Entering Link 1 = C:\G16W\[Link] PID= 11516.

Copyright (c) 1988-2019, 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 C.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, 2019.

******************************************
Gaussian 16: EM64W-G16RevC.01 30-May-2019
05-Mar-2020
******************************************
%chk=O:\water_SP.chk
------------------------------------------
# hf/3-21g pop=(mk,full) geom=connectivity
Single point pour calculer des charges partielles tirées du potentiel électrostatique avec
------------------------------------------ la méthode de Merz et Kollman et pour afficher les orbitales moléculaires dans le .log.
1/38=1,57=2,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=5,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,15=8,20=1,28=1/1,2;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O 0. 0. 0.12713
H 0. 0.75802 -0.50852
H 0. -0.75802 -0.50852

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.127131
2 1 0 0.000000 0.758016 -0.508524
3 1 0 0.000000 -0.758016 -0.508524
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.989265 0.000000
3 H 0.989265 1.516032 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
 Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.127131
2 1 0 0.000000 0.758016 -0.508524
3 1 0 0.000000 -0.758016 -0.508524
---------------------------------------------------------------------
Rotational constants (GHZ): 698.7221796 436.3603842 268.6101333
Standard basis: 3-21G (6D, 7F)
There are 7 symmetry adapted cartesian basis functions of A1 symmetry.
There are 0 symmetry adapted cartesian basis functions of A2 symmetry.
There are 2 symmetry adapted cartesian basis functions of B1 symmetry.
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 2 symmetry adapted basis functions of B1 symmetry.
There are 4 symmetry adapted basis functions of B2 symmetry.
13 basis functions, 21 primitive gaussians, 13 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.9077659872 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 13 RedAO= T EigKep= 1.13D-01 NBF= 7 0 2 4
NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 2 4
ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 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.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Keep R1 ints in memory in symmetry-blocked form, NReq=807533.
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.
SCF Done: E(RHF) = -75.5836986426 A.U. after 10 cycles
NFock= 10 Conv=0.42D-09 -V/T= 2.0030

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

Population analysis using the SCF Density.

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

Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.43898 -1.31918 -0.66156 -0.54231 -0.48110
Alpha virt. eigenvalues -- 0.25304 0.34820 1.15706 1.29197 1.77926
Alpha virt. eigenvalues -- 1.88595 2.00652 3.10097
Molecular Orbital Coefficients:
1 2 3 4 5 HOMO
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.43898 -1.31918 -0.66156 -0.54231 -0.48110 Énergie de l’OM en Hartree
1 1 O 1S 0.98324 -0.22965 0.00000 -0.09000 0.00000
2 2S 0.09554 0.21807 0.00000 0.08475 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.52322
4 2PY 0.00000 0.00000 0.39566 0.00000 0.00000
5 2PZ -0.00360 -0.07997 0.00000 0.43373 0.00000 Coéfficients les plus importants :
6 3S -0.03707 0.71289 0.00000 0.41054 0.00000 c’est une orbitale non-liante (paire libre de O).
7 3PX 0.00000 0.00000 0.00000 0.00000 0.63030
8 3PY 0.00000 0.00000 0.37918 0.00000 0.00000
9 3PZ 0.00691 -0.09477 0.00000 0.49621 0.00000
10 2 H 1S 0.00276 0.11060 0.22601 -0.13615 0.00000
11 2S 0.00644 0.02225 0.19834 -0.11797 0.00000
12 3 H 1S 0.00276 0.11060 -0.22601 -0.13615 0.00000
13 2S 0.00644 0.02225 -0.19834 -0.11797 0.00000
6 7 8 9 10
LUMO (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Énergie de l’OM en Hartree
Eigenvalues -- 0.25304 0.34820 1.15706 1.29197 1.77926
1 1 O 1S -0.10565 0.00000 0.00000 0.06284 0.00000
2 2S 0.03507 0.00000 0.00000 -0.10825 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 1.02829
4 2PY 0.00000 -0.31162 -0.17385 0.00000 0.00000
5 2PZ -0.22542 0.00000 0.00000 0.30723 0.00000
6 3S 0.98881 0.00000 0.00000 -0.02779 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 -0.96637
8 3PY 0.00000 -0.76154 -0.34850 0.00000 0.00000
9 3PZ -0.49208 0.00000 0.00000 0.24017 0.00000
10 2 H 1S -0.04917 0.05231 0.94667 0.96367 0.00000
11 2S -0.83835 1.13141 -0.75524 -0.51606 0.00000
12 3 H 1S -0.04917 -0.05231 -0.94667 0.96367 0.00000
13 2S -0.83835 -1.13141 0.75524 -0.51606 0.00000
Coéfficients les plus importants :
développée surtout sur les H.
 11 12 13
(A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.88595 2.00652 3.10097
1 1 O 1S 0.04879 0.00000 0.08565
2 2S -0.16910 0.00000 -1.62858
3 2PX 0.00000 0.00000 0.00000
4 2PY 0.00000 -1.06412 0.00000
5 2PZ -1.00088 0.00000 0.18257
6 3S -0.12507 0.00000 1.93653
7 3PX 0.00000 0.00000 0.00000
8 3PY 0.00000 1.35532 0.00000
9 3PZ 1.16244 0.00000 -0.52370
10 2 H 1S 0.29823 -0.13943 -0.30167
11 2S 0.06552 -0.46430 -0.33024
12 3 H 1S 0.29823 0.13943 -0.30167
13 2S 0.06552 0.46430 -0.33024
Density Matrix:
1 2 3 4 5
1 1 O 1S 2.05520
2 2S 0.07247 0.12773
3 2PX 0.00000 0.00000 0.54752
4 2PY 0.00000 0.00000 0.00000 0.31310
5 2PZ -0.04841 0.03795 0.00000 0.00000 0.38906
6 3S -0.47423 0.37342 0.00000 0.00000 0.24237
7 3PX 0.00000 0.00000 0.65957 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.30006 0.00000
9 3PZ -0.03220 0.04409 0.00000 0.00000 0.44555
10 2 H 1S -0.02086 0.02569 0.00000 0.17885 -0.13581
11 2S 0.02368 -0.00906 0.00000 0.15695 -0.10594
12 3 H 1S -0.02086 0.02569 0.00000 -0.17885 -0.13581
13 2S 0.02368 -0.00906 0.00000 -0.15695 -0.10594
6 7 8 9 10
6 3S 1.35626
7 3PX 0.00000 0.79454
8 3PY 0.00000 0.00000 0.28756
9 3PZ 0.27179 0.00000 0.00000 0.51050
10 2 H 1S 0.04569 0.00000 0.17140 -0.15604 0.16371
11 2S -0.06562 0.00000 0.15041 -0.12120 0.12673
12 3 H 1S 0.04569 0.00000 -0.17140 -0.15604 -0.04061
13 2S -0.06562 0.00000 -0.15041 -0.12120 -0.05257
11 12 13
11 2S 0.10759
12 3 H 1S -0.05257 0.16371
13 2S -0.04977 0.12673 0.10759
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.05520
2 2S 0.01516 0.12773
3 2PX 0.00000 0.00000 0.54752
4 2PY 0.00000 0.00000 0.00000 0.31310
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38906
6 3S -0.08683 0.27634 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.32897 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.14966 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22222
10 2 H 1S -0.00040 0.00369 0.00000 0.02560 0.01631
11 2S 0.00138 -0.00264 0.00000 0.01416 0.00802
12 3 H 1S -0.00040 0.00369 0.00000 0.02560 0.01631
13 2S 0.00138 -0.00264 0.00000 0.01416 0.00802
6 7 8 9 10
6 3S 1.35626
7 3PX 0.00000 0.79454
8 3PY 0.00000 0.00000 0.28756
9 3PZ 0.00000 0.00000 0.00000 0.51050
10 2 H 1S 0.01573 0.00000 0.07228 0.05518 0.16371
11 2S -0.03890 0.00000 0.05137 0.03471 0.08186
12 3 H 1S 0.01573 0.00000 0.07228 0.05518 -0.00115
13 2S -0.03890 0.00000 0.05137 0.03471 -0.00982
11 12 13
11 2S 0.10759
12 3 H 1S -0.00982 0.16371
13 2S -0.02347 0.08186 0.10759
Gross orbital populations:
1
1 1 O 1S 1.98550
2 2S 0.42131
3 2PX 0.87649
4 2PY 0.54229
5 2PZ 0.65993
6 3S 1.49944
7 3PX 1.12351
8 3PY 0.68452
9 3PZ 0.91251
10 2 H 1S 0.42300
11 2S 0.22425
12 3 H 1S 0.42300
13 2S 0.22425
Condensed to atoms (all electrons):
1 2 3
1 O 8.192514 0.256494 0.256494
2 H 0.256494 0.435011 -0.044255
3 H 0.256494 -0.044255 0.435011
Mulliken charges:
1
1 O -0.705501
2 H 0.352751
3 H 0.352751
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Electronic spatial extent (au): <R**2>= 18.9914
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.5026 Tot= 2.5026
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.8902 YY= -4.3056 ZZ= -5.7234
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.2505 YY= 1.3341 ZZ= -0.0837
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
 XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2842 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2975 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.2112 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.2600 YYYY= -5.8513 ZZZZ= -5.6143 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.9053 XXZZ= -1.7087 YYZZ= -1.5331
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.907765987175D+00 E-N=-1.974521046365D+02 KE= 7.535542222538D+01
Symmetry A1 KE= 6.738965902768D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 4.676278460590D+00
Symmetry B2 KE= 3.289484737106D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.438978 28.928110
2 (A1)--O -1.319180 2.600409
3 (B2)--O -0.661563 1.644742
4 (A1)--O -0.542306 2.166310
5 (B1)--O -0.481096 2.338139
6 (A1)--V 0.253043 1.268995
7 (B2)--V 0.348204 1.295438
8 (B2)--V 1.157062 2.376437
9 (A1)--V 1.291968 3.021395
10 (B1)--V 1.779260 5.018085
11 (A1)--V 1.885955 4.996809
12 (B2)--V 2.006519 5.257767
13 (A1)--V 3.100968 6.398179
Total kinetic energy from orbitals= 7.535542222538D+01
Merz-Kollman atomic radii used.

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

Electrostatic Properties Using The SCF Density. Partie dédiée aux charges partielles MK.
**********************************************************************

Atomic Center 1 is at 0.000000 0.000000 0.127131

Atomic Center 2 is at 0.000000 0.758016 -0.508524
Atomic Center 3 is at 0.000000 -0.758016 -0.508524
289 points will be used for fitting atomic charges
Fitting point charges to electrostatic potential
Charges from ESP fit, RMS= 0.00117 RRMS= 0.04563:
ESP charges:
1
1 O -0.826134
2 H 0.413067 Charges en u. a.
3 H 0.413067
Sum of ESP charges = 0.00000
ESP charges with hydrogens summed into heavy atoms:
1
1 O 0.000000 Dipole calculé avec les charges MK.
Charge= 0.00000 Dipole= 0.0000 0.0000 -2.5223 Tot= 2.5223
-----------------------------------------------------------------

Electrostatic Properties (Atomic Units)

-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -22.207390
2 Atom -0.988725
3 Atom -0.988725
-----------------------------------------------------------------
Unable to Open any file for archive entry.
1|1|UNPC-FST-ATA-INF-W10|SP|RHF|3-21G|H2O1|INGROSSO5|05-Mar-2020|0||#
hf/3-21g pop=(mk,full) geom=connectivity||Title Card Required||0,1|O,0
,0.,0.,0.127131|H,0,0.,0.758016,-0.508524|H,0,0.,-0.758016,-0.508524||
Version=EM64W-G16RevC.01|State=1-A1|HF=-75.5836986|RMSD=4.194e-010|Dip
ole=0.,0.,-0.9846047|Quadrupole=-0.9296941,0.9918909,-0.0621968,0.,0.,
0.|PG=C02V [C2(O1),SGV(H2)]||@
The archive entry for this job was punched.

AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY,

THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN,
THEY DO NOT REFER TO REALITY.

-- ALBERT EINSTEIN
Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds.
Elapsed time: 0 days 0 hours 0 minutes 0.8 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 16 at Thu Mar 05 [Link] 2020.