Annexe: détail calcul Gaussian
Entering Gaussian System, Link 0=/home/tjiang/softs/gaussian/g16-avx/g16/g16
Initial command:
/home/tjiang/softs/gaussian/g16-avx/g16/l1.exe "/dev/shm/edumont/4759125/Gau-5785.inp" -scrdir="/dev/shm/edumont/4759125/"
Entering Link 1 = /home/tjiang/softs/gaussian/g16-avx/g16/l1.exe PID= 5787.
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.
The everlasting welcome message by Gaussian.
******************************************
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
18-Sep-2019
******************************************
%Nproc=8
Will use up to 8 processors via shared memory.
%mem=16000Mb
---------------
#p b3lyp 6-31G*
---------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Sep 18 20:21:29 2019, MaxMem= 2097152000 cpu: 0.2 elap: 0.0
(Enter /home/tjiang/softs/gaussian/g16-avx/g16/l101.exe)
-----
title
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 1.
H 1 1. 2 120.
The initial geometry we gave, with the options that have been specified to Gaussian.
ITRead= 0 0 0
MicOpt= -1 -1 -1
NAtoms= 3 NQM= 3 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
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Sep 18 20:21:29 2019, MaxMem= 2097152000 cpu: 1.3 elap: 0.2
Link 101 : The number of atoms (NAtoms), the atomic masses, the nuclear spin, the atomic number and so on... It is the end of Link 101.
(Enter /home/tjiang/softs/gaussian/g16-avx/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.000000
3 1 0 0.866025 0.000000 -0.500000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 1.000000 0.000000
3 H 1.000000 1.732051 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 0.100000
2 1 0 -0.000000 0.866025 -0.400000
3 1 0 -0.000000 -0.866025 -0.400000
---------------------------------------------------------------------
Rotational constants (GHZ): 1129.2951308 334.3034030 257.9445090
Leave Link 202 at Wed Sep 18 20:21:29 2019, MaxMem= 2097152000 cpu: 0.1 elap: 0.0
Link 202: Gaussian converts the geometry that was given as internal coordinates as cartesian coordinates (Input orientation), provide a (symmetric) matrix. It is the end of Link202.
(Enter /home/tjiang/softs/gaussian/g16-avx/g16/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 10 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 3 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 3 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 36 primitive gaussians, 19 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.7723559799 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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.
Leave Link 301 at Wed Sep 18 20:21:29 2019, MaxMem= 2097152000 cpu: 0.4 elap: 0.1
Link 301: More things going on here ! First Gaussian takes into account the basis set: here 6-31G(d) is assigned, and corresponds 19 basis functions and 36 primitive gaussians. The total amount of electrons is 10... (of course !), so one lies far from the usual picture in orbital chemistry and Huckel Approach of one electron per orbital.
Then Gaussian evaluated the nuclear repulsion energy contribution of the energy. ENN=8.7723559799 Hartrees.
Then Gaussian calls the parameters for B3LYP. DFT=T stands for DFT=true. There is 20% of exact-exchange, this amount could be changed on simple demand... yet it would no longer be B3LYP.
(Enter /home/tjiang/softs/gaussian/g16-avx/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= 19 RedAO= T EigKep= 2.42D-02 NBF= 10 1 3 5
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5
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= 19 19 19 19 19 MxSgAt= 3 MxSgA2= 3.
Leave Link 302 at Wed Sep 18 20:21:30 2019, MaxMem= 2097152000 cpu: 4.8 elap: 0.7
(Enter /home/tjiang/softs/gaussian/g16-avx/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Sep 18 20:21:31 2019, MaxMem= 2097152000 cpu: 0.2 elap: 0.0
(Enter /home/tjiang/softs/gaussian/g16-avx/g16/l401.exe)
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= -76.4398879003840
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Sep 18 20:21:31 2019, MaxMem= 2097152000 cpu: 1.8 elap: 0.2
Link 401: Set up the initial guess. Here 5 occupied MOs, with the symmetry. There is 14 virtual (=vacant,unoccupied) MOs, the number here depends on the number of basis functions, aka the choice of the base. If the guess geometry does not respect strictly the symmetry, the calculation goes on with no symmetry, in the C1 group and is significantly longer.
(Enter /home/tjiang/softs/gaussian/g16-avx/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=6923136.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 2097152000 LenX= 2097144034 LenY= 2097143152
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -76.3215459235739
DIIS: error= 7.71D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.3215459235739 IErMin= 1 ErrMin= 7.71D-02
ErrMax= 7.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01
IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.190 Goal= None Shift= 0.000
GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.05D-02 MaxDP=2.21D-01 OVMax= 2.07D-01
This is the Link 502... Now comes the SCF in action ! An error arising from the link usually denotes a serious problem.
Cycle 2 Pass 0 IDiag 1:
E= -76.3469124593924 Delta-E= -0.025366535819 Rises=F Damp=T
DIIS: error= 2.10D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.3469124593924 IErMin= 2 ErrMin= 2.10D-02
ErrMax= 2.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.04D-01
IDIUse=3 WtCom= 7.90D-01 WtEn= 2.10D-01
Coeff-Com: 0.195D+00 0.805D+00
Coeff-En: 0.317D+00 0.683D+00
Coeff: 0.221D+00 0.779D+00
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=4.03D-03 MaxDP=4.10D-02 DE=-2.54D-02 OVMax= 1.24D-01
Cycle 3 Pass 0 IDiag 1:
E= -76.3996898575648 Delta-E= -0.052777398172 Rises=F Damp=F
DIIS: error= 3.65D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.3996898575648 IErMin= 3 ErrMin= 3.65D-03
ErrMax= 3.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 7.51D-03
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.65D-02
Coeff-Com: 0.476D-01 0.154D-01 0.937D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.458D-01 0.148D-01 0.939D+00
Gap= 0.333 Goal= None Shift= 0.000
RMSDP=5.46D-04 MaxDP=4.39D-03 DE=-5.28D-02 OVMax= 3.56D-03
Cycle 4 Pass 0 IDiag 1:
E= -76.3998688017999 Delta-E= -0.000178944235 Rises=F Damp=F
DIIS: error= 4.01D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.3998688017999 IErMin= 4 ErrMin= 4.01D-04
ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 2.62D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03
Coeff-Com: 0.579D-02-0.163D-01 0.179D+00 0.831D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.577D-02-0.163D-01 0.179D+00 0.832D+00
Gap= 0.333 Goal= None Shift= 0.000
RMSDP=4.23D-05 MaxDP=1.96D-04 DE=-1.79D-04 OVMax= 2.79D-04
Cycle 5 Pass 0 IDiag 1:
E= -76.3998706987618 Delta-E= -0.000001896962 Rises=F Damp=F
DIIS: error= 5.47D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.3998706987618 IErMin= 5 ErrMin= 5.47D-05
ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 2.68D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.459D-03-0.242D-03-0.202D-02-0.148D-01 0.102D+01
Coeff: 0.459D-03-0.242D-03-0.202D-02-0.148D-01 0.102D+01
Gap= 0.333 Goal= None Shift= 0.000
RMSDP=8.37D-06 MaxDP=7.17D-05 DE=-1.90D-06 OVMax= 5.35D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -76.3998698339805 Delta-E= 0.000000864781 Rises=F Damp=F
DIIS: error= 6.63D-07 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.3998698339805 IErMin= 1 ErrMin= 6.63D-07
ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 3.86D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.333 Goal= None Shift= 0.000
RMSDP=8.37D-06 MaxDP=7.17D-05 DE= 8.65D-07 OVMax= 1.58D-06
Cycle 7 Pass 1 IDiag 1:
E= -76.3998698339814 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.65D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.3998698339814 IErMin= 2 ErrMin= 5.65D-07
ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-12 BMatP= 3.86D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.537D+00 0.463D+00
Coeff: 0.537D+00 0.463D+00
Gap= 0.333 Goal= None Shift= 0.000
RMSDP=8.37D-08 MaxDP=5.67D-07 DE=-9.09D-13 OVMax= 5.83D-07
Cycle 8 Pass 1 IDiag 1:
E= -76.3998698339847 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 8.86D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.3998698339847 IErMin= 3 ErrMin= 8.86D-08
ErrMax= 8.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-14 BMatP= 3.86D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.415D-01 0.999D-01 0.942D+00
Coeff: -0.415D-01 0.999D-01 0.942D+00
Gap= 0.333 Goal= None Shift= 0.000
RMSDP=1.17D-08 MaxDP=8.95D-08 DE=-3.27D-12 OVMax= 1.06D-07
Cycle 9 Pass 1 IDiag 1:
E= -76.3998698339848 Delta-E= -0.000000000000 Rises=F Damp=F
DIIS: error= 2.96D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.3998698339848 IErMin= 4 ErrMin= 2.96D-09
ErrMax= 2.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-16 BMatP= 9.14D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.626D-02 0.149D-01 0.142D+00 0.850D+00
Coeff: -0.626D-02 0.149D-01 0.142D+00 0.850D+00
Gap= 0.333 Goal= None Shift= 0.000
RMSDP=3.93D-10 MaxDP=2.24D-09 DE=-8.53D-14 OVMax= 3.05D-09
SCF Done: E(RB3LYP) = -76.3998698340 A.U. after 9 cycles
NFock= 9 Conv=0.39D-09 -V/T= 2.0095
KE= 7.568273120698D+01 PE=-1.981119807261D+02 EE= 3.725702370529D+01
Leave Link 502 at Wed Sep 18 20:21:32 2019, MaxMem= 2097152000 cpu: 1.9 elap: 0.3
Gaussian has landed within 9 SCF cycles. The change of energy (DIIS: error) is lower than 1E-8 Hartree, the default threshold.
The final energy to be taken into account is given by the line "SCF Done:" that is unique for this information.
The kinetic energy KE, potential energy PE and electronic repulsion are given.
(Enter /home/tjiang/softs/gaussian/g16-avx/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.13327 -0.97195 -0.52843 -0.33701 -0.28266
Alpha virt. eigenvalues -- 0.05081 0.14251 0.76262 0.82441 0.89569
Alpha virt. eigenvalues -- 0.89689 1.08705 1.13923 1.74297 1.78179
Alpha virt. eigenvalues -- 1.80322 2.29503 2.48291 3.55941
Condensed to atoms (all electrons):
1 2 3
1 O 8.321898 0.238669 0.238669
2 H 0.238669 0.376707 -0.014994
3 H 0.238669 -0.014994 0.376707
Mulliken charges:
1
1 O -0.799237
2 H 0.399618
3 H 0.399618
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Electronic spatial extent (au): = 19.5433
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0000 Y= 0.0000 Z= -1.8286 Tot= 1.8286
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.2626 YY= -3.4833 ZZ= -6.4144
XY= 0.0000 XZ= 0.0000 YZ= -0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5425 YY= 2.2368 ZZ= -0.6943
XY= 0.0000 XZ= 0.0000 YZ= -0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9041 XYY= -0.0000
XXY= 0.0000 XXZ= -0.2593 XZZ= 0.0000 YZZ= -0.0000
YYZ= -1.3026 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.2847 YYYY= -5.7127 ZZZZ= -6.1408 XXXY= -0.0000
XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -2.2610 XXZZ= -1.9290 YYZZ= -1.8685
XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000
N-N= 8.772355979894D+00 E-N=-1.981119807342D+02 KE= 7.568273120698D+01
Symmetry A1 KE= 6.767156237450D+01
Symmetry A2 KE= 8.218370532570D-35
Symmetry B1 KE= 4.585332378667D+00
Symmetry B2 KE= 3.425836453803D+00
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Sep 18 20:21:32 2019, MaxMem= 2097152000 cpu: 1.0 elap: 0.1
(Enter /home/tjiang/softs/gaussian/g16-avx/g16/l9999.exe)
1\1\GINC-C82GPGPU32\SP\RB3LYP\6-31G(d)\H2O1\EDUMONT\18-Sep-2019\0\\#p
b3lyp 6-31G*\\title\\0,1\O\H,1,1.\H,1,1.,2,120.\\Version=ES64L-G16RevB
.01\State=1-A1\HF=-76.3998698\RMSD=3.928e-10\Dipole=0.6230275,0.,0.359
7051\Quadrupole=0.0285905,-1.1467954,1.118205,0.,-0.9436338,0.\PG=C02V
[C2(O1),SGV(H2)]\\@
BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES.
Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds.
Elapsed time: 0 days 0 hours 0 minutes 1.6 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 16 at Wed Sep 18 20:21:32 2019.
Gaussian ends up with a summary that was has been accomplished ! There is a randomized
citation to cheer you up after such a careful examination.
Last update: Sept. 2018
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