97 D(43,39,44,46) 120.2368 -DE/DX = 0.0 !
! D98 D(45,39,44,46) 4.5331 -DE/DX = 0.0 !
! D99 D(35,39,45,47) -62.4999 -DE/DX = 0.0 !
! D100 D(35,39,45,48) 118.2506 -DE/DX = 0.0 !
! D101 D(43,39,45,47) 55.6201 -DE/DX = 0.0 !
! D102 D(43,39,45,48) -123.6294 -DE/DX = 0.0 !
! D103 D(44,39,45,47) 173.5878 -DE/DX = 0.0 !
! D104 D(44,39,45,48) -5.6616 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Thu Oct 20 17:20:35 2022, MaxMem= 27487764480 cpu:
7.9 elap: 1.2
(Enter /afs/ics.muni.cz/software/g16-B.01/avx2/g16/l9999.exe)

----------------------------------------------------------------------

Electric dipole moment (input orientation):

(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.131420D+02 0.334036D+02 0.111422D+03
x -0.192029D+01 -0.488089D+01 -0.162809D+02
y -0.110590D+02 -0.281092D+02 -0.937623D+02
z 0.683537D+01 0.173738D+02 0.579527D+02

Dipole polarizability, Alpha (input orientation).

(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.325139D+03 0.481807D+02 0.536083D+02
aniso 0.986709D+02 0.146215D+02 0.162686D+02
xx 0.319979D+03 0.474160D+02 0.527574D+02
yx 0.203662D+02 0.301795D+01 0.335792D+01
yy 0.324111D+03 0.480283D+02 0.534387D+02
zx 0.128071D+02 0.189782D+01 0.211161D+01
zy -0.513178D+02 -0.760451D+01 -0.846116D+01
zz 0.331329D+03 0.490979D+02 0.546287D+02

----------------------------------------------------------------------

Dipole orientation:
6 7.89678405 0.01749689 -4.01103039
6 5.49560615 -0.82864595 -3.32072510
6 4.69628223 -0.60731412 -0.81294841
6 6.31501411 0.41281842 1.00988742
6 8.72453442 1.23269340 0.31570702
6 9.51645528 1.04205595 -2.19532422
1 8.50930806 -0.14344509 -5.96286616
1 4.21274337 -1.63205787 -4.70264549
1 5.68327117 0.55700534 2.95707271
1 9.97818718 2.02182942 1.73550159
1 11.38972071 1.68398366 -2.73306195
7 2.26967205 -1.57850482 -0.09538978
1 2.29119882 -2.96719834 1.21999521
6 0.13541709 -0.09590501 -0.24034902
7 -1.96650759 -1.09006533 0.91400265
1 -1.78670189 -2.63935489 2.01805865
6 -4.28590550 0.26424076 1.04694019
6 -6.22120931 0.09054867 -0.84109872
6 -4.96444886 1.75321723 3.05456718
6 -8.31526969 1.46968394 -0.24050922
1 -6.01551001 -1.00709786 -2.55676685
16 -7.96934704 2.98303650 2.65790529
1 -3.86996597 2.18073209 4.72505947
1 -10.04497024 1.69172428 -1.30358323
8 0.07642933 1.93287521 -1.40340698
1 0.48011078 2.11347061 -4.84322212
8 0.78714326 3.01851428 -6.43381115
6 -0.11960957 1.74714129 -8.48002778
6 -0.22834770 2.98656574 -10.80523859
6 -0.92818508 -0.79119230 -8.35061491
6 -1.12524643 1.75571675 -12.96149011
1 0.39552939 4.94058670 -10.88788015
6 -1.83195406 -2.01007840 -10.50580015
8 -0.73756849 -1.87987950 -5.99806253
6 -1.93994242 -0.75376955 -12.83679186
1 -1.16961324 2.74534826 -14.75680359
1 -2.49360494 -3.94430368 -10.42533025
6 -1.49024536 -4.44948404 -5.72510726
6 -2.87500578 -2.13181926 -15.17889465
1 -0.36672535 -5.69881584 -6.93676334
1 -1.15835640 -4.92490248 -3.74877891
1 -3.49772279 -4.70169274 -6.17059737
1 -4.08388699 -0.83258720 -16.26766383
8 -4.23907221 -4.35786727 -14.57415016
6 -0.62635514 -2.89480923 -16.97451261
1 -3.15033041 -5.62206689 -15.42106967
8 0.67735459 -1.16927136 -17.91744315
8 -0.41778261 -5.26305065 -17.28176541

Electric dipole moment (dipole orientation):

(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.131420D+02 0.334036D+02 0.111422D+03
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z 0.131420D+02 0.334036D+02 0.111422D+03

Dipole polarizability, Alpha (dipole orientation).

(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.325139D+03 0.481807D+02 0.536083D+02
aniso 0.986709D+02 0.146215D+02 0.162686D+02
xx 0.321903D+03 0.477011D+02 0.530746D+02
yx 0.220385D+02 0.326577D+01 0.363366D+01
yy 0.279557D+03 0.414261D+02 0.460927D+02
zx -0.749698D+00 -0.111094D+00 -0.123608D+00
zy 0.228755D+02 0.338979D+01 0.377165D+01
zz 0.373959D+03 0.554149D+02 0.616574D+02

----------------------------------------------------------------------
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,-0.00001597,0.00000025,0.00000160,0.00000311,0.00000235,0.00000409,0.
00000960,0.00000375,0.00000089,0.00000414,0.00000416\\\@

NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE.

Job cpu time: 0 days 3 hours 28 minutes 34.2 seconds.
Elapsed time: 0 days 0 hours 27 minutes 13.0 seconds.
File lengths (MBytes): RWF= 1687 Int= 0 D2E= 0 Chk= 40 Scr=
1
Normal termination of Gaussian 16 at Thu Oct 20 17:20:36 2022.

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