[CP2K-user] [CP2K:21777] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)
Naina Sethi
sethinaina336 at gmail.com
Mon Aug 25 09:35:15 UTC 2025
I am using CP2K version 2024.3 and attempted to reproduce one of the sample
calculations on the benzene molecule (
https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red). However, I am
unable to obtain force constants similar to those that i get from gaussian.
While the vibrational frequencies, IR intensities, and reduced masses agree
perfectly with Gaussian results, the force constants differ
significantly(specifically for lower frequency regime). This discrepancy is
concerning because the magnitude of the force constants is critical for my
work. Could you please advise whether this might be related to changes in
the code since the example was prepared, or if I might be missing something
in my setup?
I am attaching the Input and output files from CP2K and gaussian
calculation. Kindly suggest.
Thank you very much for your time and guidance.
Best regards,
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Entering Gaussian System, Link 0=g16
Initial command:
/home/netweb/gaussian/g16/l1.exe "/scratch/gaussian/Gau-2124134.inp" -scrdir="/scratch/gaussian/"
Entering Link 1 = /home/netweb/gaussian/g16/l1.exe PID= 2124135.
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: EM64L-G16RevC.01 3-Jul-2019
25-Aug-2025
******************************************
%mem=13000mb
%NProcShared=8
Will use up to 8 processors via shared memory.
%NProcLinda=1
Will use up to 1 processors via Linda.
%chk=/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk
-------------------------------
#PBEPBE/def2tzvp opt freq=numer
-------------------------------
1/18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=44,7=101,11=2,25=1,30=1,71=1,74=1009/1,2,3;
4//1;
5/5=2,38=5/2;
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=44,7=101,11=2,25=1,30=1,71=1,74=1009/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
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 Mon Aug 25 12:07:51 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 9.5788 9.4378 8.4024
C 8.3902 9.4148 9.135
C 10.8078 9.4044 9.0646
H 7.4342 9.4408 8.6198
H 11.7324 9.4224 8.4946
C 8.4306 9.3584 10.5296
C 10.848 9.348 10.4592
H 7.506 9.3404 11.0994
H 11.8042 9.322 10.9742
C 9.6596 9.325 11.1916
H 9.691 9.2812 12.2766
H 9.5474 9.4818 7.3174
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 12 NQM= 12 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 1 1 12 12 1 1 12
AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000
NucSpn= 0 0 0 1 1 0 0 1 1 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= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000
Atom 11 12
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Mon Aug 25 12:07:51 2025, MaxMem= 1703936000 cpu: 1.9 elap: 0.3
(Enter /home/netweb/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3964 estimate D2E/DX2 !
! R2 R(1,3) 1.3964 estimate D2E/DX2 !
! R3 R(1,12) 1.0863 estimate D2E/DX2 !
! R4 R(2,4) 1.0863 estimate D2E/DX2 !
! R5 R(2,6) 1.3963 estimate D2E/DX2 !
! R6 R(3,5) 1.0863 estimate D2E/DX2 !
! R7 R(3,7) 1.3963 estimate D2E/DX2 !
! R8 R(6,8) 1.0862 estimate D2E/DX2 !
! R9 R(6,10) 1.3964 estimate D2E/DX2 !
! R10 R(7,9) 1.0864 estimate D2E/DX2 !
! R11 R(7,10) 1.3961 estimate D2E/DX2 !
! R12 R(10,11) 1.0863 estimate D2E/DX2 !
! A1 A(2,1,3) 119.9958 estimate D2E/DX2 !
! A2 A(2,1,12) 120.0027 estimate D2E/DX2 !
! A3 A(3,1,12) 120.0015 estimate D2E/DX2 !
! A4 A(1,2,4) 119.9913 estimate D2E/DX2 !
! A5 A(1,2,6) 120.001 estimate D2E/DX2 !
! A6 A(4,2,6) 120.0076 estimate D2E/DX2 !
! A7 A(1,3,5) 119.9903 estimate D2E/DX2 !
! A8 A(1,3,7) 119.9949 estimate D2E/DX2 !
! A9 A(5,3,7) 120.0147 estimate D2E/DX2 !
! A10 A(2,6,8) 119.9976 estimate D2E/DX2 !
! A11 A(2,6,10) 119.9959 estimate D2E/DX2 !
! A12 A(8,6,10) 120.0065 estimate D2E/DX2 !
! A13 A(3,7,9) 119.9851 estimate D2E/DX2 !
! A14 A(3,7,10) 120.0066 estimate D2E/DX2 !
! A15 A(9,7,10) 120.0083 estimate D2E/DX2 !
! A16 A(6,10,7) 120.0057 estimate D2E/DX2 !
! A17 A(6,10,11) 119.9943 estimate D2E/DX2 !
! A18 A(7,10,11) 120.0 estimate D2E/DX2 !
! D1 D(3,1,2,4) 179.9991 estimate D2E/DX2 !
! D2 D(3,1,2,6) -0.0004 estimate D2E/DX2 !
! D3 D(12,1,2,4) 0.0068 estimate D2E/DX2 !
! D4 D(12,1,2,6) -179.9926 estimate D2E/DX2 !
! D5 D(2,1,3,5) -179.9937 estimate D2E/DX2 !
! D6 D(2,1,3,7) 0.0004 estimate D2E/DX2 !
! D7 D(12,1,3,5) -0.0014 estimate D2E/DX2 !
! D8 D(12,1,3,7) 179.9927 estimate D2E/DX2 !
! D9 D(1,2,6,8) -179.9932 estimate D2E/DX2 !
! D10 D(1,2,6,10) 0.0 estimate D2E/DX2 !
! D11 D(4,2,6,8) 0.0074 estimate D2E/DX2 !
! D12 D(4,2,6,10) -179.9994 estimate D2E/DX2 !
! D13 D(1,3,7,9) 179.9986 estimate D2E/DX2 !
! D14 D(1,3,7,10) -0.0001 estimate D2E/DX2 !
! D15 D(5,3,7,9) -0.0072 estimate D2E/DX2 !
! D16 D(5,3,7,10) 179.994 estimate D2E/DX2 !
! D17 D(2,6,10,7) 0.0003 estimate D2E/DX2 !
! D18 D(2,6,10,11) 179.9952 estimate D2E/DX2 !
! D19 D(8,6,10,7) 179.9935 estimate D2E/DX2 !
! D20 D(8,6,10,11) -0.0116 estimate D2E/DX2 !
! D21 D(3,7,10,6) -0.0003 estimate D2E/DX2 !
! D22 D(3,7,10,11) -179.9951 estimate D2E/DX2 !
! D23 D(9,7,10,6) -179.999 estimate D2E/DX2 !
! D24 D(9,7,10,11) 0.0061 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= 64 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Aug 25 12:07:51 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 9.578800 9.437800 8.402400
2 6 0 8.390200 9.414800 9.135000
3 6 0 10.807800 9.404400 9.064600
4 1 0 7.434200 9.440800 8.619800
5 1 0 11.732400 9.422400 8.494600
6 6 0 8.430600 9.358400 10.529600
7 6 0 10.848000 9.348000 10.459200
8 1 0 7.506000 9.340400 11.099400
9 1 0 11.804200 9.322000 10.974200
10 6 0 9.659600 9.325000 11.191600
11 1 0 9.691000 9.281200 12.276600
12 1 0 9.547400 9.481800 7.317400
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.396425 0.000000
3 C 1.396447 2.418647 0.000000
4 H 2.155593 1.086298 3.402991 0.000000
5 H 2.155628 3.403009 1.086328 4.300062 0.000000
6 C 2.418604 1.396325 2.792744 2.155676 3.879073
7 C 2.418545 2.792624 1.396319 3.878922 2.155772
8 H 3.402910 2.155507 3.878968 2.482670 4.965296
9 H 3.402936 3.879003 2.155499 4.965301 2.482670
10 C 2.792649 2.418480 2.418429 3.402936 3.402910
11 H 3.878987 3.402878 3.402847 4.300094 4.300090
12 H 1.086346 2.155753 2.155761 2.482648 2.482650
6 7 8 9 10
6 C 0.000000
7 C 2.418447 0.000000
8 H 1.086223 3.402775 0.000000
9 H 3.402965 1.086379 4.300062 0.000000
10 C 1.396353 1.396149 2.155628 2.155593 0.000000
11 H 2.155592 2.155471 2.482646 2.482645 1.086338
12 H 3.403043 3.402994 4.300097 4.300101 3.878995
11 12
11 H 0.000000
12 H 4.965332 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
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 0.081441 1.394004 -0.000018
2 6 0 -1.166537 0.767462 0.000000
3 6 0 1.247993 0.626397 -0.000017
4 1 0 -2.073952 1.364655 0.000015
5 1 0 2.218793 1.113899 0.000073
6 6 0 -1.247944 -0.626487 0.000011
7 6 0 1.166387 -0.767535 -0.000007
8 1 0 -2.218726 -1.113790 -0.000087
9 1 0 2.074019 -1.364547 -0.000029
10 6 0 -0.081374 -1.393895 0.000004
11 1 0 -0.144740 -2.478383 0.000091
12 1 0 0.144807 2.478500 0.000095
---------------------------------------------------------------------
Rotational constants (GHZ): 5.6895709 5.6894316 2.8447506
Leave Link 202 at Mon Aug 25 12:07:51 2025, MaxMem= 1703936000 cpu: 0.0 elap: 0.0
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 252 symmetry adapted cartesian basis functions of A symmetry.
There are 222 symmetry adapted basis functions of A symmetry.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 203.2408407160 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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.
Leave Link 301 at Mon Aug 25 12:07:51 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.05D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:07:51 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:07:51 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 1009 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= -232.154026368045
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Mon Aug 25 12:07:52 2025, MaxMem= 1703936000 cpu: 5.8 elap: 0.7
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315043497.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397436481 LenY= 1397372536
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= -231.871456598240
DIIS: error= 3.36D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -231.871456598240 IErMin= 1 ErrMin= 3.36D-02
ErrMax= 3.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 1.33D-01
IDIUse=3 WtCom= 6.64D-01 WtEn= 3.36D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.184 Goal= None Shift= 0.000
GapD= 0.184 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.85D-03 MaxDP=7.68D-02 OVMax= 1.90D-01
Cycle 2 Pass 0 IDiag 1:
E= -231.912974813216 Delta-E= -0.041518214976 Rises=F Damp=T
DIIS: error= 1.47D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -231.912974813216 IErMin= 2 ErrMin= 1.47D-02
ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.33D-01
IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01
Coeff-Com: 0.193D+00 0.807D+00
Coeff-En: 0.342D+00 0.658D+00
Coeff: 0.214D+00 0.786D+00
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=1.02D-03 MaxDP=2.50D-02 DE=-4.15D-02 OVMax= 1.26D-01
Cycle 3 Pass 0 IDiag 1:
E= -232.016923758467 Delta-E= -0.103948945251 Rises=F Damp=F
DIIS: error= 6.26D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.016923758467 IErMin= 3 ErrMin= 6.26D-03
ErrMax= 6.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 1.42D-02
IDIUse=3 WtCom= 9.37D-01 WtEn= 6.26D-02
Coeff-Com: 0.299D-01 0.279D+00 0.692D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.281D-01 0.261D+00 0.711D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.94D-04 MaxDP=3.07D-03 DE=-1.04D-01 OVMax= 1.04D-02
Cycle 4 Pass 0 IDiag 1:
E= -232.018887415997 Delta-E= -0.001963657529 Rises=F Damp=F
DIIS: error= 1.00D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.018887415997 IErMin= 4 ErrMin= 1.00D-03
ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 2.12D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02
Coeff-Com: -0.360D-02 0.414D-01 0.216D+00 0.746D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.356D-02 0.409D-01 0.214D+00 0.749D+00
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=4.34D-05 MaxDP=7.29D-04 DE=-1.96D-03 OVMax= 2.00D-03
Cycle 5 Pass 0 IDiag 1:
E= -232.018976747648 Delta-E= -0.000089331651 Rises=F Damp=F
DIIS: error= 5.26D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.018976747648 IErMin= 5 ErrMin= 5.26D-05
ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 9.54D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.115D-02 0.660D-02 0.388D-01 0.159D+00 0.797D+00
Coeff: -0.115D-02 0.660D-02 0.388D-01 0.159D+00 0.797D+00
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.31D-06 MaxDP=1.15D-04 DE=-8.93D-05 OVMax= 5.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -232.018965755426 Delta-E= 0.000010992222 Rises=F Damp=F
DIIS: error= 1.03D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.018965755426 IErMin= 1 ErrMin= 1.03D-04
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 5.80D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.31D-06 MaxDP=1.15D-04 DE= 1.10D-05 OVMax= 1.43D-03
Cycle 7 Pass 1 IDiag 1:
E= -232.018961309571 Delta-E= 0.000004445855 Rises=F Damp=F
DIIS: error= 2.80D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -232.018965755426 IErMin= 1 ErrMin= 1.03D-04
ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-06 BMatP= 5.80D-07
IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01
Coeff-Com: 0.731D+00 0.269D+00
Coeff-En: 0.816D+00 0.184D+00
Coeff: 0.784D+00 0.216D+00
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.74D-06 MaxDP=1.52D-04 DE= 4.45D-06 OVMax= 8.42D-04
Cycle 8 Pass 1 IDiag 1:
E= -232.018966257877 Delta-E= -0.000004948306 Rises=F Damp=F
DIIS: error= 5.47D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.018966257877 IErMin= 3 ErrMin= 5.47D-05
ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 5.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.193D+00-0.108D+00 0.915D+00
Coeff: 0.193D+00-0.108D+00 0.915D+00
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=1.40D-06 MaxDP=3.84D-05 DE=-4.95D-06 OVMax= 2.05D-04
Cycle 9 Pass 1 IDiag 1:
E= -232.018966455146 Delta-E= -0.000000197269 Rises=F Damp=F
DIIS: error= 2.49D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.018966455146 IErMin= 4 ErrMin= 2.49D-06
ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 1.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-02-0.115D+00 0.586D+00 0.530D+00
Coeff: -0.109D-02-0.115D+00 0.586D+00 0.530D+00
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=8.69D-08 MaxDP=2.21D-06 DE=-1.97D-07 OVMax= 7.15D-06
Cycle 10 Pass 1 IDiag 1:
E= -232.018966455769 Delta-E= -0.000000000624 Rises=F Damp=F
DIIS: error= 3.63D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.018966455769 IErMin= 5 ErrMin= 3.63D-07
ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 6.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.476D-02-0.592D-01 0.293D+00 0.291D+00 0.480D+00
Coeff: -0.476D-02-0.592D-01 0.293D+00 0.291D+00 0.480D+00
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=1.29D-08 MaxDP=4.24D-07 DE=-6.24D-10 OVMax= 1.59D-06
Cycle 11 Pass 1 IDiag 1:
E= -232.018966455780 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 8.66D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.018966455780 IErMin= 6 ErrMin= 8.66D-08
ErrMax= 8.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 1.58D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.278D-02-0.262D-01 0.128D+00 0.133D+00 0.286D+00 0.481D+00
Coeff: -0.278D-02-0.262D-01 0.128D+00 0.133D+00 0.286D+00 0.481D+00
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=4.34D-09 MaxDP=1.22D-07 DE=-1.05D-11 OVMax= 3.46D-07
SCF Done: E(RPBE-PBE) = -232.018966456 A.U. after 11 cycles
NFock= 11 Conv=0.43D-08 -V/T= 2.0047
KE= 2.309358409714D+02 PE=-9.448551388334D+02 EE= 2.786594906902D+02
Leave Link 502 at Mon Aug 25 12:08:05 2025, MaxMem= 1703936000 cpu: 68.6 elap: 13.0
(Enter /home/netweb/gaussian/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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -9.88762 -9.88749 -9.88748 -9.88711 -9.88711
Alpha occ. eigenvalues -- -9.88693 -0.77736 -0.67534 -0.67533 -0.54303
Alpha occ. eigenvalues -- -0.54301 -0.47249 -0.41021 -0.39856 -0.37426
Alpha occ. eigenvalues -- -0.37425 -0.33156 -0.30108 -0.30104 -0.23116
Alpha occ. eigenvalues -- -0.23114
Alpha virt. eigenvalues -- -0.04244 -0.04241 0.02577 0.06003 0.06004
Alpha virt. eigenvalues -- 0.08654 0.08654 0.09900 0.11040 0.13244
Alpha virt. eigenvalues -- 0.18621 0.19101 0.19339 0.19341 0.21457
Alpha virt. eigenvalues -- 0.21457 0.22762 0.22762 0.23605 0.23609
Alpha virt. eigenvalues -- 0.29297 0.30254 0.30255 0.32583 0.32585
Alpha virt. eigenvalues -- 0.34658 0.37575 0.38415 0.38417 0.40704
Alpha virt. eigenvalues -- 0.40704 0.41548 0.42039 0.43580 0.45035
Alpha virt. eigenvalues -- 0.45037 0.47029 0.47137 0.47141 0.60343
Alpha virt. eigenvalues -- 0.60958 0.60959 0.62500 0.63356 0.69777
Alpha virt. eigenvalues -- 0.69778 0.72599 0.72600 0.74587 0.78974
Alpha virt. eigenvalues -- 0.78974 0.80643 0.84634 0.85650 0.95163
Alpha virt. eigenvalues -- 0.95164 0.97023 0.97023 0.99792 0.99792
Alpha virt. eigenvalues -- 1.11071 1.12130 1.12131 1.15428 1.15431
Alpha virt. eigenvalues -- 1.16376 1.16377 1.19505 1.19506 1.22617
Alpha virt. eigenvalues -- 1.31569 1.32332 1.32521 1.39868 1.39870
Alpha virt. eigenvalues -- 1.41804 1.41805 1.42570 1.42571 1.53958
Alpha virt. eigenvalues -- 1.55759 1.59795 1.60097 1.60097 1.61092
Alpha virt. eigenvalues -- 1.62613 1.62614 1.63443 1.63450 1.69159
Alpha virt. eigenvalues -- 1.77397 1.83329 1.83332 1.96049 1.96052
Alpha virt. eigenvalues -- 2.00276 2.00350 2.01054 2.01057 2.07916
Alpha virt. eigenvalues -- 2.07920 2.14763 2.16061 2.16065 2.23968
Alpha virt. eigenvalues -- 2.38337 2.41547 2.41547 2.47738 2.47837
Alpha virt. eigenvalues -- 2.47837 2.48566 2.50340 2.56984 2.56987
Alpha virt. eigenvalues -- 2.59199 2.59200 2.59211 2.59300 2.59303
Alpha virt. eigenvalues -- 2.66442 2.66834 2.66836 2.72033 2.72728
Alpha virt. eigenvalues -- 2.72730 2.76158 2.76816 2.76820 2.76921
Alpha virt. eigenvalues -- 2.76925 2.82312 2.92749 3.02006 3.02010
Alpha virt. eigenvalues -- 3.02731 3.02735 3.04915 3.04917 3.05628
Alpha virt. eigenvalues -- 3.05632 3.10820 3.13258 3.13262 3.16043
Alpha virt. eigenvalues -- 3.16814 3.16822 3.22683 3.26481 3.28132
Alpha virt. eigenvalues -- 3.28134 3.30637 3.36514 3.36518 3.36531
Alpha virt. eigenvalues -- 3.41149 3.42858 3.42858 3.51072 3.56159
Alpha virt. eigenvalues -- 3.56162 3.66101 3.66110 3.66115 3.70185
Alpha virt. eigenvalues -- 3.78392 3.90555 3.90561 3.96570 3.96996
Alpha virt. eigenvalues -- 3.97002 4.01712 4.09936 4.09949 4.10491
Alpha virt. eigenvalues -- 4.12246 4.12263 4.17898 4.17902 4.19094
Alpha virt. eigenvalues -- 4.19104 4.52095 4.55050 4.55055 4.55509
Alpha virt. eigenvalues -- 4.72568 4.72570 4.78825 4.78835 5.08515
Alpha virt. eigenvalues -- 5.08516 5.17773 5.18976 5.30994 5.52655
Alpha virt. eigenvalues -- 21.61548 22.26067 22.26088 22.35428 22.35449
Alpha virt. eigenvalues -- 22.77083
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.863171 0.492919 0.492921 -0.053824 -0.053817 -0.003062
2 C 0.492919 4.863147 -0.003068 0.414538 0.011302 0.492934
3 C 0.492921 -0.003068 4.863167 0.011302 0.414524 -0.068041
4 H -0.053824 0.414538 0.011302 0.589011 -0.000401 -0.053820
5 H -0.053817 0.011302 0.414524 -0.000401 0.588988 -0.001557
6 C -0.003062 0.492934 -0.068041 -0.053820 -0.001557 4.863185
7 C -0.003074 -0.068034 0.492913 -0.001556 -0.053806 -0.003061
8 H 0.011304 -0.053827 -0.001557 -0.009511 0.000112 0.414565
9 H 0.011309 -0.001559 -0.053843 0.000113 -0.009513 0.011312
10 C -0.068034 -0.003069 -0.003080 0.011303 0.011304 0.492847
11 H -0.001559 0.011308 0.011313 -0.000401 -0.000401 -0.053842
12 H 0.414515 -0.053808 -0.053807 -0.009509 -0.009505 0.011300
7 8 9 10 11 12
1 C -0.003074 0.011304 0.011309 -0.068034 -0.001559 0.414515
2 C -0.068034 -0.053827 -0.001559 -0.003069 0.011308 -0.053808
3 C 0.492913 -0.001557 -0.053843 -0.003080 0.011313 -0.053807
4 H -0.001556 -0.009511 0.000113 0.011303 -0.000401 -0.009509
5 H -0.053806 0.000112 -0.009513 0.011304 -0.000401 -0.009505
6 C -0.003061 0.414565 0.011312 0.492847 -0.053842 0.011300
7 C 4.863051 0.011303 0.414540 0.493022 -0.053829 0.011300
8 H 0.011303 0.588970 -0.000401 -0.053818 -0.009510 -0.000401
9 H 0.414540 -0.000401 0.589061 -0.053826 -0.009524 -0.000401
10 C 0.493022 -0.053818 -0.053826 4.863066 0.414551 -0.001555
11 H -0.053829 -0.009510 -0.009524 0.414551 0.589041 0.000112
12 H 0.011300 -0.000401 -0.000401 -0.001555 0.000112 0.588989
Mulliken charges:
1
1 C -0.102768
2 C -0.102783
3 C -0.102745
4 H 0.102756
5 H 0.102770
6 C -0.102760
7 C -0.102771
8 H 0.102770
9 H 0.102733
10 C -0.102712
11 H 0.102741
12 H 0.102771
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000002
2 C -0.000028
3 C 0.000025
6 C 0.000010
7 C -0.000039
10 C 0.000029
Electronic spatial extent (au): <R**2>= 459.7881
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0001 Y= 0.0001 Z= 0.0001 Tot= 0.0002
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9826 YY= -31.9829 ZZ= -39.6932
XY= 0.0006 XZ= 0.0003 YZ= 0.0003
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5703 YY= 2.5700 ZZ= -5.1403
XY= 0.0006 XZ= 0.0003 YZ= 0.0003
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0005 YYY= 0.0023 ZZZ= 0.0002 XYY= -0.0005
XXY= 0.0004 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0011
YYZ= 0.0011 XYZ= 0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.0436 YYYY= -276.0424 ZZZZ= -46.9738 XXXY= 0.0041
XXXZ= 0.0019 YYYX= 0.0026 YYYZ= 0.0008 ZZZX= 0.0003
ZZZY= 0.0003 XXYY= -92.0139 XXZZ= -63.9242 YYZZ= -63.9241
XXYZ= 0.0014 YYXZ= 0.0004 ZZXY= 0.0001
N-N= 2.032408407160D+02 E-N=-9.448551530897D+02 KE= 2.309358409714D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:08:05 2025, MaxMem= 1703936000 cpu: 0.8 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:08:05 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:08:05 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:08:12 2025, MaxMem= 1703936000 cpu: 48.9 elap: 6.1
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-2.09942304D-05 3.82088119D-05 4.59716176D-05
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000100176 -0.000096571 0.002606738
2 6 0.002309012 -0.000060861 0.001146605
3 6 -0.002271808 -0.000033524 0.001235364
4 1 -0.003180817 0.000085298 -0.001698627
5 1 0.003060737 0.000054513 -0.001862209
6 6 0.002212378 0.000035672 -0.001385451
7 6 -0.002052562 0.000059878 -0.001254006
8 1 -0.003104652 -0.000055282 0.001925182
9 1 0.003120842 -0.000083704 0.001703271
10 6 -0.000193758 0.000102836 -0.002427814
11 1 0.000105294 -0.000148563 0.003577771
12 1 -0.000104842 0.000140308 -0.003566823
-------------------------------------------------------------------
Cartesian Forces: Max 0.003577771 RMS 0.001796070
Leave Link 716 at Mon Aug 25 12:08:12 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.003653507 RMS 0.001248364
Search for a local minimum.
Step number 1 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .12484D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02136 0.02136 0.02137 0.02137 0.02137
Eigenvalues --- 0.02137 0.02138 0.02138 0.02139 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.22000 0.22000 0.22000 0.35234 0.35238
Eigenvalues --- 0.35239 0.35240 0.35244 0.35253 0.41933
Eigenvalues --- 0.41942 0.46219 0.46226 0.46236 0.46252
RFO step: Lambda=-2.34121471D-04 EMin= 2.13589598D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00422592 RMS(Int)= 0.00000026
Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002
ITry= 1 IFail=0 DXMaxC= 1.25D-02 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 2.63886 0.00100 0.00000 0.00214 0.00214 2.64100
R2 2.63890 0.00097 0.00000 0.00209 0.00209 2.64099
R3 2.05290 0.00357 0.00000 0.01013 0.01013 2.06302
R4 2.05281 0.00361 0.00000 0.01023 0.01023 2.06303
R5 2.63867 0.00106 0.00000 0.00229 0.00229 2.64096
R6 2.05286 0.00358 0.00000 0.01016 0.01016 2.06302
R7 2.63866 0.00108 0.00000 0.00234 0.00234 2.64100
R8 2.05266 0.00365 0.00000 0.01036 0.01036 2.06302
R9 2.63872 0.00105 0.00000 0.00228 0.00228 2.64100
R10 2.05296 0.00356 0.00000 0.01009 0.01009 2.06305
R11 2.63834 0.00118 0.00000 0.00256 0.00256 2.64090
R12 2.05288 0.00358 0.00000 0.01016 0.01016 2.06304
A1 2.09432 0.00003 0.00000 0.00005 0.00005 2.09438
A2 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440
A3 2.09442 -0.00001 0.00000 -0.00001 -0.00001 2.09441
A4 2.09424 0.00001 0.00000 0.00008 0.00008 2.09433
A5 2.09441 0.00001 0.00000 0.00001 0.00001 2.09443
A6 2.09453 -0.00002 0.00000 -0.00010 -0.00010 2.09443
A7 2.09423 0.00001 0.00000 0.00010 0.00010 2.09433
A8 2.09431 0.00002 0.00000 0.00006 0.00006 2.09437
A9 2.09465 -0.00003 0.00000 -0.00016 -0.00016 2.09449
A10 2.09435 0.00001 0.00000 0.00004 0.00004 2.09440
A11 2.09432 0.00001 0.00000 0.00004 0.00004 2.09437
A12 2.09451 -0.00001 0.00000 -0.00009 -0.00009 2.09442
A13 2.09414 0.00003 0.00000 0.00016 0.00016 2.09430
A14 2.09451 -0.00003 0.00000 -0.00007 -0.00007 2.09444
A15 2.09454 -0.00001 0.00000 -0.00009 -0.00009 2.09445
A16 2.09449 -0.00003 0.00000 -0.00010 -0.00010 2.09440
A17 2.09429 0.00002 0.00000 0.00006 0.00006 2.09436
A18 2.09440 0.00002 0.00000 0.00003 0.00003 2.09443
D1 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158
D2 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002
D3 0.00012 -0.00000 0.00000 -0.00011 -0.00011 0.00001
D4 -3.14146 -0.00000 0.00000 -0.00012 -0.00012 -3.14158
D5 -3.14148 -0.00000 0.00000 -0.00013 -0.00013 3.14157
D6 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002
D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001
D8 3.14147 0.00000 0.00000 0.00012 0.00012 3.14158
D9 -3.14147 -0.00000 0.00000 -0.00011 -0.00011 -3.14158
D10 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001
D11 0.00013 -0.00000 0.00000 -0.00011 -0.00011 0.00002
D12 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159
D13 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158
D14 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
D15 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002
D16 3.14149 0.00000 0.00000 0.00011 0.00011 -3.14158
D17 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000
D18 3.14151 0.00000 0.00000 0.00006 0.00006 3.14157
D19 3.14148 0.00000 0.00000 0.00009 0.00009 3.14157
D20 -0.00020 0.00000 0.00000 0.00016 0.00016 -0.00005
D21 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000
D22 -3.14151 -0.00000 0.00000 -0.00006 -0.00006 -3.14157
D23 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157
D24 0.00011 -0.00000 0.00000 -0.00006 -0.00006 0.00005
Item Value Threshold Converged?
Maximum Force 0.003654 0.000450 NO
RMS Force 0.001248 0.000300 NO
Maximum Displacement 0.012529 0.001800 NO
RMS Displacement 0.004226 0.001200 NO
Predicted change in Energy=-1.171374D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Aug 25 12:08:12 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 9.578781 9.437898 8.401217
2 6 0 8.389204 9.414835 9.134385
3 6 0 10.808776 9.404466 9.063897
4 1 0 7.428408 9.440937 8.616679
5 1 0 11.737991 9.422466 8.491135
6 6 0 8.429595 9.358366 10.530198
7 6 0 10.849145 9.347997 10.459728
8 1 0 7.500337 9.340339 11.102886
9 1 0 11.810009 9.321870 10.977321
10 6 0 9.659606 9.324948 11.192863
11 1 0 9.691146 9.280858 12.283230
12 1 0 9.547203 9.482021 7.310861
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.397555 0.000000
3 C 1.397552 2.420621 0.000000
4 H 2.161143 1.091710 3.410018 0.000000
5 H 2.161136 3.410015 1.091705 4.311451 0.000000
6 C 2.420643 1.397538 2.795115 2.161191 3.886820
7 C 2.420615 2.795051 1.397556 3.886761 2.161238
8 H 3.410054 2.161165 3.886819 2.489281 4.978524
9 H 3.410008 3.886768 2.161130 4.978478 2.489262
10 C 2.795099 2.420606 2.420622 3.410047 3.410063
11 H 3.886813 3.410019 3.410056 4.311520 4.311567
12 H 1.091705 2.161184 2.161184 2.489205 2.489206
6 7 8 9 10
6 C 0.000000
7 C 2.420599 0.000000
8 H 1.091704 3.410019 0.000000
9 H 3.410052 1.091717 4.311541 0.000000
10 C 1.397559 1.397506 2.161198 2.161181 0.000000
11 H 2.161167 2.161164 2.489256 2.489310 1.091714
12 H 3.410054 3.410041 4.311519 4.311481 3.886804
11 12
11 H 0.000000
12 H 4.978518 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
Full point group C1 NOp 1
RotChk: IX=2 Diff= 1.37D+00
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 1.227401 0.668312 0.000007
2 6 0 0.034908 1.397092 -0.000004
3 6 0 1.192481 -0.728803 -0.000003
4 1 0 0.062239 2.488460 -0.000011
5 1 0 2.124028 -1.298047 -0.000012
6 6 0 -1.192486 0.728798 0.000000
7 6 0 -0.034939 -1.397086 0.000001
8 1 0 -2.123989 1.298113 -0.000021
9 1 0 -0.062140 -2.488464 -0.000021
10 6 0 -1.227386 -0.668325 0.000003
11 1 0 -2.186194 -1.190366 0.000028
12 1 0 2.186183 1.190382 0.000016
---------------------------------------------------------------------
Rotational constants (GHZ): 5.6754740 5.6753275 2.8377004
Leave Link 202 at Mon Aug 25 12:08:12 2025, MaxMem= 1703936000 cpu: 0.0 elap: 0.0
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 252 symmetry adapted cartesian basis functions of A symmetry.
There are 222 symmetry adapted basis functions of A symmetry.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401753851 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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.
Leave Link 301 at Mon Aug 25 12:08:12 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:08:12 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:08:12 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.874246 0.000000 -0.000000 0.485483 Ang= 58.09 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:08:12 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315043497.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397436481 LenY= 1397372536
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019058803996
DIIS: error= 5.24D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019058803996 IErMin= 1 ErrMin= 5.24D-04
ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 2.86D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.22D-05 MaxDP=5.74D-04 OVMax= 1.55D-03
Cycle 2 Pass 1 IDiag 1:
E= -232.019079136659 Delta-E= -0.000020332663 Rises=F Damp=F
DIIS: error= 2.17D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019079136659 IErMin= 2 ErrMin= 2.17D-04
ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 2.86D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
Coeff-Com: 0.193D+00 0.807D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.193D+00 0.807D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.45D-05 MaxDP=2.24D-04 DE=-2.03D-05 OVMax= 7.06D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019080982585 Delta-E= -0.000001845926 Rises=F Damp=F
DIIS: error= 1.37D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019080982585 IErMin= 3 ErrMin= 1.37D-04
ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 3.46D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
Coeff-Com: 0.502D-01 0.438D+00 0.511D+00
Coeff-En: 0.000D+00 0.351D+00 0.649D+00
Coeff: 0.501D-01 0.438D+00 0.512D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.30D-06 MaxDP=1.14D-04 DE=-1.85D-06 OVMax= 3.75D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019083160246 Delta-E= -0.000002177661 Rises=F Damp=F
DIIS: error= 4.66D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083160246 IErMin= 4 ErrMin= 4.66D-05
ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.09D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.633D-02 0.151D+00 0.254D+00 0.589D+00
Coeff: 0.633D-02 0.151D+00 0.254D+00 0.589D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-06 MaxDP=2.22D-05 DE=-2.18D-06 OVMax= 1.33D-04
Cycle 5 Pass 1 IDiag 1:
E= -232.019083269898 Delta-E= -0.000000109652 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083269898 IErMin= 5 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.169D-02 0.748D-01 0.133D+00 0.359D+00 0.431D+00
Coeff: 0.169D-02 0.748D-01 0.133D+00 0.359D+00 0.431D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.42D-07 MaxDP=1.78D-05 DE=-1.10D-07 OVMax= 9.38D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019083283076 Delta-E= -0.000000013177 Rises=F Damp=F
DIIS: error= 8.91D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083283076 IErMin= 6 ErrMin= 8.91D-06
ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 1.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.520D-03 0.161D-01 0.323D-01 0.117D+00 0.343D+00 0.492D+00
Coeff: -0.520D-03 0.161D-01 0.323D-01 0.117D+00 0.343D+00 0.492D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.29D-07 MaxDP=5.98D-06 DE=-1.32D-08 OVMax= 3.26D-05
Cycle 7 Pass 1 IDiag 1:
E= -232.019083288321 Delta-E= -0.000000005245 Rises=F Damp=F
DIIS: error= 1.71D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019083288321 IErMin= 7 ErrMin= 1.71D-07
ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 4.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.942D-04 0.235D-02 0.455D-02 0.186D-01 0.571D-01 0.857D-01
Coeff-Com: 0.832D+00
Coeff: -0.942D-04 0.235D-02 0.455D-02 0.186D-01 0.571D-01 0.857D-01
Coeff: 0.832D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.05D-08 MaxDP=3.60D-07 DE=-5.25D-09 OVMax= 1.26D-06
Cycle 8 Pass 1 IDiag 1:
E= -232.019083288320 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.48D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 7 EnMin= -232.019083288321 IErMin= 7 ErrMin= 1.71D-07
ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 2.77D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.288D-04 0.530D-03 0.944D-03 0.484D-02 0.157D-01 0.251D-01
Coeff-Com: 0.568D+00 0.384D+00
Coeff: -0.288D-04 0.530D-03 0.944D-03 0.484D-02 0.157D-01 0.251D-01
Coeff: 0.568D+00 0.384D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.64D-09 MaxDP=1.99D-07 DE= 4.55D-13 OVMax= 7.59D-07
SCF Done: E(RPBE-PBE) = -232.019083288 A.U. after 8 cycles
NFock= 8 Conv=0.56D-08 -V/T= 2.0050
KE= 2.308742462930D+02 PE=-9.442039051979D+02 EE= 2.783704002315D+02
Leave Link 502 at Mon Aug 25 12:08:24 2025, MaxMem= 1703936000 cpu: 66.9 elap: 11.6
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:08:24 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:08:24 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:08:30 2025, MaxMem= 1703936000 cpu: 49.0 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.00162486D-05 1.43078239D-05-6.29319028D-06
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000008537 -0.000009321 0.000212610
2 6 0.000173878 -0.000003520 0.000081446
3 6 -0.000198552 -0.000002157 0.000095081
4 1 -0.000023612 0.000000547 -0.000006843
5 1 0.000026780 0.000000282 -0.000005091
6 6 0.000186722 0.000001760 -0.000105058
7 6 -0.000131962 0.000003860 -0.000117542
8 1 -0.000021439 0.000000374 0.000015233
9 1 0.000013771 0.000000189 0.000016746
10 6 -0.000037016 0.000009232 -0.000181540
11 1 0.000004293 -0.000002015 0.000020996
12 1 -0.000001400 0.000000770 -0.000026038
-------------------------------------------------------------------
Cartesian Forces: Max 0.000212610 RMS 0.000082652
Leave Link 716 at Mon Aug 25 12:08:30 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/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 0.000183414 RMS 0.000059071
Search for a local minimum.
Step number 2 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .59071D-04 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -1.17D-04 DEPred=-1.17D-04 R= 9.97D-01
TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6738D-02
Trust test= 9.97D-01 RLast= 2.56D-02 DXMaxT set to 3.00D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02136 0.02136 0.02137 0.02137 0.02137
Eigenvalues --- 0.02137 0.02138 0.02138 0.02139 0.15999
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.21999 0.22000 0.22000 0.34522 0.35236
Eigenvalues --- 0.35239 0.35240 0.35243 0.35251 0.41939
Eigenvalues --- 0.41948 0.46220 0.46231 0.46248 0.47420
RFO step: Lambda=-4.05897215D-07 EMin= 2.13589526D-02
Quartic linear search produced a step of -0.00389.
Iteration 1 RMS(Cart)= 0.00015853 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 3.76D-04 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 2.64100 -0.00018 -0.00001 -0.00038 -0.00039 2.64061
R2 2.64099 -0.00018 -0.00001 -0.00038 -0.00039 2.64060
R3 2.06302 0.00003 -0.00004 0.00013 0.00009 2.06311
R4 2.06303 0.00002 -0.00004 0.00013 0.00009 2.06312
R5 2.64096 -0.00017 -0.00001 -0.00036 -0.00037 2.64060
R6 2.06302 0.00003 -0.00004 0.00013 0.00009 2.06311
R7 2.64100 -0.00018 -0.00001 -0.00037 -0.00038 2.64062
R8 2.06302 0.00003 -0.00004 0.00013 0.00009 2.06311
R9 2.64100 -0.00018 -0.00001 -0.00038 -0.00039 2.64061
R10 2.06305 0.00002 -0.00004 0.00011 0.00007 2.06312
R11 2.64090 -0.00015 -0.00001 -0.00031 -0.00032 2.64058
R12 2.06304 0.00002 -0.00004 0.00012 0.00008 2.06312
A1 2.09438 0.00000 -0.00000 0.00000 0.00000 2.09438
A2 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440
A3 2.09441 -0.00000 0.00000 -0.00001 -0.00001 2.09440
A4 2.09433 0.00001 -0.00000 0.00004 0.00004 2.09437
A5 2.09443 -0.00000 -0.00000 -0.00002 -0.00002 2.09440
A6 2.09443 -0.00000 0.00000 -0.00001 -0.00001 2.09442
A7 2.09433 0.00001 -0.00000 0.00005 0.00005 2.09438
A8 2.09437 0.00001 -0.00000 0.00003 0.00003 2.09440
A9 2.09449 -0.00001 0.00000 -0.00009 -0.00009 2.09440
A10 2.09440 -0.00000 -0.00000 -0.00001 -0.00001 2.09438
A11 2.09437 0.00001 -0.00000 0.00003 0.00003 2.09440
A12 2.09442 -0.00000 0.00000 -0.00002 -0.00002 2.09440
A13 2.09430 0.00001 -0.00000 0.00008 0.00008 2.09437
A14 2.09444 -0.00001 0.00000 -0.00003 -0.00003 2.09440
A15 2.09445 -0.00001 0.00000 -0.00004 -0.00004 2.09441
A16 2.09440 -0.00000 0.00000 -0.00001 -0.00001 2.09439
A17 2.09436 0.00000 -0.00000 0.00002 0.00002 2.09438
A18 2.09443 -0.00000 -0.00000 -0.00001 -0.00001 2.09442
D1 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159
D2 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000
D3 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000
D4 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159
D5 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159
D6 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000
D7 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000
D8 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159
D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159
D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000
D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159
D13 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159
D14 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000
D15 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000
D16 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159
D17 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
D18 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158
D19 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159
D20 -0.00005 0.00000 -0.00000 0.00003 0.00003 -0.00001
D21 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
D22 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158
D23 -3.14157 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159
D24 0.00005 -0.00000 0.00000 -0.00003 -0.00003 0.00001
Item Value Threshold Converged?
Maximum Force 0.000183 0.000450 YES
RMS Force 0.000059 0.000300 YES
Maximum Displacement 0.000376 0.001800 YES
RMS Displacement 0.000159 0.001200 YES
Predicted change in Energy=-2.047277D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3976 -DE/DX = -0.0002 !
! R2 R(1,3) 1.3976 -DE/DX = -0.0002 !
! R3 R(1,12) 1.0917 -DE/DX = 0.0 !
! R4 R(2,4) 1.0917 -DE/DX = 0.0 !
! R5 R(2,6) 1.3975 -DE/DX = -0.0002 !
! R6 R(3,5) 1.0917 -DE/DX = 0.0 !
! R7 R(3,7) 1.3976 -DE/DX = -0.0002 !
! R8 R(6,8) 1.0917 -DE/DX = 0.0 !
! R9 R(6,10) 1.3976 -DE/DX = -0.0002 !
! R10 R(7,9) 1.0917 -DE/DX = 0.0 !
! R11 R(7,10) 1.3975 -DE/DX = -0.0002 !
! R12 R(10,11) 1.0917 -DE/DX = 0.0 !
! A1 A(2,1,3) 119.9989 -DE/DX = 0.0 !
! A2 A(2,1,12) 120.0004 -DE/DX = 0.0 !
! A3 A(3,1,12) 120.0007 -DE/DX = 0.0 !
! A4 A(1,2,4) 119.9962 -DE/DX = 0.0 !
! A5 A(1,2,6) 120.0018 -DE/DX = 0.0 !
! A6 A(4,2,6) 120.0021 -DE/DX = 0.0 !
! A7 A(1,3,5) 119.9962 -DE/DX = 0.0 !
! A8 A(1,3,7) 119.9984 -DE/DX = 0.0 !
! A9 A(5,3,7) 120.0054 -DE/DX = 0.0 !
! A10 A(2,6,8) 120.0001 -DE/DX = 0.0 !
! A11 A(2,6,10) 119.9984 -DE/DX = 0.0 !
! A12 A(8,6,10) 120.0015 -DE/DX = 0.0 !
! A13 A(3,7,9) 119.9943 -DE/DX = 0.0 !
! A14 A(3,7,10) 120.0023 -DE/DX = 0.0 !
! A15 A(9,7,10) 120.0034 -DE/DX = 0.0 !
! A16 A(6,10,7) 120.0002 -DE/DX = 0.0 !
! A17 A(6,10,11) 119.9978 -DE/DX = 0.0 !
! A18 A(7,10,11) 120.002 -DE/DX = 0.0 !
! D1 D(3,1,2,4) -179.9991 -DE/DX = 0.0 !
! D2 D(3,1,2,6) 0.0012 -DE/DX = 0.0 !
! D3 D(12,1,2,4) 0.0004 -DE/DX = 0.0 !
! D4 D(12,1,2,6) -179.9993 -DE/DX = 0.0 !
! D5 D(2,1,3,5) 179.9989 -DE/DX = 0.0 !
! D6 D(2,1,3,7) -0.0012 -DE/DX = 0.0 !
! D7 D(12,1,3,5) -0.0006 -DE/DX = 0.0 !
! D8 D(12,1,3,7) 179.9993 -DE/DX = 0.0 !
! D9 D(1,2,6,8) -179.9993 -DE/DX = 0.0 !
! D10 D(1,2,6,10) -0.0005 -DE/DX = 0.0 !
! D11 D(4,2,6,8) 0.001 -DE/DX = 0.0 !
! D12 D(4,2,6,10) -180.0003 -DE/DX = 0.0 !
! D13 D(1,3,7,9) 179.9992 -DE/DX = 0.0 !
! D14 D(1,3,7,10) 0.0006 -DE/DX = 0.0 !
! D15 D(5,3,7,9) -0.001 -DE/DX = 0.0 !
! D16 D(5,3,7,10) -179.9996 -DE/DX = 0.0 !
! D17 D(2,6,10,7) -0.0001 -DE/DX = 0.0 !
! D18 D(2,6,10,11) 179.9987 -DE/DX = 0.0 !
! D19 D(8,6,10,7) 179.9986 -DE/DX = 0.0 !
! D20 D(8,6,10,11) -0.0026 -DE/DX = 0.0 !
! D21 D(3,7,10,6) 0.0001 -DE/DX = 0.0 !
! D22 D(3,7,10,11) -179.9987 -DE/DX = 0.0 !
! D23 D(9,7,10,6) -179.9985 -DE/DX = 0.0 !
! D24 D(9,7,10,11) 0.0027 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Lowest energy point so far. Saving SCF results.
Largest change from initial coordinates is atom 11 2.414 Angstoms.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Aug 25 12:08:30 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 9.578781 9.437898 8.401217
2 6 0 8.389204 9.414835 9.134385
3 6 0 10.808776 9.404466 9.063897
4 1 0 7.428408 9.440937 8.616679
5 1 0 11.737991 9.422466 8.491135
6 6 0 8.429595 9.358366 10.530198
7 6 0 10.849145 9.347997 10.459728
8 1 0 7.500337 9.340339 11.102886
9 1 0 11.810009 9.321870 10.977321
10 6 0 9.659606 9.324948 11.192863
11 1 0 9.691146 9.280858 12.283230
12 1 0 9.547203 9.482021 7.310861
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.397555 0.000000
3 C 1.397552 2.420621 0.000000
4 H 2.161143 1.091710 3.410018 0.000000
5 H 2.161136 3.410015 1.091705 4.311451 0.000000
6 C 2.420643 1.397538 2.795115 2.161191 3.886820
7 C 2.420615 2.795051 1.397556 3.886761 2.161238
8 H 3.410054 2.161165 3.886819 2.489281 4.978524
9 H 3.410008 3.886768 2.161130 4.978478 2.489262
10 C 2.795099 2.420606 2.420622 3.410047 3.410063
11 H 3.886813 3.410019 3.410056 4.311520 4.311567
12 H 1.091705 2.161184 2.161184 2.489205 2.489206
6 7 8 9 10
6 C 0.000000
7 C 2.420599 0.000000
8 H 1.091704 3.410019 0.000000
9 H 3.410052 1.091717 4.311541 0.000000
10 C 1.397559 1.397506 2.161198 2.161181 0.000000
11 H 2.161167 2.161164 2.489256 2.489310 1.091714
12 H 3.410054 3.410041 4.311519 4.311481 3.886804
11 12
11 H 0.000000
12 H 4.978518 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
Full point group C1 NOp 1
RotChk: IX=2 Diff= 2.97D-11
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 1.227401 0.668312 0.000007
2 6 0 0.034908 1.397092 -0.000004
3 6 0 1.192481 -0.728803 -0.000003
4 1 0 0.062239 2.488460 -0.000011
5 1 0 2.124028 -1.298047 -0.000012
6 6 0 -1.192486 0.728798 0.000000
7 6 0 -0.034939 -1.397086 0.000001
8 1 0 -2.123989 1.298113 -0.000021
9 1 0 -0.062140 -2.488464 -0.000021
10 6 0 -1.227386 -0.668325 0.000003
11 1 0 -2.186194 -1.190366 0.000028
12 1 0 2.186183 1.190382 0.000016
---------------------------------------------------------------------
Rotational constants (GHZ): 5.6754740 5.6753275 2.8377004
Leave Link 202 at Mon Aug 25 12:08:30 2025, MaxMem= 1703936000 cpu: 0.0 elap: 0.0
(Enter /home/netweb/gaussian/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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47352
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58783 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76915 2.82068 2.92452 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56280 3.65533 3.65747 3.65749 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55123
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.863295 0.493324 0.493329 -0.053434 -0.053432 -0.003254
2 C 0.493324 4.863293 -0.003256 0.413121 0.011205 0.493332
3 C 0.493329 -0.003256 4.863313 0.011205 0.413125 -0.067811
4 H -0.053434 0.413121 0.011205 0.589722 -0.000400 -0.053431
5 H -0.053432 0.011205 0.413125 -0.000400 0.589704 -0.001511
6 C -0.003254 0.493332 -0.067811 -0.053431 -0.001511 4.863323
7 C -0.003252 -0.067819 0.493306 -0.001511 -0.053427 -0.003248
8 H 0.011205 -0.053432 -0.001511 -0.009484 0.000111 0.413132
9 H 0.011206 -0.001511 -0.053439 0.000111 -0.009484 0.011206
10 C -0.067813 -0.003250 -0.003252 0.011205 0.011204 0.493286
11 H -0.001511 0.011206 0.011206 -0.000400 -0.000400 -0.053438
12 H 0.413117 -0.053426 -0.053428 -0.009484 -0.009483 0.011203
7 8 9 10 11 12
1 C -0.003252 0.011205 0.011206 -0.067813 -0.001511 0.413117
2 C -0.067819 -0.053432 -0.001511 -0.003250 0.011206 -0.053426
3 C 0.493306 -0.001511 -0.053439 -0.003252 0.011206 -0.053428
4 H -0.001511 -0.009484 0.000111 0.011205 -0.000400 -0.009484
5 H -0.053427 0.000111 -0.009484 0.011204 -0.000400 -0.009483
6 C -0.003248 0.413132 0.011206 0.493286 -0.053438 0.011203
7 C 4.863297 0.011205 0.413129 0.493335 -0.053433 0.011204
8 H 0.011205 0.589704 -0.000400 -0.053433 -0.009483 -0.000400
9 H 0.413129 -0.000400 0.589726 -0.053435 -0.009486 -0.000400
10 C 0.493335 -0.053433 -0.053435 4.863304 0.413131 -0.001510
11 H -0.053433 -0.009483 -0.009486 0.413131 0.589716 0.000111
12 H 0.011204 -0.000400 -0.000400 -0.001510 0.000111 0.589708
Mulliken charges:
1
1 C -0.102781
2 C -0.102787
3 C -0.102787
4 H 0.102780
5 H 0.102788
6 C -0.102789
7 C -0.102786
8 H 0.102787
9 H 0.102777
10 C -0.102771
11 H 0.102781
12 H 0.102787
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000007
2 C -0.000007
3 C 0.000001
6 C -0.000002
7 C -0.000009
10 C 0.000010
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0000 Tot= 0.0001
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= -0.0000 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0001
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9320 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0001 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0000
N-N= 2.029401753851D+02 E-N=-9.442039051515D+02 KE= 2.308742462930D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:08:30 2025, MaxMem= 1703936000 cpu: 0.8 elap: 0.1
(Enter /home/netweb/gaussian/g16/l9999.exe)
Unable to Open any file for archive entry.
1\1\GINC-NODE5\FOpt\RPBEPBE\def2TZVP\C6H6\NETWEB\25-Aug-2025\0\\#PBEPB
E/def2tzvp opt freq=numer\\Title Card Required\\0,1\C,9.5787809578,9.4
378978816,8.401216659\C,8.389204191,9.4148348014,9.1343848892\C,10.808
7759819,9.4044659417,9.0638969104\H,7.4284075503,9.440936873,8.6166792
267\H,11.7379907352,9.4224663428,8.4911351437\C,8.4295946358,9.3583660
375,10.5301976513\C,10.849145078,9.3479968112,10.4597278242\H,7.500336
8058,9.3403391493,11.1028864931\H,11.8100092827,9.3218696658,10.977320
8927\C,9.6596057835,9.3249477681,11.1928632535\H,9.6911459219,9.280858
1061,12.283230127\H,9.5472030763,9.4820206215,7.3108609293\\Version=EM
64L-G16RevC.01\State=1-A\HF=-232.0190833\RMSD=5.640e-09\RMSF=8.265e-05
\Dipole=-0.0000037,-0.0000053,-0.0000246\Quadrupole=1.9205939,-3.83227
97,1.9116858,-0.0314025,-0.001528,-0.2318548\PG=C01 [X(C6H6)]\\@
The archive entry for this job was punched.
THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE
REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS
ARE IMMORTAL.
-- WALTER LIPPMANN
Leave Link 9999 at Mon Aug 25 12:08:30 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
Job cpu time: 0 days 0 hours 4 minutes 10.4 seconds.
Elapsed time: 0 days 0 hours 0 minutes 39.4 seconds.
File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 16 at Mon Aug 25 12:08:30 2025.
(Enter /home/netweb/gaussian/g16/l1.exe)
Link1: Proceeding to internal job step number 2.
---------------------------------------------------------------------
#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBEPBE/def2TZVP Freq
---------------------------------------------------------------------
1/10=4,29=7,30=1,38=11,40=1/1,6,3;
2/12=2,40=1/2;
3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=1,74=1009,116=1/1,2,3;
4/5=101,69=2/1;
5/5=2,38=6,98=1/2;
6/7=2,8=2,9=2,10=2,12=2,28=1/1;
7//1,2,3,16;
1/38=10/6(3);
7/8=1,25=1,44=-1/16;
1/10=4,30=1,38=10/3;
99//99;
3/5=44,7=101,11=2,14=-2,25=1,30=1,70=5,71=1,74=1009,116=1/1,2,3;
4/5=5,16=3,69=2/1;
5/5=2,38=5,98=1/2;
6/7=2,8=2,9=2,10=2,12=2,28=1/1;
7/7=1/1,2,3,16;
1/38=10/6(-5);
7/8=1,25=1,44=-1/16;
1/10=4,30=1,38=10/3;
99//99;
Leave Link 1 at Mon Aug 25 12:08:30 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l101.exe)
Structure from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file. (old form).
C,0,9.5787809578,9.4378978816,8.401216659
C,0,8.389204191,9.4148348014,9.1343848892
C,0,10.8087759819,9.4044659417,9.0638969104
H,0,7.4284075503,9.440936873,8.6166792267
H,0,11.7379907352,9.4224663428,8.4911351437
C,0,8.4295946358,9.3583660375,10.5301976513
C,0,10.849145078,9.3479968112,10.4597278242
H,0,7.5003368058,9.3403391493,11.1028864931
H,0,11.8100092827,9.3218696658,10.9773208927
C,0,9.6596057835,9.3249477681,11.1928632535
H,0,9.6911459219,9.2808581061,12.283230127
H,0,9.5472030763,9.4820206215,7.3108609293
Recover connectivity data from disk.
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 12 NQM= 12 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 1 1 12 12 1 1 12
AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000
NucSpn= 0 0 0 1 1 0 0 1 1 0
AtZEff= 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000
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 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000
Atom 11 12
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= 1.0000000 1.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Mon Aug 25 12:08:31 2025, MaxMem= 1703936000 cpu: 2.0 elap: 0.3
(Enter /home/netweb/gaussian/g16/l106.exe)
Numerical evaluation of force-constants.
Nuclear step= 0.001000 Angstroms, electric field step= 0.000333 atomic units, NStep=1.
Leave Link 106 at Mon Aug 25 12:08:31 2025, MaxMem= 1703936000 cpu: 0.0 elap: 0.0
(Enter /home/netweb/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3976 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.3976 calculate D2E/DX2 analytically !
! R3 R(1,12) 1.0917 calculate D2E/DX2 analytically !
! R4 R(2,4) 1.0917 calculate D2E/DX2 analytically !
! R5 R(2,6) 1.3975 calculate D2E/DX2 analytically !
! R6 R(3,5) 1.0917 calculate D2E/DX2 analytically !
! R7 R(3,7) 1.3976 calculate D2E/DX2 analytically !
! R8 R(6,8) 1.0917 calculate D2E/DX2 analytically !
! R9 R(6,10) 1.3976 calculate D2E/DX2 analytically !
! R10 R(7,9) 1.0917 calculate D2E/DX2 analytically !
! R11 R(7,10) 1.3975 calculate D2E/DX2 analytically !
! R12 R(10,11) 1.0917 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 119.9989 calculate D2E/DX2 analytically !
! A2 A(2,1,12) 120.0004 calculate D2E/DX2 analytically !
! A3 A(3,1,12) 120.0007 calculate D2E/DX2 analytically !
! A4 A(1,2,4) 119.9962 calculate D2E/DX2 analytically !
! A5 A(1,2,6) 120.0018 calculate D2E/DX2 analytically !
! A6 A(4,2,6) 120.0021 calculate D2E/DX2 analytically !
! A7 A(1,3,5) 119.9962 calculate D2E/DX2 analytically !
! A8 A(1,3,7) 119.9984 calculate D2E/DX2 analytically !
! A9 A(5,3,7) 120.0054 calculate D2E/DX2 analytically !
! A10 A(2,6,8) 120.0001 calculate D2E/DX2 analytically !
! A11 A(2,6,10) 119.9984 calculate D2E/DX2 analytically !
! A12 A(8,6,10) 120.0015 calculate D2E/DX2 analytically !
! A13 A(3,7,9) 119.9943 calculate D2E/DX2 analytically !
! A14 A(3,7,10) 120.0023 calculate D2E/DX2 analytically !
! A15 A(9,7,10) 120.0034 calculate D2E/DX2 analytically !
! A16 A(6,10,7) 120.0002 calculate D2E/DX2 analytically !
! A17 A(6,10,11) 119.9978 calculate D2E/DX2 analytically !
! A18 A(7,10,11) 120.002 calculate D2E/DX2 analytically !
! D1 D(3,1,2,4) -179.9991 calculate D2E/DX2 analytically !
! D2 D(3,1,2,6) 0.0012 calculate D2E/DX2 analytically !
! D3 D(12,1,2,4) 0.0004 calculate D2E/DX2 analytically !
! D4 D(12,1,2,6) -179.9993 calculate D2E/DX2 analytically !
! D5 D(2,1,3,5) 179.9989 calculate D2E/DX2 analytically !
! D6 D(2,1,3,7) -0.0012 calculate D2E/DX2 analytically !
! D7 D(12,1,3,5) -0.0006 calculate D2E/DX2 analytically !
! D8 D(12,1,3,7) 179.9993 calculate D2E/DX2 analytically !
! D9 D(1,2,6,8) -179.9993 calculate D2E/DX2 analytically !
! D10 D(1,2,6,10) -0.0005 calculate D2E/DX2 analytically !
! D11 D(4,2,6,8) 0.001 calculate D2E/DX2 analytically !
! D12 D(4,2,6,10) 179.9997 calculate D2E/DX2 analytically !
! D13 D(1,3,7,9) 179.9992 calculate D2E/DX2 analytically !
! D14 D(1,3,7,10) 0.0006 calculate D2E/DX2 analytically !
! D15 D(5,3,7,9) -0.001 calculate D2E/DX2 analytically !
! D16 D(5,3,7,10) -179.9996 calculate D2E/DX2 analytically !
! D17 D(2,6,10,7) -0.0001 calculate D2E/DX2 analytically !
! D18 D(2,6,10,11) 179.9987 calculate D2E/DX2 analytically !
! D19 D(8,6,10,7) 179.9986 calculate D2E/DX2 analytically !
! D20 D(8,6,10,11) -0.0026 calculate D2E/DX2 analytically !
! D21 D(3,7,10,6) 0.0001 calculate D2E/DX2 analytically !
! D22 D(3,7,10,11) -179.9987 calculate D2E/DX2 analytically !
! D23 D(9,7,10,6) -179.9985 calculate D2E/DX2 analytically !
! D24 D(9,7,10,11) 0.0027 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 Mon Aug 25 12:08:31 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 9.578781 9.437898 8.401217
2 6 0 8.389204 9.414835 9.134385
3 6 0 10.808776 9.404466 9.063897
4 1 0 7.428408 9.440937 8.616679
5 1 0 11.737991 9.422466 8.491135
6 6 0 8.429595 9.358366 10.530198
7 6 0 10.849145 9.347997 10.459728
8 1 0 7.500337 9.340339 11.102886
9 1 0 11.810009 9.321870 10.977321
10 6 0 9.659606 9.324948 11.192863
11 1 0 9.691146 9.280858 12.283230
12 1 0 9.547203 9.482021 7.310861
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.397555 0.000000
3 C 1.397552 2.420621 0.000000
4 H 2.161143 1.091710 3.410018 0.000000
5 H 2.161136 3.410015 1.091705 4.311451 0.000000
6 C 2.420643 1.397538 2.795115 2.161191 3.886820
7 C 2.420615 2.795051 1.397556 3.886761 2.161238
8 H 3.410054 2.161165 3.886819 2.489281 4.978524
9 H 3.410008 3.886768 2.161130 4.978478 2.489262
10 C 2.795099 2.420606 2.420622 3.410047 3.410063
11 H 3.886813 3.410019 3.410056 4.311520 4.311567
12 H 1.091705 2.161184 2.161184 2.489205 2.489206
6 7 8 9 10
6 C 0.000000
7 C 2.420599 0.000000
8 H 1.091704 3.410019 0.000000
9 H 3.410052 1.091717 4.311541 0.000000
10 C 1.397559 1.397506 2.161198 2.161181 0.000000
11 H 2.161167 2.161164 2.489256 2.489310 1.091714
12 H 3.410054 3.410041 4.311519 4.311481 3.886804
11 12
11 H 0.000000
12 H 4.978518 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
Full point group C1 NOp 1
RotChk: IX=2 Diff= 3.35D-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 1.227401 0.668312 0.000007
2 6 0 0.034908 1.397092 -0.000004
3 6 0 1.192481 -0.728803 -0.000003
4 1 0 0.062239 2.488460 -0.000011
5 1 0 2.124028 -1.298047 -0.000012
6 6 0 -1.192486 0.728798 0.000000
7 6 0 -0.034939 -1.397086 0.000001
8 1 0 -2.123989 1.298113 -0.000021
9 1 0 -0.062140 -2.488464 -0.000021
10 6 0 -1.227386 -0.668325 0.000003
11 1 0 -2.186194 -1.190366 0.000028
12 1 0 2.186183 1.190382 0.000016
---------------------------------------------------------------------
Rotational constants (GHZ): 5.6754740 5.6753275 2.8377004
Leave Link 202 at Mon Aug 25 12:08:31 2025, MaxMem= 1703936000 cpu: 0.0 elap: 0.0
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 252 symmetry adapted cartesian basis functions of A symmetry.
There are 222 symmetry adapted basis functions of A symmetry.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401753851 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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.
Leave Link 301 at Mon Aug 25 12:08:31 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:08:31 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:08:31 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.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 Mon Aug 25 12:08:31 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315043497.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397436481 LenY= 1397372536
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083288326
DIIS: error= 5.77D-09 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083288326 IErMin= 1 ErrMin= 5.77D-09
ErrMax= 5.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-15 BMatP= 3.90D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.87D-10 MaxDP=1.34D-08 OVMax= 4.62D-08
SCF Done: E(RPBE-PBE) = -232.019083288 A.U. after 1 cycles
NFock= 1 Conv=0.69D-09 -V/T= 2.0050
KE= 2.308742469644D+02 PE=-9.442039058229D+02 EE= 2.783704001851D+02
Leave Link 502 at Mon Aug 25 12:08:34 2025, MaxMem= 1703936000 cpu: 19.1 elap: 2.8
(Enter /home/netweb/gaussian/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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47352
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58783 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76915 2.82068 2.92452 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56280 3.65533 3.65747 3.65749 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11973 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55123
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0000 Tot= 0.0001
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= -0.0000 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0001
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9320 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0001 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0000
N-N= 2.029401753851D+02 E-N=-9.442039078713D+02 KE= 2.308742469644D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:08:34 2025, MaxMem= 1703936000 cpu: 0.8 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:08:34 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:08:34 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:08:40 2025, MaxMem= 1703936000 cpu: 49.4 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.98001455D-05 1.41665418D-05-6.38584538D-06
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000008541 -0.000009320 0.000212586
2 6 0.000173866 -0.000003520 0.000081437
3 6 -0.000198535 -0.000002156 0.000095063
4 1 -0.000023620 0.000000547 -0.000006847
5 1 0.000026782 0.000000281 -0.000005091
6 6 0.000186714 0.000001759 -0.000105035
7 6 -0.000131957 0.000003859 -0.000117527
8 1 -0.000021442 0.000000374 0.000015232
9 1 0.000013779 0.000000188 0.000016749
10 6 -0.000037021 0.000009231 -0.000181510
11 1 0.000004293 -0.000002015 0.000020987
12 1 -0.000001400 0.000000770 -0.000026042
-------------------------------------------------------------------
Cartesian Forces: Max 0.000212586 RMS 0.000082643
Leave Link 716 at Mon Aug 25 12:08:40 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
At 1st pt F.D. properties file 721 does not exist.
At 1st pt F.D. properties file 722 does not exist.
D2Numr ... symmetry will be used.
Leave Link 106 at Mon Aug 25 12:08:41 2025, MaxMem= 1703936000 cpu: 0.3 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9262250243 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:08:41 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:08:41 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:08:41 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000270 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 0.000019 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:08:41 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081200359
DIIS: error= 3.12D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081200359 IErMin= 1 ErrMin= 3.12D-05
ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 5.66D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=6.37D-06 MaxDP=1.29D-04 OVMax= 3.09D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081637179 Delta-E= -0.000000436820 Rises=F Damp=F
DIIS: error= 2.48D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081637179 IErMin= 2 ErrMin= 2.48D-05
ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 5.66D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.178D+00 0.822D+00
Coeff: 0.178D+00 0.822D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.88D-06 MaxDP=9.75D-05 DE=-4.37D-07 OVMax= 3.08D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081552082 Delta-E= 0.000000085097 Rises=F Damp=F
DIIS: error= 4.08D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081637179 IErMin= 2 ErrMin= 2.48D-05
ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 7.77D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.326D-01 0.574D+00 0.393D+00
Coeff: 0.326D-01 0.574D+00 0.393D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-06 MaxDP=6.90D-05 DE= 8.51D-08 OVMax= 2.51D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081702566 Delta-E= -0.000000150484 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081702566 IErMin= 4 ErrMin= 1.06D-05
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 7.77D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.714D-02 0.279D+00 0.246D+00 0.468D+00
Coeff: 0.714D-02 0.279D+00 0.246D+00 0.468D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.48D-07 MaxDP=1.19D-05 DE=-1.50D-07 OVMax= 6.50D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081710377 Delta-E= -0.000000007811 Rises=F Damp=F
DIIS: error= 4.19D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081710377 IErMin= 5 ErrMin= 4.19D-06
ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 7.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.347D-03 0.117D+00 0.123D+00 0.341D+00 0.419D+00
Coeff: 0.347D-03 0.117D+00 0.123D+00 0.341D+00 0.419D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=4.00D-06 DE=-7.81D-09 OVMax= 2.14D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081712173 Delta-E= -0.000000001796 Rises=F Damp=F
DIIS: error= 4.20D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081712173 IErMin= 6 ErrMin= 4.20D-07
ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 1.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.561D-04 0.400D-01 0.453D-01 0.142D+00 0.199D+00 0.574D+00
Coeff: -0.561D-04 0.400D-01 0.453D-01 0.142D+00 0.199D+00 0.574D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.46D-08 MaxDP=5.50D-07 DE=-1.80D-09 OVMax= 2.18D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081712195 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 1.87D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081712195 IErMin= 7 ErrMin= 1.87D-07
ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.49D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.933D-04 0.131D-01 0.158D-01 0.531D-01 0.784D-01 0.339D+00
Coeff-Com: 0.500D+00
Coeff: -0.933D-04 0.131D-01 0.158D-01 0.531D-01 0.784D-01 0.339D+00
Coeff: 0.500D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.11D-09 MaxDP=1.84D-07 DE=-2.15D-11 OVMax= 8.29D-07
SCF Done: E(RPBE-PBE) = -232.019081712 A.U. after 7 cycles
NFock= 7 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308732963638D+02 PE=-9.441751582116D+02 EE= 2.783565551113D+02
Leave Link 502 at Mon Aug 25 12:08:51 2025, MaxMem= 1703936000 cpu: 60.1 elap: 10.4
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88857 -9.88822 -9.88820
Alpha occ. eigenvalues -- -9.88804 -0.77684 -0.67487 -0.67479 -0.54242
Alpha occ. eigenvalues -- -0.54231 -0.47139 -0.40924 -0.39842 -0.37378
Alpha occ. eigenvalues -- -0.37366 -0.33131 -0.30095 -0.30073 -0.23117
Alpha occ. eigenvalues -- -0.23110
Alpha virt. eigenvalues -- -0.04284 -0.04272 0.02458 0.05923 0.05927
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09831 0.10925 0.13260
Alpha virt. eigenvalues -- 0.18625 0.19076 0.19262 0.19268 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22759 0.23508 0.23525
Alpha virt. eigenvalues -- 0.29138 0.30230 0.30232 0.32485 0.32493
Alpha virt. eigenvalues -- 0.34412 0.37527 0.38258 0.38267 0.40577
Alpha virt. eigenvalues -- 0.40582 0.41510 0.42037 0.43476 0.44867
Alpha virt. eigenvalues -- 0.44879 0.47006 0.47048 0.47064 0.60297
Alpha virt. eigenvalues -- 0.60791 0.60794 0.62352 0.63151 0.69716
Alpha virt. eigenvalues -- 0.69731 0.72441 0.72443 0.74350 0.78885
Alpha virt. eigenvalues -- 0.78889 0.80646 0.84644 0.85456 0.95146
Alpha virt. eigenvalues -- 0.95152 0.97059 0.97060 0.99728 0.99732
Alpha virt. eigenvalues -- 1.10972 1.12068 1.12074 1.15390 1.15402
Alpha virt. eigenvalues -- 1.16281 1.16291 1.19441 1.19449 1.22656
Alpha virt. eigenvalues -- 1.31399 1.32192 1.32464 1.39839 1.39853
Alpha virt. eigenvalues -- 1.41723 1.41726 1.42528 1.42535 1.53860
Alpha virt. eigenvalues -- 1.55701 1.59913 1.60028 1.60031 1.60793
Alpha virt. eigenvalues -- 1.62410 1.62417 1.63295 1.63339 1.68963
Alpha virt. eigenvalues -- 1.77242 1.82834 1.82847 1.95458 1.95467
Alpha virt. eigenvalues -- 1.99775 2.00084 2.01015 2.01023 2.07645
Alpha virt. eigenvalues -- 2.07689 2.14667 2.15886 2.15902 2.23904
Alpha virt. eigenvalues -- 2.37488 2.41498 2.41500 2.47343 2.47348
Alpha virt. eigenvalues -- 2.47480 2.48554 2.50352 2.56341 2.56352
Alpha virt. eigenvalues -- 2.58606 2.58769 2.58783 2.59090 2.59101
Alpha virt. eigenvalues -- 2.66198 2.66875 2.66892 2.71783 2.72397
Alpha virt. eigenvalues -- 2.72412 2.75946 2.76026 2.76048 2.76913
Alpha virt. eigenvalues -- 2.76931 2.82064 2.92465 3.02186 3.02210
Alpha virt. eigenvalues -- 3.02796 3.02822 3.04470 3.04476 3.05518
Alpha virt. eigenvalues -- 3.05535 3.10561 3.12821 3.12837 3.16040
Alpha virt. eigenvalues -- 3.16491 3.16525 3.22895 3.26411 3.27719
Alpha virt. eigenvalues -- 3.27732 3.31069 3.35686 3.36431 3.36465
Alpha virt. eigenvalues -- 3.40965 3.42665 3.42666 3.50129 3.56262
Alpha virt. eigenvalues -- 3.56287 3.65506 3.65699 3.65755 3.70074
Alpha virt. eigenvalues -- 3.77676 3.89679 3.89708 3.95947 3.96434
Alpha virt. eigenvalues -- 3.96461 4.01027 4.09621 4.09671 4.10112
Alpha virt. eigenvalues -- 4.11902 4.11981 4.17170 4.17221 4.18678
Alpha virt. eigenvalues -- 4.18718 4.51710 4.54940 4.54979 4.55093
Alpha virt. eigenvalues -- 4.71439 4.71457 4.78427 4.78475 5.07331
Alpha virt. eigenvalues -- 5.07333 5.16928 5.18843 5.30108 5.52030
Alpha virt. eigenvalues -- 21.60837 22.24797 22.24885 22.33897 22.33979
Alpha virt. eigenvalues -- 22.74899
Electronic spatial extent (au): <R**2>= 461.0313
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0003 Y= 0.0003 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9901 YY= -31.9948 ZZ= -39.7461
XY= 0.0038 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5869 YY= 2.5822 ZZ= -5.1691
XY= 0.0038 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0097 YYY= -0.0026 ZZZ= -0.0000 XYY= -0.0018
XXY= 0.0104 XXZ= 0.0000 XZZ= -0.0053 YZZ= -0.0013
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9718 YYYY= -276.9398 ZZZZ= -47.0673 XXXY= 0.0161
XXXZ= -0.0001 YYYX= 0.0069 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3159 XXZZ= -64.2101 YYZZ= -64.2014
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0015
N-N= 2.029262250243D+02 E-N=-9.441751311207D+02 KE= 2.308732963638D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:08:51 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:08:52 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:08:52 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:08:58 2025, MaxMem= 1703936000 cpu: 48.9 elap: 6.1
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.34638846D-04 1.36743838D-04-6.33337362D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001482232 -0.000158163 -0.000000713
2 6 0.000510353 -0.000417746 0.000000715
3 6 0.000046437 0.000196689 0.000000590
4 1 -0.000012982 0.000029719 0.000000142
5 1 0.000010286 -0.000073005 0.000000222
6 6 0.000281881 -0.000087088 -0.000001452
7 6 -0.000002476 0.000226405 -0.000001596
8 1 -0.000017479 0.000017852 0.000000870
9 1 -0.000000310 -0.000013931 0.000000938
10 6 0.000170091 0.000069322 0.000001713
11 1 -0.000017376 -0.000014973 -0.000001145
12 1 0.000513807 0.000224920 -0.000000283
-------------------------------------------------------------------
Cartesian Forces: Max 0.001482232 RMS 0.000297784
Leave Link 716 at Mon Aug 25 12:08:58 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 1 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:08:58 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9541338184 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:08:58 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:08:58 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:08:58 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000270 -0.000000 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000019 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:08:58 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081902490
DIIS: error= 3.14D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081902490 IErMin= 1 ErrMin= 3.14D-05
ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 5.66D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=6.38D-06 MaxDP=1.30D-04 OVMax= 3.10D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082339676 Delta-E= -0.000000437186 Rises=F Damp=F
DIIS: error= 2.47D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082339676 IErMin= 2 ErrMin= 2.47D-05
ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 5.66D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.178D+00 0.822D+00
Coeff: 0.178D+00 0.822D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.88D-06 MaxDP=9.74D-05 DE=-4.37D-07 OVMax= 3.08D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082254728 Delta-E= 0.000000084948 Rises=F Damp=F
DIIS: error= 4.02D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082339676 IErMin= 2 ErrMin= 2.47D-05
ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 7.78D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.326D-01 0.574D+00 0.393D+00
Coeff: 0.326D-01 0.574D+00 0.393D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-06 MaxDP=6.89D-05 DE= 8.49D-08 OVMax= 2.50D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082405046 Delta-E= -0.000000150318 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082405046 IErMin= 4 ErrMin= 1.06D-05
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 7.78D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.715D-02 0.279D+00 0.247D+00 0.467D+00
Coeff: 0.715D-02 0.279D+00 0.247D+00 0.467D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.49D-07 MaxDP=1.19D-05 DE=-1.50D-07 OVMax= 6.53D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082412925 Delta-E= -0.000000007880 Rises=F Damp=F
DIIS: error= 4.10D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082412925 IErMin= 5 ErrMin= 4.10D-06
ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 7.73D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.345D-03 0.117D+00 0.123D+00 0.340D+00 0.420D+00
Coeff: 0.345D-03 0.117D+00 0.123D+00 0.340D+00 0.420D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=3.99D-06 DE=-7.88D-09 OVMax= 2.12D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082414717 Delta-E= -0.000000001791 Rises=F Damp=F
DIIS: error= 4.19D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082414717 IErMin= 6 ErrMin= 4.19D-07
ErrMax= 4.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 1.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.562D-04 0.399D-01 0.453D-01 0.142D+00 0.199D+00 0.574D+00
Coeff: -0.562D-04 0.399D-01 0.453D-01 0.142D+00 0.199D+00 0.574D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.46D-08 MaxDP=5.40D-07 DE=-1.79D-09 OVMax= 2.18D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082414737 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 1.87D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082414737 IErMin= 7 ErrMin= 1.87D-07
ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.47D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.932D-04 0.131D-01 0.159D-01 0.531D-01 0.785D-01 0.340D+00
Coeff-Com: 0.500D+00
Coeff: -0.932D-04 0.131D-01 0.159D-01 0.531D-01 0.785D-01 0.340D+00
Coeff: 0.500D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.09D-09 MaxDP=1.79D-07 DE=-2.06D-11 OVMax= 8.27D-07
SCF Done: E(RPBE-PBE) = -232.019082415 A.U. after 7 cycles
NFock= 7 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308752032268D+02 PE=-9.442326692512D+02 EE= 2.783842497912D+02
Leave Link 502 at Mon Aug 25 12:09:09 2025, MaxMem= 1703936000 cpu: 60.0 elap: 10.3
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88853 -9.88818 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77698 -0.67492 -0.67483 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47141 -0.40910 -0.39850 -0.37376
Alpha occ. eigenvalues -- -0.37365 -0.33140 -0.30091 -0.30069 -0.23121
Alpha occ. eigenvalues -- -0.23113
Alpha virt. eigenvalues -- -0.04278 -0.04266 0.02449 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08585 0.08588 0.09845 0.10923 0.13258
Alpha virt. eigenvalues -- 0.18622 0.19075 0.19265 0.19271 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22757 0.23516 0.23534
Alpha virt. eigenvalues -- 0.29135 0.30230 0.30234 0.32493 0.32502
Alpha virt. eigenvalues -- 0.34414 0.37531 0.38247 0.38256 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41505 0.42036 0.43487 0.44870
Alpha virt. eigenvalues -- 0.44882 0.47014 0.47057 0.47076 0.60305
Alpha virt. eigenvalues -- 0.60795 0.60798 0.62382 0.63181 0.69726
Alpha virt. eigenvalues -- 0.69740 0.72440 0.72442 0.74357 0.78900
Alpha virt. eigenvalues -- 0.78904 0.80646 0.84642 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95157 0.97052 0.97055 0.99734 0.99739
Alpha virt. eigenvalues -- 1.10978 1.12081 1.12086 1.15394 1.15408
Alpha virt. eigenvalues -- 1.16300 1.16310 1.19458 1.19467 1.22673
Alpha virt. eigenvalues -- 1.31414 1.32210 1.32459 1.39857 1.39871
Alpha virt. eigenvalues -- 1.41722 1.41725 1.42538 1.42545 1.53882
Alpha virt. eigenvalues -- 1.55716 1.59902 1.60037 1.60040 1.60780
Alpha virt. eigenvalues -- 1.62424 1.62431 1.63315 1.63358 1.68969
Alpha virt. eigenvalues -- 1.77250 1.82818 1.82832 1.95443 1.95453
Alpha virt. eigenvalues -- 1.99778 2.00090 2.01007 2.01017 2.07673
Alpha virt. eigenvalues -- 2.07714 2.14669 2.15887 2.15904 2.23913
Alpha virt. eigenvalues -- 2.37486 2.41476 2.41478 2.47352 2.47359
Alpha virt. eigenvalues -- 2.47461 2.48574 2.50369 2.56356 2.56368
Alpha virt. eigenvalues -- 2.58600 2.58780 2.58795 2.59092 2.59101
Alpha virt. eigenvalues -- 2.66218 2.66894 2.66911 2.71779 2.72404
Alpha virt. eigenvalues -- 2.72418 2.75953 2.76015 2.76036 2.76898
Alpha virt. eigenvalues -- 2.76917 2.82072 2.92439 3.02177 3.02201
Alpha virt. eigenvalues -- 3.02796 3.02822 3.04459 3.04465 3.05551
Alpha virt. eigenvalues -- 3.05569 3.10549 3.12840 3.12857 3.16041
Alpha virt. eigenvalues -- 3.16510 3.16548 3.22912 3.26424 3.27737
Alpha virt. eigenvalues -- 3.27747 3.31118 3.35762 3.36434 3.36466
Alpha virt. eigenvalues -- 3.41003 3.42714 3.42715 3.50144 3.56271
Alpha virt. eigenvalues -- 3.56294 3.65560 3.65742 3.65795 3.70105
Alpha virt. eigenvalues -- 3.77622 3.89667 3.89697 3.95993 3.96479
Alpha virt. eigenvalues -- 3.96508 4.01050 4.09682 4.09735 4.10135
Alpha virt. eigenvalues -- 4.11959 4.12044 4.17232 4.17279 4.18737
Alpha virt. eigenvalues -- 4.18780 4.51794 4.54949 4.54986 4.55154
Alpha virt. eigenvalues -- 4.71458 4.71476 4.78444 4.78493 5.07402
Alpha virt. eigenvalues -- 5.07406 5.16933 5.18903 5.30146 5.51976
Alpha virt. eigenvalues -- 21.60752 22.24870 22.24964 22.33974 22.34068
Alpha virt. eigenvalues -- 22.74974
Electronic spatial extent (au): <R**2>= 460.9281
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= -0.0003 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9966 YY= -31.9935 ZZ= -39.7435
XY= -0.0040 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5812 YY= 2.5844 ZZ= -5.1656
XY= -0.0040 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0102 YYY= 0.0033 ZZZ= -0.0000 XYY= 0.0028
XXY= -0.0100 XXZ= 0.0000 XZZ= 0.0051 YZZ= 0.0012
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.8924 YYYY= -276.9260 ZZZZ= -47.0585 XXXY= -0.0174
XXXZ= -0.0001 YYYX= -0.0073 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3059 XXZZ= -64.1896 YYZZ= -64.1962
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0015
N-N= 2.029541338184D+02 E-N=-9.442326963942D+02 KE= 2.308752032268D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:09:09 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:09:09 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:09:09 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:09:15 2025, MaxMem= 1703936000 cpu: 48.8 elap: 6.1
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-9.68161199D-05-1.09132123D-04-6.34245104D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001110492 -0.000053610 -0.000000698
2 6 -0.000500670 0.000035734 0.000000707
3 6 -0.000395660 0.000071720 0.000000591
4 1 0.000003825 0.000018616 0.000000143
5 1 0.000023048 0.000029824 0.000000223
6 6 0.000074274 -0.000150891 -0.000001454
7 6 0.000092811 0.000115339 -0.000001597
8 1 -0.000029068 0.000006633 0.000000870
9 1 -0.000017057 -0.000025776 0.000000938
10 6 0.000120478 0.000161269 0.000001712
11 1 -0.000016287 -0.000011753 -0.000001145
12 1 -0.000466188 -0.000197106 -0.000000290
-------------------------------------------------------------------
Cartesian Forces: Max 0.001110492 RMS 0.000235741
Leave Link 716 at Mon Aug 25 12:09:15 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 1 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:09:15 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9325834679 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:09:15 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:09:15 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:09:16 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000270 0.000000
Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:09:16 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081343322
DIIS: error= 3.75D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081343322 IErMin= 1 ErrMin= 3.75D-05
ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 6.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=7.89D-06 MaxDP=1.53D-04 OVMax= 4.31D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081813467 Delta-E= -0.000000470145 Rises=F Damp=F
DIIS: error= 2.72D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081813467 IErMin= 2 ErrMin= 2.72D-05
ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 6.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.228D+00 0.772D+00
Coeff: 0.228D+00 0.772D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.37D-06 MaxDP=1.07D-04 DE=-4.70D-07 OVMax= 3.71D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081685922 Delta-E= 0.000000127545 Rises=F Damp=F
DIIS: error= 5.80D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081813467 IErMin= 2 ErrMin= 2.72D-05
ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.388D-01 0.564D+00 0.397D+00
Coeff: 0.388D-01 0.564D+00 0.397D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.79D-06 MaxDP=7.26D-05 DE= 1.28D-07 OVMax= 2.87D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081917197 Delta-E= -0.000000231274 Rises=F Damp=F
DIIS: error= 1.66D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081917197 IErMin= 4 ErrMin= 1.66D-05
ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.821D-02 0.278D+00 0.253D+00 0.461D+00
Coeff: 0.821D-02 0.278D+00 0.253D+00 0.461D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.27D-07 MaxDP=1.48D-05 DE=-2.31D-07 OVMax= 7.55D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081930183 Delta-E= -0.000000012986 Rises=F Damp=F
DIIS: error= 4.42D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081930183 IErMin= 5 ErrMin= 4.42D-06
ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 1.21D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.824D-03 0.116D+00 0.125D+00 0.323D+00 0.436D+00
Coeff: 0.824D-03 0.116D+00 0.125D+00 0.323D+00 0.436D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.36D-07 MaxDP=5.32D-06 DE=-1.30D-08 OVMax= 1.84D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081932249 Delta-E= -0.000000002066 Rises=F Damp=F
DIIS: error= 3.24D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081932249 IErMin= 6 ErrMin= 3.24D-07
ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.562D-04 0.279D-01 0.336D-01 0.990D-01 0.159D+00 0.680D+00
Coeff: -0.562D-04 0.279D-01 0.336D-01 0.990D-01 0.159D+00 0.680D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.42D-08 MaxDP=5.13D-07 DE=-2.07D-09 OVMax= 1.49D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081932263 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 1.59D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081932263 IErMin= 7 ErrMin= 1.59D-07
ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 1.44D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.769D-04 0.122D-01 0.153D-01 0.466D-01 0.781D-01 0.402D+00
Coeff-Com: 0.446D+00
Coeff: -0.769D-04 0.122D-01 0.153D-01 0.466D-01 0.781D-01 0.402D+00
Coeff: 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.99D-09 MaxDP=1.52D-07 DE=-1.42D-11 OVMax= 5.76D-07
SCF Done: E(RPBE-PBE) = -232.019081932 A.U. after 7 cycles
NFock= 7 Conv=0.60D-08 -V/T= 2.0050
KE= 2.308737315089D+02 PE=-9.441882698293D+02 EE= 2.783628729202D+02
Leave Link 502 at Mon Aug 25 12:09:26 2025, MaxMem= 1703936000 cpu: 60.8 elap: 10.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88871 -9.88859 -9.88855 -9.88822 -9.88818
Alpha occ. eigenvalues -- -9.88802 -0.77687 -0.67491 -0.67476 -0.54242
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40921 -0.39844 -0.37378
Alpha occ. eigenvalues -- -0.37365 -0.33133 -0.30094 -0.30072 -0.23121
Alpha occ. eigenvalues -- -0.23107
Alpha virt. eigenvalues -- -0.04285 -0.04268 0.02456 0.05922 0.05925
Alpha virt. eigenvalues -- 0.08585 0.08587 0.09835 0.10925 0.13259
Alpha virt. eigenvalues -- 0.18625 0.19076 0.19260 0.19271 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22755 0.22759 0.23507 0.23530
Alpha virt. eigenvalues -- 0.29137 0.30229 0.30234 0.32483 0.32499
Alpha virt. eigenvalues -- 0.34412 0.37528 0.38257 0.38262 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41509 0.42037 0.43478 0.44862
Alpha virt. eigenvalues -- 0.44885 0.47008 0.47046 0.47071 0.60299
Alpha virt. eigenvalues -- 0.60792 0.60796 0.62359 0.63158 0.69722
Alpha virt. eigenvalues -- 0.69730 0.72440 0.72443 0.74351 0.78888
Alpha virt. eigenvalues -- 0.78892 0.80646 0.84644 0.85454 0.95145
Alpha virt. eigenvalues -- 0.95156 0.97056 0.97060 0.99728 0.99735
Alpha virt. eigenvalues -- 1.10974 1.12070 1.12077 1.15387 1.15407
Alpha virt. eigenvalues -- 1.16287 1.16294 1.19444 1.19454 1.22660
Alpha virt. eigenvalues -- 1.31403 1.32196 1.32463 1.39844 1.39856
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42531 1.42537 1.53865
Alpha virt. eigenvalues -- 1.55705 1.59910 1.60030 1.60033 1.60790
Alpha virt. eigenvalues -- 1.62412 1.62422 1.63308 1.63335 1.68964
Alpha virt. eigenvalues -- 1.77244 1.82834 1.82840 1.95452 1.95466
Alpha virt. eigenvalues -- 1.99776 2.00085 2.01009 2.01026 2.07658
Alpha virt. eigenvalues -- 2.07688 2.14667 2.15883 2.15906 2.23906
Alpha virt. eigenvalues -- 2.37487 2.41492 2.41496 2.47346 2.47350
Alpha virt. eigenvalues -- 2.47475 2.48559 2.50356 2.56347 2.56353
Alpha virt. eigenvalues -- 2.58605 2.58772 2.58786 2.59091 2.59101
Alpha virt. eigenvalues -- 2.66202 2.66882 2.66895 2.71782 2.72400
Alpha virt. eigenvalues -- 2.72412 2.75947 2.76028 2.76040 2.76908
Alpha virt. eigenvalues -- 2.76929 2.82066 2.92459 3.02186 3.02206
Alpha virt. eigenvalues -- 3.02802 3.02816 3.04469 3.04472 3.05525
Alpha virt. eigenvalues -- 3.05543 3.10558 3.12818 3.12849 3.16041
Alpha virt. eigenvalues -- 3.16483 3.16542 3.22899 3.26414 3.27721
Alpha virt. eigenvalues -- 3.27737 3.31080 3.35703 3.36439 3.36458
Alpha virt. eigenvalues -- 3.40973 3.42676 3.42677 3.50133 3.56270
Alpha virt. eigenvalues -- 3.56283 3.65519 3.65711 3.65763 3.70081
Alpha virt. eigenvalues -- 3.77664 3.89677 3.89704 3.95957 3.96436
Alpha virt. eigenvalues -- 3.96480 4.01032 4.09615 4.09705 4.10117
Alpha virt. eigenvalues -- 4.11910 4.12000 4.17192 4.17229 4.18673
Alpha virt. eigenvalues -- 4.18749 4.51729 4.54949 4.54973 4.55107
Alpha virt. eigenvalues -- 4.71442 4.71462 4.78430 4.78480 5.07346
Alpha virt. eigenvalues -- 5.07351 5.16929 5.18857 5.30117 5.52017
Alpha virt. eigenvalues -- 21.60818 22.24794 22.24922 22.33879 22.34035
Alpha virt. eigenvalues -- 22.74916
Electronic spatial extent (au): <R**2>= 461.0078
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= -0.0001 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9907 YY= -31.9955 ZZ= -39.7455
XY= 0.0015 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5865 YY= 2.5817 ZZ= -5.1683
XY= 0.0015 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0087 YYY= -0.0202 ZZZ= -0.0000 XYY= -0.0006
XXY= -0.0009 XXZ= 0.0000 XZZ= -0.0013 YZZ= -0.0036
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9004 YYYY= -276.9903 ZZZZ= -47.0653 XXXY= -0.0088
XXXZ= -0.0001 YYYX= -0.0135 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3135 XXZZ= -64.2006 YYZZ= -64.2050
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0039
N-N= 2.029325834679D+02 E-N=-9.441882471282D+02 KE= 2.308737315089D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:09:26 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:09:27 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:09:27 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:09:33 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.41972324D-04-2.82635272D-05-6.33554360D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000237986 -0.001330598 -0.000000710
2 6 -0.000115640 0.000135363 0.000000708
3 6 -0.000217756 0.000743467 0.000000596
4 1 -0.000054717 0.000047431 0.000000142
5 1 0.000020958 -0.000000413 0.000000222
6 6 0.000135897 -0.000223069 -0.000001453
7 6 0.000174780 0.000218180 -0.000001596
8 1 -0.000015673 0.000013160 0.000000870
9 1 -0.000004737 -0.000021504 0.000000938
10 6 0.000099366 0.000199415 0.000001713
11 1 -0.000018438 -0.000011829 -0.000001145
12 1 0.000233945 0.000230396 -0.000000285
-------------------------------------------------------------------
Cartesian Forces: Max 0.001330598 RMS 0.000277383
Leave Link 716 at Mon Aug 25 12:09:33 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 1 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:09:33 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9477800301 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:09:33 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:09:33 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:09:33 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000270 -0.000000
Rot= 1.000000 -0.000000 0.000000 0.000034 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:09:34 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081732974
DIIS: error= 3.74D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081732974 IErMin= 1 ErrMin= 3.74D-05
ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 6.10D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=7.91D-06 MaxDP=1.54D-04 OVMax= 4.33D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082203251 Delta-E= -0.000000470277 Rises=F Damp=F
DIIS: error= 2.66D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082203251 IErMin= 2 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 6.10D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.228D+00 0.772D+00
Coeff: 0.228D+00 0.772D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.37D-06 MaxDP=1.07D-04 DE=-4.70D-07 OVMax= 3.71D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082076323 Delta-E= 0.000000126929 Rises=F Damp=F
DIIS: error= 5.67D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082203251 IErMin= 2 ErrMin= 2.66D-05
ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.390D-01 0.564D+00 0.397D+00
Coeff: 0.390D-01 0.564D+00 0.397D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.79D-06 MaxDP=7.24D-05 DE= 1.27D-07 OVMax= 2.86D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082307312 Delta-E= -0.000000230989 Rises=F Damp=F
DIIS: error= 1.63D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082307312 IErMin= 4 ErrMin= 1.63D-05
ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.825D-02 0.278D+00 0.254D+00 0.461D+00
Coeff: 0.825D-02 0.278D+00 0.254D+00 0.461D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.29D-07 MaxDP=1.47D-05 DE=-2.31D-07 OVMax= 7.62D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082320378 Delta-E= -0.000000013067 Rises=F Damp=F
DIIS: error= 4.37D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082320378 IErMin= 5 ErrMin= 4.37D-06
ErrMax= 4.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.826D-03 0.116D+00 0.125D+00 0.322D+00 0.436D+00
Coeff: 0.826D-03 0.116D+00 0.125D+00 0.322D+00 0.436D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.36D-07 MaxDP=5.36D-06 DE=-1.31D-08 OVMax= 1.85D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082322452 Delta-E= -0.000000002074 Rises=F Damp=F
DIIS: error= 3.25D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082322452 IErMin= 6 ErrMin= 3.25D-07
ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 2.01D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-04 0.278D-01 0.336D-01 0.988D-01 0.159D+00 0.681D+00
Coeff: -0.567D-04 0.278D-01 0.336D-01 0.988D-01 0.159D+00 0.681D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.42D-08 MaxDP=5.15D-07 DE=-2.07D-09 OVMax= 1.49D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082322463 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 1.59D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082322463 IErMin= 7 ErrMin= 1.59D-07
ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.43D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.767D-04 0.122D-01 0.153D-01 0.464D-01 0.780D-01 0.401D+00
Coeff-Com: 0.447D+00
Coeff: -0.767D-04 0.122D-01 0.153D-01 0.464D-01 0.780D-01 0.401D+00
Coeff: 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.97D-09 MaxDP=1.50D-07 DE=-1.06D-11 OVMax= 5.64D-07
SCF Done: E(RPBE-PBE) = -232.019082322 A.U. after 7 cycles
NFock= 7 Conv=0.60D-08 -V/T= 2.0050
KE= 2.308747704572D+02 PE=-9.442195714048D+02 EE= 2.783779385949D+02
Leave Link 502 at Mon Aug 25 12:09:43 2025, MaxMem= 1703936000 cpu: 60.7 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88857 -9.88853 -9.88820 -9.88816
Alpha occ. eigenvalues -- -9.88800 -0.77694 -0.67494 -0.67479 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40913 -0.39848 -0.37377
Alpha occ. eigenvalues -- -0.37364 -0.33138 -0.30091 -0.30071 -0.23123
Alpha occ. eigenvalues -- -0.23109
Alpha virt. eigenvalues -- -0.04281 -0.04266 0.02451 0.05920 0.05923
Alpha virt. eigenvalues -- 0.08585 0.08587 0.09842 0.10924 0.13258
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19263 0.19272 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22758 0.23513 0.23534
Alpha virt. eigenvalues -- 0.29136 0.30230 0.30234 0.32488 0.32503
Alpha virt. eigenvalues -- 0.34413 0.37530 0.38251 0.38257 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41506 0.42036 0.43485 0.44864
Alpha virt. eigenvalues -- 0.44886 0.47012 0.47053 0.47075 0.60303
Alpha virt. eigenvalues -- 0.60794 0.60798 0.62375 0.63175 0.69726
Alpha virt. eigenvalues -- 0.69736 0.72440 0.72442 0.74355 0.78897
Alpha virt. eigenvalues -- 0.78901 0.80646 0.84643 0.85452 0.95147
Alpha virt. eigenvalues -- 0.95158 0.97053 0.97056 0.99731 0.99739
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12084 1.15390 1.15410
Alpha virt. eigenvalues -- 1.16298 1.16303 1.19454 1.19463 1.22669
Alpha virt. eigenvalues -- 1.31410 1.32206 1.32460 1.39854 1.39865
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42536 1.42542 1.53877
Alpha virt. eigenvalues -- 1.55712 1.59905 1.60035 1.60038 1.60783
Alpha virt. eigenvalues -- 1.62419 1.62429 1.63320 1.63344 1.68968
Alpha virt. eigenvalues -- 1.77248 1.82825 1.82832 1.95445 1.95457
Alpha virt. eigenvalues -- 1.99777 2.00089 2.01006 2.01021 2.07672
Alpha virt. eigenvalues -- 2.07703 2.14668 2.15885 2.15905 2.23911
Alpha virt. eigenvalues -- 2.37486 2.41481 2.41483 2.47352 2.47356
Alpha virt. eigenvalues -- 2.47464 2.48570 2.50365 2.56355 2.56362
Alpha virt. eigenvalues -- 2.58602 2.58780 2.58791 2.59091 2.59101
Alpha virt. eigenvalues -- 2.66214 2.66893 2.66904 2.71780 2.72405
Alpha virt. eigenvalues -- 2.72414 2.75951 2.76022 2.76034 2.76902
Alpha virt. eigenvalues -- 2.76920 2.82070 2.92445 3.02182 3.02200
Alpha virt. eigenvalues -- 3.02802 3.02816 3.04462 3.04467 3.05544
Alpha virt. eigenvalues -- 3.05561 3.10551 3.12830 3.12858 3.16041
Alpha virt. eigenvalues -- 3.16496 3.16552 3.22908 3.26421 3.27730
Alpha virt. eigenvalues -- 3.27747 3.31107 3.35745 3.36441 3.36458
Alpha virt. eigenvalues -- 3.40994 3.42703 3.42704 3.50141 3.56274
Alpha virt. eigenvalues -- 3.56287 3.65548 3.65732 3.65786 3.70098
Alpha virt. eigenvalues -- 3.77634 3.89672 3.89697 3.95983 3.96462
Alpha virt. eigenvalues -- 3.96504 4.01045 4.09652 4.09735 4.10130
Alpha virt. eigenvalues -- 4.11947 4.12028 4.17224 4.17263 4.18706
Alpha virt. eigenvalues -- 4.18781 4.51775 4.54955 4.54976 4.55140
Alpha virt. eigenvalues -- 4.71454 4.71472 4.78445 4.78484 5.07386
Alpha virt. eigenvalues -- 5.07390 5.16932 5.18889 5.30137 5.51988
Alpha virt. eigenvalues -- 21.60771 22.24839 22.24960 22.33929 22.34076
Alpha virt. eigenvalues -- 22.74957
Electronic spatial extent (au): <R**2>= 460.9516
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= 0.0001 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9961 YY= -31.9929 ZZ= -39.7441
XY= -0.0016 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5816 YY= 2.5848 ZZ= -5.1664
XY= -0.0016 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0082 YYY= 0.0209 ZZZ= -0.0000 XYY= 0.0016
XXY= 0.0013 XXZ= 0.0000 XZZ= 0.0012 YZZ= 0.0035
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9637 YYYY= -276.8756 ZZZZ= -47.0605 XXXY= 0.0076
XXXZ= -0.0001 YYYX= 0.0131 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3084 XXZZ= -64.1991 YYZZ= -64.1925
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0039
N-N= 2.029477800301D+02 E-N=-9.442195942438D+02 KE= 2.308747704572D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:09:44 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:09:44 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:09:44 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:09:50 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.02311975D-04 5.63391295D-05-6.34012188D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000133385 0.001126877 -0.000000701
2 6 0.000126753 -0.000518959 0.000000714
3 6 -0.000131588 -0.000479699 0.000000585
4 1 0.000045500 0.000000976 0.000000142
5 1 0.000012396 -0.000042817 0.000000223
6 6 0.000220485 -0.000014819 -0.000001453
7 6 -0.000084648 0.000123491 -0.000001597
8 1 -0.000030862 0.000011325 0.000000870
9 1 -0.000012634 -0.000018204 0.000000938
10 6 0.000191287 0.000031102 0.000001713
11 1 -0.000015223 -0.000014902 -0.000001145
12 1 -0.000188081 -0.000204373 -0.000000289
-------------------------------------------------------------------
Cartesian Forces: Max 0.001126877 RMS 0.000236438
Leave Link 716 at Mon Aug 25 12:09:50 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 1 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:09:50 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401648212 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:09:50 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:09:50 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:09:50 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000000 0.000270
Rot= 1.000000 -0.000037 0.000069 -0.000000 Ang= -0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:09:51 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082727147
DIIS: error= 3.90D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082727147 IErMin= 1 ErrMin= 3.90D-05
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.31D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083074103 Delta-E= -0.000000346957 Rises=F Damp=F
DIIS: error= 1.32D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083074103 IErMin= 2 ErrMin= 1.32D-06
ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.791D-04 0.100D+01
Coeff: -0.791D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.60D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083074286 Delta-E= -0.000000000183 Rises=F Damp=F
DIIS: error= 1.27D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083074286 IErMin= 3 ErrMin= 1.27D-06
ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.81D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.85D-06 DE=-1.83D-10 OVMax= 3.13D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083074415 Delta-E= -0.000000000129 Rises=F Damp=F
DIIS: error= 3.23D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083074415 IErMin= 4 ErrMin= 3.23D-07
ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 1.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.255D-04 0.103D+00 0.241D+00 0.656D+00
Coeff: -0.255D-04 0.103D+00 0.241D+00 0.656D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.73D-07 DE=-1.29D-10 OVMax= 6.58D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083074415 Delta-E= -0.000000000000 Rises=F Damp=F
DIIS: error= 5.08D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083074415 IErMin= 5 ErrMin= 5.08D-08
ErrMax= 5.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 5.56D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-04 0.196D-01 0.623D-01 0.251D+00 0.667D+00
Coeff: -0.109D-04 0.196D-01 0.623D-01 0.251D+00 0.667D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.82D-09 MaxDP=1.53D-07 DE=-1.71D-13 OVMax= 1.97D-07
SCF Done: E(RPBE-PBE) = -232.019083074 A.U. after 5 cycles
NFock= 5 Conv=0.38D-08 -V/T= 2.0050
KE= 2.308742442842D+02 PE=-9.442038841591D+02 EE= 2.783703919793D+02
Leave Link 502 at Mon Aug 25 12:09:58 2025, MaxMem= 1703936000 cpu: 46.8 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85450 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82833 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72409 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16038
Alpha virt. eigenvalues -- 3.16518 3.16521 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56277
Alpha virt. eigenvalues -- 3.56279 3.65529 3.65748 3.65752 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0016 YZ= -0.0008
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0016 YZ= -0.0008
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0002 YYY= 0.0003 ZZZ= -0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0081 XZZ= -0.0001 YZZ= -0.0001
YYZ= -0.0070 XYZ= -0.0008
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9322 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0285 YYYX= -0.0002 YYYZ= -0.0141 ZZZX= -0.0232
ZZZY= -0.0126 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= -0.0065 YYXZ= -0.0094 ZZXY= 0.0000
N-N= 2.029401648212D+02 E-N=-9.442038807061D+02 KE= 2.308742442842D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:09:58 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:09:58 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:09:58 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:10:05 2025, MaxMem= 1703936000 cpu: 50.2 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.84352932D-05 1.30483843D-05-2.54207492D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185845 -0.000103909 -0.000225688
2 6 0.000006149 -0.000192042 0.000104342
3 6 -0.000174682 0.000134181 0.000104228
4 1 -0.000004576 0.000024156 -0.000002524
5 1 0.000016657 -0.000021569 -0.000002445
6 6 0.000178192 -0.000118925 -0.000015242
7 6 0.000045184 0.000170874 -0.000015373
8 1 -0.000023281 0.000012242 -0.000012198
9 1 -0.000008691 -0.000019845 -0.000012129
10 6 0.000145335 0.000115275 0.000018000
11 1 -0.000016853 -0.000013374 -0.000000453
12 1 0.000022411 0.000012937 0.000059481
-------------------------------------------------------------------
Cartesian Forces: Max 0.000225688 RMS 0.000094763
Leave Link 716 at Mon Aug 25 12:10:05 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 1 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:10:05 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401651485 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:10:05 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:10:05 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:10:05 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 -0.000270
Rot= 1.000000 0.000037 -0.000069 -0.000000 Ang= 0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:10:05 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082729817
DIIS: error= 3.90D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082729817 IErMin= 1 ErrMin= 3.90D-05
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.31D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083076768 Delta-E= -0.000000346951 Rises=F Damp=F
DIIS: error= 1.32D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083076768 IErMin= 2 ErrMin= 1.32D-06
ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.807D-04 0.100D+01
Coeff: -0.807D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.59D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083076949 Delta-E= -0.000000000180 Rises=F Damp=F
DIIS: error= 1.26D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083076949 IErMin= 3 ErrMin= 1.26D-06
ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.80D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.615D+00
Coeff: -0.363D-03 0.386D+00 0.615D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.02D-08 MaxDP=2.84D-06 DE=-1.80D-10 OVMax= 3.13D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083077081 Delta-E= -0.000000000133 Rises=F Damp=F
DIIS: error= 3.23D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083077081 IErMin= 4 ErrMin= 3.23D-07
ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.255D-04 0.103D+00 0.241D+00 0.656D+00
Coeff: -0.255D-04 0.103D+00 0.241D+00 0.656D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.73D-07 DE=-1.33D-10 OVMax= 6.71D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083077084 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 5.09D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083077084 IErMin= 5 ErrMin= 5.09D-08
ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 5.55D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-04 0.206D-01 0.646D-01 0.257D+00 0.658D+00
Coeff: -0.109D-04 0.206D-01 0.646D-01 0.257D+00 0.658D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.96D-09 MaxDP=1.51D-07 DE=-2.56D-12 OVMax= 2.69D-07
SCF Done: E(RPBE-PBE) = -232.019083077 A.U. after 5 cycles
NFock= 5 Conv=0.40D-08 -V/T= 2.0050
KE= 2.308742443648D+02 PE=-9.442038847839D+02 EE= 2.783703921935D+02
Leave Link 502 at Mon Aug 25 12:10:14 2025, MaxMem= 1703936000 cpu: 47.8 elap: 8.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82833 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71780 2.72407
Alpha virt. eigenvalues -- 2.72409 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16038
Alpha virt. eigenvalues -- 3.16518 3.16521 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56277
Alpha virt. eigenvalues -- 3.56279 3.65529 3.65748 3.65752 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0015 YZ= 0.0008
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0015 YZ= 0.0008
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0002 YYY= 0.0003 ZZZ= 0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0082 XZZ= -0.0001 YZZ= -0.0001
YYZ= 0.0066 XYZ= 0.0012
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9322 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0283 YYYX= -0.0002 YYYZ= 0.0144 ZZZX= 0.0232
ZZZY= 0.0126 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= 0.0062 YYXZ= 0.0093 ZZXY= 0.0000
N-N= 2.029401651485D+02 E-N=-9.442038815579D+02 KE= 2.308742443648D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:10:14 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:10:14 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:10:14 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:10:21 2025, MaxMem= 1703936000 cpu: 50.2 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.91733675D-05 1.34577032D-05 2.41572138D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185833 -0.000103902 0.000224277
2 6 0.000006162 -0.000192041 -0.000102920
3 6 -0.000174673 0.000134192 -0.000103048
4 1 -0.000004579 0.000024150 0.000002808
5 1 0.000016650 -0.000021569 0.000002890
6 6 0.000178198 -0.000118908 0.000012336
7 6 0.000045201 0.000170870 0.000012181
8 1 -0.000023289 0.000012243 0.000013938
9 1 -0.000008693 -0.000019853 0.000014005
10 6 0.000145329 0.000115272 -0.000014574
11 1 -0.000016864 -0.000013380 -0.000001837
12 1 0.000022391 0.000012926 -0.000060055
-------------------------------------------------------------------
Cartesian Forces: Max 0.000224277 RMS 0.000094573
Leave Link 716 at Mon Aug 25 12:10:21 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 1 IXYZ=3 step-down number 1
Finish atom 1 at Mon Aug 25 12:10:21 2025
Leave Link 106 at Mon Aug 25 12:10:21 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9397856861 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:10:21 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:10:21 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:10:21 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000270 0.000000 -0.000000
Rot= 1.000000 0.000000 0.000000 0.000039 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:10:21 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081544041
DIIS: error= 3.84D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081544041 IErMin= 1 ErrMin= 3.84D-05
ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 6.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.46D-06 MaxDP=1.61D-04 OVMax= 4.41D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082028226 Delta-E= -0.000000484185 Rises=F Damp=F
DIIS: error= 3.27D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082028226 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 6.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.244D+00 0.756D+00
Coeff: 0.244D+00 0.756D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.53D-06 MaxDP=9.17D-05 DE=-4.84D-07 OVMax= 3.26D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081891042 Delta-E= 0.000000137184 Rises=F Damp=F
DIIS: error= 6.17D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082028226 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.411D-01 0.558D+00 0.401D+00
Coeff: 0.411D-01 0.558D+00 0.401D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=6.31D-05 DE= 1.37D-07 OVMax= 2.69D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082148735 Delta-E= -0.000000257693 Rises=F Damp=F
DIIS: error= 1.76D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082148735 IErMin= 4 ErrMin= 1.76D-05
ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.846D-02 0.274D+00 0.256D+00 0.462D+00
Coeff: 0.846D-02 0.274D+00 0.256D+00 0.462D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.54D-07 MaxDP=1.56D-05 DE=-2.58D-07 OVMax= 7.28D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082163464 Delta-E= -0.000000014729 Rises=F Damp=F
DIIS: error= 3.69D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082163464 IErMin= 5 ErrMin= 3.69D-06
ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.983D-03 0.115D+00 0.127D+00 0.321D+00 0.437D+00
Coeff: 0.983D-03 0.115D+00 0.127D+00 0.321D+00 0.437D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.40D-07 MaxDP=5.25D-06 DE=-1.47D-08 OVMax= 1.54D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082165690 Delta-E= -0.000000002227 Rises=F Damp=F
DIIS: error= 3.57D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082165690 IErMin= 6 ErrMin= 3.57D-07
ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.102D-03 0.224D-01 0.284D-01 0.835D-01 0.140D+00 0.726D+00
Coeff: -0.102D-03 0.224D-01 0.284D-01 0.835D-01 0.140D+00 0.726D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.34D-08 MaxDP=5.32D-07 DE=-2.23D-09 OVMax= 8.64D-07
Cycle 7 Pass 1 IDiag 1:
E= -232.019082165701 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 2.25D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082165701 IErMin= 7 ErrMin= 2.25D-08
ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-14 BMatP= 1.06D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.311D-04 0.418D-02 0.560D-02 0.168D-01 0.303D-01 0.184D+00
Coeff-Com: 0.759D+00
Coeff: -0.311D-04 0.418D-02 0.560D-02 0.168D-01 0.303D-01 0.184D+00
Coeff: 0.759D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.72D-09 MaxDP=3.07D-08 DE=-1.09D-11 OVMax= 1.60D-07
SCF Done: E(RPBE-PBE) = -232.019082166 A.U. after 7 cycles
NFock= 7 Conv=0.17D-08 -V/T= 2.0050
KE= 2.308742238715D+02 PE=-9.442031054170D+02 EE= 2.783700136937D+02
Leave Link 502 at Mon Aug 25 12:10:32 2025, MaxMem= 1703936000 cpu: 61.3 elap: 10.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88870 -9.88858 -9.88854 -9.88821 -9.88817
Alpha occ. eigenvalues -- -9.88801 -0.77691 -0.67494 -0.67476 -0.54242
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40917 -0.39846 -0.37378
Alpha occ. eigenvalues -- -0.37365 -0.33135 -0.30092 -0.30072 -0.23123
Alpha occ. eigenvalues -- -0.23107
Alpha virt. eigenvalues -- -0.04284 -0.04266 0.02454 0.05921 0.05924
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19261 0.19272 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22759 0.23508 0.23533
Alpha virt. eigenvalues -- 0.29137 0.30229 0.30234 0.32484 0.32503
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38256 0.38258 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41507 0.42037 0.43481 0.44861
Alpha virt. eigenvalues -- 0.44887 0.47009 0.47048 0.47074 0.60301
Alpha virt. eigenvalues -- 0.60792 0.60797 0.62366 0.63166 0.69726
Alpha virt. eigenvalues -- 0.69731 0.72439 0.72443 0.74353 0.78892
Alpha virt. eigenvalues -- 0.78897 0.80646 0.84643 0.85453 0.95145
Alpha virt. eigenvalues -- 0.95158 0.97054 0.97059 0.99729 0.99737
Alpha virt. eigenvalues -- 1.10975 1.12073 1.12081 1.15387 1.15410
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19449 1.19459 1.22664
Alpha virt. eigenvalues -- 1.31406 1.32201 1.32462 1.39849 1.39860
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59908 1.60032 1.60036 1.60786
Alpha virt. eigenvalues -- 1.62415 1.62426 1.63321 1.63332 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82834 1.95448 1.95463
Alpha virt. eigenvalues -- 1.99776 2.00087 2.01007 2.01025 2.07669
Alpha virt. eigenvalues -- 2.07691 2.14668 2.15883 2.15906 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41486 2.41490 2.47350 2.47352
Alpha virt. eigenvalues -- 2.47469 2.48564 2.50361 2.56353 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58776 2.58788 2.59091 2.59101
Alpha virt. eigenvalues -- 2.66208 2.66888 2.66898 2.71781 2.72404
Alpha virt. eigenvalues -- 2.72411 2.75949 2.76029 2.76034 2.76905
Alpha virt. eigenvalues -- 2.76925 2.82068 2.92453 3.02186 3.02201
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04466 3.04469 3.05534
Alpha virt. eigenvalues -- 3.05552 3.10555 3.12821 3.12855 3.16041
Alpha virt. eigenvalues -- 3.16485 3.16551 3.22903 3.26418 3.27724
Alpha virt. eigenvalues -- 3.27742 3.31093 3.35723 3.36447 3.36451
Alpha virt. eigenvalues -- 3.40983 3.42689 3.42690 3.50136 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65721 3.65774 3.70089
Alpha virt. eigenvalues -- 3.77650 3.89675 3.89700 3.95969 3.96445
Alpha virt. eigenvalues -- 3.96494 4.01038 4.09626 4.09726 4.10123
Alpha virt. eigenvalues -- 4.11926 4.12015 4.17211 4.17242 4.18682
Alpha virt. eigenvalues -- 4.18770 4.51751 4.54958 4.54969 4.55123
Alpha virt. eigenvalues -- 4.71447 4.71467 4.78438 4.78481 5.07365
Alpha virt. eigenvalues -- 5.07370 5.16931 5.18872 5.30126 5.52004
Alpha virt. eigenvalues -- 21.60795 22.24808 22.24947 22.33891 22.34066
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9812
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= 0.0001 Z= -0.0000 Tot= 0.0002
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9935 YY= -31.9940 ZZ= -39.7448
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5839 YY= 2.5835 ZZ= -5.1674
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0160 YYY= 0.0011 ZZZ= -0.0000 XYY= -0.0089
XXY= -0.0001 XXZ= 0.0000 XZZ= -0.0029 YZZ= -0.0001
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9357 YYYY= -276.9303 ZZZZ= -47.0630 XXXY= -0.0287
XXXZ= -0.0001 YYYX= -0.0279 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3112 XXZZ= -64.2002 YYZZ= -64.1988
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0050
N-N= 2.029397856861D+02 E-N=-9.442031030354D+02 KE= 2.308742238715D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:10:32 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:10:32 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:10:32 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:10:39 2025, MaxMem= 1703936000 cpu: 50.4 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-8.77988456D-05 2.18381689D-05-6.34144523D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000320822 -0.000226028 -0.000000702
2 6 -0.001194084 -0.000193071 0.000000706
3 6 -0.000231285 0.000009500 0.000000591
4 1 0.000098201 0.000036509 0.000000143
5 1 0.000013229 -0.000018703 0.000000222
6 6 0.000699275 -0.000008361 -0.000001454
7 6 0.000154246 0.000168185 -0.000001596
8 1 0.000011252 0.000037514 0.000000870
9 1 -0.000006274 -0.000019949 0.000000938
10 6 0.000097682 0.000244945 0.000001713
11 1 -0.000020426 -0.000015551 -0.000001145
12 1 0.000057363 -0.000014989 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001194084 RMS 0.000252710
Leave Link 716 at Mon Aug 25 12:10:39 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 2 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:10:39 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9405797696 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:10:39 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:10:39 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:10:39 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000270 -0.000000 0.000000
Rot= 1.000000 0.000000 -0.000000 -0.000039 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:10:39 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081521116
DIIS: error= 3.84D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081521116 IErMin= 1 ErrMin= 3.84D-05
ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 6.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.46D-06 MaxDP=1.61D-04 OVMax= 4.43D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082005300 Delta-E= -0.000000484183 Rises=F Damp=F
DIIS: error= 3.27D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082005300 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 6.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.244D+00 0.756D+00
Coeff: 0.244D+00 0.756D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.53D-06 MaxDP=9.16D-05 DE=-4.84D-07 OVMax= 3.26D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081868053 Delta-E= 0.000000137247 Rises=F Damp=F
DIIS: error= 6.15D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082005300 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.411D-01 0.558D+00 0.401D+00
Coeff: 0.411D-01 0.558D+00 0.401D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=6.29D-05 DE= 1.37D-07 OVMax= 2.67D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082125833 Delta-E= -0.000000257780 Rises=F Damp=F
DIIS: error= 1.77D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082125833 IErMin= 4 ErrMin= 1.77D-05
ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.846D-02 0.274D+00 0.256D+00 0.462D+00
Coeff: 0.846D-02 0.274D+00 0.256D+00 0.462D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.54D-07 MaxDP=1.55D-05 DE=-2.58D-07 OVMax= 7.35D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082140569 Delta-E= -0.000000014736 Rises=F Damp=F
DIIS: error= 3.74D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082140569 IErMin= 5 ErrMin= 3.74D-06
ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.984D-03 0.115D+00 0.127D+00 0.321D+00 0.437D+00
Coeff: 0.984D-03 0.115D+00 0.127D+00 0.321D+00 0.437D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.40D-07 MaxDP=5.29D-06 DE=-1.47D-08 OVMax= 1.55D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082142797 Delta-E= -0.000000002228 Rises=F Damp=F
DIIS: error= 3.58D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082142797 IErMin= 6 ErrMin= 3.58D-07
ErrMax= 3.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.102D-03 0.224D-01 0.284D-01 0.835D-01 0.140D+00 0.726D+00
Coeff: -0.102D-03 0.224D-01 0.284D-01 0.835D-01 0.140D+00 0.726D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.34D-08 MaxDP=5.32D-07 DE=-2.23D-09 OVMax= 8.91D-07
Cycle 7 Pass 1 IDiag 1:
E= -232.019082142805 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 2.00D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082142805 IErMin= 7 ErrMin= 2.00D-08
ErrMax= 2.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-14 BMatP= 1.06D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.306D-04 0.407D-02 0.547D-02 0.164D-01 0.297D-01 0.180D+00
Coeff-Com: 0.764D+00
Coeff: -0.306D-04 0.407D-02 0.547D-02 0.164D-01 0.297D-01 0.180D+00
Coeff: 0.764D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.70D-09 MaxDP=3.18D-08 DE=-7.79D-12 OVMax= 1.14D-07
SCF Done: E(RPBE-PBE) = -232.019082143 A.U. after 7 cycles
NFock= 7 Conv=0.17D-08 -V/T= 2.0050
KE= 2.308742790830D+02 PE=-9.442047415759D+02 EE= 2.783708005806D+02
Leave Link 502 at Mon Aug 25 12:10:50 2025, MaxMem= 1703936000 cpu: 61.4 elap: 11.0
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88870 -9.88858 -9.88854 -9.88821 -9.88817
Alpha occ. eigenvalues -- -9.88801 -0.77691 -0.67493 -0.67477 -0.54242
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40917 -0.39846 -0.37378
Alpha occ. eigenvalues -- -0.37365 -0.33136 -0.30092 -0.30072 -0.23123
Alpha occ. eigenvalues -- -0.23107
Alpha virt. eigenvalues -- -0.04284 -0.04266 0.02454 0.05921 0.05924
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19261 0.19272 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22759 0.23509 0.23533
Alpha virt. eigenvalues -- 0.29136 0.30229 0.30234 0.32485 0.32502
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38256 0.38258 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41507 0.42037 0.43482 0.44862
Alpha virt. eigenvalues -- 0.44887 0.47010 0.47049 0.47074 0.60301
Alpha virt. eigenvalues -- 0.60793 0.60797 0.62367 0.63167 0.69726
Alpha virt. eigenvalues -- 0.69731 0.72439 0.72443 0.74353 0.78893
Alpha virt. eigenvalues -- 0.78897 0.80646 0.84643 0.85453 0.95145
Alpha virt. eigenvalues -- 0.95158 0.97054 0.97058 0.99729 0.99737
Alpha virt. eigenvalues -- 1.10975 1.12074 1.12081 1.15388 1.15410
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19449 1.19459 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32461 1.39850 1.39860
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60033 1.60036 1.60786
Alpha virt. eigenvalues -- 1.62415 1.62426 1.63322 1.63332 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95448 1.95462
Alpha virt. eigenvalues -- 1.99776 2.00087 2.01007 2.01025 2.07669
Alpha virt. eigenvalues -- 2.07692 2.14668 2.15884 2.15906 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41486 2.41489 2.47350 2.47352
Alpha virt. eigenvalues -- 2.47469 2.48565 2.50361 2.56353 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58776 2.58788 2.59091 2.59101
Alpha virt. eigenvalues -- 2.66208 2.66889 2.66898 2.71781 2.72404
Alpha virt. eigenvalues -- 2.72412 2.75949 2.76029 2.76033 2.76905
Alpha virt. eigenvalues -- 2.76924 2.82068 2.92452 3.02186 3.02201
Alpha virt. eigenvalues -- 3.02808 3.02810 3.04466 3.04469 3.05536
Alpha virt. eigenvalues -- 3.05552 3.10554 3.12822 3.12856 3.16041
Alpha virt. eigenvalues -- 3.16488 3.16550 3.22904 3.26418 3.27725
Alpha virt. eigenvalues -- 3.27743 3.31095 3.35725 3.36447 3.36451
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42691 3.50137 3.56277
Alpha virt. eigenvalues -- 3.56280 3.65534 3.65722 3.65775 3.70089
Alpha virt. eigenvalues -- 3.77648 3.89675 3.89699 3.95971 3.96448
Alpha virt. eigenvalues -- 3.96495 4.01039 4.09630 4.09725 4.10124
Alpha virt. eigenvalues -- 4.11930 4.12015 4.17212 4.17244 4.18685
Alpha virt. eigenvalues -- 4.18770 4.51753 4.54959 4.54969 4.55125
Alpha virt. eigenvalues -- 4.71448 4.71467 4.78439 4.78481 5.07367
Alpha virt. eigenvalues -- 5.07372 5.16931 5.18874 5.30128 5.52002
Alpha virt. eigenvalues -- 21.60793 22.24813 22.24946 22.33897 22.34066
Alpha virt. eigenvalues -- 22.74938
Electronic spatial extent (au): <R**2>= 460.9782
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0003 Y= 0.0000 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9933 YY= -31.9944 ZZ= -39.7448
XY= 0.0009 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5842 YY= 2.5831 ZZ= -5.1673
XY= 0.0009 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0165 YYY= -0.0004 ZZZ= -0.0000 XYY= 0.0098
XXY= 0.0006 XXZ= 0.0000 XZZ= 0.0028 YZZ= 0.0000
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9285 YYYY= -276.9356 ZZZZ= -47.0628 XXXY= 0.0274
XXXZ= -0.0001 YYYX= 0.0275 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3106 XXZZ= -64.1995 YYZZ= -64.1988
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0050
N-N= 2.029405797696D+02 E-N=-9.442047441221D+02 KE= 2.308742790830D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:10:50 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:10:51 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:10:51 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:10:57 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.27682131D-04 7.36709991D-06-6.33247320D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000690144 0.000016401 -0.000000709
2 6 0.001206406 -0.000186707 0.000000715
3 6 -0.000118010 0.000258477 0.000000590
4 1 -0.000107376 0.000011368 0.000000141
5 1 0.000020112 -0.000024448 0.000000222
6 6 -0.000345655 -0.000231286 -0.000001452
7 6 -0.000063970 0.000173610 -0.000001596
8 1 -0.000057909 -0.000013060 0.000000870
9 1 -0.000011092 -0.000019754 0.000000938
10 6 0.000192925 -0.000014447 0.000001712
11 1 -0.000013242 -0.000011183 -0.000001145
12 1 -0.000012045 0.000041029 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001206406 RMS 0.000253369
Leave Link 716 at Mon Aug 25 12:10:57 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 2 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:10:57 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9242946168 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:10:57 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:10:57 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:10:57 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000270 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:10:58 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081193305
DIIS: error= 3.68D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081193305 IErMin= 1 ErrMin= 3.68D-05
ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-07 BMatP= 5.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=5.61D-06 MaxDP=1.04D-04 OVMax= 2.66D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081616154 Delta-E= -0.000000422848 Rises=F Damp=F
DIIS: error= 2.14D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081616154 IErMin= 2 ErrMin= 2.14D-05
ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 5.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.152D+00 0.848D+00
Coeff: 0.152D+00 0.848D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.58D-06 MaxDP=6.19D-05 DE=-4.23D-07 OVMax= 2.66D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081560533 Delta-E= 0.000000055621 Rises=F Damp=F
DIIS: error= 4.01D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081616154 IErMin= 2 ErrMin= 2.14D-05
ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 5.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.288D-01 0.571D+00 0.400D+00
Coeff: 0.288D-01 0.571D+00 0.400D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.10D-06 MaxDP=4.38D-05 DE= 5.56D-08 OVMax= 2.16D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081667009 Delta-E= -0.000000106476 Rises=F Damp=F
DIIS: error= 1.12D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081667009 IErMin= 4 ErrMin= 1.12D-05
ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 5.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.539D-02 0.257D+00 0.235D+00 0.502D+00
Coeff: 0.539D-02 0.257D+00 0.235D+00 0.502D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.83D-07 MaxDP=7.99D-06 DE=-1.06D-07 OVMax= 5.38D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081671092 Delta-E= -0.000000004083 Rises=F Damp=F
DIIS: error= 6.05D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081671092 IErMin= 5 ErrMin= 6.05D-06
ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 4.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.776D-04 0.116D+00 0.124D+00 0.378D+00 0.382D+00
Coeff: 0.776D-04 0.116D+00 0.124D+00 0.378D+00 0.382D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.32D-07 MaxDP=5.24D-06 DE=-4.08D-09 OVMax= 2.40D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081672793 Delta-E= -0.000000001701 Rises=F Damp=F
DIIS: error= 4.74D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081672793 IErMin= 6 ErrMin= 4.74D-07
ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.49D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.118D-03 0.446D-01 0.513D-01 0.178D+00 0.202D+00 0.524D+00
Coeff: -0.118D-03 0.446D-01 0.513D-01 0.178D+00 0.202D+00 0.524D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.35D-08 MaxDP=7.31D-07 DE=-1.70D-09 OVMax= 2.59D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081672822 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 1.60D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081672822 IErMin= 7 ErrMin= 1.60D-07
ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 3.09D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.905D-04 0.127D-01 0.157D-01 0.591D-01 0.704D-01 0.296D+00
Coeff-Com: 0.546D+00
Coeff: -0.905D-04 0.127D-01 0.157D-01 0.591D-01 0.704D-01 0.296D+00
Coeff: 0.546D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.54D-09 MaxDP=2.00D-07 DE=-2.86D-11 OVMax= 9.83D-07
SCF Done: E(RPBE-PBE) = -232.019081673 A.U. after 7 cycles
NFock= 7 Conv=0.85D-08 -V/T= 2.0050
KE= 2.308731638412D+02 PE=-9.441711725393D+02 EE= 2.783546324085D+02
Leave Link 502 at Mon Aug 25 12:11:08 2025, MaxMem= 1703936000 cpu: 61.4 elap: 11.0
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88858 -9.88822 -9.88821
Alpha occ. eigenvalues -- -9.88804 -0.77683 -0.67484 -0.67481 -0.54242
Alpha occ. eigenvalues -- -0.54231 -0.47139 -0.40925 -0.39842 -0.37378
Alpha occ. eigenvalues -- -0.37366 -0.33130 -0.30095 -0.30074 -0.23114
Alpha occ. eigenvalues -- -0.23112
Alpha virt. eigenvalues -- -0.04283 -0.04274 0.02459 0.05923 0.05928
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09830 0.10925 0.13260
Alpha virt. eigenvalues -- 0.18626 0.19076 0.19264 0.19266 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22758 0.22758 0.23509 0.23523
Alpha virt. eigenvalues -- 0.29138 0.30230 0.30232 0.32488 0.32489
Alpha virt. eigenvalues -- 0.34412 0.37527 0.38258 0.38268 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41510 0.42037 0.43475 0.44872
Alpha virt. eigenvalues -- 0.44874 0.47006 0.47048 0.47062 0.60296
Alpha virt. eigenvalues -- 0.60791 0.60794 0.62351 0.63149 0.69715
Alpha virt. eigenvalues -- 0.69731 0.72442 0.72442 0.74349 0.78884
Alpha virt. eigenvalues -- 0.78888 0.80646 0.84644 0.85456 0.95148
Alpha virt. eigenvalues -- 0.95149 0.97060 0.97060 0.99729 0.99730
Alpha virt. eigenvalues -- 1.10972 1.12068 1.12073 1.15392 1.15400
Alpha virt. eigenvalues -- 1.16280 1.16290 1.19440 1.19448 1.22655
Alpha virt. eigenvalues -- 1.31398 1.32191 1.32465 1.39838 1.39852
Alpha virt. eigenvalues -- 1.41724 1.41725 1.42527 1.42535 1.53858
Alpha virt. eigenvalues -- 1.55700 1.59913 1.60028 1.60030 1.60794
Alpha virt. eigenvalues -- 1.62410 1.62415 1.63292 1.63339 1.68962
Alpha virt. eigenvalues -- 1.77241 1.82834 1.82849 1.95459 1.95468
Alpha virt. eigenvalues -- 1.99775 2.00083 2.01018 2.01021 2.07643
Alpha virt. eigenvalues -- 2.07688 2.14666 2.15887 2.15900 2.23904
Alpha virt. eigenvalues -- 2.37488 2.41500 2.41500 2.47342 2.47347
Alpha virt. eigenvalues -- 2.47481 2.48553 2.50351 2.56339 2.56352
Alpha virt. eigenvalues -- 2.58607 2.58769 2.58782 2.59091 2.59100
Alpha virt. eigenvalues -- 2.66196 2.66874 2.66891 2.71783 2.72397
Alpha virt. eigenvalues -- 2.72411 2.75945 2.76026 2.76049 2.76915
Alpha virt. eigenvalues -- 2.76931 2.82064 2.92467 3.02186 3.02211
Alpha virt. eigenvalues -- 3.02795 3.02823 3.04470 3.04477 3.05516
Alpha virt. eigenvalues -- 3.05533 3.10561 3.12826 3.12830 3.16040
Alpha virt. eigenvalues -- 3.16497 3.16516 3.22894 3.26410 3.27720
Alpha virt. eigenvalues -- 3.27728 3.31066 3.35680 3.36430 3.36466
Alpha virt. eigenvalues -- 3.40962 3.42662 3.42663 3.50128 3.56261
Alpha virt. eigenvalues -- 3.56287 3.65502 3.65698 3.65751 3.70071
Alpha virt. eigenvalues -- 3.77680 3.89679 3.89709 3.95944 3.96436
Alpha virt. eigenvalues -- 3.96454 4.01025 4.09630 4.09653 4.10110
Alpha virt. eigenvalues -- 4.11900 4.11974 4.17166 4.17216 4.18693
Alpha virt. eigenvalues -- 4.18696 4.51704 4.54939 4.54979 4.55089
Alpha virt. eigenvalues -- 4.71438 4.71456 4.78427 4.78472 5.07325
Alpha virt. eigenvalues -- 5.07328 5.16927 5.18839 5.30105 5.52033
Alpha virt. eigenvalues -- 21.60844 22.24801 22.24871 22.33917 22.33947
Alpha virt. eigenvalues -- 22.74894
Electronic spatial extent (au): <R**2>= 461.0385
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0005 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9969 YY= -31.9878 ZZ= -39.7463
XY= 0.0002 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5801 YY= 2.5892 ZZ= -5.1693
XY= 0.0002 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0002 YYY= 0.0036 ZZZ= -0.0000 XYY= 0.0014
XXY= -0.0113 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0060
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9628 YYYY= -276.9386 ZZZZ= -47.0679 XXXY= -0.0002
XXXZ= -0.0001 YYYX= 0.0014 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3249 XXZZ= -64.2034 YYZZ= -64.2099
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0001
N-N= 2.029242946168D+02 E-N=-9.441711480746D+02 KE= 2.308731638412D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:11:09 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:11:09 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:11:09 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:11:15 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.73353447D-05 1.96514183D-04-6.34085515D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000412187 0.000223202 -0.000000708
2 6 0.000002688 -0.001518451 0.000000718
3 6 -0.000224954 0.000190243 0.000000590
4 1 0.000008065 0.000630678 0.000000139
5 1 0.000017569 -0.000011450 0.000000223
6 6 0.000394833 0.000191258 -0.000001454
7 6 0.000042417 0.000170697 -0.000001596
8 1 -0.000053642 -0.000007560 0.000000870
9 1 -0.000008779 -0.000021288 0.000000938
10 6 0.000200796 0.000162640 0.000001712
11 1 -0.000017048 -0.000003087 -0.000001145
12 1 0.000050243 -0.000006882 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001518451 RMS 0.000303086
Leave Link 716 at Mon Aug 25 12:11:15 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 2 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:11:15 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9560622685 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:11:15 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:11:16 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:11:16 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000270 0.000000
Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:11:16 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081920782
DIIS: error= 3.68D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081920782 IErMin= 1 ErrMin= 3.68D-05
ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 5.47D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=5.62D-06 MaxDP=1.04D-04 OVMax= 2.68D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082344049 Delta-E= -0.000000423267 Rises=F Damp=F
DIIS: error= 2.14D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082344049 IErMin= 2 ErrMin= 2.14D-05
ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 5.47D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.152D+00 0.848D+00
Coeff: 0.152D+00 0.848D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.58D-06 MaxDP=6.18D-05 DE=-4.23D-07 OVMax= 2.65D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082288361 Delta-E= 0.000000055687 Rises=F Damp=F
DIIS: error= 4.02D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082344049 IErMin= 2 ErrMin= 2.14D-05
ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 5.87D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.287D-01 0.571D+00 0.400D+00
Coeff: 0.287D-01 0.571D+00 0.400D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.10D-06 MaxDP=4.37D-05 DE= 5.57D-08 OVMax= 2.10D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082394603 Delta-E= -0.000000106242 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082394603 IErMin= 4 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 5.87D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.542D-02 0.258D+00 0.236D+00 0.500D+00
Coeff: 0.542D-02 0.258D+00 0.236D+00 0.500D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.84D-07 MaxDP=8.04D-06 DE=-1.06D-07 OVMax= 5.36D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082398774 Delta-E= -0.000000004171 Rises=F Damp=F
DIIS: error= 6.03D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082398774 IErMin= 5 ErrMin= 6.03D-06
ErrMax= 6.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 4.72D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.714D-04 0.116D+00 0.124D+00 0.376D+00 0.384D+00
Coeff: 0.714D-04 0.116D+00 0.124D+00 0.376D+00 0.384D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.32D-07 MaxDP=5.23D-06 DE=-4.17D-09 OVMax= 2.35D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082400471 Delta-E= -0.000000001697 Rises=F Damp=F
DIIS: error= 4.73D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082400471 IErMin= 6 ErrMin= 4.73D-07
ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 1.49D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.119D-03 0.446D-01 0.512D-01 0.177D+00 0.203D+00 0.525D+00
Coeff: -0.119D-03 0.446D-01 0.512D-01 0.177D+00 0.203D+00 0.525D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.35D-08 MaxDP=7.22D-07 DE=-1.70D-09 OVMax= 2.51D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082400493 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 1.59D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082400493 IErMin= 7 ErrMin= 1.59D-07
ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 3.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.905D-04 0.127D-01 0.157D-01 0.588D-01 0.707D-01 0.296D+00
Coeff-Com: 0.546D+00
Coeff: -0.905D-04 0.127D-01 0.157D-01 0.588D-01 0.707D-01 0.296D+00
Coeff: 0.546D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.52D-09 MaxDP=1.99D-07 DE=-2.17D-11 OVMax= 9.58D-07
SCF Done: E(RPBE-PBE) = -232.019082400 A.U. after 7 cycles
NFock= 7 Conv=0.85D-08 -V/T= 2.0050
KE= 2.308753347561D+02 PE=-9.442366491610D+02 EE= 2.783861697359D+02
Leave Link 502 at Mon Aug 25 12:11:26 2025, MaxMem= 1703936000 cpu: 60.4 elap: 9.8
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88867 -9.88854 -9.88854 -9.88817 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77698 -0.67489 -0.67486 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47141 -0.40909 -0.39850 -0.37376
Alpha occ. eigenvalues -- -0.37364 -0.33141 -0.30092 -0.30068 -0.23118
Alpha occ. eigenvalues -- -0.23116
Alpha virt. eigenvalues -- -0.04277 -0.04267 0.02449 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08584 0.08588 0.09846 0.10923 0.13258
Alpha virt. eigenvalues -- 0.18622 0.19074 0.19267 0.19270 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22755 0.22756 0.23518 0.23534
Alpha virt. eigenvalues -- 0.29135 0.30231 0.30233 0.32497 0.32499
Alpha virt. eigenvalues -- 0.34414 0.37531 0.38246 0.38256 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41504 0.42036 0.43488 0.44875
Alpha virt. eigenvalues -- 0.44877 0.47014 0.47059 0.47075 0.60306
Alpha virt. eigenvalues -- 0.60796 0.60798 0.62384 0.63183 0.69725
Alpha virt. eigenvalues -- 0.69742 0.72441 0.72441 0.74357 0.78901
Alpha virt. eigenvalues -- 0.78905 0.80646 0.84642 0.85451 0.95153
Alpha virt. eigenvalues -- 0.95155 0.97052 0.97053 0.99736 0.99738
Alpha virt. eigenvalues -- 1.10978 1.12082 1.12087 1.15397 1.15406
Alpha virt. eigenvalues -- 1.16300 1.16312 1.19460 1.19467 1.22674
Alpha virt. eigenvalues -- 1.31415 1.32211 1.32459 1.39857 1.39873
Alpha virt. eigenvalues -- 1.41723 1.41724 1.42538 1.42546 1.53884
Alpha virt. eigenvalues -- 1.55717 1.59902 1.60038 1.60040 1.60779
Alpha virt. eigenvalues -- 1.62425 1.62432 1.63312 1.63364 1.68969
Alpha virt. eigenvalues -- 1.77251 1.82817 1.82831 1.95444 1.95450
Alpha virt. eigenvalues -- 1.99778 2.00091 2.01009 2.01014 2.07670
Alpha virt. eigenvalues -- 2.07720 2.14669 2.15888 2.15903 2.23913
Alpha virt. eigenvalues -- 2.37486 2.41475 2.41476 2.47352 2.47361
Alpha virt. eigenvalues -- 2.47461 2.48575 2.50370 2.56357 2.56369
Alpha virt. eigenvalues -- 2.58600 2.58780 2.58796 2.59091 2.59102
Alpha virt. eigenvalues -- 2.66220 2.66894 2.66914 2.71779 2.72403
Alpha virt. eigenvalues -- 2.72420 2.75954 2.76012 2.76037 2.76896
Alpha virt. eigenvalues -- 2.76916 2.82073 2.92438 3.02175 3.02202
Alpha virt. eigenvalues -- 3.02795 3.02824 3.04459 3.04464 3.05553
Alpha virt. eigenvalues -- 3.05572 3.10548 3.12849 3.12850 3.16041
Alpha virt. eigenvalues -- 3.16520 3.16541 3.22913 3.26425 3.27738
Alpha virt. eigenvalues -- 3.27748 3.31122 3.35767 3.36430 3.36470
Alpha virt. eigenvalues -- 3.41005 3.42717 3.42718 3.50145 3.56269
Alpha virt. eigenvalues -- 3.56298 3.65563 3.65743 3.65800 3.70107
Alpha virt. eigenvalues -- 3.77618 3.89666 3.89697 3.95996 3.96487
Alpha virt. eigenvalues -- 3.96506 4.01052 4.09699 4.09727 4.10136
Alpha virt. eigenvalues -- 4.11962 4.12049 4.17231 4.17287 4.18761
Alpha virt. eigenvalues -- 4.18766 4.51800 4.54945 4.54991 4.55158
Alpha virt. eigenvalues -- 4.71460 4.71476 4.78442 4.78497 5.07409
Alpha virt. eigenvalues -- 5.07410 5.16933 5.18907 5.30148 5.51972
Alpha virt. eigenvalues -- 21.60746 22.24886 22.24960 22.34007 22.34046
Alpha virt. eigenvalues -- 22.74979
Electronic spatial extent (au): <R**2>= 460.9209
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0004 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9899 YY= -32.0006 ZZ= -39.7433
XY= -0.0003 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5880 YY= 2.5774 ZZ= -5.1654
XY= -0.0003 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0007 YYY= -0.0029 ZZZ= -0.0000 XYY= -0.0004
XXY= 0.0117 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0058
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9013 YYYY= -276.9275 ZZZZ= -47.0579 XXXY= -0.0010
XXXZ= -0.0001 YYYX= -0.0018 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.2969 XXZZ= -64.1963 YYZZ= -64.1877
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0001
N-N= 2.029560622685D+02 E-N=-9.442366736318D+02 KE= 2.308753347561D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:11:26 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:11:26 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:11:26 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:11:32 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.24871088D-05-1.71089978D-04-6.33500105D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000041310 -0.000431203 -0.000000703
2 6 0.000009029 0.001131000 0.000000704
3 6 -0.000124289 0.000077687 0.000000591
4 1 -0.000017085 -0.000578380 0.000000146
5 1 0.000015776 -0.000031707 0.000000222
6 6 -0.000039211 -0.000429196 -0.000001452
7 6 0.000047863 0.000171031 -0.000001596
8 1 0.000007119 0.000032033 0.000000870
9 1 -0.000008586 -0.000018406 0.000000938
10 6 0.000089758 0.000067842 0.000001713
11 1 -0.000016625 -0.000023652 -0.000001145
12 1 -0.000005059 0.000032949 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001131000 RMS 0.000239086
Leave Link 716 at Mon Aug 25 12:11:32 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 2 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:11:32 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401650803 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:11:32 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:11:32 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:11:33 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000000 0.000270
Rot= 1.000000 -0.000078 0.000002 -0.000000 Ang= -0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:11:33 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082729854
DIIS: error= 3.86D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082729854 IErMin= 1 ErrMin= 3.86D-05
ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.28D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083076818 Delta-E= -0.000000346964 Rises=F Damp=F
DIIS: error= 1.40D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083076818 IErMin= 2 ErrMin= 1.40D-06
ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.785D-04 0.100D+01
Coeff: -0.785D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.60D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083076994 Delta-E= -0.000000000176 Rises=F Damp=F
DIIS: error= 1.18D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083076994 IErMin= 3 ErrMin= 1.18D-06
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.81D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.85D-06 DE=-1.76D-10 OVMax= 3.12D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083077121 Delta-E= -0.000000000127 Rises=F Damp=F
DIIS: error= 3.15D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083077121 IErMin= 4 ErrMin= 3.15D-07
ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-12 BMatP= 1.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.264D-04 0.104D+00 0.242D+00 0.654D+00
Coeff: -0.264D-04 0.104D+00 0.242D+00 0.654D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.46D-08 MaxDP=3.73D-07 DE=-1.27D-10 OVMax= 7.90D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083077123 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 5.78D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083077123 IErMin= 5 ErrMin= 5.78D-08
ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 5.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-04 0.248D-01 0.741D-01 0.280D+00 0.621D+00
Coeff: -0.109D-04 0.248D-01 0.741D-01 0.280D+00 0.621D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.30D-09 MaxDP=1.40D-07 DE=-2.16D-12 OVMax= 5.23D-07
SCF Done: E(RPBE-PBE) = -232.019083077 A.U. after 5 cycles
NFock= 5 Conv=0.43D-08 -V/T= 2.0050
KE= 2.308742444368D+02 PE=-9.442038846874D+02 EE= 2.783703920931D+02
Leave Link 502 at Mon Aug 25 12:11:40 2025, MaxMem= 1703936000 cpu: 46.6 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69728 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82834 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07681 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71780 2.72408
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12840 3.16038
Alpha virt. eigenvalues -- 3.16518 3.16521 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65529 3.65749 3.65751 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54964 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33981
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0001 YZ= -0.0018
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0001 YZ= -0.0018
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0003 ZZZ= -0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0062 XZZ= -0.0001 YZZ= -0.0001
YYZ= -0.0089 XYZ= 0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9331 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0008 YYYX= -0.0002 YYYZ= -0.0332 ZZZX= -0.0007
ZZZY= -0.0264 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= -0.0097 YYXZ= -0.0004 ZZXY= 0.0000
N-N= 2.029401650803D+02 E-N=-9.442038817192D+02 KE= 2.308742444368D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:11:40 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:11:40 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:11:40 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:11:47 2025, MaxMem= 1703936000 cpu: 50.6 elap: 6.4
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.25008897D-05 1.12321967D-05-2.54458844D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000186036 -0.000103911 0.000102926
2 6 0.000006067 -0.000191852 -0.000224237
3 6 -0.000174653 0.000134048 -0.000013195
4 1 -0.000004585 0.000023955 0.000059895
5 1 0.000016639 -0.000021563 -0.000012846
6 6 0.000178331 -0.000118864 0.000102165
7 6 0.000045215 0.000170884 0.000014678
8 1 -0.000023298 0.000012252 -0.000001792
9 1 -0.000008693 -0.000019834 0.000001629
10 6 0.000145322 0.000115248 -0.000012063
11 1 -0.000016877 -0.000013386 -0.000014211
12 1 0.000022566 0.000013023 -0.000002949
-------------------------------------------------------------------
Cartesian Forces: Max 0.000224237 RMS 0.000094540
Leave Link 716 at Mon Aug 25 12:11:47 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 2 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:11:47 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401648892 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:11:47 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:11:47 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:11:47 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 -0.000270
Rot= 1.000000 0.000078 -0.000002 -0.000000 Ang= 0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:11:47 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082727167
DIIS: error= 3.86D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082727167 IErMin= 1 ErrMin= 3.86D-05
ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.28D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083074131 Delta-E= -0.000000346964 Rises=F Damp=F
DIIS: error= 1.40D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083074131 IErMin= 2 ErrMin= 1.40D-06
ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.799D-04 0.100D+01
Coeff: -0.799D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.60D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083074309 Delta-E= -0.000000000178 Rises=F Damp=F
DIIS: error= 1.18D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083074309 IErMin= 3 ErrMin= 1.18D-06
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.80D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.84D-06 DE=-1.78D-10 OVMax= 3.12D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083074434 Delta-E= -0.000000000125 Rises=F Damp=F
DIIS: error= 3.15D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083074434 IErMin= 4 ErrMin= 3.15D-07
ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-12 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.260D-04 0.103D+00 0.242D+00 0.655D+00
Coeff: -0.260D-04 0.103D+00 0.242D+00 0.655D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.72D-07 DE=-1.25D-10 OVMax= 7.24D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083074445 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 4.70D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083074445 IErMin= 5 ErrMin= 4.70D-08
ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 5.60D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.108D-04 0.218D-01 0.674D-01 0.264D+00 0.647D+00
Coeff: -0.108D-04 0.218D-01 0.674D-01 0.264D+00 0.647D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.94D-09 MaxDP=1.47D-07 DE=-1.16D-11 OVMax= 3.82D-07
SCF Done: E(RPBE-PBE) = -232.019083074 A.U. after 5 cycles
NFock= 5 Conv=0.39D-08 -V/T= 2.0050
KE= 2.308742443372D+02 PE=-9.442038843518D+02 EE= 2.783703920509D+02
Leave Link 502 at Mon Aug 25 12:11:55 2025, MaxMem= 1703936000 cpu: 47.1 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69728 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85450 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82834 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07681 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72408
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12840 3.16038
Alpha virt. eigenvalues -- 3.16518 3.16521 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65529 3.65749 3.65751 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54964 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33981
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0000 YZ= 0.0018
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0000 YZ= 0.0018
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0003 ZZZ= 0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0063 XZZ= -0.0001 YZZ= -0.0001
YYZ= 0.0085 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9331 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0007 YYYX= -0.0002 YYYZ= 0.0336 ZZZX= 0.0006
ZZZY= 0.0264 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= 0.0094 YYXZ= 0.0004 ZZXY= 0.0000
N-N= 2.029401648892D+02 E-N=-9.442038809988D+02 KE= 2.308742443372D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:11:55 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:11:55 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:11:55 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:12:02 2025, MaxMem= 1703936000 cpu: 50.4 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.13655091D-05 1.12525408D-05 2.41657372D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000186047 -0.000103888 -0.000104336
2 6 0.000006044 -0.000191868 0.000225658
3 6 -0.000174658 0.000134031 0.000014376
4 1 -0.000004581 0.000023962 -0.000059611
5 1 0.000016655 -0.000021570 0.000013290
6 6 0.000178331 -0.000118878 -0.000105071
7 6 0.000045186 0.000170885 -0.000017871
8 1 -0.000023283 0.000012243 0.000003533
9 1 -0.000008689 -0.000019834 0.000000246
10 6 0.000145324 0.000115267 0.000015489
11 1 -0.000016862 -0.000013381 0.000011921
12 1 0.000022581 0.000013029 0.000002375
-------------------------------------------------------------------
Cartesian Forces: Max 0.000225658 RMS 0.000094788
Leave Link 716 at Mon Aug 25 12:12:02 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 2 IXYZ=3 step-down number 1
Finish atom 2 at Mon Aug 25 12:12:02 2025
Leave Link 106 at Mon Aug 25 12:12:02 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9266222503 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:12:02 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:12:02 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:12:02 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000270 -0.000000 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000020 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:12:02 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081220794
DIIS: error= 3.06D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081220794 IErMin= 1 ErrMin= 3.06D-05
ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-07 BMatP= 5.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=6.50D-06 MaxDP=1.33D-04 OVMax= 3.25D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081660257 Delta-E= -0.000000439463 Rises=F Damp=F
DIIS: error= 2.53D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081660257 IErMin= 2 ErrMin= 2.53D-05
ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 5.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D+00 0.817D+00
Coeff: 0.183D+00 0.817D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=9.98D-05 DE=-4.39D-07 OVMax= 3.18D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081570545 Delta-E= 0.000000089711 Rises=F Damp=F
DIIS: error= 4.06D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081660257 IErMin= 2 ErrMin= 2.53D-05
ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 8.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.332D-01 0.574D+00 0.393D+00
Coeff: 0.332D-01 0.574D+00 0.393D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=7.02D-05 DE= 8.97D-08 OVMax= 2.56D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081728608 Delta-E= -0.000000158063 Rises=F Damp=F
DIIS: error= 1.09D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081728608 IErMin= 4 ErrMin= 1.09D-05
ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-09 BMatP= 8.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.730D-02 0.280D+00 0.247D+00 0.466D+00
Coeff: 0.730D-02 0.280D+00 0.247D+00 0.466D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.56D-07 MaxDP=1.22D-05 DE=-1.58D-07 OVMax= 6.68D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081736950 Delta-E= -0.000000008342 Rises=F Damp=F
DIIS: error= 3.97D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081736950 IErMin= 5 ErrMin= 3.97D-06
ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 8.11D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.392D-03 0.117D+00 0.123D+00 0.337D+00 0.422D+00
Coeff: 0.392D-03 0.117D+00 0.123D+00 0.337D+00 0.422D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.31D-07 MaxDP=4.06D-06 DE=-8.34D-09 OVMax= 2.12D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081738758 Delta-E= -0.000000001808 Rises=F Damp=F
DIIS: error= 4.08D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081738758 IErMin= 6 ErrMin= 4.08D-07
ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.494D-04 0.391D-01 0.444D-01 0.138D+00 0.196D+00 0.582D+00
Coeff: -0.494D-04 0.391D-01 0.444D-01 0.138D+00 0.196D+00 0.582D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.47D-08 MaxDP=5.31D-07 DE=-1.81D-09 OVMax= 2.14D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081738785 Delta-E= -0.000000000026 Rises=F Damp=F
DIIS: error= 1.90D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081738785 IErMin= 7 ErrMin= 1.90D-07
ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 2.39D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.928D-04 0.131D-01 0.158D-01 0.525D-01 0.790D-01 0.346D+00
Coeff-Com: 0.494D+00
Coeff: -0.928D-04 0.131D-01 0.158D-01 0.525D-01 0.790D-01 0.346D+00
Coeff: 0.494D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.05D-09 MaxDP=1.84D-07 DE=-2.63D-11 OVMax= 8.19D-07
SCF Done: E(RPBE-PBE) = -232.019081739 A.U. after 7 cycles
NFock= 7 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308733236779D+02 PE=-9.441759781209D+02 EE= 2.783569504539D+02
Leave Link 502 at Mon Aug 25 12:12:12 2025, MaxMem= 1703936000 cpu: 60.7 elap: 10.0
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88857 -9.88822 -9.88820
Alpha occ. eigenvalues -- -9.88803 -0.77684 -0.67488 -0.67478 -0.54242
Alpha occ. eigenvalues -- -0.54231 -0.47139 -0.40924 -0.39842 -0.37378
Alpha occ. eigenvalues -- -0.37366 -0.33131 -0.30095 -0.30073 -0.23118
Alpha occ. eigenvalues -- -0.23109
Alpha virt. eigenvalues -- -0.04284 -0.04272 0.02458 0.05923 0.05927
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09832 0.10925 0.13260
Alpha virt. eigenvalues -- 0.18625 0.19076 0.19262 0.19268 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22759 0.23507 0.23525
Alpha virt. eigenvalues -- 0.29138 0.30229 0.30233 0.32484 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37528 0.38257 0.38266 0.40577
Alpha virt. eigenvalues -- 0.40582 0.41510 0.42037 0.43476 0.44866
Alpha virt. eigenvalues -- 0.44880 0.47006 0.47047 0.47065 0.60297
Alpha virt. eigenvalues -- 0.60791 0.60795 0.62353 0.63152 0.69716
Alpha virt. eigenvalues -- 0.69731 0.72441 0.72443 0.74350 0.78885
Alpha virt. eigenvalues -- 0.78889 0.80646 0.84644 0.85455 0.95146
Alpha virt. eigenvalues -- 0.95152 0.97058 0.97060 0.99727 0.99732
Alpha virt. eigenvalues -- 1.10972 1.12068 1.12074 1.15389 1.15403
Alpha virt. eigenvalues -- 1.16281 1.16291 1.19441 1.19450 1.22656
Alpha virt. eigenvalues -- 1.31400 1.32192 1.32464 1.39839 1.39854
Alpha virt. eigenvalues -- 1.41723 1.41726 1.42528 1.42535 1.53860
Alpha virt. eigenvalues -- 1.55702 1.59913 1.60028 1.60031 1.60793
Alpha virt. eigenvalues -- 1.62410 1.62418 1.63295 1.63339 1.68963
Alpha virt. eigenvalues -- 1.77242 1.82834 1.82846 1.95458 1.95467
Alpha virt. eigenvalues -- 1.99775 2.00084 2.01014 2.01024 2.07645
Alpha virt. eigenvalues -- 2.07690 2.14667 2.15885 2.15903 2.23904
Alpha virt. eigenvalues -- 2.37488 2.41497 2.41499 2.47343 2.47348
Alpha virt. eigenvalues -- 2.47479 2.48554 2.50353 2.56342 2.56352
Alpha virt. eigenvalues -- 2.58606 2.58769 2.58784 2.59090 2.59101
Alpha virt. eigenvalues -- 2.66198 2.66876 2.66893 2.71783 2.72397
Alpha virt. eigenvalues -- 2.72412 2.75946 2.76026 2.76047 2.76913
Alpha virt. eigenvalues -- 2.76931 2.82064 2.92465 3.02185 3.02210
Alpha virt. eigenvalues -- 3.02796 3.02822 3.04470 3.04476 3.05518
Alpha virt. eigenvalues -- 3.05536 3.10560 3.12821 3.12838 3.16040
Alpha virt. eigenvalues -- 3.16489 3.16527 3.22895 3.26412 3.27719
Alpha virt. eigenvalues -- 3.27732 3.31070 3.35687 3.36431 3.36465
Alpha virt. eigenvalues -- 3.40965 3.42665 3.42667 3.50129 3.56262
Alpha virt. eigenvalues -- 3.56287 3.65507 3.65700 3.65756 3.70074
Alpha virt. eigenvalues -- 3.77676 3.89678 3.89708 3.95948 3.96433
Alpha virt. eigenvalues -- 3.96464 4.01027 4.09619 4.09675 4.10112
Alpha virt. eigenvalues -- 4.11900 4.11984 4.17171 4.17222 4.18676
Alpha virt. eigenvalues -- 4.18721 4.51711 4.54940 4.54979 4.55094
Alpha virt. eigenvalues -- 4.71440 4.71457 4.78426 4.78476 5.07332
Alpha virt. eigenvalues -- 5.07334 5.16928 5.18844 5.30108 5.52029
Alpha virt. eigenvalues -- 21.60836 22.24794 22.24891 22.33892 22.33986
Alpha virt. eigenvalues -- 22.74900
Electronic spatial extent (au): <R**2>= 461.0299
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0003 Y= -0.0003 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9907 YY= -31.9944 ZZ= -39.7460
XY= -0.0040 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5864 YY= 2.5826 ZZ= -5.1690
XY= -0.0040 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0117 YYY= 0.0025 ZZZ= -0.0000 XYY= -0.0006
XXY= -0.0097 XXZ= 0.0000 XZZ= -0.0051 YZZ= 0.0013
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9766 YYYY= -276.9354 ZZZZ= -47.0672 XXXY= -0.0162
XXXZ= -0.0001 YYYX= -0.0074 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3149 XXZZ= -64.2099 YYZZ= -64.2012
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0017
N-N= 2.029266222503D+02 E-N=-9.441759508022D+02 KE= 2.308733236779D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:12:12 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:12:12 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:12:12 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:12:19 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.22014983D-04-1.15419110D-04-6.34311573D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000035169 -0.000147205 -0.000000705
2 6 -0.000050610 -0.000242277 0.000000711
3 6 -0.001465237 0.000191513 0.000000595
4 1 0.000003286 0.000017769 0.000000142
5 1 0.000486054 -0.000245992 0.000000219
6 6 0.000207592 -0.000070285 -0.000001453
7 6 0.000566249 0.000386952 -0.000001598
8 1 -0.000023645 0.000013946 0.000000870
9 1 -0.000014792 -0.000023939 0.000000938
10 6 0.000249017 0.000072979 0.000001712
11 1 -0.000011717 -0.000019186 -0.000001145
12 1 0.000018635 0.000065726 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001465237 RMS 0.000296147
Leave Link 716 at Mon Aug 25 12:12:19 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 3 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:12:19 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9537369643 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:12:19 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:12:19 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:12:19 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000270 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 0.000020 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:12:19 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081880066
DIIS: error= 3.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081880066 IErMin= 1 ErrMin= 3.05D-05
ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-07 BMatP= 5.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=6.52D-06 MaxDP=1.34D-04 OVMax= 3.23D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082319909 Delta-E= -0.000000439843 Rises=F Damp=F
DIIS: error= 2.48D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082319909 IErMin= 2 ErrMin= 2.48D-05
ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 5.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D+00 0.817D+00
Coeff: 0.183D+00 0.817D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=9.97D-05 DE=-4.40D-07 OVMax= 3.23D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082230337 Delta-E= 0.000000089572 Rises=F Damp=F
DIIS: error= 3.94D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082319909 IErMin= 2 ErrMin= 2.48D-05
ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 8.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.332D-01 0.574D+00 0.393D+00
Coeff: 0.332D-01 0.574D+00 0.393D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=7.01D-05 DE= 8.96D-08 OVMax= 2.58D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082388234 Delta-E= -0.000000157896 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082388234 IErMin= 4 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-09 BMatP= 8.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.730D-02 0.280D+00 0.248D+00 0.465D+00
Coeff: 0.730D-02 0.280D+00 0.248D+00 0.465D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.57D-07 MaxDP=1.21D-05 DE=-1.58D-07 OVMax= 6.69D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082396654 Delta-E= -0.000000008420 Rises=F Damp=F
DIIS: error= 4.10D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082396654 IErMin= 5 ErrMin= 4.10D-06
ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 8.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.391D-03 0.117D+00 0.123D+00 0.337D+00 0.423D+00
Coeff: 0.391D-03 0.117D+00 0.123D+00 0.337D+00 0.423D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=4.07D-06 DE=-8.42D-09 OVMax= 2.13D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082398457 Delta-E= -0.000000001803 Rises=F Damp=F
DIIS: error= 4.06D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082398457 IErMin= 6 ErrMin= 4.06D-07
ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.495D-04 0.390D-01 0.443D-01 0.137D+00 0.196D+00 0.583D+00
Coeff: -0.495D-04 0.390D-01 0.443D-01 0.137D+00 0.196D+00 0.583D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.47D-08 MaxDP=5.25D-07 DE=-1.80D-09 OVMax= 2.14D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082398474 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 1.90D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082398474 IErMin= 7 ErrMin= 1.90D-07
ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 2.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.927D-04 0.131D-01 0.159D-01 0.524D-01 0.792D-01 0.347D+00
Coeff-Com: 0.493D+00
Coeff: -0.927D-04 0.131D-01 0.159D-01 0.524D-01 0.792D-01 0.347D+00
Coeff: 0.493D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-09 MaxDP=1.79D-07 DE=-1.75D-11 OVMax= 8.25D-07
SCF Done: E(RPBE-PBE) = -232.019082398 A.U. after 7 cycles
NFock= 7 Conv=0.80D-08 -V/T= 2.0050
KE= 2.308751761024D+02 PE=-9.442318504432D+02 EE= 2.783838549781D+02
Leave Link 502 at Mon Aug 25 12:12:29 2025, MaxMem= 1703936000 cpu: 60.3 elap: 9.8
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88853 -9.88818 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77697 -0.67492 -0.67483 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47141 -0.40910 -0.39850 -0.37376
Alpha occ. eigenvalues -- -0.37365 -0.33140 -0.30091 -0.30070 -0.23121
Alpha occ. eigenvalues -- -0.23113
Alpha virt. eigenvalues -- -0.04278 -0.04266 0.02450 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08585 0.08588 0.09845 0.10923 0.13258
Alpha virt. eigenvalues -- 0.18622 0.19075 0.19265 0.19271 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22757 0.23516 0.23534
Alpha virt. eigenvalues -- 0.29135 0.30230 0.30233 0.32493 0.32502
Alpha virt. eigenvalues -- 0.34414 0.37531 0.38248 0.38256 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41505 0.42036 0.43487 0.44869
Alpha virt. eigenvalues -- 0.44882 0.47014 0.47057 0.47075 0.60305
Alpha virt. eigenvalues -- 0.60795 0.60798 0.62381 0.63181 0.69726
Alpha virt. eigenvalues -- 0.69740 0.72440 0.72442 0.74357 0.78900
Alpha virt. eigenvalues -- 0.78904 0.80646 0.84642 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95157 0.97052 0.97055 0.99734 0.99739
Alpha virt. eigenvalues -- 1.10978 1.12080 1.12086 1.15394 1.15408
Alpha virt. eigenvalues -- 1.16300 1.16309 1.19458 1.19467 1.22673
Alpha virt. eigenvalues -- 1.31413 1.32210 1.32459 1.39857 1.39870
Alpha virt. eigenvalues -- 1.41722 1.41725 1.42537 1.42545 1.53882
Alpha virt. eigenvalues -- 1.55716 1.59902 1.60037 1.60040 1.60780
Alpha virt. eigenvalues -- 1.62423 1.62431 1.63315 1.63357 1.68969
Alpha virt. eigenvalues -- 1.77250 1.82819 1.82832 1.95443 1.95454
Alpha virt. eigenvalues -- 1.99778 2.00090 2.01007 2.01018 2.07673
Alpha virt. eigenvalues -- 2.07713 2.14669 2.15887 2.15904 2.23912
Alpha virt. eigenvalues -- 2.37486 2.41476 2.41479 2.47353 2.47359
Alpha virt. eigenvalues -- 2.47462 2.48574 2.50369 2.56356 2.56367
Alpha virt. eigenvalues -- 2.58600 2.58780 2.58794 2.59092 2.59101
Alpha virt. eigenvalues -- 2.66218 2.66895 2.66910 2.71779 2.72404
Alpha virt. eigenvalues -- 2.72418 2.75953 2.76015 2.76035 2.76898
Alpha virt. eigenvalues -- 2.76917 2.82072 2.92440 3.02178 3.02201
Alpha virt. eigenvalues -- 3.02797 3.02821 3.04459 3.04465 3.05551
Alpha virt. eigenvalues -- 3.05568 3.10549 3.12839 3.12857 3.16041
Alpha virt. eigenvalues -- 3.16510 3.16547 3.22912 3.26424 3.27736
Alpha virt. eigenvalues -- 3.27747 3.31118 3.35761 3.36434 3.36465
Alpha virt. eigenvalues -- 3.41002 3.42713 3.42714 3.50144 3.56272
Alpha virt. eigenvalues -- 3.56293 3.65559 3.65742 3.65795 3.70105
Alpha virt. eigenvalues -- 3.77623 3.89668 3.89696 3.95992 3.96478
Alpha virt. eigenvalues -- 3.96507 4.01050 4.09680 4.09734 4.10135
Alpha virt. eigenvalues -- 4.11960 4.12041 4.17232 4.17278 4.18735
Alpha virt. eigenvalues -- 4.18780 4.51793 4.54950 4.54985 4.55153
Alpha virt. eigenvalues -- 4.71458 4.71476 4.78444 4.78492 5.07401
Alpha virt. eigenvalues -- 5.07405 5.16933 5.18902 5.30145 5.51977
Alpha virt. eigenvalues -- 21.60753 22.24870 22.24962 22.33972 22.34067
Alpha virt. eigenvalues -- 22.74973
Electronic spatial extent (au): <R**2>= 460.9295
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= 0.0004 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9961 YY= -31.9939 ZZ= -39.7436
XY= 0.0039 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5818 YY= 2.5839 ZZ= -5.1657
XY= 0.0039 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0121 YYY= -0.0018 ZZZ= -0.0000 XYY= 0.0016
XXY= 0.0101 XXZ= 0.0000 XZZ= 0.0050 YZZ= -0.0014
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.8876 YYYY= -276.9304 ZZZZ= -47.0586 XXXY= 0.0151
XXXZ= -0.0001 YYYX= 0.0071 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3070 XXZZ= -64.1898 YYZZ= -64.1963
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0017
N-N= 2.029537369643D+02 E-N=-9.442318778205D+02 KE= 2.308751761024D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:12:29 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:12:29 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:12:29 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:12:36 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-8.40300196D-05 1.44793477D-04-6.33266074D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000406923 -0.000061044 -0.000000706
2 6 0.000062687 -0.000141578 0.000000711
3 6 0.001116561 0.000080409 0.000000586
4 1 -0.000012428 0.000030569 0.000000142
5 1 -0.000450557 0.000201070 0.000000226
6 6 0.000148706 -0.000167680 -0.000001453
7 6 -0.000478577 -0.000047005 -0.000001595
8 1 -0.000022886 0.000010533 0.000000870
9 1 -0.000002592 -0.000015766 0.000000938
10 6 0.000041408 0.000157644 0.000001713
11 1 -0.000021962 -0.000007544 -0.000001145
12 1 0.000026562 -0.000039609 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001116561 RMS 0.000235864
Leave Link 716 at Mon Aug 25 12:12:36 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 3 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:12:36 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9484676944 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:12:36 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:12:36 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:12:36 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000270 -0.000000
Rot= 1.000000 -0.000000 -0.000000 -0.000033 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:12:36 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081791031
DIIS: error= 3.64D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081791031 IErMin= 1 ErrMin= 3.64D-05
ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=7.80D-06 MaxDP=1.53D-04 OVMax= 4.25D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082258674 Delta-E= -0.000000467643 Rises=F Damp=F
DIIS: error= 2.61D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082258674 IErMin= 2 ErrMin= 2.61D-05
ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.225D+00 0.775D+00
Coeff: 0.225D+00 0.775D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.34D-06 MaxDP=1.07D-04 DE=-4.68D-07 OVMax= 3.71D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082134109 Delta-E= 0.000000124566 Rises=F Damp=F
DIIS: error= 5.63D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082258674 IErMin= 2 ErrMin= 2.61D-05
ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 1.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.385D-01 0.565D+00 0.397D+00
Coeff: 0.385D-01 0.565D+00 0.397D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.77D-06 MaxDP=7.29D-05 DE= 1.25D-07 OVMax= 2.86D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082359583 Delta-E= -0.000000225474 Rises=F Damp=F
DIIS: error= 1.62D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082359583 IErMin= 4 ErrMin= 1.62D-05
ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.820D-02 0.278D+00 0.253D+00 0.461D+00
Coeff: 0.820D-02 0.278D+00 0.253D+00 0.461D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.23D-07 MaxDP=1.45D-05 DE=-2.25D-07 OVMax= 7.58D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082372307 Delta-E= -0.000000012724 Rises=F Damp=F
DIIS: error= 4.45D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082372307 IErMin= 5 ErrMin= 4.45D-06
ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 1.19D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.794D-03 0.116D+00 0.125D+00 0.323D+00 0.436D+00
Coeff: 0.794D-03 0.116D+00 0.125D+00 0.323D+00 0.436D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.36D-07 MaxDP=5.31D-06 DE=-1.27D-08 OVMax= 1.88D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082374357 Delta-E= -0.000000002050 Rises=F Damp=F
DIIS: error= 3.18D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082374357 IErMin= 6 ErrMin= 3.18D-07
ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.98D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.508D-04 0.288D-01 0.346D-01 0.102D+00 0.163D+00 0.672D+00
Coeff: -0.508D-04 0.288D-01 0.346D-01 0.102D+00 0.163D+00 0.672D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.44D-08 MaxDP=4.99D-07 DE=-2.05D-09 OVMax= 1.56D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082374369 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 1.68D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082374369 IErMin= 7 ErrMin= 1.68D-07
ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 1.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.787D-04 0.124D-01 0.155D-01 0.471D-01 0.787D-01 0.399D+00
Coeff-Com: 0.447D+00
Coeff: -0.787D-04 0.124D-01 0.155D-01 0.471D-01 0.787D-01 0.399D+00
Coeff: 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.31D-09 MaxDP=1.57D-07 DE=-1.24D-11 OVMax= 6.04D-07
SCF Done: E(RPBE-PBE) = -232.019082374 A.U. after 7 cycles
NFock= 7 Conv=0.63D-08 -V/T= 2.0050
KE= 2.308748173170D+02 PE=-9.442209883384D+02 EE= 2.783786209527D+02
Leave Link 502 at Mon Aug 25 12:12:46 2025, MaxMem= 1703936000 cpu: 60.3 elap: 9.8
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88857 -9.88853 -9.88819 -9.88816
Alpha occ. eigenvalues -- -9.88800 -0.77695 -0.67494 -0.67479 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47141 -0.40913 -0.39848 -0.37377
Alpha occ. eigenvalues -- -0.37364 -0.33138 -0.30091 -0.30071 -0.23123
Alpha occ. eigenvalues -- -0.23110
Alpha virt. eigenvalues -- -0.04281 -0.04266 0.02451 0.05920 0.05923
Alpha virt. eigenvalues -- 0.08585 0.08587 0.09842 0.10923 0.13258
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19263 0.19272 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22758 0.23513 0.23534
Alpha virt. eigenvalues -- 0.29136 0.30230 0.30234 0.32488 0.32504
Alpha virt. eigenvalues -- 0.34413 0.37530 0.38251 0.38257 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41506 0.42036 0.43485 0.44864
Alpha virt. eigenvalues -- 0.44886 0.47012 0.47053 0.47076 0.60303
Alpha virt. eigenvalues -- 0.60794 0.60798 0.62375 0.63175 0.69727
Alpha virt. eigenvalues -- 0.69736 0.72440 0.72442 0.74355 0.78897
Alpha virt. eigenvalues -- 0.78901 0.80646 0.84643 0.85452 0.95148
Alpha virt. eigenvalues -- 0.95158 0.97053 0.97056 0.99731 0.99739
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12084 1.15391 1.15410
Alpha virt. eigenvalues -- 1.16298 1.16304 1.19454 1.19464 1.22670
Alpha virt. eigenvalues -- 1.31411 1.32206 1.32460 1.39855 1.39866
Alpha virt. eigenvalues -- 1.41721 1.41726 1.42536 1.42542 1.53878
Alpha virt. eigenvalues -- 1.55713 1.59904 1.60035 1.60039 1.60782
Alpha virt. eigenvalues -- 1.62419 1.62430 1.63320 1.63345 1.68968
Alpha virt. eigenvalues -- 1.77249 1.82824 1.82832 1.95445 1.95457
Alpha virt. eigenvalues -- 1.99777 2.00089 2.01006 2.01021 2.07672
Alpha virt. eigenvalues -- 2.07704 2.14668 2.15885 2.15905 2.23911
Alpha virt. eigenvalues -- 2.37486 2.41480 2.41483 2.47352 2.47356
Alpha virt. eigenvalues -- 2.47464 2.48570 2.50366 2.56355 2.56362
Alpha virt. eigenvalues -- 2.58601 2.58780 2.58791 2.59091 2.59102
Alpha virt. eigenvalues -- 2.66214 2.66893 2.66905 2.71780 2.72405
Alpha virt. eigenvalues -- 2.72414 2.75951 2.76021 2.76034 2.76901
Alpha virt. eigenvalues -- 2.76919 2.82071 2.92445 3.02182 3.02200
Alpha virt. eigenvalues -- 3.02802 3.02816 3.04462 3.04467 3.05545
Alpha virt. eigenvalues -- 3.05561 3.10551 3.12830 3.12858 3.16041
Alpha virt. eigenvalues -- 3.16497 3.16552 3.22909 3.26422 3.27730
Alpha virt. eigenvalues -- 3.27747 3.31108 3.35746 3.36440 3.36459
Alpha virt. eigenvalues -- 3.40995 3.42704 3.42705 3.50141 3.56274
Alpha virt. eigenvalues -- 3.56288 3.65549 3.65733 3.65787 3.70098
Alpha virt. eigenvalues -- 3.77633 3.89671 3.89697 3.95984 3.96463
Alpha virt. eigenvalues -- 3.96505 4.01046 4.09654 4.09737 4.10130
Alpha virt. eigenvalues -- 4.11949 4.12030 4.17225 4.17264 4.18708
Alpha virt. eigenvalues -- 4.18783 4.51777 4.54955 4.54977 4.55141
Alpha virt. eigenvalues -- 4.71454 4.71472 4.78445 4.78484 5.07388
Alpha virt. eigenvalues -- 5.07392 5.16932 5.18891 5.30138 5.51987
Alpha virt. eigenvalues -- 21.60769 22.24841 22.24962 22.33931 22.34078
Alpha virt. eigenvalues -- 22.74959
Electronic spatial extent (au): <R**2>= 460.9490
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= -0.0000 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9961 YY= -31.9930 ZZ= -39.7440
XY= 0.0018 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5816 YY= 2.5847 ZZ= -5.1663
XY= 0.0018 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0077 YYY= -0.0204 ZZZ= -0.0000 XYY= 0.0007
XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0013 YZZ= -0.0037
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9630 YYYY= -276.8730 ZZZZ= -47.0603 XXXY= -0.0061
XXXZ= -0.0001 YYYX= -0.0106 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3086 XXZZ= -64.1989 YYZZ= -64.1920
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0037
N-N= 2.029484676944D+02 E-N=-9.442210123173D+02 KE= 2.308748173170D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:12:46 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:12:46 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:12:46 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:12:53 2025, MaxMem= 1703936000 cpu: 49.6 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.09638728D-04-1.52766242D-05-6.33908280D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000123301 0.000509773 -0.000000701
2 6 -0.000118584 -0.000135656 0.000000711
3 6 -0.000119176 -0.001102027 0.000000582
4 1 -0.000008997 0.000023033 0.000000142
5 1 -0.000206449 0.000217479 0.000000226
6 6 0.000226873 -0.000039449 -0.000001453
7 6 0.000156199 0.000480982 -0.000001596
8 1 -0.000021560 0.000013613 0.000000870
9 1 0.000042857 0.000001047 0.000000938
10 6 0.000177196 0.000011131 0.000001713
11 1 -0.000024638 -0.000011778 -0.000001145
12 1 0.000019581 0.000031852 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001102027 RMS 0.000234027
Leave Link 716 at Mon Aug 25 12:12:53 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 3 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:12:53 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9318954317 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:12:53 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:12:53 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:12:53 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000270 0.000000
Rot= 1.000000 0.000000 -0.000000 0.000033 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:12:53 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081287740
DIIS: error= 3.68D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081287740 IErMin= 1 ErrMin= 3.68D-05
ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=7.78D-06 MaxDP=1.52D-04 OVMax= 4.27D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081755227 Delta-E= -0.000000467487 Rises=F Damp=F
DIIS: error= 2.57D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081755227 IErMin= 2 ErrMin= 2.57D-05
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D+00 0.776D+00
Coeff: 0.224D+00 0.776D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.34D-06 MaxDP=1.07D-04 DE=-4.67D-07 OVMax= 3.72D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081629969 Delta-E= 0.000000125258 Rises=F Damp=F
DIIS: error= 5.57D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081755227 IErMin= 2 ErrMin= 2.57D-05
ErrMax= 5.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 1.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.384D-01 0.565D+00 0.396D+00
Coeff: 0.384D-01 0.565D+00 0.396D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.77D-06 MaxDP=7.31D-05 DE= 1.25D-07 OVMax= 2.87D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081855807 Delta-E= -0.000000225839 Rises=F Damp=F
DIIS: error= 1.61D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081855807 IErMin= 4 ErrMin= 1.61D-05
ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.816D-02 0.278D+00 0.253D+00 0.461D+00
Coeff: 0.816D-02 0.278D+00 0.253D+00 0.461D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.22D-07 MaxDP=1.46D-05 DE=-2.26D-07 OVMax= 7.54D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081868449 Delta-E= -0.000000012642 Rises=F Damp=F
DIIS: error= 4.40D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081868449 IErMin= 5 ErrMin= 4.40D-06
ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 1.18D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.792D-03 0.116D+00 0.125D+00 0.323D+00 0.435D+00
Coeff: 0.792D-03 0.116D+00 0.125D+00 0.323D+00 0.435D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.35D-07 MaxDP=5.27D-06 DE=-1.26D-08 OVMax= 1.87D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081870491 Delta-E= -0.000000002041 Rises=F Damp=F
DIIS: error= 3.16D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081870491 IErMin= 6 ErrMin= 3.16D-07
ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.97D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.502D-04 0.289D-01 0.345D-01 0.102D+00 0.163D+00 0.672D+00
Coeff: -0.502D-04 0.289D-01 0.345D-01 0.102D+00 0.163D+00 0.672D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.43D-08 MaxDP=4.97D-07 DE=-2.04D-09 OVMax= 1.56D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081870501 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 1.68D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081870501 IErMin= 7 ErrMin= 1.68D-07
ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 1.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.789D-04 0.124D-01 0.155D-01 0.472D-01 0.789D-01 0.400D+00
Coeff-Com: 0.446D+00
Coeff: -0.789D-04 0.124D-01 0.155D-01 0.472D-01 0.789D-01 0.400D+00
Coeff: 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.34D-09 MaxDP=1.59D-07 DE=-1.05D-11 OVMax= 6.16D-07
SCF Done: E(RPBE-PBE) = -232.019081871 A.U. after 7 cycles
NFock= 7 Conv=0.63D-08 -V/T= 2.0050
KE= 2.308736844597D+02 PE=-9.441868517977D+02 EE= 2.783621900358D+02
Leave Link 502 at Mon Aug 25 12:13:03 2025, MaxMem= 1703936000 cpu: 60.5 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88871 -9.88859 -9.88856 -9.88822 -9.88818
Alpha occ. eigenvalues -- -9.88802 -0.77687 -0.67491 -0.67477 -0.54242
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40921 -0.39844 -0.37378
Alpha occ. eigenvalues -- -0.37365 -0.33133 -0.30094 -0.30072 -0.23121
Alpha occ. eigenvalues -- -0.23107
Alpha virt. eigenvalues -- -0.04285 -0.04269 0.02456 0.05922 0.05926
Alpha virt. eigenvalues -- 0.08585 0.08587 0.09834 0.10925 0.13259
Alpha virt. eigenvalues -- 0.18625 0.19076 0.19260 0.19271 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22755 0.22759 0.23507 0.23529
Alpha virt. eigenvalues -- 0.29137 0.30229 0.30233 0.32483 0.32499
Alpha virt. eigenvalues -- 0.34412 0.37528 0.38257 0.38263 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41509 0.42037 0.43478 0.44863
Alpha virt. eigenvalues -- 0.44884 0.47007 0.47046 0.47070 0.60298
Alpha virt. eigenvalues -- 0.60792 0.60796 0.62358 0.63157 0.69721
Alpha virt. eigenvalues -- 0.69731 0.72440 0.72443 0.74351 0.78888
Alpha virt. eigenvalues -- 0.78892 0.80646 0.84644 0.85455 0.95145
Alpha virt. eigenvalues -- 0.95155 0.97056 0.97060 0.99728 0.99735
Alpha virt. eigenvalues -- 1.10973 1.12070 1.12077 1.15387 1.15407
Alpha virt. eigenvalues -- 1.16286 1.16293 1.19444 1.19453 1.22660
Alpha virt. eigenvalues -- 1.31402 1.32196 1.32463 1.39843 1.39856
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42530 1.42536 1.53864
Alpha virt. eigenvalues -- 1.55704 1.59911 1.60030 1.60033 1.60790
Alpha virt. eigenvalues -- 1.62412 1.62421 1.63306 1.63335 1.68964
Alpha virt. eigenvalues -- 1.77243 1.82834 1.82841 1.95453 1.95466
Alpha virt. eigenvalues -- 1.99776 2.00085 2.01010 2.01026 2.07656
Alpha virt. eigenvalues -- 2.07688 2.14667 2.15883 2.15905 2.23906
Alpha virt. eigenvalues -- 2.37487 2.41492 2.41496 2.47346 2.47350
Alpha virt. eigenvalues -- 2.47475 2.48558 2.50356 2.56346 2.56353
Alpha virt. eigenvalues -- 2.58605 2.58771 2.58786 2.59091 2.59100
Alpha virt. eigenvalues -- 2.66202 2.66881 2.66895 2.71782 2.72400
Alpha virt. eigenvalues -- 2.72412 2.75947 2.76028 2.76041 2.76909
Alpha virt. eigenvalues -- 2.76930 2.82066 2.92460 3.02186 3.02206
Alpha virt. eigenvalues -- 3.02801 3.02817 3.04469 3.04473 3.05524
Alpha virt. eigenvalues -- 3.05543 3.10558 3.12818 3.12848 3.16040
Alpha virt. eigenvalues -- 3.16484 3.16540 3.22899 3.26414 3.27721
Alpha virt. eigenvalues -- 3.27736 3.31079 3.35701 3.36437 3.36459
Alpha virt. eigenvalues -- 3.40972 3.42675 3.42676 3.50132 3.56268
Alpha virt. eigenvalues -- 3.56284 3.65517 3.65709 3.65762 3.70080
Alpha virt. eigenvalues -- 3.77665 3.89677 3.89705 3.95956 3.96436
Alpha virt. eigenvalues -- 3.96478 4.01032 4.09615 4.09701 4.10117
Alpha virt. eigenvalues -- 4.11909 4.11998 4.17190 4.17228 4.18673
Alpha virt. eigenvalues -- 4.18746 4.51727 4.54948 4.54974 4.55106
Alpha virt. eigenvalues -- 4.71442 4.71461 4.78429 4.78480 5.07344
Alpha virt. eigenvalues -- 5.07349 5.16929 5.18855 5.30116 5.52019
Alpha virt. eigenvalues -- 21.60820 22.24794 22.24918 22.33881 22.34030
Alpha virt. eigenvalues -- 22.74915
Electronic spatial extent (au): <R**2>= 461.0104
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= 0.0001 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9907 YY= -31.9953 ZZ= -39.7456
XY= -0.0020 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5865 YY= 2.5819 ZZ= -5.1684
XY= -0.0020 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0082 YYY= 0.0212 ZZZ= -0.0000 XYY= 0.0003
XXY= 0.0003 XXZ= 0.0000 XZZ= -0.0014 YZZ= 0.0036
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9011 YYYY= -276.9929 ZZZZ= -47.0655 XXXY= 0.0049
XXXZ= -0.0001 YYYX= 0.0102 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3132 XXZZ= -64.2007 YYZZ= -64.2056
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0037
N-N= 2.029318954317D+02 E-N=-9.441868279525D+02 KE= 2.308736844597D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:13:03 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:13:03 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:13:03 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:13:10 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.49199837D-04 4.42792812D-05-6.33659662D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000248272 -0.000713389 -0.000000710
2 6 0.000130451 -0.000248102 0.000000710
3 6 -0.000230320 0.001365877 0.000000599
4 1 -0.000000150 0.000025307 0.000000142
5 1 0.000240631 -0.000260687 0.000000219
6 6 0.000129509 -0.000198438 -0.000001453
7 6 -0.000066647 -0.000139353 -0.000001596
8 1 -0.000024970 0.000010872 0.000000870
9 1 -0.000060298 -0.000040814 0.000000938
10 6 0.000113461 0.000219380 0.000001712
11 1 -0.000009028 -0.000014954 -0.000001145
12 1 0.000025633 -0.000005699 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001365877 RMS 0.000280989
Leave Link 716 at Mon Aug 25 12:13:10 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 3 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:13:10 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401650740 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:13:10 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:13:10 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:13:10 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000000 0.000270
Rot= 1.000000 0.000041 0.000067 0.000000 Ang= 0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:13:10 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082729598
DIIS: error= 3.96D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082729598 IErMin= 1 ErrMin= 3.96D-05
ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.50D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083076554 Delta-E= -0.000000346956 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083076554 IErMin= 2 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.791D-04 0.100D+01
Coeff: -0.791D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.60D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083076738 Delta-E= -0.000000000184 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083076738 IErMin= 3 ErrMin= 1.11D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.81D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.85D-06 DE=-1.84D-10 OVMax= 3.20D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083076858 Delta-E= -0.000000000120 Rises=F Damp=F
DIIS: error= 3.07D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083076858 IErMin= 4 ErrMin= 3.07D-07
ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-12 BMatP= 1.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.264D-04 0.104D+00 0.242D+00 0.654D+00
Coeff: -0.264D-04 0.104D+00 0.242D+00 0.654D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.46D-08 MaxDP=3.73D-07 DE=-1.20D-10 OVMax= 7.30D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083076867 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 4.40D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083076867 IErMin= 5 ErrMin= 4.40D-08
ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 5.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-04 0.242D-01 0.726D-01 0.277D+00 0.626D+00
Coeff: -0.109D-04 0.242D-01 0.726D-01 0.277D+00 0.626D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.21D-09 MaxDP=1.42D-07 DE=-9.27D-12 OVMax= 4.05D-07
SCF Done: E(RPBE-PBE) = -232.019083077 A.U. after 5 cycles
NFock= 5 Conv=0.42D-08 -V/T= 2.0050
KE= 2.308742444242D+02 PE=-9.442038846625D+02 EE= 2.783703920874D+02
Leave Link 502 at Mon Aug 25 12:13:18 2025, MaxMem= 1703936000 cpu: 46.7 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82833 1.82834 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71780 2.72407
Alpha virt. eigenvalues -- 2.72409 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16038
Alpha virt. eigenvalues -- 3.16519 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56277
Alpha virt. eigenvalues -- 3.56280 3.65529 3.65748 3.65752 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11969 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0015 YZ= 0.0009
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0015 YZ= 0.0009
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0002 YYY= 0.0004 ZZZ= -0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0080 XZZ= -0.0001 YZZ= -0.0000
YYZ= -0.0071 XYZ= 0.0013
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9322 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0275 YYYX= -0.0002 YYYZ= 0.0158 ZZZX= -0.0225
ZZZY= 0.0138 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= 0.0066 YYXZ= -0.0093 ZZXY= 0.0000
N-N= 2.029401650740D+02 E-N=-9.442038816649D+02 KE= 2.308742444242D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:13:18 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:13:18 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:13:18 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:13:24 2025, MaxMem= 1703936000 cpu: 50.1 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.91121683D-05 1.75554910D-05-2.54390505D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185950 -0.000104069 0.000102933
2 6 0.000006051 -0.000191948 -0.000013075
3 6 -0.000174563 0.000134011 -0.000224394
4 1 -0.000004579 0.000024137 -0.000012925
5 1 0.000016482 -0.000021468 0.000059995
6 6 0.000178217 -0.000118902 0.000014848
7 6 0.000045311 0.000170959 0.000102027
8 1 -0.000023271 0.000012232 0.000001561
9 1 -0.000008692 -0.000019867 -0.000001730
10 6 0.000145304 0.000115283 -0.000012076
11 1 -0.000016877 -0.000013388 -0.000014213
12 1 0.000022567 0.000013020 -0.000002952
-------------------------------------------------------------------
Cartesian Forces: Max 0.000224394 RMS 0.000094549
Leave Link 716 at Mon Aug 25 12:13:24 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 3 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:13:24 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401648957 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:13:24 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:13:25 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:13:25 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000000 -0.000270
Rot= 1.000000 -0.000041 -0.000067 0.000000 Ang= -0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:13:25 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082727366
DIIS: error= 3.96D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082727366 IErMin= 1 ErrMin= 3.96D-05
ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.50D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083074321 Delta-E= -0.000000346955 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083074321 IErMin= 2 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.805D-04 0.100D+01
Coeff: -0.805D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.59D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083074500 Delta-E= -0.000000000179 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083074500 IErMin= 3 ErrMin= 1.11D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.80D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.02D-08 MaxDP=2.84D-06 DE=-1.79D-10 OVMax= 3.20D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083074629 Delta-E= -0.000000000129 Rises=F Damp=F
DIIS: error= 3.07D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083074629 IErMin= 4 ErrMin= 3.07D-07
ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-12 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.260D-04 0.103D+00 0.242D+00 0.655D+00
Coeff: -0.260D-04 0.103D+00 0.242D+00 0.655D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.72D-07 DE=-1.29D-10 OVMax= 6.97D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083074632 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 4.42D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083074632 IErMin= 5 ErrMin= 4.42D-08
ErrMax= 4.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 5.60D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.108D-04 0.216D-01 0.670D-01 0.263D+00 0.649D+00
Coeff: -0.108D-04 0.216D-01 0.670D-01 0.263D+00 0.649D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.89D-09 MaxDP=1.48D-07 DE=-3.41D-12 OVMax= 2.92D-07
SCF Done: E(RPBE-PBE) = -232.019083075 A.U. after 5 cycles
NFock= 5 Conv=0.39D-08 -V/T= 2.0050
KE= 2.308742443363D+02 PE=-9.442038843635D+02 EE= 2.783703920568D+02
Leave Link 502 at Mon Aug 25 12:13:32 2025, MaxMem= 1703936000 cpu: 46.7 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85450 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82833 1.82834 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72409 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16038
Alpha virt. eigenvalues -- 3.16519 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56277
Alpha virt. eigenvalues -- 3.56280 3.65529 3.65748 3.65752 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11969 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0015 YZ= -0.0009
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0015 YZ= -0.0009
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0002 YYY= 0.0004 ZZZ= 0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0081 XZZ= -0.0001 YZZ= -0.0000
YYZ= 0.0067 XYZ= -0.0009
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9322 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0273 YYYX= -0.0002 YYYZ= -0.0155 ZZZX= 0.0225
ZZZY= -0.0138 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= -0.0069 YYXZ= 0.0092 ZZXY= 0.0000
N-N= 2.029401648957D+02 E-N=-9.442038810035D+02 KE= 2.308742443363D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:13:32 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:13:32 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:13:33 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:13:39 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.84863490D-05 1.65225657D-05 2.41609778D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185937 -0.000104090 -0.000104343
2 6 0.000006034 -0.000191941 0.000014497
3 6 -0.000174593 0.000134000 0.000225575
4 1 -0.000004577 0.000024154 0.000013209
5 1 0.000016492 -0.000021469 -0.000059550
6 6 0.000178202 -0.000118929 -0.000017754
7 6 0.000045298 0.000170966 -0.000105220
8 1 -0.000023269 0.000012236 0.000000178
9 1 -0.000008690 -0.000019849 0.000003606
10 6 0.000145322 0.000115271 0.000015501
11 1 -0.000016864 -0.000013378 0.000011923
12 1 0.000022581 0.000013030 0.000002378
-------------------------------------------------------------------
Cartesian Forces: Max 0.000225575 RMS 0.000094787
Leave Link 716 at Mon Aug 25 12:13:39 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 3 IXYZ=3 step-down number 1
Finish atom 3 at Mon Aug 25 12:13:39 2025
Leave Link 106 at Mon Aug 25 12:13:39 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9400573604 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:13:39 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:13:39 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:13:39 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000045 0.000000 -0.000000
Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:13:39 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083147342
DIIS: error= 8.29D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083147342 IErMin= 1 ErrMin= 8.29D-06
ErrMax= 8.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 3.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=4.12D-06 MaxDP=9.36D-05 OVMax= 5.78D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083181463 Delta-E= -0.000000034120 Rises=F Damp=F
DIIS: error= 3.73D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083181463 IErMin= 2 ErrMin= 3.73D-06
ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-10 BMatP= 3.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.342D-01 0.966D+00
Coeff: 0.342D-01 0.966D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.22D-07 MaxDP=9.79D-06 DE=-3.41D-08 OVMax= 5.04D-05
Cycle 3 Pass 1 IDiag 1:
E= -232.019083176794 Delta-E= 0.000000004669 Rises=F Damp=F
DIIS: error= 1.04D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083181463 IErMin= 2 ErrMin= 3.73D-06
ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 8.93D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.192D-02 0.702D+00 0.296D+00
Coeff: 0.192D-02 0.702D+00 0.296D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.47D-07 MaxDP=6.83D-06 DE= 4.67D-09 OVMax= 3.82D-05
Cycle 4 Pass 1 IDiag 1:
E= -232.019083182402 Delta-E= -0.000000005609 Rises=F Damp=F
DIIS: error= 8.49D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083182402 IErMin= 4 ErrMin= 8.49D-07
ErrMax= 8.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 8.93D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.870D-03 0.288D+00 0.149D+00 0.564D+00
Coeff: -0.870D-03 0.288D+00 0.149D+00 0.564D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.31D-08 MaxDP=9.13D-07 DE=-5.61D-09 OVMax= 4.02D-06
Cycle 5 Pass 1 IDiag 1:
E= -232.019083182442 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 2.88D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083182442 IErMin= 5 ErrMin= 2.88D-07
ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-12 BMatP= 3.83D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.702D-03 0.140D+00 0.761D-01 0.367D+00 0.418D+00
Coeff: -0.702D-03 0.140D+00 0.761D-01 0.367D+00 0.418D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.15D-09 MaxDP=2.69D-07 DE=-3.97D-11 OVMax= 9.78D-07
SCF Done: E(RPBE-PBE) = -232.019083182 A.U. after 5 cycles
NFock= 5 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308742119813D+02 PE=-9.442036398755D+02 EE= 2.783702873514D+02
Leave Link 502 at Mon Aug 25 12:13:47 2025, MaxMem= 1703936000 cpu: 46.7 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88870 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67486 -0.67484 -0.54238
Alpha occ. eigenvalues -- -0.54234 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30084 -0.30080 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02454 0.05922 0.05923
Alpha virt. eigenvalues -- 0.08584 0.08588 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19268 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22756 0.22757 0.23519 0.23522
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32492 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38255 0.38259 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41507 0.42037 0.43481 0.44873
Alpha virt. eigenvalues -- 0.44876 0.47010 0.47060 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60792 0.60797 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72439 0.72443 0.74353 0.78893
Alpha virt. eigenvalues -- 0.78896 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99735
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16294 1.16296 1.19451 1.19457 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32201 1.32462 1.39854 1.39856
Alpha virt. eigenvalues -- 1.41723 1.41725 1.42535 1.42537 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59908 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62417 1.62424 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82827 1.82838 1.95451 1.95458
Alpha virt. eigenvalues -- 1.99776 2.00087 2.01009 2.01022 2.07678
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41483 2.41493 2.47348 2.47354
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56349 2.56359
Alpha virt. eigenvalues -- 2.58602 2.58779 2.58785 2.59090 2.59102
Alpha virt. eigenvalues -- 2.66208 2.66888 2.66898 2.71781 2.72397
Alpha virt. eigenvalues -- 2.72418 2.75949 2.76024 2.76037 2.76909
Alpha virt. eigenvalues -- 2.76920 2.82068 2.92452 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02800 3.02818 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10554 3.12836 3.12841 3.16041
Alpha virt. eigenvalues -- 3.16510 3.16527 3.22904 3.26418 3.27732
Alpha virt. eigenvalues -- 3.27735 3.31094 3.35723 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42692 3.50136 3.56278
Alpha virt. eigenvalues -- 3.56280 3.65533 3.65742 3.65753 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89678 3.89696 3.95970 3.96469
Alpha virt. eigenvalues -- 3.96471 4.01038 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11973 4.17222 4.17232 4.18724
Alpha virt. eigenvalues -- 4.18729 4.51752 4.54961 4.54966 4.55123
Alpha virt. eigenvalues -- 4.71453 4.71461 4.78444 4.78475 5.07363
Alpha virt. eigenvalues -- 5.07372 5.16930 5.18873 5.30126 5.52002
Alpha virt. eigenvalues -- 21.60794 22.24871 22.24887 22.33972 22.33985
Alpha virt. eigenvalues -- 22.74935
Electronic spatial extent (au): <R**2>= 460.9802
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= 0.0000 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9933 YY= -31.9943 ZZ= -39.7448
XY= 0.0021 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5842 YY= 2.5832 ZZ= -5.1674
XY= 0.0021 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0035 YYY= -0.0002 ZZZ= -0.0000 XYY= 0.0050
XXY= 0.0005 XXZ= 0.0000 XZZ= -0.0009 YZZ= -0.0001
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9324 YYYY= -276.9351 ZZZZ= -47.0629 XXXY= -0.0050
XXXZ= -0.0001 YYYX= 0.0119 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3103 XXZZ= -64.1999 YYZZ= -64.1990
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0017
N-N= 2.029400573604D+02 E-N=-9.442036418279D+02 KE= 2.308742119813D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:13:47 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:13:47 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:13:47 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:13:53 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.40967299D-04 6.09923368D-06-6.33461053D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000194291 -0.000154104 -0.000000705
2 6 0.000108750 -0.000179129 0.000000711
3 6 -0.000166797 0.000129587 0.000000591
4 1 -0.000107485 0.000010431 0.000000142
5 1 0.000016610 -0.000024168 0.000000222
6 6 0.000172031 -0.000067386 -0.000001453
7 6 0.000047555 0.000170796 -0.000001596
8 1 -0.000025084 0.000011353 0.000000870
9 1 -0.000008977 -0.000019841 0.000000938
10 6 0.000153684 0.000119244 0.000001713
11 1 -0.000016780 -0.000010708 -0.000001145
12 1 0.000020784 0.000013925 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000194291 RMS 0.000086316
Leave Link 716 at Mon Aug 25 12:13:53 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 4 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:13:54 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9402908621 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:13:54 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:13:54 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:13:54 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000045 -0.000000 0.000000
Rot= 1.000000 0.000000 -0.000000 -0.000012 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:13:54 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083164639
DIIS: error= 7.13D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083164639 IErMin= 1 ErrMin= 7.13D-06
ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 3.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=4.12D-06 MaxDP=9.36D-05 OVMax= 5.78D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083198767 Delta-E= -0.000000034128 Rises=F Damp=F
DIIS: error= 3.72D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083198767 IErMin= 2 ErrMin= 3.72D-06
ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-10 BMatP= 3.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.340D-01 0.966D+00
Coeff: 0.340D-01 0.966D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.21D-07 MaxDP=9.81D-06 DE=-3.41D-08 OVMax= 4.73D-05
Cycle 3 Pass 1 IDiag 1:
E= -232.019083194135 Delta-E= 0.000000004632 Rises=F Damp=F
DIIS: error= 9.62D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083198767 IErMin= 2 ErrMin= 3.72D-06
ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 8.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-02 0.702D+00 0.296D+00
Coeff: 0.191D-02 0.702D+00 0.296D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.46D-07 MaxDP=6.84D-06 DE= 4.63D-09 OVMax= 3.78D-05
Cycle 4 Pass 1 IDiag 1:
E= -232.019083199692 Delta-E= -0.000000005557 Rises=F Damp=F
DIIS: error= 8.83D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083199692 IErMin= 4 ErrMin= 8.83D-07
ErrMax= 8.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 8.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.871D-03 0.288D+00 0.149D+00 0.564D+00
Coeff: -0.871D-03 0.288D+00 0.149D+00 0.564D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.31D-08 MaxDP=9.22D-07 DE=-5.56D-09 OVMax= 4.06D-06
Cycle 5 Pass 1 IDiag 1:
E= -232.019083199733 Delta-E= -0.000000000042 Rises=F Damp=F
DIIS: error= 2.71D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083199733 IErMin= 5 ErrMin= 2.71D-07
ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-12 BMatP= 3.83D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.703D-03 0.140D+00 0.763D-01 0.367D+00 0.418D+00
Coeff: -0.703D-03 0.140D+00 0.763D-01 0.367D+00 0.418D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.15D-09 MaxDP=2.76D-07 DE=-4.17D-11 OVMax= 9.77D-07
SCF Done: E(RPBE-PBE) = -232.019083200 A.U. after 5 cycles
NFock= 5 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308742798622D+02 PE=-9.442041645803D+02 EE= 2.783705106563D+02
Leave Link 502 at Mon Aug 25 12:14:02 2025, MaxMem= 1703936000 cpu: 46.7 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88801 -0.77691 -0.67485 -0.67485 -0.54237
Alpha occ. eigenvalues -- -0.54235 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30084 -0.30080 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05922 0.05924
Alpha virt. eigenvalues -- 0.08584 0.08588 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19265 0.19268 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22756 0.22757 0.23519 0.23523
Alpha virt. eigenvalues -- 0.29137 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38255 0.38259 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41507 0.42037 0.43482 0.44872
Alpha virt. eigenvalues -- 0.44876 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60793 0.60797 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72440 0.72443 0.74353 0.78893
Alpha virt. eigenvalues -- 0.78896 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99734
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19451 1.19457 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39854 1.39856
Alpha virt. eigenvalues -- 1.41723 1.41725 1.42535 1.42537 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62417 1.62424 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82828 1.82839 1.95452 1.95460
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01009 2.01022 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15896 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41483 2.41493 2.47349 2.47354
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56350 2.56360
Alpha virt. eigenvalues -- 2.58603 2.58779 2.58786 2.59090 2.59102
Alpha virt. eigenvalues -- 2.66208 2.66888 2.66899 2.71781 2.72397
Alpha virt. eigenvalues -- 2.72418 2.75949 2.76025 2.76038 2.76909
Alpha virt. eigenvalues -- 2.76921 2.82068 2.92453 3.02192 3.02194
Alpha virt. eigenvalues -- 3.02801 3.02818 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12836 3.12842 3.16041
Alpha virt. eigenvalues -- 3.16511 3.16525 3.22903 3.26418 3.27732
Alpha virt. eigenvalues -- 3.27736 3.31093 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42692 3.50137 3.56277
Alpha virt. eigenvalues -- 3.56280 3.65533 3.65743 3.65754 3.70089
Alpha virt. eigenvalues -- 3.77650 3.89679 3.89697 3.95970 3.96469
Alpha virt. eigenvalues -- 3.96472 4.01039 4.09677 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11967 4.11974 4.17223 4.17233 4.18725
Alpha virt. eigenvalues -- 4.18728 4.51752 4.54961 4.54967 4.55124
Alpha virt. eigenvalues -- 4.71454 4.71462 4.78443 4.78476 5.07364
Alpha virt. eigenvalues -- 5.07373 5.16931 5.18873 5.30127 5.52004
Alpha virt. eigenvalues -- 21.60795 22.24875 22.24885 22.33976 22.33984
Alpha virt. eigenvalues -- 22.74937
Electronic spatial extent (au): <R**2>= 460.9792
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= 0.0001 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9935 YY= -31.9940 ZZ= -39.7448
XY= -0.0022 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5839 YY= 2.5834 ZZ= -5.1673
XY= -0.0022 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0040 YYY= 0.0009 ZZZ= -0.0000 XYY= -0.0040
XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0008 YZZ= 0.0000
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9317 YYYY= -276.9309 ZZZZ= -47.0629 XXXY= 0.0038
XXXZ= -0.0001 YYYX= -0.0122 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3115 XXZZ= -64.1998 YYZZ= -64.1986
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0018
N-N= 2.029402908621D+02 E-N=-9.442041638117D+02 KE= 2.308742798622D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:14:02 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:14:02 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:14:02 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:14:08 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.01091832D-04 2.18082941D-05-6.33524841D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000177479 -0.000053806 -0.000000706
2 6 -0.000096704 -0.000204267 0.000000711
3 6 -0.000182512 0.000138436 0.000000590
4 1 0.000098315 0.000037527 0.000000142
5 1 0.000016726 -0.000018977 0.000000222
6 6 0.000184302 -0.000170596 -0.000001453
7 6 0.000042722 0.000170981 -0.000001596
8 1 -0.000021449 0.000013125 0.000000870
9 1 -0.000008389 -0.000019858 0.000000938
10 6 0.000136940 0.000111312 0.000001713
11 1 -0.000016884 -0.000016021 -0.000001145
12 1 0.000024411 0.000012146 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000204267 RMS 0.000087770
Leave Link 716 at Mon Aug 25 12:14:08 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 4 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:14:08 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9355126363 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:14:08 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:14:08 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:14:08 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000045 -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 Mon Aug 25 12:14:09 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082582264
DIIS: error= 2.65D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082582264 IErMin= 1 ErrMin= 2.65D-05
ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.57D-06 MaxDP=9.62D-05 OVMax= 1.74D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082677714 Delta-E= -0.000000095450 Rises=F Damp=F
DIIS: error= 2.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082677714 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 1.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.292D+00 0.708D+00
Coeff: 0.292D+00 0.708D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.41D-06 MaxDP=7.58D-05 DE=-9.54D-08 OVMax= 2.63D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082648886 Delta-E= 0.000000028828 Rises=F Damp=F
DIIS: error= 3.85D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082677714 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 4.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.617D-01 0.536D+00 0.403D+00
Coeff: 0.617D-01 0.536D+00 0.403D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=9.85D-07 MaxDP=4.33D-05 DE= 2.88D-08 OVMax= 1.53D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082723289 Delta-E= -0.000000074403 Rises=F Damp=F
DIIS: error= 8.24D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082723289 IErMin= 4 ErrMin= 8.24D-06
ErrMax= 8.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 4.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.200D-01 0.284D+00 0.250D+00 0.446D+00
Coeff: 0.200D-01 0.284D+00 0.250D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.40D-07 MaxDP=7.28D-06 DE=-7.44D-08 OVMax= 3.91D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082726101 Delta-E= -0.000000002812 Rises=F Damp=F
DIIS: error= 2.97D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082726101 IErMin= 5 ErrMin= 2.97D-06
ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 2.91D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.139D-03 0.835D-01 0.917D-01 0.316D+00 0.509D+00
Coeff: 0.139D-03 0.835D-01 0.917D-01 0.316D+00 0.509D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.70D-08 MaxDP=2.52D-06 DE=-2.81D-09 OVMax= 1.15D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082726685 Delta-E= -0.000000000584 Rises=F Damp=F
DIIS: error= 2.78D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082726685 IErMin= 6 ErrMin= 2.78D-07
ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 5.62D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.503D-03 0.226D-01 0.286D-01 0.105D+00 0.194D+00 0.650D+00
Coeff: -0.503D-03 0.226D-01 0.286D-01 0.105D+00 0.194D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.42D-08 MaxDP=2.66D-07 DE=-5.84D-10 OVMax= 1.48D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082726689 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 9.64D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082726689 IErMin= 7 ErrMin= 9.64D-08
ErrMax= 9.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 5.15D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.303D-03 0.889D-02 0.122D-01 0.471D-01 0.885D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.303D-03 0.889D-02 0.122D-01 0.471D-01 0.885D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.75D-09 MaxDP=1.55D-07 DE=-3.69D-12 OVMax= 4.76D-07
SCF Done: E(RPBE-PBE) = -232.019082727 A.U. after 7 cycles
NFock= 7 Conv=0.38D-08 -V/T= 2.0050
KE= 2.308729014454D+02 PE=-9.441935134997D+02 EE= 2.783660166913D+02
Leave Link 502 at Mon Aug 25 12:14:19 2025, MaxMem= 1703936000 cpu: 60.9 elap: 10.4
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88860 -9.88857 -9.88823 -9.88820
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67486 -0.67483 -0.54237
Alpha occ. eigenvalues -- -0.54232 -0.47138 -0.40913 -0.39846 -0.37372
Alpha occ. eigenvalues -- -0.37367 -0.33136 -0.30083 -0.30079 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02450 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08583 0.08586 0.09838 0.10921 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19265 0.19266 0.21430
Alpha virt. eigenvalues -- 0.21431 0.22756 0.22757 0.23518 0.23521
Alpha virt. eigenvalues -- 0.29132 0.30231 0.30231 0.32491 0.32493
Alpha virt. eigenvalues -- 0.34407 0.37528 0.38247 0.38257 0.40573
Alpha virt. eigenvalues -- 0.40579 0.41506 0.42036 0.43480 0.44868
Alpha virt. eigenvalues -- 0.44874 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60788 0.60795 0.62367 0.63164 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72433 0.72441 0.74348 0.78894
Alpha virt. eigenvalues -- 0.78894 0.80646 0.84643 0.85448 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99733
Alpha virt. eigenvalues -- 1.10973 1.12077 1.12078 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19452 1.19456 1.22668
Alpha virt. eigenvalues -- 1.31404 1.32199 1.32459 1.39854 1.39859
Alpha virt. eigenvalues -- 1.41720 1.41724 1.42531 1.42542 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59909 1.60033 1.60034 1.60777
Alpha virt. eigenvalues -- 1.62411 1.62423 1.63322 1.63329 1.68961
Alpha virt. eigenvalues -- 1.77243 1.82805 1.82832 1.95423 1.95454
Alpha virt. eigenvalues -- 1.99762 2.00083 2.01013 2.01015 2.07677
Alpha virt. eigenvalues -- 2.07677 2.14666 2.15889 2.15892 2.23908
Alpha virt. eigenvalues -- 2.37465 2.41481 2.41487 2.47333 2.47347
Alpha virt. eigenvalues -- 2.47462 2.48566 2.50363 2.56329 2.56351
Alpha virt. eigenvalues -- 2.58586 2.58769 2.58773 2.59091 2.59096
Alpha virt. eigenvalues -- 2.66204 2.66892 2.66901 2.71774 2.72389
Alpha virt. eigenvalues -- 2.72411 2.75943 2.75997 2.76026 2.76911
Alpha virt. eigenvalues -- 2.76915 2.82063 2.92443 3.02193 3.02202
Alpha virt. eigenvalues -- 3.02809 3.02813 3.04443 3.04467 3.05543
Alpha virt. eigenvalues -- 3.05546 3.10547 3.12822 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16509 3.16517 3.22911 3.26418 3.27718
Alpha virt. eigenvalues -- 3.27733 3.31110 3.35711 3.36446 3.36448
Alpha virt. eigenvalues -- 3.40983 3.42690 3.42691 3.50115 3.56280
Alpha virt. eigenvalues -- 3.56285 3.65524 3.65737 3.65749 3.70090
Alpha virt. eigenvalues -- 3.77625 3.89641 3.89688 3.95960 3.96452
Alpha virt. eigenvalues -- 3.96472 4.01025 4.09676 4.09679 4.10117
Alpha virt. eigenvalues -- 4.11967 4.11972 4.17211 4.17222 4.18722
Alpha virt. eigenvalues -- 4.18725 4.51752 4.54961 4.54963 4.55120
Alpha virt. eigenvalues -- 4.71406 4.71455 4.78449 4.78457 5.07340
Alpha virt. eigenvalues -- 5.07354 5.16909 5.18877 5.30110 5.51981
Alpha virt. eigenvalues -- 21.60766 22.24835 22.24880 22.33929 22.33973
Alpha virt. eigenvalues -- 22.74891
Electronic spatial extent (au): <R**2>= 460.9990
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0005 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9952 ZZ= -39.7458
XY= -0.0001 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5847 YY= 2.5829 ZZ= -5.1677
XY= -0.0001 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0001 YYY= -0.0063 ZZZ= -0.0000 XYY= 0.0004
XXY= -0.0027 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0037
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9274 YYYY= -276.9693 ZZZZ= -47.0642 XXXY= -0.0012
XXXZ= -0.0001 YYYX= -0.0008 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3191 XXZZ= -64.1998 YYZZ= -64.2101
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0002
N-N= 2.029355126363D+02 E-N=-9.441935048217D+02 KE= 2.308729014454D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:14:19 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:14:19 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:14:19 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:14:26 2025, MaxMem= 1703936000 cpu: 50.4 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.19508065D-05-1.83102368D-04-6.33598306D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000180314 -0.000080720 -0.000000706
2 6 0.000018523 0.000410754 0.000000707
3 6 -0.000181090 0.000132834 0.000000590
4 1 -0.000018069 -0.000617944 0.000000146
5 1 0.000017105 -0.000020239 0.000000222
6 6 0.000174063 -0.000098056 -0.000001453
7 6 0.000045044 0.000169496 -0.000001596
8 1 -0.000022839 0.000010660 0.000000870
9 1 -0.000008671 -0.000019665 0.000000938
10 6 0.000151270 0.000113586 0.000001712
11 1 -0.000017204 -0.000012142 -0.000001145
12 1 0.000022183 0.000011435 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000617944 RMS 0.000144342
Leave Link 716 at Mon Aug 25 12:14:26 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 4 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:14:26 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9448440510 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:14:26 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:14:26 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:14:26 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000045 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 Mon Aug 25 12:14:26 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082488292
DIIS: error= 2.66D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082488292 IErMin= 1 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.57D-06 MaxDP=9.63D-05 OVMax= 1.73D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082583830 Delta-E= -0.000000095539 Rises=F Damp=F
DIIS: error= 2.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082583830 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 1.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.292D+00 0.708D+00
Coeff: 0.292D+00 0.708D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.41D-06 MaxDP=7.59D-05 DE=-9.55D-08 OVMax= 2.63D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082555085 Delta-E= 0.000000028745 Rises=F Damp=F
DIIS: error= 3.85D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082583830 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 4.60D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.620D-01 0.535D+00 0.403D+00
Coeff: 0.620D-01 0.535D+00 0.403D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=9.86D-07 MaxDP=4.33D-05 DE= 2.87D-08 OVMax= 1.58D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082629608 Delta-E= -0.000000074522 Rises=F Damp=F
DIIS: error= 8.25D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082629608 IErMin= 4 ErrMin= 8.25D-06
ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 4.60D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.201D-01 0.284D+00 0.250D+00 0.446D+00
Coeff: 0.201D-01 0.284D+00 0.250D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.41D-07 MaxDP=7.29D-06 DE=-7.45D-08 OVMax= 3.99D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082632432 Delta-E= -0.000000002824 Rises=F Damp=F
DIIS: error= 2.98D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082632432 IErMin= 5 ErrMin= 2.98D-06
ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 2.92D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.154D-03 0.834D-01 0.917D-01 0.316D+00 0.509D+00
Coeff: 0.154D-03 0.834D-01 0.917D-01 0.316D+00 0.509D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.72D-08 MaxDP=2.53D-06 DE=-2.82D-09 OVMax= 1.25D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082633020 Delta-E= -0.000000000588 Rises=F Damp=F
DIIS: error= 2.78D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082633020 IErMin= 6 ErrMin= 2.78D-07
ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 5.65D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.500D-03 0.225D-01 0.286D-01 0.105D+00 0.194D+00 0.650D+00
Coeff: -0.500D-03 0.225D-01 0.286D-01 0.105D+00 0.194D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.42D-08 MaxDP=2.67D-07 DE=-5.88D-10 OVMax= 1.63D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082633020 Delta-E= -0.000000000000 Rises=F Damp=F
DIIS: error= 9.63D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082633020 IErMin= 7 ErrMin= 9.63D-08
ErrMax= 9.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 5.17D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-03 0.886D-02 0.122D-01 0.471D-01 0.884D-01 0.411D+00
Coeff-Com: 0.432D+00
Coeff: -0.302D-03 0.886D-02 0.122D-01 0.471D-01 0.884D-01 0.411D+00
Coeff: 0.432D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.76D-09 MaxDP=1.55D-07 DE=-2.27D-13 OVMax= 4.81D-07
SCF Done: E(RPBE-PBE) = -232.019082633 A.U. after 7 cycles
NFock= 7 Conv=0.38D-08 -V/T= 2.0050
KE= 2.308755952584D+02 PE=-9.442143105794D+02 EE= 2.783747886370D+02
Leave Link 502 at Mon Aug 25 12:14:37 2025, MaxMem= 1703936000 cpu: 61.6 elap: 11.0
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88852 -9.88818 -9.88815
Alpha occ. eigenvalues -- -9.88799 -0.77691 -0.67487 -0.67484 -0.54240
Alpha occ. eigenvalues -- -0.54236 -0.47143 -0.40921 -0.39845 -0.37375
Alpha occ. eigenvalues -- -0.37371 -0.33135 -0.30084 -0.30082 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02458 0.05923 0.05928
Alpha virt. eigenvalues -- 0.08586 0.08589 0.09838 0.10927 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19267 0.19269 0.21432
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23522 0.23522
Alpha virt. eigenvalues -- 0.29141 0.30232 0.30232 0.32493 0.32496
Alpha virt. eigenvalues -- 0.34419 0.37530 0.38257 0.38267 0.40580
Alpha virt. eigenvalues -- 0.40585 0.41509 0.42037 0.43483 0.44875
Alpha virt. eigenvalues -- 0.44882 0.47010 0.47061 0.47063 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60802 0.62367 0.63168 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72449 0.74358 0.78895
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85459 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99734
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12078 1.15399 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19456 1.22662
Alpha virt. eigenvalues -- 1.31409 1.32202 1.32464 1.39851 1.39856
Alpha virt. eigenvalues -- 1.41725 1.41728 1.42531 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59906 1.60035 1.60035 1.60795
Alpha virt. eigenvalues -- 1.62418 1.62429 1.63326 1.63328 1.68970
Alpha virt. eigenvalues -- 1.77249 1.82833 1.82861 1.95455 1.95489
Alpha virt. eigenvalues -- 1.99791 2.00091 2.01016 2.01019 2.07681
Alpha virt. eigenvalues -- 2.07686 2.14670 2.15896 2.15901 2.23909
Alpha virt. eigenvalues -- 2.37508 2.41490 2.41494 2.47354 2.47370
Alpha virt. eigenvalues -- 2.47479 2.48562 2.50359 2.56357 2.56380
Alpha virt. eigenvalues -- 2.58618 2.58789 2.58799 2.59097 2.59100
Alpha virt. eigenvalues -- 2.66212 2.66887 2.66893 2.71788 2.72406
Alpha virt. eigenvalues -- 2.72425 2.75953 2.76036 2.76069 2.76916
Alpha virt. eigenvalues -- 2.76917 2.82073 2.92463 3.02186 3.02193
Alpha virt. eigenvalues -- 3.02805 3.02809 3.04467 3.04492 3.05542
Alpha virt. eigenvalues -- 3.05543 3.10562 3.12838 3.12857 3.16041
Alpha virt. eigenvalues -- 3.16518 3.16529 3.22896 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27750 3.31077 3.35736 3.36449 3.36451
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42690 3.50159 3.56271
Alpha virt. eigenvalues -- 3.56279 3.65542 3.65749 3.65757 3.70088
Alpha virt. eigenvalues -- 3.77673 3.89688 3.89733 3.95980 3.96469
Alpha virt. eigenvalues -- 3.96489 4.01053 4.09677 4.09679 4.10130
Alpha virt. eigenvalues -- 4.11969 4.11975 4.17229 4.17247 4.18728
Alpha virt. eigenvalues -- 4.18731 4.51752 4.54963 4.54967 4.55127
Alpha virt. eigenvalues -- 4.71460 4.71509 4.78456 4.78475 5.07381
Alpha virt. eigenvalues -- 5.07398 5.16953 5.18870 5.30143 5.52025
Alpha virt. eigenvalues -- 21.60822 22.24881 22.24922 22.33981 22.34033
Alpha virt. eigenvalues -- 22.74982
Electronic spatial extent (au): <R**2>= 460.9603
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0005 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9931 ZZ= -39.7438
XY= 0.0000 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5834 YY= 2.5836 ZZ= -5.1670
XY= 0.0000 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0004 YYY= 0.0070 ZZZ= -0.0000 XYY= 0.0006
XXY= 0.0031 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0036
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9366 YYYY= -276.8966 ZZZZ= -47.0616 XXXY= 0.0000
XXXZ= -0.0001 YYYX= 0.0004 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3027 XXZZ= -64.1999 YYZZ= -64.1875
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0003
N-N= 2.029448440510D+02 E-N=-9.442143192209D+02 KE= 2.308755952584D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:14:37 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:14:38 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:14:38 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:14:44 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.79172114D-05 2.10682599D-04-6.34004371D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000191477 -0.000127124 -0.000000705
2 6 -0.000006625 -0.000798396 0.000000715
3 6 -0.000168223 0.000135189 0.000000591
4 1 0.000009040 0.000669983 0.000000138
5 1 0.000016231 -0.000022905 0.000000222
6 6 0.000182296 -0.000139846 -0.000001453
7 6 0.000045234 0.000172281 -0.000001596
8 1 -0.000023692 0.000013822 0.000000870
9 1 -0.000008695 -0.000020034 0.000000938
10 6 0.000139359 0.000116972 0.000001713
11 1 -0.000016459 -0.000014585 -0.000001145
12 1 0.000023010 0.000014642 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000798396 RMS 0.000190519
Leave Link 716 at Mon Aug 25 12:14:44 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 4 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:14:44 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401737298 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:14:44 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:14:44 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:14:44 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000000 0.000045
Rot= 1.000000 -0.000023 0.000001 -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 Mon Aug 25 12:14:45 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083193079
DIIS: error= 1.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083193079 IErMin= 1 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 1.14D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083247520 Delta-E= -0.000000054441 Rises=F Damp=F
DIIS: error= 1.31D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083247520 IErMin= 2 ErrMin= 1.31D-06
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.24D-06 DE=-5.44D-08 OVMax= 5.99D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083247619 Delta-E= -0.000000000099 Rises=F Damp=F
DIIS: error= 1.15D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083247619 IErMin= 3 ErrMin= 1.15D-06
ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.685D-03 0.408D+00 0.593D+00
Coeff: -0.685D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.32D-08 MaxDP=2.85D-06 DE=-9.92D-11 OVMax= 2.77D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083247711 Delta-E= -0.000000000092 Rises=F Damp=F
DIIS: error= 2.58D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083247711 IErMin= 4 ErrMin= 2.58D-07
ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 8.59D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Coeff: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=2.99D-07 DE=-9.16D-11 OVMax= 5.59D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083247716 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.68D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083247716 IErMin= 5 ErrMin= 3.68D-08
ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 3.64D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.189D-03 0.403D-01 0.871D-01 0.262D+00 0.611D+00
Coeff: -0.189D-03 0.403D-01 0.871D-01 0.262D+00 0.611D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.76D-09 MaxDP=8.51D-08 DE=-5.46D-12 OVMax= 3.69D-07
SCF Done: E(RPBE-PBE) = -232.019083248 A.U. after 5 cycles
NFock= 5 Conv=0.28D-08 -V/T= 2.0050
KE= 2.308742457874D+02 PE=-9.442039030284D+02 EE= 2.783704002634D+02
Leave Link 502 at Mon Aug 25 12:14:53 2025, MaxMem= 1703936000 cpu: 47.3 elap: 8.2
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65748 3.65749 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0000 YZ= 0.0020
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0000 YZ= 0.0020
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0003 ZZZ= -0.0019 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0008 XZZ= -0.0001 YZZ= -0.0000
YYZ= 0.0050 XYZ= 0.0003
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9320 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0002 YYYX= -0.0002 YYYZ= 0.0113 ZZZX= -0.0001
ZZZY= -0.0047 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= -0.0022 YYXZ= 0.0004 ZZXY= 0.0000
N-N= 2.029401737298D+02 E-N=-9.442039016769D+02 KE= 2.308742457874D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:14:53 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:14:53 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:14:53 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:14:59 2025, MaxMem= 1703936000 cpu: 49.9 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.16989499D-05 1.55306832D-05 2.41748315D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185921 -0.000103931 -0.000003372
2 6 0.000006054 -0.000191690 0.000060463
3 6 -0.000174634 0.000134063 -0.000012476
4 1 -0.000004584 0.000023888 -0.000043123
5 1 0.000016659 -0.000021576 -0.000000385
6 6 0.000178208 -0.000118909 -0.000004118
7 6 0.000045189 0.000170868 -0.000000905
8 1 -0.000023279 0.000012237 0.000007263
9 1 -0.000008690 -0.000019869 0.000003656
10 6 0.000145301 0.000115290 -0.000011355
11 1 -0.000016872 -0.000013389 -0.000001753
12 1 0.000022569 0.000013018 0.000006107
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191690 RMS 0.000083622
Leave Link 716 at Mon Aug 25 12:14:59 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 4 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:14:59 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401736706 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:15:00 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:15:00 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:15:00 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 -0.000045
Rot= 1.000000 0.000023 -0.000001 -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 Mon Aug 25 12:15:00 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083192544
DIIS: error= 1.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083192544 IErMin= 1 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 1.14D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083246981 Delta-E= -0.000000054437 Rises=F Damp=F
DIIS: error= 1.31D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083246981 IErMin= 2 ErrMin= 1.31D-06
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.24D-06 DE=-5.44D-08 OVMax= 5.99D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083247081 Delta-E= -0.000000000100 Rises=F Damp=F
DIIS: error= 1.16D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083247081 IErMin= 3 ErrMin= 1.16D-06
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.684D-03 0.408D+00 0.593D+00
Coeff: -0.684D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.33D-08 MaxDP=2.86D-06 DE=-1.00D-10 OVMax= 2.77D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083247173 Delta-E= -0.000000000092 Rises=F Damp=F
DIIS: error= 2.59D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083247173 IErMin= 4 ErrMin= 2.59D-07
ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 8.62D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Coeff: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=3.00D-07 DE=-9.21D-11 OVMax= 5.64D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083247179 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 3.78D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083247179 IErMin= 5 ErrMin= 3.78D-08
ErrMax= 3.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 3.64D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.192D-03 0.409D-01 0.883D-01 0.265D+00 0.606D+00
Coeff: -0.192D-03 0.409D-01 0.883D-01 0.265D+00 0.606D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.79D-09 MaxDP=8.50D-08 DE=-5.57D-12 OVMax= 3.74D-07
SCF Done: E(RPBE-PBE) = -232.019083247 A.U. after 5 cycles
NFock= 5 Conv=0.28D-08 -V/T= 2.0050
KE= 2.308742457706D+02 PE=-9.442039029091D+02 EE= 2.783704002206D+02
Leave Link 502 at Mon Aug 25 12:15:08 2025, MaxMem= 1703936000 cpu: 47.7 elap: 8.6
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65748 3.65749 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0007
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0001 YZ= -0.0020
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0001 YZ= -0.0020
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0003 ZZZ= 0.0018 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0009 XZZ= -0.0001 YZZ= -0.0000
YYZ= -0.0053 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9320 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0001 YYYX= -0.0002 YYYZ= -0.0110 ZZZX= 0.0001
ZZZY= 0.0047 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= 0.0019 YYXZ= -0.0004 ZZXY= 0.0000
N-N= 2.029401736706D+02 E-N=-9.442039015535D+02 KE= 2.308742457706D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:15:09 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:15:09 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:15:09 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:15:15 2025, MaxMem= 1703936000 cpu: 50.4 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.15945392D-05 1.56861030D-05-2.54431767D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185922 -0.000103927 0.000001961
2 6 0.000006049 -0.000191684 -0.000059041
3 6 -0.000174632 0.000134064 0.000013657
4 1 -0.000004583 0.000023878 0.000043408
5 1 0.000016661 -0.000021578 0.000000830
6 6 0.000178210 -0.000118907 0.000001212
7 6 0.000045186 0.000170867 -0.000002287
8 1 -0.000023276 0.000012235 -0.000005523
9 1 -0.000008690 -0.000019872 -0.000001780
10 6 0.000145299 0.000115294 0.000014780
11 1 -0.000016871 -0.000013389 -0.000000537
12 1 0.000022570 0.000013018 -0.000006680
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191684 RMS 0.000083610
Leave Link 716 at Mon Aug 25 12:15:15 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 4 IXYZ=3 step-down number 1
Finish atom 4 at Mon Aug 25 12:15:15 2025
Leave Link 106 at Mon Aug 25 12:15:15 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9361947834 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:15:15 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:15:16 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:15:16 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000045 -0.000000 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000006 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:15:16 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082736077
DIIS: error= 1.78D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082736077 IErMin= 1 ErrMin= 1.78D-05
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.07D-06 MaxDP=6.27D-05 OVMax= 1.44D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082814878 Delta-E= -0.000000078801 Rises=F Damp=F
DIIS: error= 2.04D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082814878 IErMin= 1 ErrMin= 1.78D-05
ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.279D+00 0.721D+00
Coeff: 0.279D+00 0.721D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.23D-06 MaxDP=6.58D-05 DE=-7.88D-08 OVMax= 2.28D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082790049 Delta-E= 0.000000024829 Rises=F Damp=F
DIIS: error= 3.33D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082814878 IErMin= 1 ErrMin= 1.78D-05
ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 3.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.574D-01 0.544D+00 0.398D+00
Coeff: 0.574D-01 0.544D+00 0.398D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.67D-07 MaxDP=3.81D-05 DE= 2.48D-08 OVMax= 1.54D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082848262 Delta-E= -0.000000058213 Rises=F Damp=F
DIIS: error= 7.09D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082848262 IErMin= 4 ErrMin= 7.09D-06
ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 3.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.182D-01 0.289D+00 0.247D+00 0.446D+00
Coeff: 0.182D-01 0.289D+00 0.247D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.09D-07 MaxDP=6.27D-06 DE=-5.82D-08 OVMax= 3.49D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082850384 Delta-E= -0.000000002122 Rises=F Damp=F
DIIS: error= 2.50D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082850384 IErMin= 5 ErrMin= 2.50D-06
ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-10 BMatP= 2.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.607D-04 0.868D-01 0.919D-01 0.316D+00 0.505D+00
Coeff: 0.607D-04 0.868D-01 0.919D-01 0.316D+00 0.505D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.66D-08 MaxDP=2.30D-06 DE=-2.12D-09 OVMax= 1.11D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082850823 Delta-E= -0.000000000440 Rises=F Damp=F
DIIS: error= 2.25D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082850823 IErMin= 6 ErrMin= 2.25D-07
ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 4.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.477D-03 0.238D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Coeff: -0.477D-03 0.238D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.21D-08 MaxDP=2.29D-07 DE=-4.40D-10 OVMax= 1.43D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082850828 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 7.85D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082850828 IErMin= 7 ErrMin= 7.85D-08
ErrMax= 7.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 3.76D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.283D-03 0.941D-02 0.123D-01 0.471D-01 0.875D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.283D-03 0.941D-02 0.123D-01 0.471D-01 0.875D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.22D-09 MaxDP=1.32D-07 DE=-4.38D-12 OVMax= 4.13D-07
SCF Done: E(RPBE-PBE) = -232.019082851 A.U. after 7 cycles
NFock= 7 Conv=0.32D-08 -V/T= 2.0050
KE= 2.308730980173D+02 PE=-9.441950339373D+02 EE= 2.783666582858D+02
Leave Link 502 at Mon Aug 25 12:15:26 2025, MaxMem= 1703936000 cpu: 60.9 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88857 -9.88822 -9.88820
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67486 -0.67483 -0.54236
Alpha occ. eigenvalues -- -0.54233 -0.47138 -0.40914 -0.39846 -0.37372
Alpha occ. eigenvalues -- -0.37368 -0.33136 -0.30083 -0.30079 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02450 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08583 0.08586 0.09838 0.10921 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19264 0.19266 0.21430
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22756 0.23518 0.23521
Alpha virt. eigenvalues -- 0.29133 0.30231 0.30231 0.32491 0.32493
Alpha virt. eigenvalues -- 0.34408 0.37529 0.38249 0.38257 0.40574
Alpha virt. eigenvalues -- 0.40579 0.41506 0.42036 0.43480 0.44868
Alpha virt. eigenvalues -- 0.44874 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60788 0.60795 0.62367 0.63165 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72434 0.72441 0.74349 0.78893
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85449 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99731 0.99733
Alpha virt. eigenvalues -- 1.10974 1.12077 1.12078 1.15397 1.15399
Alpha virt. eigenvalues -- 1.16294 1.16296 1.19452 1.19457 1.22667
Alpha virt. eigenvalues -- 1.31404 1.32200 1.32460 1.39854 1.39858
Alpha virt. eigenvalues -- 1.41721 1.41724 1.42532 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59909 1.60034 1.60034 1.60778
Alpha virt. eigenvalues -- 1.62412 1.62423 1.63324 1.63327 1.68962
Alpha virt. eigenvalues -- 1.77243 1.82808 1.82833 1.95427 1.95456
Alpha virt. eigenvalues -- 1.99764 2.00084 2.01010 2.01018 2.07676
Alpha virt. eigenvalues -- 2.07679 2.14666 2.15889 2.15893 2.23908
Alpha virt. eigenvalues -- 2.37468 2.41481 2.41488 2.47335 2.47348
Alpha virt. eigenvalues -- 2.47463 2.48566 2.50363 2.56332 2.56352
Alpha virt. eigenvalues -- 2.58588 2.58769 2.58776 2.59090 2.59098
Alpha virt. eigenvalues -- 2.66205 2.66892 2.66900 2.71775 2.72391
Alpha virt. eigenvalues -- 2.72411 2.75944 2.76001 2.76027 2.76910
Alpha virt. eigenvalues -- 2.76917 2.82064 2.92444 3.02194 3.02199
Alpha virt. eigenvalues -- 3.02806 3.02815 3.04446 3.04467 3.05544
Alpha virt. eigenvalues -- 3.05545 3.10548 3.12823 3.12840 3.16041
Alpha virt. eigenvalues -- 3.16507 3.16520 3.22910 3.26418 3.27720
Alpha virt. eigenvalues -- 3.27734 3.31108 3.35713 3.36447 3.36449
Alpha virt. eigenvalues -- 3.40983 3.42689 3.42692 3.50118 3.56278
Alpha virt. eigenvalues -- 3.56285 3.65525 3.65739 3.65748 3.70090
Alpha virt. eigenvalues -- 3.77628 3.89648 3.89688 3.95961 3.96455
Alpha virt. eigenvalues -- 3.96471 4.01027 4.09677 4.09678 4.10117
Alpha virt. eigenvalues -- 4.11967 4.11973 4.17211 4.17225 4.18722
Alpha virt. eigenvalues -- 4.18725 4.51752 4.54960 4.54965 4.55121
Alpha virt. eigenvalues -- 4.71413 4.71456 4.78441 4.78467 5.07342
Alpha virt. eigenvalues -- 5.07358 5.16912 5.18876 5.30113 5.51984
Alpha virt. eigenvalues -- 21.60770 22.24844 22.24877 22.33932 22.33978
Alpha virt. eigenvalues -- 22.74897
Electronic spatial extent (au): <R**2>= 460.9962
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= 0.0004 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9930 YY= -31.9954 ZZ= -39.7457
XY= 0.0008 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5850 YY= 2.5826 ZZ= -5.1676
XY= 0.0008 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0026 YYY= 0.0044 ZZZ= -0.0000 XYY= -0.0034
XXY= 0.0008 XXZ= 0.0000 XZZ= -0.0029 YZZ= 0.0012
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9494 YYYY= -276.9415 ZZZZ= -47.0641 XXXY= 0.0041
XXXZ= -0.0001 YYYX= 0.0125 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3185 XXZZ= -64.2077 YYZZ= -64.2006
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0039
N-N= 2.029361947834D+02 E-N=-9.441950264668D+02 KE= 2.308730980173D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:15:26 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:15:26 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:15:26 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:15:32 2025, MaxMem= 1703936000 cpu: 50.4 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-9.05787398D-05 1.56596294D-04-6.33584547D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000192259 -0.000099668 -0.000000705
2 6 0.000002538 -0.000191064 0.000000711
3 6 0.000292647 -0.000088712 0.000000587
4 1 -0.000004630 0.000024601 0.000000142
5 1 -0.000479342 0.000218656 0.000000226
6 6 0.000177813 -0.000117276 -0.000001453
7 6 0.000079678 0.000140510 -0.000001597
8 1 -0.000023211 0.000012029 0.000000870
9 1 -0.000010542 -0.000019424 0.000000938
10 6 0.000151091 0.000122909 0.000001712
11 1 -0.000014915 -0.000014945 -0.000001145
12 1 0.000021131 0.000012384 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000479342 RMS 0.000125472
Leave Link 716 at Mon Aug 25 12:15:32 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 5 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:15:32 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9441596049 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:15:32 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:15:33 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:15:33 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000045 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 0.000006 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:15:33 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082671607
DIIS: error= 1.88D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082671607 IErMin= 1 ErrMin= 1.88D-05
ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.24D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.07D-06 MaxDP=6.28D-05 OVMax= 1.52D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082750455 Delta-E= -0.000000078848 Rises=F Damp=F
DIIS: error= 2.00D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082750455 IErMin= 1 ErrMin= 1.88D-05
ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 1.24D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.280D+00 0.720D+00
Coeff: 0.280D+00 0.720D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.23D-06 MaxDP=6.59D-05 DE=-7.88D-08 OVMax= 2.29D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082725711 Delta-E= 0.000000024743 Rises=F Damp=F
DIIS: error= 3.22D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082750455 IErMin= 1 ErrMin= 1.88D-05
ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 3.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.576D-01 0.544D+00 0.399D+00
Coeff: 0.576D-01 0.544D+00 0.399D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.67D-07 MaxDP=3.81D-05 DE= 2.47D-08 OVMax= 1.52D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082783970 Delta-E= -0.000000058258 Rises=F Damp=F
DIIS: error= 6.72D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082783970 IErMin= 4 ErrMin= 6.72D-06
ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 3.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D-01 0.288D+00 0.247D+00 0.446D+00
Coeff: 0.183D-01 0.288D+00 0.247D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.10D-07 MaxDP=6.28D-06 DE=-5.83D-08 OVMax= 3.49D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082786098 Delta-E= -0.000000002128 Rises=F Damp=F
DIIS: error= 2.44D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082786098 IErMin= 5 ErrMin= 2.44D-06
ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 2.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.721D-04 0.867D-01 0.919D-01 0.316D+00 0.505D+00
Coeff: 0.721D-04 0.867D-01 0.919D-01 0.316D+00 0.505D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.68D-08 MaxDP=2.31D-06 DE=-2.13D-09 OVMax= 9.79D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019082786544 Delta-E= -0.000000000447 Rises=F Damp=F
DIIS: error= 2.22D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082786544 IErMin= 6 ErrMin= 2.22D-07
ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 4.26D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.475D-03 0.237D-01 0.287D-01 0.106D+00 0.192D+00 0.650D+00
Coeff: -0.475D-03 0.237D-01 0.287D-01 0.106D+00 0.192D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.21D-08 MaxDP=2.29D-07 DE=-4.47D-10 OVMax= 1.32D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082786545 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 8.03D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082786545 IErMin= 7 ErrMin= 8.03D-08
ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 3.76D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.283D-03 0.939D-02 0.123D-01 0.472D-01 0.875D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.283D-03 0.939D-02 0.123D-01 0.472D-01 0.875D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.22D-09 MaxDP=1.33D-07 DE=-1.25D-12 OVMax= 4.06D-07
SCF Done: E(RPBE-PBE) = -232.019082787 A.U. after 7 cycles
NFock= 7 Conv=0.32D-08 -V/T= 2.0050
KE= 2.308753973839D+02 PE=-9.442127852339D+02 EE= 2.783741454585D+02
Leave Link 502 at Mon Aug 25 12:15:43 2025, MaxMem= 1703936000 cpu: 60.7 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88853 -9.88818 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77691 -0.67487 -0.67485 -0.54240
Alpha occ. eigenvalues -- -0.54235 -0.47142 -0.40921 -0.39845 -0.37374
Alpha occ. eigenvalues -- -0.37371 -0.33135 -0.30085 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04274 0.02457 0.05923 0.05927
Alpha virt. eigenvalues -- 0.08586 0.08589 0.09838 0.10927 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19267 0.19269 0.21431
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23520 0.23523
Alpha virt. eigenvalues -- 0.29140 0.30232 0.30232 0.32494 0.32496
Alpha virt. eigenvalues -- 0.34418 0.37530 0.38257 0.38265 0.40579
Alpha virt. eigenvalues -- 0.40584 0.41508 0.42037 0.43483 0.44875
Alpha virt. eigenvalues -- 0.44880 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60801 0.62367 0.63168 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72448 0.74358 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85458 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97056 0.99733 0.99735
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12078 1.15398 1.15400
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19456 1.22662
Alpha virt. eigenvalues -- 1.31409 1.32202 1.32463 1.39851 1.39856
Alpha virt. eigenvalues -- 1.41724 1.41727 1.42532 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59906 1.60035 1.60035 1.60794
Alpha virt. eigenvalues -- 1.62418 1.62428 1.63324 1.63330 1.68969
Alpha virt. eigenvalues -- 1.77248 1.82833 1.82857 1.95456 1.95483
Alpha virt. eigenvalues -- 1.99789 2.00091 2.01014 2.01020 2.07682
Alpha virt. eigenvalues -- 2.07685 2.14670 2.15897 2.15899 2.23909
Alpha virt. eigenvalues -- 2.37505 2.41488 2.41494 2.47354 2.47367
Alpha virt. eigenvalues -- 2.47477 2.48562 2.50359 2.56357 2.56376
Alpha virt. eigenvalues -- 2.58616 2.58789 2.58795 2.59095 2.59101
Alpha virt. eigenvalues -- 2.66211 2.66886 2.66895 2.71787 2.72404
Alpha virt. eigenvalues -- 2.72424 2.75952 2.76035 2.76064 2.76913
Alpha virt. eigenvalues -- 2.76919 2.82072 2.92461 3.02186 3.02194
Alpha virt. eigenvalues -- 3.02803 3.02813 3.04468 3.04488 3.05541
Alpha virt. eigenvalues -- 3.05544 3.10561 3.12839 3.12853 3.16041
Alpha virt. eigenvalues -- 3.16518 3.16528 3.22897 3.26418 3.27734
Alpha virt. eigenvalues -- 3.27747 3.31080 3.35734 3.36449 3.36451
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42690 3.50156 3.56273
Alpha virt. eigenvalues -- 3.56278 3.65541 3.65746 3.65758 3.70089
Alpha virt. eigenvalues -- 3.77670 3.89687 3.89728 3.95979 3.96469
Alpha virt. eigenvalues -- 3.96487 4.01051 4.09676 4.09679 4.10129
Alpha virt. eigenvalues -- 4.11969 4.11974 4.17230 4.17243 4.18727
Alpha virt. eigenvalues -- 4.18731 4.51752 4.54964 4.54965 4.55126
Alpha virt. eigenvalues -- 4.71460 4.71501 4.78458 4.78472 5.07380
Alpha virt. eigenvalues -- 5.07393 5.16950 5.18870 5.30141 5.52022
Alpha virt. eigenvalues -- 21.60818 22.24878 22.24918 22.33984 22.34021
Alpha virt. eigenvalues -- 22.74976
Electronic spatial extent (au): <R**2>= 460.9632
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0003 Y= -0.0003 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9937 YY= -31.9929 ZZ= -39.7439
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5831 YY= 2.5839 ZZ= -5.1671
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0031 YYY= -0.0037 ZZZ= -0.0000 XYY= 0.0044
XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0028 YZZ= -0.0013
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9147 YYYY= -276.9244 ZZZZ= -47.0618 XXXY= -0.0053
XXXZ= -0.0001 YYYX= -0.0129 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3033 XXZZ= -64.1920 YYZZ= -64.1970
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0039
N-N= 2.029441596049D+02 E-N=-9.442127926363D+02 KE= 2.308753973839D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:15:43 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:15:43 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:15:43 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:15:49 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.29750978D-04-1.27715219D-04-6.34017941D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000179465 -0.000108241 -0.000000706
2 6 0.000009471 -0.000192826 0.000000711
3 6 -0.000643998 0.000358404 0.000000594
4 1 -0.000004508 0.000023729 0.000000142
5 1 0.000514722 -0.000263444 0.000000218
6 6 0.000178537 -0.000120661 -0.000001453
7 6 0.000010551 0.000201294 -0.000001596
8 1 -0.000023321 0.000012454 0.000000870
9 1 -0.000006819 -0.000020275 0.000000938
10 6 0.000139520 0.000107656 0.000001713
11 1 -0.000018750 -0.000011785 -0.000001145
12 1 0.000024058 0.000013697 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000643998 RMS 0.000173193
Leave Link 716 at Mon Aug 25 12:15:49 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 5 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:15:50 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9426089632 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:15:50 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:15:50 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:15:50 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000045 -0.000000
Rot= 1.000000 -0.000000 -0.000000 -0.000010 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:15:50 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082946573
DIIS: error= 1.02D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082946573 IErMin= 1 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 6.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.76D-06 MaxDP=7.50D-05 OVMax= 1.02D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082997376 Delta-E= -0.000000050803 Rises=F Damp=F
DIIS: error= 1.21D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082997376 IErMin= 1 ErrMin= 1.02D-05
ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 6.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D+00 0.776D+00
Coeff: 0.224D+00 0.776D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.37D-07 MaxDP=4.34D-05 DE=-5.08D-08 OVMax= 1.51D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082980485 Delta-E= 0.000000016891 Rises=F Damp=F
DIIS: error= 2.22D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082997376 IErMin= 1 ErrMin= 1.02D-05
ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.404D-01 0.580D+00 0.379D+00
Coeff: 0.404D-01 0.580D+00 0.379D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.07D-07 MaxDP=2.63D-05 DE= 1.69D-08 OVMax= 1.03D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019083010306 Delta-E= -0.000000029821 Rises=F Damp=F
DIIS: error= 4.50D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083010306 IErMin= 4 ErrMin= 4.50D-06
ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-10 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-01 0.308D+00 0.234D+00 0.447D+00
Coeff: 0.116D-01 0.308D+00 0.234D+00 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-07 MaxDP=3.95D-06 DE=-2.98D-08 OVMax= 2.07D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019083011230 Delta-E= -0.000000000924 Rises=F Damp=F
DIIS: error= 1.47D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083011230 IErMin= 5 ErrMin= 1.47D-06
ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 9.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.209D-03 0.101D+00 0.915D-01 0.316D+00 0.492D+00
Coeff: -0.209D-03 0.101D+00 0.915D-01 0.316D+00 0.492D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.30D-08 MaxDP=1.61D-06 DE=-9.24D-10 OVMax= 6.39D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019083011425 Delta-E= -0.000000000195 Rises=F Damp=F
DIIS: error= 1.11D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083011425 IErMin= 6 ErrMin= 1.11D-07
ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.386D-03 0.284D-01 0.286D-01 0.105D+00 0.185D+00 0.654D+00
Coeff: -0.386D-03 0.284D-01 0.286D-01 0.105D+00 0.185D+00 0.654D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.39D-09 MaxDP=1.50D-07 DE=-1.95D-10 OVMax= 7.99D-07
SCF Done: E(RPBE-PBE) = -232.019083011 A.U. after 6 cycles
NFock= 6 Conv=0.74D-08 -V/T= 2.0050
KE= 2.308749475907D+02 PE=-9.442093435280D+02 EE= 2.783727039627D+02
Leave Link 502 at Mon Aug 25 12:15:59 2025, MaxMem= 1703936000 cpu: 53.9 elap: 8.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88856 -9.88854 -9.88818 -9.88817
Alpha occ. eigenvalues -- -9.88800 -0.77691 -0.67486 -0.67485 -0.54239
Alpha occ. eigenvalues -- -0.54235 -0.47141 -0.40919 -0.39846 -0.37373
Alpha occ. eigenvalues -- -0.37371 -0.33135 -0.30085 -0.30080 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02456 0.05922 0.05925
Alpha virt. eigenvalues -- 0.08585 0.08589 0.09838 0.10926 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19266 0.19268 0.21431
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23519 0.23524
Alpha virt. eigenvalues -- 0.29139 0.30231 0.30232 0.32493 0.32495
Alpha virt. eigenvalues -- 0.34416 0.37530 0.38257 0.38262 0.40578
Alpha virt. eigenvalues -- 0.40583 0.41508 0.42037 0.43482 0.44874
Alpha virt. eigenvalues -- 0.44879 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60794 0.60799 0.62367 0.63167 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72446 0.74356 0.78894
Alpha virt. eigenvalues -- 0.78896 0.80646 0.84643 0.85456 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99735
Alpha virt. eigenvalues -- 1.10976 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19451 1.19456 1.22663
Alpha virt. eigenvalues -- 1.31408 1.32202 1.32463 1.39852 1.39856
Alpha virt. eigenvalues -- 1.41724 1.41726 1.42533 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60034 1.60035 1.60791
Alpha virt. eigenvalues -- 1.62418 1.62427 1.63325 1.63329 1.68968
Alpha virt. eigenvalues -- 1.77247 1.82831 1.82849 1.95455 1.95473
Alpha virt. eigenvalues -- 1.99784 2.00089 2.01011 2.01023 2.07682
Alpha virt. eigenvalues -- 2.07682 2.14669 2.15896 2.15898 2.23909
Alpha virt. eigenvalues -- 2.37498 2.41485 2.41495 2.47353 2.47361
Alpha virt. eigenvalues -- 2.47474 2.48563 2.50360 2.56355 2.56369
Alpha virt. eigenvalues -- 2.58611 2.58784 2.58792 2.59092 2.59103
Alpha virt. eigenvalues -- 2.66210 2.66886 2.66897 2.71785 2.72400
Alpha virt. eigenvalues -- 2.72423 2.75951 2.76032 2.76053 2.76910
Alpha virt. eigenvalues -- 2.76921 2.82071 2.92458 3.02189 3.02194
Alpha virt. eigenvalues -- 3.02801 3.02816 3.04468 3.04480 3.05542
Alpha virt. eigenvalues -- 3.05544 3.10559 3.12838 3.12848 3.16041
Alpha virt. eigenvalues -- 3.16514 3.16528 3.22900 3.26418 3.27734
Alpha virt. eigenvalues -- 3.27742 3.31085 3.35730 3.36449 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42691 3.50148 3.56275
Alpha virt. eigenvalues -- 3.56279 3.65538 3.65746 3.65755 3.70089
Alpha virt. eigenvalues -- 3.77662 3.89685 3.89714 3.95975 3.96469
Alpha virt. eigenvalues -- 3.96481 4.01046 4.09676 4.09679 4.10127
Alpha virt. eigenvalues -- 4.11968 4.11975 4.17229 4.17237 4.18726
Alpha virt. eigenvalues -- 4.18731 4.51752 4.54961 4.54967 4.55125
Alpha virt. eigenvalues -- 4.71459 4.71484 4.78447 4.78478 5.07373
Alpha virt. eigenvalues -- 5.07385 5.16942 5.18871 5.30135 5.52014
Alpha virt. eigenvalues -- 21.60809 22.24877 22.24905 22.33983 22.34004
Alpha virt. eigenvalues -- 22.74960
Electronic spatial extent (au): <R**2>= 460.9696
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= 0.0001 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9913 YY= -31.9957 ZZ= -39.7443
XY= 0.0005 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5857 YY= 2.5814 ZZ= -5.1672
XY= 0.0005 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0074 YYY= -0.0011 ZZZ= -0.0000 XYY= -0.0021
XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0012 YZZ= -0.0017
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9056 YYYY= -276.9279 ZZZZ= -47.0622 XXXY= -0.0071
XXXZ= -0.0001 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3142 XXZZ= -64.1969 YYZZ= -64.1959
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0033
N-N= 2.029426089632D+02 E-N=-9.442093277573D+02 KE= 2.308749475907D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:15:59 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:15:59 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:15:59 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:16:05 2025, MaxMem= 1703936000 cpu: 49.7 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.61823216D-04 4.98197116D-05-6.33966832D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000237334 -0.000082764 -0.000000705
2 6 0.000008848 -0.000181876 0.000000711
3 6 -0.000398651 0.000373156 0.000000593
4 1 -0.000007162 0.000025534 0.000000142
5 1 0.000258127 -0.000271503 0.000000220
6 6 0.000179868 -0.000117587 -0.000001453
7 6 0.000070490 0.000151123 -0.000001596
8 1 -0.000023446 0.000012058 0.000000870
9 1 -0.000009553 -0.000021415 0.000000938
10 6 0.000151006 0.000116248 0.000001713
11 1 -0.000015411 -0.000014034 -0.000001145
12 1 0.000023219 0.000011058 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000398651 RMS 0.000134185
Leave Link 716 at Mon Aug 25 12:16:05 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 5 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:16:05 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9377415585 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:16:05 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:16:06 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:16:06 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000045 0.000000
Rot= 1.000000 0.000000 -0.000000 0.000010 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:16:06 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083028193
DIIS: error= 1.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083028193 IErMin= 1 ErrMin= 1.05D-05
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 6.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.76D-06 MaxDP=7.50D-05 OVMax= 9.94D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083078976 Delta-E= -0.000000050783 Rises=F Damp=F
DIIS: error= 1.01D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083078976 IErMin= 2 ErrMin= 1.01D-05
ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 6.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D+00 0.776D+00
Coeff: 0.224D+00 0.776D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.37D-07 MaxDP=4.34D-05 DE=-5.08D-08 OVMax= 1.49D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019083062059 Delta-E= 0.000000016917 Rises=F Damp=F
DIIS: error= 1.79D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083078976 IErMin= 2 ErrMin= 1.01D-05
ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.403D-01 0.581D+00 0.379D+00
Coeff: 0.403D-01 0.581D+00 0.379D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.07D-07 MaxDP=2.63D-05 DE= 1.69D-08 OVMax= 1.09D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019083091904 Delta-E= -0.000000029845 Rises=F Damp=F
DIIS: error= 3.40D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083091904 IErMin= 4 ErrMin= 3.40D-06
ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-10 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-01 0.308D+00 0.234D+00 0.446D+00
Coeff: 0.116D-01 0.308D+00 0.234D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-07 MaxDP=3.94D-06 DE=-2.98D-08 OVMax= 2.29D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019083092826 Delta-E= -0.000000000922 Rises=F Damp=F
DIIS: error= 1.21D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083092826 IErMin= 5 ErrMin= 1.21D-06
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 9.49D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.212D-03 0.101D+00 0.914D-01 0.315D+00 0.493D+00
Coeff: -0.212D-03 0.101D+00 0.914D-01 0.315D+00 0.493D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.30D-08 MaxDP=1.60D-06 DE=-9.22D-10 OVMax= 7.16D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019083093022 Delta-E= -0.000000000196 Rises=F Damp=F
DIIS: error= 1.01D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083093022 IErMin= 6 ErrMin= 1.01D-07
ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.82D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.387D-03 0.285D-01 0.287D-01 0.105D+00 0.185D+00 0.652D+00
Coeff: -0.387D-03 0.285D-01 0.287D-01 0.105D+00 0.185D+00 0.652D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.41D-09 MaxDP=1.51D-07 DE=-1.96D-10 OVMax= 8.53D-07
SCF Done: E(RPBE-PBE) = -232.019083093 A.U. after 6 cycles
NFock= 6 Conv=0.74D-08 -V/T= 2.0050
KE= 2.308735456584D+02 PE=-9.441984670797D+02 EE= 2.783680967699D+02
Leave Link 502 at Mon Aug 25 12:16:15 2025, MaxMem= 1703936000 cpu: 53.8 elap: 8.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88871 -9.88858 -9.88856 -9.88821 -9.88819
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67486 -0.67484 -0.54237
Alpha occ. eigenvalues -- -0.54233 -0.47139 -0.40915 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37369 -0.33136 -0.30083 -0.30080 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02452 0.05920 0.05923
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09838 0.10922 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19265 0.19267 0.21430
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23519 0.23521
Alpha virt. eigenvalues -- 0.29134 0.30231 0.30232 0.32492 0.32494
Alpha virt. eigenvalues -- 0.34410 0.37529 0.38252 0.38257 0.40575
Alpha virt. eigenvalues -- 0.40580 0.41506 0.42036 0.43481 0.44870
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60790 0.60795 0.62367 0.63165 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72437 0.72442 0.74351 0.78893
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85450 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99734
Alpha virt. eigenvalues -- 1.10974 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19457 1.22666
Alpha virt. eigenvalues -- 1.31405 1.32200 1.32460 1.39854 1.39857
Alpha virt. eigenvalues -- 1.41722 1.41724 1.42533 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59908 1.60034 1.60034 1.60781
Alpha virt. eigenvalues -- 1.62414 1.62423 1.63325 1.63327 1.68964
Alpha virt. eigenvalues -- 1.77244 1.82817 1.82834 1.95437 1.95456
Alpha virt. eigenvalues -- 1.99769 2.00085 2.01010 2.01020 2.07676
Alpha virt. eigenvalues -- 2.07681 2.14667 2.15891 2.15894 2.23908
Alpha virt. eigenvalues -- 2.37475 2.41481 2.41490 2.47340 2.47350
Alpha virt. eigenvalues -- 2.47465 2.48565 2.50362 2.56340 2.56354
Alpha virt. eigenvalues -- 2.58594 2.58773 2.58779 2.59090 2.59099
Alpha virt. eigenvalues -- 2.66206 2.66891 2.66899 2.71778 2.72394
Alpha virt. eigenvalues -- 2.72413 2.75947 2.76011 2.76030 2.76910
Alpha virt. eigenvalues -- 2.76918 2.82066 2.92447 3.02194 3.02197
Alpha virt. eigenvalues -- 3.02803 3.02818 3.04455 3.04467 3.05544
Alpha virt. eigenvalues -- 3.05544 3.10551 3.12829 3.12840 3.16041
Alpha virt. eigenvalues -- 3.16508 3.16523 3.22907 3.26418 3.27725
Alpha virt. eigenvalues -- 3.27734 3.31102 3.35717 3.36447 3.36449
Alpha virt. eigenvalues -- 3.40984 3.42689 3.42692 3.50125 3.56278
Alpha virt. eigenvalues -- 3.56283 3.65528 3.65740 3.65751 3.70090
Alpha virt. eigenvalues -- 3.77636 3.89662 3.89689 3.95965 3.96461
Alpha virt. eigenvalues -- 3.96471 4.01031 4.09676 4.09679 4.10120
Alpha virt. eigenvalues -- 4.11968 4.11973 4.17215 4.17229 4.18723
Alpha virt. eigenvalues -- 4.18726 4.51752 4.54961 4.54965 4.55122
Alpha virt. eigenvalues -- 4.71430 4.71457 4.78444 4.78469 5.07351
Alpha virt. eigenvalues -- 5.07363 5.16919 5.18875 5.30118 5.51992
Alpha virt. eigenvalues -- 21.60780 22.24857 22.24879 22.33949 22.33980
Alpha virt. eigenvalues -- 22.74912
Electronic spatial extent (au): <R**2>= 460.9897
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= -0.0001 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9954 YY= -31.9927 ZZ= -39.7453
XY= -0.0007 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5824 YY= 2.5851 ZZ= -5.1675
XY= -0.0007 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0069 YYY= 0.0019 ZZZ= -0.0000 XYY= 0.0031
XXY= 0.0007 XXZ= 0.0000 XZZ= -0.0013 YZZ= 0.0016
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9585 YYYY= -276.9379 ZZZZ= -47.0636 XXXY= 0.0059
XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3076 XXZZ= -64.2028 YYZZ= -64.2017
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0033
N-N= 2.029377415585D+02 E-N=-9.441984831941D+02 KE= 2.308735456584D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:16:15 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:16:15 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:16:15 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:16:21 2025, MaxMem= 1703936000 cpu: 50.1 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.22482637D-04-2.09712996D-05-6.33781537D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000134518 -0.000125048 -0.000000706
2 6 0.000003156 -0.000201990 0.000000711
3 6 0.000048589 -0.000105084 0.000000588
4 1 -0.000001981 0.000022799 0.000000142
5 1 -0.000223989 0.000228260 0.000000225
6 6 0.000176483 -0.000120342 -0.000001453
7 6 0.000019818 0.000190624 -0.000001596
8 1 -0.000023086 0.000012424 0.000000870
9 1 -0.000007821 -0.000018282 0.000000938
10 6 0.000139623 0.000114320 0.000001713
11 1 -0.000018250 -0.000012697 -0.000001145
12 1 0.000021976 0.000015016 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000228260 RMS 0.000092491
Leave Link 716 at Mon Aug 25 12:16:21 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 5 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:16:21 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401737358 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:16:21 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:16:21 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:16:22 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000000 0.000045
Rot= 1.000000 0.000012 0.000020 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 Mon Aug 25 12:16:22 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083193209
DIIS: error= 9.53D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083193209 IErMin= 1 ErrMin= 9.53D-06
ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 1.09D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083247649 Delta-E= -0.000000054440 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083247649 IErMin= 2 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.01D-06 DE=-5.44D-08 OVMax= 6.85D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083247748 Delta-E= -0.000000000099 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083247748 IErMin= 3 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.685D-03 0.408D+00 0.593D+00
Coeff: -0.685D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.32D-08 MaxDP=2.85D-06 DE=-9.93D-11 OVMax= 3.03D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083247838 Delta-E= -0.000000000090 Rises=F Damp=F
DIIS: error= 2.49D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083247838 IErMin= 4 ErrMin= 2.49D-07
ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 8.59D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.566D-03 0.128D+00 0.250D+00 0.623D+00
Coeff: -0.566D-03 0.128D+00 0.250D+00 0.623D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=3.00D-07 DE=-8.98D-11 OVMax= 6.23D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083247847 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 5.24D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083247847 IErMin= 5 ErrMin= 5.24D-08
ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 3.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.192D-03 0.409D-01 0.884D-01 0.265D+00 0.606D+00
Coeff: -0.192D-03 0.409D-01 0.884D-01 0.265D+00 0.606D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.84D-09 MaxDP=8.45D-08 DE=-9.04D-12 OVMax= 4.00D-07
SCF Done: E(RPBE-PBE) = -232.019083248 A.U. after 5 cycles
NFock= 5 Conv=0.28D-08 -V/T= 2.0050
KE= 2.308742457938D+02 PE=-9.442039030476D+02 EE= 2.783704002702D+02
Leave Link 502 at Mon Aug 25 12:16:29 2025, MaxMem= 1703936000 cpu: 46.9 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56280 3.65532 3.65747 3.65750 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0017 YZ= -0.0011
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0017 YZ= -0.0011
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= -0.0019 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0036 XZZ= -0.0001 YZZ= -0.0001
YYZ= 0.0006 XYZ= -0.0025
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0054 YYYX= -0.0002 YYYZ= 0.0009 ZZZX= -0.0040
ZZZY= 0.0024 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= -0.0057 YYXZ= 0.0023 ZZXY= 0.0000
N-N= 2.029401737358D+02 E-N=-9.442039017062D+02 KE= 2.308742457938D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:16:29 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:16:29 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:16:29 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:16:36 2025, MaxMem= 1703936000 cpu: 50.6 elap: 6.4
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.21637459D-05 1.46026461D-05 2.41762205D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185904 -0.000103961 -0.000003373
2 6 0.000006070 -0.000191941 -0.000012357
3 6 -0.000174433 0.000133913 0.000060363
4 1 -0.000004580 0.000024161 -0.000000466
5 1 0.000016429 -0.000021432 -0.000043066
6 6 0.000178188 -0.000118917 -0.000000762
7 6 0.000045204 0.000170880 -0.000004255
8 1 -0.000023296 0.000012252 0.000003588
9 1 -0.000008693 -0.000019846 0.000007330
10 6 0.000145324 0.000115247 -0.000011354
11 1 -0.000016874 -0.000013383 -0.000001753
12 1 0.000022565 0.000013026 0.000006105
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191941 RMS 0.000083616
Leave Link 716 at Mon Aug 25 12:16:36 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 5 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:16:36 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401736646 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:16:36 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:16:36 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:16:36 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000000 -0.000045
Rot= 1.000000 -0.000012 -0.000020 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 Mon Aug 25 12:16:36 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083192373
DIIS: error= 9.54D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083192373 IErMin= 1 ErrMin= 9.54D-06
ErrMax= 9.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 1.09D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083246808 Delta-E= -0.000000054435 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083246808 IErMin= 2 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.01D-06 DE=-5.44D-08 OVMax= 6.85D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083246908 Delta-E= -0.000000000100 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083246908 IErMin= 3 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.684D-03 0.408D+00 0.593D+00
Coeff: -0.684D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.33D-08 MaxDP=2.86D-06 DE=-9.96D-11 OVMax= 3.03D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083246999 Delta-E= -0.000000000091 Rises=F Damp=F
DIIS: error= 2.49D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083246999 IErMin= 4 ErrMin= 2.49D-07
ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 8.62D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Coeff: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=3.00D-07 DE=-9.11D-11 OVMax= 6.30D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083247002 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 5.43D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083247002 IErMin= 5 ErrMin= 5.43D-08
ErrMax= 5.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 3.64D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.197D-03 0.420D-01 0.903D-01 0.270D+00 0.598D+00
Coeff: -0.197D-03 0.420D-01 0.903D-01 0.270D+00 0.598D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.90D-09 MaxDP=8.39D-08 DE=-3.41D-12 OVMax= 4.10D-07
SCF Done: E(RPBE-PBE) = -232.019083247 A.U. after 5 cycles
NFock= 5 Conv=0.29D-08 -V/T= 2.0050
KE= 2.308742457755D+02 PE=-9.442039029027D+02 EE= 2.783704002155D+02
Leave Link 502 at Mon Aug 25 12:16:44 2025, MaxMem= 1703936000 cpu: 46.7 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56280 3.65532 3.65747 3.65750 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0007
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0017 YZ= 0.0011
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0017 YZ= 0.0011
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= 0.0018 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0035 XZZ= -0.0001 YZZ= -0.0001
YYZ= -0.0010 XYZ= 0.0028
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0055 YYYX= -0.0002 YYYZ= -0.0006 ZZZX= 0.0040
ZZZY= -0.0024 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= 0.0054 YYXZ= -0.0023 ZZXY= 0.0000
N-N= 2.029401736646D+02 E-N=-9.442039015642D+02 KE= 2.308742457755D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:16:44 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:16:44 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.2
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:16:44 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:16:51 2025, MaxMem= 1703936000 cpu: 50.4 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.22151612D-05 1.44300068D-05-2.54450436D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185901 -0.000103964 0.000001962
2 6 0.000006071 -0.000191940 0.000013778
3 6 -0.000174429 0.000133904 -0.000059182
4 1 -0.000004580 0.000024164 0.000000750
5 1 0.000016419 -0.000021425 0.000043511
6 6 0.000178185 -0.000118920 -0.000002143
7 6 0.000045207 0.000170882 0.000001062
8 1 -0.000023298 0.000012254 -0.000001848
9 1 -0.000008694 -0.000019843 -0.000005454
10 6 0.000145326 0.000115243 0.000014779
11 1 -0.000016874 -0.000013381 -0.000000537
12 1 0.000022566 0.000013027 -0.000006678
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191940 RMS 0.000083611
Leave Link 716 at Mon Aug 25 12:16:51 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 5 IXYZ=3 step-down number 1
Finish atom 5 at Mon Aug 25 12:16:51 2025
Leave Link 106 at Mon Aug 25 12:16:51 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9537373054 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:16:51 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:16:51 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:16:51 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000270 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 0.000020 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:16:51 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081886699
DIIS: error= 3.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081886699 IErMin= 1 ErrMin= 3.05D-05
ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-07 BMatP= 5.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=6.52D-06 MaxDP=1.34D-04 OVMax= 3.23D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082326528 Delta-E= -0.000000439829 Rises=F Damp=F
DIIS: error= 2.48D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082326528 IErMin= 2 ErrMin= 2.48D-05
ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 5.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D+00 0.817D+00
Coeff: 0.183D+00 0.817D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=9.97D-05 DE=-4.40D-07 OVMax= 3.23D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082236981 Delta-E= 0.000000089547 Rises=F Damp=F
DIIS: error= 3.94D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082326528 IErMin= 2 ErrMin= 2.48D-05
ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 8.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.332D-01 0.574D+00 0.393D+00
Coeff: 0.332D-01 0.574D+00 0.393D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=7.01D-05 DE= 8.95D-08 OVMax= 2.58D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082394882 Delta-E= -0.000000157901 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082394882 IErMin= 4 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-09 BMatP= 8.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.730D-02 0.280D+00 0.248D+00 0.465D+00
Coeff: 0.730D-02 0.280D+00 0.248D+00 0.465D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.57D-07 MaxDP=1.21D-05 DE=-1.58D-07 OVMax= 6.69D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082403299 Delta-E= -0.000000008416 Rises=F Damp=F
DIIS: error= 4.10D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082403299 IErMin= 5 ErrMin= 4.10D-06
ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 8.16D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.391D-03 0.117D+00 0.123D+00 0.337D+00 0.423D+00
Coeff: 0.391D-03 0.117D+00 0.123D+00 0.337D+00 0.423D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=4.07D-06 DE=-8.42D-09 OVMax= 2.13D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082405099 Delta-E= -0.000000001800 Rises=F Damp=F
DIIS: error= 4.07D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082405099 IErMin= 6 ErrMin= 4.07D-07
ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.495D-04 0.390D-01 0.444D-01 0.137D+00 0.196D+00 0.583D+00
Coeff: -0.495D-04 0.390D-01 0.444D-01 0.137D+00 0.196D+00 0.583D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.47D-08 MaxDP=5.25D-07 DE=-1.80D-09 OVMax= 2.14D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082405120 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 1.90D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082405120 IErMin= 7 ErrMin= 1.90D-07
ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 2.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.927D-04 0.131D-01 0.159D-01 0.524D-01 0.791D-01 0.347D+00
Coeff-Com: 0.493D+00
Coeff: -0.927D-04 0.131D-01 0.159D-01 0.524D-01 0.791D-01 0.347D+00
Coeff: 0.493D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-09 MaxDP=1.79D-07 DE=-2.05D-11 OVMax= 8.25D-07
SCF Done: E(RPBE-PBE) = -232.019082405 A.U. after 7 cycles
NFock= 7 Conv=0.80D-08 -V/T= 2.0050
KE= 2.308751762821D+02 PE=-9.442318513409D+02 EE= 2.783838553483D+02
Leave Link 502 at Mon Aug 25 12:17:01 2025, MaxMem= 1703936000 cpu: 60.5 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88853 -9.88818 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77697 -0.67492 -0.67483 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47141 -0.40910 -0.39850 -0.37376
Alpha occ. eigenvalues -- -0.37365 -0.33140 -0.30091 -0.30070 -0.23121
Alpha occ. eigenvalues -- -0.23113
Alpha virt. eigenvalues -- -0.04278 -0.04266 0.02450 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08585 0.08588 0.09845 0.10923 0.13258
Alpha virt. eigenvalues -- 0.18622 0.19075 0.19265 0.19271 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22757 0.23516 0.23534
Alpha virt. eigenvalues -- 0.29135 0.30230 0.30233 0.32493 0.32502
Alpha virt. eigenvalues -- 0.34414 0.37531 0.38248 0.38256 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41505 0.42036 0.43487 0.44869
Alpha virt. eigenvalues -- 0.44882 0.47014 0.47057 0.47075 0.60305
Alpha virt. eigenvalues -- 0.60795 0.60798 0.62381 0.63181 0.69726
Alpha virt. eigenvalues -- 0.69740 0.72440 0.72442 0.74357 0.78900
Alpha virt. eigenvalues -- 0.78904 0.80646 0.84642 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95157 0.97052 0.97055 0.99734 0.99739
Alpha virt. eigenvalues -- 1.10978 1.12080 1.12086 1.15394 1.15408
Alpha virt. eigenvalues -- 1.16300 1.16309 1.19458 1.19467 1.22673
Alpha virt. eigenvalues -- 1.31413 1.32210 1.32459 1.39857 1.39870
Alpha virt. eigenvalues -- 1.41722 1.41725 1.42537 1.42545 1.53882
Alpha virt. eigenvalues -- 1.55716 1.59902 1.60037 1.60040 1.60780
Alpha virt. eigenvalues -- 1.62423 1.62431 1.63315 1.63357 1.68969
Alpha virt. eigenvalues -- 1.77250 1.82819 1.82832 1.95443 1.95454
Alpha virt. eigenvalues -- 1.99778 2.00090 2.01007 2.01018 2.07673
Alpha virt. eigenvalues -- 2.07713 2.14669 2.15887 2.15904 2.23912
Alpha virt. eigenvalues -- 2.37486 2.41476 2.41479 2.47353 2.47359
Alpha virt. eigenvalues -- 2.47461 2.48574 2.50369 2.56356 2.56367
Alpha virt. eigenvalues -- 2.58600 2.58780 2.58794 2.59092 2.59101
Alpha virt. eigenvalues -- 2.66218 2.66895 2.66910 2.71779 2.72404
Alpha virt. eigenvalues -- 2.72418 2.75953 2.76015 2.76035 2.76898
Alpha virt. eigenvalues -- 2.76917 2.82072 2.92440 3.02178 3.02201
Alpha virt. eigenvalues -- 3.02797 3.02821 3.04459 3.04465 3.05551
Alpha virt. eigenvalues -- 3.05568 3.10549 3.12839 3.12857 3.16041
Alpha virt. eigenvalues -- 3.16510 3.16547 3.22912 3.26424 3.27736
Alpha virt. eigenvalues -- 3.27747 3.31118 3.35761 3.36434 3.36465
Alpha virt. eigenvalues -- 3.41002 3.42713 3.42714 3.50144 3.56272
Alpha virt. eigenvalues -- 3.56293 3.65559 3.65742 3.65795 3.70105
Alpha virt. eigenvalues -- 3.77623 3.89668 3.89696 3.95992 3.96478
Alpha virt. eigenvalues -- 3.96507 4.01050 4.09680 4.09734 4.10135
Alpha virt. eigenvalues -- 4.11960 4.12041 4.17232 4.17278 4.18735
Alpha virt. eigenvalues -- 4.18780 4.51793 4.54950 4.54985 4.55153
Alpha virt. eigenvalues -- 4.71458 4.71476 4.78444 4.78492 5.07401
Alpha virt. eigenvalues -- 5.07405 5.16933 5.18902 5.30145 5.51977
Alpha virt. eigenvalues -- 21.60753 22.24870 22.24962 22.33972 22.34068
Alpha virt. eigenvalues -- 22.74973
Electronic spatial extent (au): <R**2>= 460.9295
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0003 Y= -0.0003 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9961 YY= -31.9939 ZZ= -39.7436
XY= 0.0039 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5818 YY= 2.5839 ZZ= -5.1657
XY= 0.0039 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0116 YYY= 0.0025 ZZZ= -0.0000 XYY= -0.0006
XXY= -0.0097 XXZ= 0.0000 XZZ= -0.0051 YZZ= 0.0013
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.8876 YYYY= -276.9304 ZZZZ= -47.0586 XXXY= 0.0151
XXXZ= -0.0001 YYYX= 0.0071 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3070 XXZZ= -64.1898 YYZZ= -64.1963
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0017
N-N= 2.029537373054D+02 E-N=-9.442318787186D+02 KE= 2.308751762821D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:17:01 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:17:01 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:17:01 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:17:08 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.23901952D-04-1.16296172D-04-6.32563630D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000081995 -0.000146297 -0.000000705
2 6 0.000529776 0.000025988 0.000000711
3 6 -0.000145184 0.000182724 0.000000591
4 1 -0.000010664 0.000020080 0.000000142
5 1 0.000016288 -0.000019865 0.000000223
6 6 -0.001113054 -0.000065369 -0.000001461
7 6 -0.000011541 0.000120527 -0.000001597
8 1 0.000443929 -0.000210424 0.000000879
9 1 -0.000000826 -0.000026252 0.000000938
10 6 0.000366338 0.000072385 0.000001712
11 1 -0.000020795 0.000039284 -0.000001145
12 1 0.000027727 0.000007217 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001113054 RMS 0.000236127
Leave Link 716 at Mon Aug 25 12:17:08 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 6 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:17:08 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9266219087 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:17:08 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:17:08 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:17:08 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000270 -0.000000 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000020 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:17:08 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081214128
DIIS: error= 3.06D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081214128 IErMin= 1 ErrMin= 3.06D-05
ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-07 BMatP= 5.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=6.50D-06 MaxDP=1.33D-04 OVMax= 3.25D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081653610 Delta-E= -0.000000439483 Rises=F Damp=F
DIIS: error= 2.53D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081653610 IErMin= 2 ErrMin= 2.53D-05
ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 5.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D+00 0.817D+00
Coeff: 0.183D+00 0.817D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=9.98D-05 DE=-4.39D-07 OVMax= 3.18D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081563855 Delta-E= 0.000000089756 Rises=F Damp=F
DIIS: error= 4.06D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081653610 IErMin= 2 ErrMin= 2.53D-05
ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 8.12D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.332D-01 0.574D+00 0.393D+00
Coeff: 0.332D-01 0.574D+00 0.393D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=7.02D-05 DE= 8.98D-08 OVMax= 2.56D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081721936 Delta-E= -0.000000158081 Rises=F Damp=F
DIIS: error= 1.09D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081721936 IErMin= 4 ErrMin= 1.09D-05
ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-09 BMatP= 8.12D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.730D-02 0.280D+00 0.247D+00 0.466D+00
Coeff: 0.730D-02 0.280D+00 0.247D+00 0.466D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.56D-07 MaxDP=1.22D-05 DE=-1.58D-07 OVMax= 6.68D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081730280 Delta-E= -0.000000008344 Rises=F Damp=F
DIIS: error= 3.97D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081730280 IErMin= 5 ErrMin= 3.97D-06
ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 8.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.392D-03 0.117D+00 0.123D+00 0.337D+00 0.422D+00
Coeff: 0.392D-03 0.117D+00 0.123D+00 0.337D+00 0.422D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=4.06D-06 DE=-8.34D-09 OVMax= 2.12D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081732091 Delta-E= -0.000000001811 Rises=F Damp=F
DIIS: error= 4.07D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081732091 IErMin= 6 ErrMin= 4.07D-07
ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.494D-04 0.391D-01 0.444D-01 0.138D+00 0.196D+00 0.582D+00
Coeff: -0.494D-04 0.391D-01 0.444D-01 0.138D+00 0.196D+00 0.582D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.47D-08 MaxDP=5.31D-07 DE=-1.81D-09 OVMax= 2.14D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081732106 Delta-E= -0.000000000016 Rises=F Damp=F
DIIS: error= 1.90D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081732106 IErMin= 7 ErrMin= 1.90D-07
ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 2.39D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.928D-04 0.131D-01 0.158D-01 0.525D-01 0.790D-01 0.346D+00
Coeff-Com: 0.494D+00
Coeff: -0.928D-04 0.131D-01 0.158D-01 0.525D-01 0.790D-01 0.346D+00
Coeff: 0.494D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.05D-09 MaxDP=1.84D-07 DE=-1.55D-11 OVMax= 8.19D-07
SCF Done: E(RPBE-PBE) = -232.019081732 A.U. after 7 cycles
NFock= 7 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308733234974D+02 PE=-9.441759772203D+02 EE= 2.783569500821D+02
Leave Link 502 at Mon Aug 25 12:17:18 2025, MaxMem= 1703936000 cpu: 60.5 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88857 -9.88822 -9.88820
Alpha occ. eigenvalues -- -9.88803 -0.77684 -0.67488 -0.67478 -0.54242
Alpha occ. eigenvalues -- -0.54231 -0.47139 -0.40924 -0.39842 -0.37378
Alpha occ. eigenvalues -- -0.37366 -0.33131 -0.30095 -0.30073 -0.23118
Alpha occ. eigenvalues -- -0.23109
Alpha virt. eigenvalues -- -0.04284 -0.04272 0.02458 0.05923 0.05927
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09832 0.10925 0.13260
Alpha virt. eigenvalues -- 0.18625 0.19076 0.19262 0.19268 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22759 0.23507 0.23525
Alpha virt. eigenvalues -- 0.29138 0.30229 0.30233 0.32484 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37528 0.38257 0.38266 0.40577
Alpha virt. eigenvalues -- 0.40582 0.41510 0.42037 0.43476 0.44866
Alpha virt. eigenvalues -- 0.44880 0.47006 0.47047 0.47065 0.60297
Alpha virt. eigenvalues -- 0.60791 0.60795 0.62353 0.63152 0.69716
Alpha virt. eigenvalues -- 0.69731 0.72441 0.72443 0.74350 0.78885
Alpha virt. eigenvalues -- 0.78889 0.80646 0.84644 0.85455 0.95146
Alpha virt. eigenvalues -- 0.95152 0.97058 0.97060 0.99727 0.99732
Alpha virt. eigenvalues -- 1.10972 1.12068 1.12074 1.15389 1.15403
Alpha virt. eigenvalues -- 1.16281 1.16291 1.19441 1.19450 1.22656
Alpha virt. eigenvalues -- 1.31400 1.32192 1.32464 1.39839 1.39854
Alpha virt. eigenvalues -- 1.41723 1.41726 1.42528 1.42535 1.53860
Alpha virt. eigenvalues -- 1.55702 1.59913 1.60028 1.60031 1.60793
Alpha virt. eigenvalues -- 1.62410 1.62418 1.63295 1.63339 1.68963
Alpha virt. eigenvalues -- 1.77242 1.82834 1.82846 1.95458 1.95467
Alpha virt. eigenvalues -- 1.99775 2.00084 2.01014 2.01024 2.07645
Alpha virt. eigenvalues -- 2.07690 2.14667 2.15885 2.15903 2.23904
Alpha virt. eigenvalues -- 2.37488 2.41497 2.41499 2.47343 2.47348
Alpha virt. eigenvalues -- 2.47479 2.48554 2.50353 2.56342 2.56352
Alpha virt. eigenvalues -- 2.58606 2.58769 2.58784 2.59090 2.59101
Alpha virt. eigenvalues -- 2.66198 2.66876 2.66893 2.71783 2.72397
Alpha virt. eigenvalues -- 2.72412 2.75946 2.76026 2.76047 2.76913
Alpha virt. eigenvalues -- 2.76931 2.82064 2.92465 3.02185 3.02210
Alpha virt. eigenvalues -- 3.02796 3.02822 3.04470 3.04476 3.05518
Alpha virt. eigenvalues -- 3.05536 3.10560 3.12821 3.12838 3.16040
Alpha virt. eigenvalues -- 3.16489 3.16527 3.22895 3.26412 3.27719
Alpha virt. eigenvalues -- 3.27732 3.31070 3.35687 3.36431 3.36465
Alpha virt. eigenvalues -- 3.40965 3.42665 3.42667 3.50129 3.56262
Alpha virt. eigenvalues -- 3.56287 3.65507 3.65700 3.65756 3.70074
Alpha virt. eigenvalues -- 3.77676 3.89678 3.89708 3.95948 3.96433
Alpha virt. eigenvalues -- 3.96464 4.01027 4.09619 4.09675 4.10112
Alpha virt. eigenvalues -- 4.11900 4.11984 4.17171 4.17222 4.18676
Alpha virt. eigenvalues -- 4.18722 4.51711 4.54940 4.54979 4.55094
Alpha virt. eigenvalues -- 4.71440 4.71457 4.78426 4.78476 5.07332
Alpha virt. eigenvalues -- 5.07334 5.16928 5.18844 5.30108 5.52029
Alpha virt. eigenvalues -- 21.60836 22.24794 22.24891 22.33892 22.33986
Alpha virt. eigenvalues -- 22.74900
Electronic spatial extent (au): <R**2>= 461.0299
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= 0.0004 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9907 YY= -31.9944 ZZ= -39.7460
XY= -0.0040 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5864 YY= 2.5826 ZZ= -5.1690
XY= -0.0040 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0122 YYY= -0.0018 ZZZ= -0.0000 XYY= 0.0016
XXY= 0.0101 XXZ= 0.0000 XZZ= 0.0050 YZZ= -0.0014
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9766 YYYY= -276.9354 ZZZZ= -47.0672 XXXY= -0.0162
XXXZ= -0.0001 YYYX= -0.0074 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3149 XXZZ= -64.2099 YYZZ= -64.2012
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0017
N-N= 2.029266219087D+02 E-N=-9.441759499005D+02 KE= 2.308733234974D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:17:18 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:17:18 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:17:18 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:17:25 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-8.21074258D-05 1.43898952D-04-6.35013695D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000289593 -0.000061634 -0.000000705
2 6 -0.000515157 -0.000408037 0.000000711
3 6 -0.000204069 0.000085335 0.000000590
4 1 0.000001541 0.000028258 0.000000143
5 1 0.000017047 -0.000023277 0.000000222
6 6 0.001468773 -0.000176460 -0.000001445
7 6 0.000101754 0.000221226 -0.000001595
8 1 -0.000492622 0.000236683 0.000000861
9 1 -0.000016539 -0.000013454 0.000000938
10 6 -0.000075746 0.000158557 0.000001713
11 1 -0.000012871 -0.000066055 -0.000001145
12 1 0.000017482 0.000018859 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001468773 RMS 0.000295948
Leave Link 716 at Mon Aug 25 12:17:25 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 6 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:17:25 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9318958415 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:17:25 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:17:25 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:17:25 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000270 0.000000
Rot= 1.000000 0.000000 0.000000 0.000033 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:17:25 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081316151
DIIS: error= 3.67D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081316151 IErMin= 1 ErrMin= 3.67D-05
ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=7.78D-06 MaxDP=1.52D-04 OVMax= 4.27D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081783696 Delta-E= -0.000000467546 Rises=F Damp=F
DIIS: error= 2.57D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081783696 IErMin= 2 ErrMin= 2.57D-05
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D+00 0.776D+00
Coeff: 0.224D+00 0.776D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.34D-06 MaxDP=1.07D-04 DE=-4.68D-07 OVMax= 3.72D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081658526 Delta-E= 0.000000125170 Rises=F Damp=F
DIIS: error= 5.57D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081783696 IErMin= 2 ErrMin= 2.57D-05
ErrMax= 5.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 1.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.384D-01 0.565D+00 0.396D+00
Coeff: 0.384D-01 0.565D+00 0.396D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.76D-06 MaxDP=7.30D-05 DE= 1.25D-07 OVMax= 2.86D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081884221 Delta-E= -0.000000225695 Rises=F Damp=F
DIIS: error= 1.61D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081884221 IErMin= 4 ErrMin= 1.61D-05
ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.816D-02 0.278D+00 0.253D+00 0.461D+00
Coeff: 0.816D-02 0.278D+00 0.253D+00 0.461D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.22D-07 MaxDP=1.46D-05 DE=-2.26D-07 OVMax= 7.54D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081896861 Delta-E= -0.000000012640 Rises=F Damp=F
DIIS: error= 4.40D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081896861 IErMin= 5 ErrMin= 4.40D-06
ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 1.18D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.792D-03 0.116D+00 0.125D+00 0.323D+00 0.435D+00
Coeff: 0.792D-03 0.116D+00 0.125D+00 0.323D+00 0.435D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.35D-07 MaxDP=5.27D-06 DE=-1.26D-08 OVMax= 1.87D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081898908 Delta-E= -0.000000002047 Rises=F Damp=F
DIIS: error= 3.16D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081898908 IErMin= 6 ErrMin= 3.16D-07
ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.97D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.503D-04 0.289D-01 0.345D-01 0.102D+00 0.163D+00 0.672D+00
Coeff: -0.503D-04 0.289D-01 0.345D-01 0.102D+00 0.163D+00 0.672D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.43D-08 MaxDP=4.97D-07 DE=-2.05D-09 OVMax= 1.56D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081898915 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 1.68D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081898915 IErMin= 7 ErrMin= 1.68D-07
ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 1.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.789D-04 0.124D-01 0.155D-01 0.472D-01 0.788D-01 0.400D+00
Coeff-Com: 0.446D+00
Coeff: -0.789D-04 0.124D-01 0.155D-01 0.472D-01 0.788D-01 0.400D+00
Coeff: 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.33D-09 MaxDP=1.59D-07 DE=-7.50D-12 OVMax= 6.14D-07
SCF Done: E(RPBE-PBE) = -232.019081899 A.U. after 7 cycles
NFock= 7 Conv=0.63D-08 -V/T= 2.0050
KE= 2.308736846867D+02 PE=-9.441868529242D+02 EE= 2.783621904971D+02
Leave Link 502 at Mon Aug 25 12:17:35 2025, MaxMem= 1703936000 cpu: 60.2 elap: 9.8
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88871 -9.88859 -9.88856 -9.88822 -9.88818
Alpha occ. eigenvalues -- -9.88802 -0.77687 -0.67491 -0.67477 -0.54242
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40921 -0.39844 -0.37378
Alpha occ. eigenvalues -- -0.37365 -0.33133 -0.30094 -0.30072 -0.23121
Alpha occ. eigenvalues -- -0.23107
Alpha virt. eigenvalues -- -0.04285 -0.04269 0.02456 0.05922 0.05926
Alpha virt. eigenvalues -- 0.08585 0.08587 0.09834 0.10925 0.13259
Alpha virt. eigenvalues -- 0.18625 0.19076 0.19260 0.19271 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22755 0.22759 0.23507 0.23529
Alpha virt. eigenvalues -- 0.29137 0.30229 0.30233 0.32483 0.32499
Alpha virt. eigenvalues -- 0.34412 0.37528 0.38257 0.38263 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41509 0.42037 0.43478 0.44863
Alpha virt. eigenvalues -- 0.44884 0.47007 0.47046 0.47070 0.60298
Alpha virt. eigenvalues -- 0.60792 0.60796 0.62358 0.63158 0.69721
Alpha virt. eigenvalues -- 0.69731 0.72440 0.72443 0.74351 0.78888
Alpha virt. eigenvalues -- 0.78892 0.80646 0.84644 0.85455 0.95145
Alpha virt. eigenvalues -- 0.95155 0.97056 0.97060 0.99728 0.99735
Alpha virt. eigenvalues -- 1.10973 1.12070 1.12077 1.15387 1.15407
Alpha virt. eigenvalues -- 1.16286 1.16293 1.19444 1.19453 1.22660
Alpha virt. eigenvalues -- 1.31402 1.32196 1.32463 1.39843 1.39856
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42530 1.42536 1.53864
Alpha virt. eigenvalues -- 1.55704 1.59911 1.60030 1.60033 1.60790
Alpha virt. eigenvalues -- 1.62412 1.62421 1.63306 1.63335 1.68964
Alpha virt. eigenvalues -- 1.77243 1.82834 1.82841 1.95453 1.95466
Alpha virt. eigenvalues -- 1.99776 2.00085 2.01010 2.01026 2.07656
Alpha virt. eigenvalues -- 2.07688 2.14667 2.15883 2.15905 2.23906
Alpha virt. eigenvalues -- 2.37487 2.41492 2.41496 2.47346 2.47350
Alpha virt. eigenvalues -- 2.47475 2.48558 2.50356 2.56346 2.56353
Alpha virt. eigenvalues -- 2.58605 2.58771 2.58786 2.59091 2.59100
Alpha virt. eigenvalues -- 2.66202 2.66881 2.66895 2.71782 2.72400
Alpha virt. eigenvalues -- 2.72412 2.75947 2.76028 2.76041 2.76909
Alpha virt. eigenvalues -- 2.76930 2.82066 2.92460 3.02186 3.02206
Alpha virt. eigenvalues -- 3.02801 3.02817 3.04469 3.04473 3.05524
Alpha virt. eigenvalues -- 3.05543 3.10558 3.12818 3.12848 3.16040
Alpha virt. eigenvalues -- 3.16484 3.16540 3.22899 3.26414 3.27721
Alpha virt. eigenvalues -- 3.27736 3.31079 3.35701 3.36437 3.36459
Alpha virt. eigenvalues -- 3.40972 3.42675 3.42676 3.50132 3.56268
Alpha virt. eigenvalues -- 3.56284 3.65517 3.65709 3.65762 3.70080
Alpha virt. eigenvalues -- 3.77665 3.89677 3.89705 3.95956 3.96436
Alpha virt. eigenvalues -- 3.96478 4.01032 4.09615 4.09701 4.10117
Alpha virt. eigenvalues -- 4.11909 4.11998 4.17190 4.17228 4.18673
Alpha virt. eigenvalues -- 4.18746 4.51727 4.54948 4.54974 4.55106
Alpha virt. eigenvalues -- 4.71442 4.71461 4.78429 4.78480 5.07344
Alpha virt. eigenvalues -- 5.07349 5.16929 5.18855 5.30116 5.52019
Alpha virt. eigenvalues -- 21.60820 22.24794 22.24918 22.33881 22.34030
Alpha virt. eigenvalues -- 22.74915
Electronic spatial extent (au): <R**2>= 461.0104
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= -0.0000 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9907 YY= -31.9953 ZZ= -39.7456
XY= -0.0020 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5865 YY= 2.5819 ZZ= -5.1684
XY= -0.0020 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0077 YYY= -0.0204 ZZZ= -0.0000 XYY= 0.0007
XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0013 YZZ= -0.0037
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9011 YYYY= -276.9929 ZZZZ= -47.0655 XXXY= 0.0049
XXXZ= -0.0001 YYYX= 0.0102 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3132 XXZZ= -64.2007 YYZZ= -64.2055
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0037
N-N= 2.029318958415D+02 E-N=-9.441868290789D+02 KE= 2.308736846867D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:17:35 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:17:35 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:17:35 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:17:42 2025, MaxMem= 1703936000 cpu: 50.1 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.09328205D-04-1.57647207D-05-6.34063084D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000154045 -0.000208033 -0.000000705
2 6 0.000117828 0.000118321 0.000000710
3 6 -0.000125984 0.000213485 0.000000590
4 1 0.000047038 0.000045120 0.000000142
5 1 0.000018371 -0.000020203 0.000000223
6 6 0.000233836 -0.001350853 -0.000001443
7 6 -0.000079309 0.000227057 -0.000001597
8 1 -0.000247244 0.000251388 0.000000863
9 1 -0.000013103 -0.000020993 0.000000938
10 6 0.000207684 0.000724707 0.000001710
11 1 -0.000019865 0.000005376 -0.000001144
12 1 0.000014793 0.000014628 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001350853 RMS 0.000278528
Leave Link 716 at Mon Aug 25 12:17:42 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 6 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:17:42 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9484672852 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:17:42 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:17:42 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:17:42 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000270 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000033 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:17:42 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081762545
DIIS: error= 3.64D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081762545 IErMin= 1 ErrMin= 3.64D-05
ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=7.79D-06 MaxDP=1.53D-04 OVMax= 4.25D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082230154 Delta-E= -0.000000467609 Rises=F Damp=F
DIIS: error= 2.61D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082230154 IErMin= 2 ErrMin= 2.61D-05
ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.225D+00 0.775D+00
Coeff: 0.225D+00 0.775D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.34D-06 MaxDP=1.07D-04 DE=-4.68D-07 OVMax= 3.71D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082105529 Delta-E= 0.000000124626 Rises=F Damp=F
DIIS: error= 5.63D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082230154 IErMin= 2 ErrMin= 2.61D-05
ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 1.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.385D-01 0.565D+00 0.397D+00
Coeff: 0.385D-01 0.565D+00 0.397D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.77D-06 MaxDP=7.29D-05 DE= 1.25D-07 OVMax= 2.86D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082331122 Delta-E= -0.000000225593 Rises=F Damp=F
DIIS: error= 1.62D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082331122 IErMin= 4 ErrMin= 1.62D-05
ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.820D-02 0.278D+00 0.253D+00 0.461D+00
Coeff: 0.820D-02 0.278D+00 0.253D+00 0.461D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.23D-07 MaxDP=1.45D-05 DE=-2.26D-07 OVMax= 7.58D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082343853 Delta-E= -0.000000012731 Rises=F Damp=F
DIIS: error= 4.45D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082343853 IErMin= 5 ErrMin= 4.45D-06
ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 1.19D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.794D-03 0.116D+00 0.125D+00 0.323D+00 0.436D+00
Coeff: 0.794D-03 0.116D+00 0.125D+00 0.323D+00 0.436D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.36D-07 MaxDP=5.31D-06 DE=-1.27D-08 OVMax= 1.88D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082345905 Delta-E= -0.000000002052 Rises=F Damp=F
DIIS: error= 3.18D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082345905 IErMin= 6 ErrMin= 3.18D-07
ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.98D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.508D-04 0.288D-01 0.345D-01 0.102D+00 0.163D+00 0.672D+00
Coeff: -0.508D-04 0.288D-01 0.345D-01 0.102D+00 0.163D+00 0.672D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.44D-08 MaxDP=4.99D-07 DE=-2.05D-09 OVMax= 1.56D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082345917 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 1.68D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082345917 IErMin= 7 ErrMin= 1.68D-07
ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 1.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.787D-04 0.124D-01 0.155D-01 0.471D-01 0.787D-01 0.399D+00
Coeff-Com: 0.447D+00
Coeff: -0.787D-04 0.124D-01 0.155D-01 0.471D-01 0.787D-01 0.399D+00
Coeff: 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.31D-09 MaxDP=1.57D-07 DE=-1.23D-11 OVMax= 6.04D-07
SCF Done: E(RPBE-PBE) = -232.019082346 A.U. after 7 cycles
NFock= 7 Conv=0.63D-08 -V/T= 2.0050
KE= 2.308748170878D+02 PE=-9.442209872109D+02 EE= 2.783786204920D+02
Leave Link 502 at Mon Aug 25 12:17:52 2025, MaxMem= 1703936000 cpu: 60.6 elap: 10.0
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88857 -9.88853 -9.88819 -9.88816
Alpha occ. eigenvalues -- -9.88800 -0.77695 -0.67494 -0.67479 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47141 -0.40913 -0.39848 -0.37377
Alpha occ. eigenvalues -- -0.37364 -0.33138 -0.30091 -0.30071 -0.23123
Alpha occ. eigenvalues -- -0.23110
Alpha virt. eigenvalues -- -0.04281 -0.04266 0.02451 0.05920 0.05923
Alpha virt. eigenvalues -- 0.08585 0.08587 0.09842 0.10923 0.13258
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19263 0.19272 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22758 0.23513 0.23534
Alpha virt. eigenvalues -- 0.29136 0.30230 0.30234 0.32488 0.32504
Alpha virt. eigenvalues -- 0.34413 0.37530 0.38251 0.38257 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41506 0.42036 0.43485 0.44864
Alpha virt. eigenvalues -- 0.44886 0.47012 0.47053 0.47076 0.60303
Alpha virt. eigenvalues -- 0.60794 0.60798 0.62376 0.63175 0.69727
Alpha virt. eigenvalues -- 0.69736 0.72440 0.72442 0.74355 0.78897
Alpha virt. eigenvalues -- 0.78901 0.80646 0.84643 0.85452 0.95148
Alpha virt. eigenvalues -- 0.95158 0.97053 0.97056 0.99731 0.99739
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12084 1.15391 1.15410
Alpha virt. eigenvalues -- 1.16298 1.16304 1.19454 1.19464 1.22670
Alpha virt. eigenvalues -- 1.31411 1.32206 1.32460 1.39855 1.39866
Alpha virt. eigenvalues -- 1.41721 1.41726 1.42536 1.42542 1.53878
Alpha virt. eigenvalues -- 1.55713 1.59904 1.60035 1.60039 1.60782
Alpha virt. eigenvalues -- 1.62419 1.62430 1.63320 1.63345 1.68968
Alpha virt. eigenvalues -- 1.77249 1.82824 1.82832 1.95445 1.95457
Alpha virt. eigenvalues -- 1.99777 2.00089 2.01007 2.01021 2.07672
Alpha virt. eigenvalues -- 2.07704 2.14668 2.15885 2.15905 2.23911
Alpha virt. eigenvalues -- 2.37486 2.41480 2.41483 2.47352 2.47356
Alpha virt. eigenvalues -- 2.47464 2.48570 2.50366 2.56356 2.56362
Alpha virt. eigenvalues -- 2.58601 2.58780 2.58791 2.59091 2.59102
Alpha virt. eigenvalues -- 2.66214 2.66893 2.66905 2.71780 2.72405
Alpha virt. eigenvalues -- 2.72414 2.75952 2.76021 2.76034 2.76901
Alpha virt. eigenvalues -- 2.76919 2.82071 2.92445 3.02182 3.02200
Alpha virt. eigenvalues -- 3.02802 3.02816 3.04462 3.04467 3.05545
Alpha virt. eigenvalues -- 3.05561 3.10551 3.12830 3.12858 3.16041
Alpha virt. eigenvalues -- 3.16497 3.16552 3.22909 3.26422 3.27730
Alpha virt. eigenvalues -- 3.27747 3.31108 3.35746 3.36440 3.36459
Alpha virt. eigenvalues -- 3.40995 3.42704 3.42705 3.50141 3.56274
Alpha virt. eigenvalues -- 3.56288 3.65549 3.65733 3.65787 3.70098
Alpha virt. eigenvalues -- 3.77633 3.89671 3.89697 3.95984 3.96463
Alpha virt. eigenvalues -- 3.96505 4.01046 4.09654 4.09737 4.10130
Alpha virt. eigenvalues -- 4.11949 4.12030 4.17225 4.17264 4.18708
Alpha virt. eigenvalues -- 4.18783 4.51777 4.54955 4.54977 4.55141
Alpha virt. eigenvalues -- 4.71454 4.71472 4.78445 4.78484 5.07388
Alpha virt. eigenvalues -- 5.07392 5.16932 5.18891 5.30138 5.51987
Alpha virt. eigenvalues -- 21.60769 22.24841 22.24962 22.33931 22.34078
Alpha virt. eigenvalues -- 22.74959
Electronic spatial extent (au): <R**2>= 460.9490
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= 0.0001 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9961 YY= -31.9930 ZZ= -39.7440
XY= 0.0018 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5816 YY= 2.5847 ZZ= -5.1663
XY= 0.0018 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0082 YYY= 0.0212 ZZZ= -0.0000 XYY= 0.0003
XXY= 0.0003 XXZ= 0.0000 XZZ= -0.0014 YZZ= 0.0036
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9630 YYYY= -276.8730 ZZZZ= -47.0603 XXXY= -0.0061
XXXZ= -0.0001 YYYX= -0.0106 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3086 XXZZ= -64.1989 YYZZ= -64.1920
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0037
N-N= 2.029484672852D+02 E-N=-9.442210111831D+02 KE= 2.308748170878D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:17:52 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:17:53 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:17:53 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:17:59 2025, MaxMem= 1703936000 cpu: 50.5 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.49545855D-04 4.37409304D-05-6.33504452D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000217776 0.000000215 -0.000000705
2 6 -0.000105088 -0.000502052 0.000000712
3 6 -0.000223353 0.000054496 0.000000591
4 1 -0.000056104 0.000003279 0.000000143
5 1 0.000014962 -0.000022945 0.000000222
6 6 0.000122705 0.001117096 -0.000001463
7 6 0.000169734 0.000114599 -0.000001596
8 1 0.000199865 -0.000226843 0.000000877
9 1 -0.000004257 -0.000018716 0.000000938
10 6 0.000082727 -0.000498398 0.000001715
11 1 -0.000013819 -0.000032182 -0.000001146
12 1 0.000030403 0.000011451 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001117096 RMS 0.000236966
Leave Link 716 at Mon Aug 25 12:17:59 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 6 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:17:59 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401649402 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:17:59 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:17:59 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:17:59 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000000 0.000270
Rot= 1.000000 -0.000041 -0.000067 0.000000 Ang= -0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:17:59 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082725737
DIIS: error= 3.96D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082725737 IErMin= 1 ErrMin= 3.96D-05
ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.50D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083072697 Delta-E= -0.000000346960 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083072697 IErMin= 2 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.793D-04 0.100D+01
Coeff: -0.793D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.60D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083072874 Delta-E= -0.000000000176 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083072874 IErMin= 3 ErrMin= 1.11D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.81D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.85D-06 DE=-1.76D-10 OVMax= 3.19D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083073003 Delta-E= -0.000000000130 Rises=F Damp=F
DIIS: error= 3.07D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083073003 IErMin= 4 ErrMin= 3.07D-07
ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-12 BMatP= 1.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-04 0.103D+00 0.242D+00 0.656D+00
Coeff: -0.256D-04 0.103D+00 0.242D+00 0.656D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.73D-07 DE=-1.30D-10 OVMax= 7.01D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083073007 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 4.48D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083073007 IErMin= 5 ErrMin= 4.48D-08
ErrMax= 4.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 5.57D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-04 0.210D-01 0.656D-01 0.259D+00 0.654D+00
Coeff: -0.109D-04 0.210D-01 0.656D-01 0.259D+00 0.654D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.03D-09 MaxDP=1.50D-07 DE=-3.58D-12 OVMax= 3.02D-07
SCF Done: E(RPBE-PBE) = -232.019083073 A.U. after 5 cycles
NFock= 5 Conv=0.40D-08 -V/T= 2.0050
KE= 2.308742443022D+02 PE=-9.442038844571D+02 EE= 2.783703921418D+02
Leave Link 502 at Mon Aug 25 12:18:07 2025, MaxMem= 1703936000 cpu: 46.9 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85450 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82833 1.82834 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71780 2.72407
Alpha virt. eigenvalues -- 2.72409 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16038
Alpha virt. eigenvalues -- 3.16519 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56277
Alpha virt. eigenvalues -- 3.56280 3.65529 3.65748 3.65752 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11969 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0015 YZ= -0.0009
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0015 YZ= -0.0009
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0003 ZZZ= -0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0080 XZZ= -0.0000 YZZ= -0.0001
YYZ= -0.0071 XYZ= 0.0013
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9322 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0273 YYYX= -0.0002 YYYZ= -0.0155 ZZZX= 0.0225
ZZZY= -0.0138 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= -0.0069 YYXZ= 0.0093 ZZXY= 0.0000
N-N= 2.029401649402D+02 E-N=-9.442038809806D+02 KE= 2.308742443022D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:18:07 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:18:07 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:18:07 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:18:14 2025, MaxMem= 1703936000 cpu: 50.5 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.43095696D-05 1.29866296D-05-2.54233460D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185906 -0.000103942 -0.000014494
2 6 0.000005920 -0.000192037 0.000104329
3 6 -0.000174666 0.000134040 0.000016891
4 1 -0.000004575 0.000024155 -0.000002523
5 1 0.000016646 -0.000021563 0.000000914
6 6 0.000178116 -0.000118871 -0.000226431
7 6 0.000045184 0.000170873 -0.000015381
8 1 -0.000023103 0.000012134 0.000060643
9 1 -0.000008687 -0.000019848 -0.000012130
10 6 0.000145354 0.000115413 0.000105347
11 1 -0.000016864 -0.000013382 -0.000003811
12 1 0.000022581 0.000013027 -0.000013354
-------------------------------------------------------------------
Cartesian Forces: Max 0.000226431 RMS 0.000094860
Leave Link 716 at Mon Aug 25 12:18:14 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 6 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:18:14 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401650294 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:18:14 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:18:14 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:18:14 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000000 -0.000270
Rot= 1.000000 0.000041 0.000067 0.000000 Ang= 0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:18:14 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082731229
DIIS: error= 3.96D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082731229 IErMin= 1 ErrMin= 3.96D-05
ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.50D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083078192 Delta-E= -0.000000346962 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083078192 IErMin= 2 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.808D-04 0.100D+01
Coeff: -0.808D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.59D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083078369 Delta-E= -0.000000000177 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083078369 IErMin= 3 ErrMin= 1.11D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.80D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.84D-06 DE=-1.77D-10 OVMax= 3.20D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083078494 Delta-E= -0.000000000125 Rises=F Damp=F
DIIS: error= 3.07D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083078494 IErMin= 4 ErrMin= 3.07D-07
ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.268D-04 0.104D+00 0.243D+00 0.653D+00
Coeff: -0.268D-04 0.104D+00 0.243D+00 0.653D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.47D-08 MaxDP=3.73D-07 DE=-1.25D-10 OVMax= 8.05D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083078498 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 7.61D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083078498 IErMin= 5 ErrMin= 7.61D-08
ErrMax= 7.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-13 BMatP= 5.65D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-04 0.284D-01 0.822D-01 0.301D+00 0.589D+00
Coeff: -0.111D-04 0.284D-01 0.822D-01 0.301D+00 0.589D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.79D-09 MaxDP=1.33D-07 DE=-4.21D-12 OVMax= 5.50D-07
SCF Done: E(RPBE-PBE) = -232.019083078 A.U. after 5 cycles
NFock= 5 Conv=0.48D-08 -V/T= 2.0050
KE= 2.308742445143D+02 PE=-9.442038846279D+02 EE= 2.783703920057D+02
Leave Link 502 at Mon Aug 25 12:18:22 2025, MaxMem= 1703936000 cpu: 46.8 elap: 7.6
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82833 1.82834 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71780 2.72407
Alpha virt. eigenvalues -- 2.72409 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16038
Alpha virt. eigenvalues -- 3.16519 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56277
Alpha virt. eigenvalues -- 3.56280 3.65529 3.65748 3.65752 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11969 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0015 YZ= 0.0009
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0015 YZ= 0.0009
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0003 ZZZ= 0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0081 XZZ= -0.0000 YZZ= -0.0001
YYZ= 0.0067 XYZ= -0.0009
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9322 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0275 YYYX= -0.0002 YYYZ= 0.0158 ZZZX= -0.0225
ZZZY= 0.0138 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= 0.0066 YYXZ= -0.0093 ZZXY= 0.0000
N-N= 2.029401650294D+02 E-N=-9.442038818901D+02 KE= 2.308742445143D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:18:22 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:18:22 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:18:22 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:18:28 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.58734209D-05 1.31102346D-05 2.41879057D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185901 -0.000103962 0.000013082
2 6 0.000005968 -0.000192034 -0.000102907
3 6 -0.000174656 0.000134067 -0.000015710
4 1 -0.000004581 0.000024154 0.000002807
5 1 0.000016625 -0.000021554 -0.000000468
6 6 0.000178132 -0.000118865 0.000223524
7 6 0.000045228 0.000170869 0.000012188
8 1 -0.000023140 0.000012154 -0.000058902
9 1 -0.000008693 -0.000019852 0.000014006
10 6 0.000145347 0.000115395 -0.000101921
11 1 -0.000016885 -0.000013389 0.000001521
12 1 0.000022556 0.000013017 0.000012781
-------------------------------------------------------------------
Cartesian Forces: Max 0.000223524 RMS 0.000094471
Leave Link 716 at Mon Aug 25 12:18:28 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 6 IXYZ=3 step-down number 1
Finish atom 6 at Mon Aug 25 12:18:28 2025
Leave Link 106 at Mon Aug 25 12:18:29 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9405793806 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:18:29 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:18:29 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:18:29 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000270 -0.000000 0.000000
Rot= 1.000000 0.000000 -0.000000 -0.000039 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:18:29 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081617666
DIIS: error= 3.84D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081617666 IErMin= 1 ErrMin= 3.84D-05
ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 6.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.46D-06 MaxDP=1.61D-04 OVMax= 4.43D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082101920 Delta-E= -0.000000484255 Rises=F Damp=F
DIIS: error= 3.27D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082101920 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 6.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.244D+00 0.756D+00
Coeff: 0.244D+00 0.756D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.53D-06 MaxDP=9.16D-05 DE=-4.84D-07 OVMax= 3.26D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081964734 Delta-E= 0.000000137186 Rises=F Damp=F
DIIS: error= 6.14D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082101920 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.411D-01 0.558D+00 0.401D+00
Coeff: 0.411D-01 0.558D+00 0.401D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=6.29D-05 DE= 1.37D-07 OVMax= 2.67D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082222402 Delta-E= -0.000000257668 Rises=F Damp=F
DIIS: error= 1.77D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082222402 IErMin= 4 ErrMin= 1.77D-05
ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.846D-02 0.274D+00 0.256D+00 0.462D+00
Coeff: 0.846D-02 0.274D+00 0.256D+00 0.462D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.54D-07 MaxDP=1.55D-05 DE=-2.58D-07 OVMax= 7.35D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082237135 Delta-E= -0.000000014733 Rises=F Damp=F
DIIS: error= 3.74D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082237135 IErMin= 5 ErrMin= 3.74D-06
ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.984D-03 0.115D+00 0.127D+00 0.321D+00 0.437D+00
Coeff: 0.984D-03 0.115D+00 0.127D+00 0.321D+00 0.437D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.40D-07 MaxDP=5.29D-06 DE=-1.47D-08 OVMax= 1.55D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082239363 Delta-E= -0.000000002228 Rises=F Damp=F
DIIS: error= 3.58D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082239363 IErMin= 6 ErrMin= 3.58D-07
ErrMax= 3.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.102D-03 0.224D-01 0.284D-01 0.835D-01 0.140D+00 0.726D+00
Coeff: -0.102D-03 0.224D-01 0.284D-01 0.835D-01 0.140D+00 0.726D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.34D-08 MaxDP=5.32D-07 DE=-2.23D-09 OVMax= 8.91D-07
Cycle 7 Pass 1 IDiag 1:
E= -232.019082239372 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 2.01D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082239372 IErMin= 7 ErrMin= 2.01D-08
ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-14 BMatP= 1.06D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.306D-04 0.408D-02 0.548D-02 0.164D-01 0.297D-01 0.181D+00
Coeff-Com: 0.764D+00
Coeff: -0.306D-04 0.408D-02 0.548D-02 0.164D-01 0.297D-01 0.181D+00
Coeff: 0.764D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.70D-09 MaxDP=3.18D-08 DE=-8.81D-12 OVMax= 1.17D-07
SCF Done: E(RPBE-PBE) = -232.019082239 A.U. after 7 cycles
NFock= 7 Conv=0.17D-08 -V/T= 2.0050
KE= 2.308742787898D+02 PE=-9.442047406576D+02 EE= 2.783708002477D+02
Leave Link 502 at Mon Aug 25 12:18:39 2025, MaxMem= 1703936000 cpu: 60.5 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88870 -9.88858 -9.88854 -9.88821 -9.88817
Alpha occ. eigenvalues -- -9.88801 -0.77691 -0.67493 -0.67477 -0.54242
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40917 -0.39846 -0.37378
Alpha occ. eigenvalues -- -0.37365 -0.33136 -0.30092 -0.30072 -0.23123
Alpha occ. eigenvalues -- -0.23107
Alpha virt. eigenvalues -- -0.04284 -0.04266 0.02454 0.05921 0.05924
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19261 0.19272 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22759 0.23509 0.23533
Alpha virt. eigenvalues -- 0.29136 0.30229 0.30234 0.32485 0.32502
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38256 0.38258 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41507 0.42037 0.43482 0.44862
Alpha virt. eigenvalues -- 0.44887 0.47010 0.47049 0.47074 0.60301
Alpha virt. eigenvalues -- 0.60793 0.60797 0.62367 0.63167 0.69726
Alpha virt. eigenvalues -- 0.69731 0.72439 0.72443 0.74353 0.78893
Alpha virt. eigenvalues -- 0.78897 0.80646 0.84643 0.85453 0.95145
Alpha virt. eigenvalues -- 0.95158 0.97054 0.97058 0.99729 0.99737
Alpha virt. eigenvalues -- 1.10975 1.12074 1.12081 1.15388 1.15410
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19449 1.19459 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32461 1.39850 1.39860
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60033 1.60036 1.60786
Alpha virt. eigenvalues -- 1.62415 1.62426 1.63322 1.63332 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95448 1.95462
Alpha virt. eigenvalues -- 1.99776 2.00087 2.01007 2.01024 2.07669
Alpha virt. eigenvalues -- 2.07692 2.14668 2.15884 2.15906 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41486 2.41489 2.47350 2.47352
Alpha virt. eigenvalues -- 2.47469 2.48565 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58776 2.58788 2.59091 2.59101
Alpha virt. eigenvalues -- 2.66208 2.66889 2.66898 2.71781 2.72404
Alpha virt. eigenvalues -- 2.72412 2.75949 2.76029 2.76033 2.76905
Alpha virt. eigenvalues -- 2.76924 2.82068 2.92452 3.02186 3.02201
Alpha virt. eigenvalues -- 3.02808 3.02810 3.04466 3.04469 3.05536
Alpha virt. eigenvalues -- 3.05552 3.10554 3.12822 3.12856 3.16041
Alpha virt. eigenvalues -- 3.16487 3.16550 3.22904 3.26418 3.27725
Alpha virt. eigenvalues -- 3.27743 3.31095 3.35725 3.36447 3.36451
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42691 3.50137 3.56277
Alpha virt. eigenvalues -- 3.56280 3.65534 3.65722 3.65775 3.70090
Alpha virt. eigenvalues -- 3.77648 3.89675 3.89699 3.95971 3.96448
Alpha virt. eigenvalues -- 3.96495 4.01039 4.09630 4.09726 4.10124
Alpha virt. eigenvalues -- 4.11930 4.12015 4.17212 4.17244 4.18685
Alpha virt. eigenvalues -- 4.18770 4.51753 4.54959 4.54969 4.55124
Alpha virt. eigenvalues -- 4.71448 4.71467 4.78439 4.78481 5.07367
Alpha virt. eigenvalues -- 5.07372 5.16931 5.18874 5.30128 5.52002
Alpha virt. eigenvalues -- 21.60793 22.24813 22.24946 22.33897 22.34066
Alpha virt. eigenvalues -- 22.74938
Electronic spatial extent (au): <R**2>= 460.9782
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= 0.0001 Z= -0.0000 Tot= 0.0002
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9933 YY= -31.9944 ZZ= -39.7448
XY= 0.0009 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5842 YY= 2.5831 ZZ= -5.1673
XY= 0.0009 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0160 YYY= 0.0011 ZZZ= -0.0000 XYY= -0.0089
XXY= -0.0001 XXZ= 0.0000 XZZ= -0.0029 YZZ= -0.0001
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9285 YYYY= -276.9356 ZZZZ= -47.0628 XXXY= 0.0274
XXXZ= -0.0001 YYYX= 0.0275 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3106 XXZZ= -64.1995 YYZZ= -64.1988
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0050
N-N= 2.029405793806D+02 E-N=-9.442047431968D+02 KE= 2.308742787898D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:18:39 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:18:39 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:18:39 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:18:45 2025, MaxMem= 1703936000 cpu: 49.9 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-8.77840533D-05 2.10996242D-05-6.33172051D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000233505 0.000025792 -0.000000705
2 6 0.000115115 -0.000194658 0.000000711
3 6 0.000349124 0.000246297 0.000000589
4 1 -0.000002162 0.000024070 0.000000142
5 1 0.000051300 0.000003728 0.000000222
6 6 0.000121534 -0.000243435 -0.000001454
7 6 -0.001155349 0.000165852 -0.000001592
8 1 -0.000026710 0.000015117 0.000000870
9 1 0.000094122 -0.000007106 0.000000937
10 6 0.000649710 -0.000005158 0.000001711
11 1 0.000017813 -0.000041355 -0.000001144
12 1 0.000019008 0.000010856 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001155349 RMS 0.000245119
Leave Link 716 at Mon Aug 25 12:18:45 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 7 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:18:46 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9397860757 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:18:46 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:18:46 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:18:46 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000270 0.000000 -0.000000
Rot= 1.000000 0.000000 0.000000 0.000039 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:18:46 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081447273
DIIS: error= 3.84D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081447273 IErMin= 1 ErrMin= 3.84D-05
ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 6.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.46D-06 MaxDP=1.61D-04 OVMax= 4.41D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081931435 Delta-E= -0.000000484163 Rises=F Damp=F
DIIS: error= 3.27D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081931435 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 6.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.244D+00 0.756D+00
Coeff: 0.244D+00 0.756D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.53D-06 MaxDP=9.17D-05 DE=-4.84D-07 OVMax= 3.26D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081794177 Delta-E= 0.000000137258 Rises=F Damp=F
DIIS: error= 6.17D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081931435 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.411D-01 0.558D+00 0.401D+00
Coeff: 0.411D-01 0.558D+00 0.401D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=6.31D-05 DE= 1.37D-07 OVMax= 2.69D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082051999 Delta-E= -0.000000257822 Rises=F Damp=F
DIIS: error= 1.76D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082051999 IErMin= 4 ErrMin= 1.76D-05
ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.846D-02 0.274D+00 0.256D+00 0.462D+00
Coeff: 0.846D-02 0.274D+00 0.256D+00 0.462D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.54D-07 MaxDP=1.56D-05 DE=-2.58D-07 OVMax= 7.28D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082066728 Delta-E= -0.000000014730 Rises=F Damp=F
DIIS: error= 3.69D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082066728 IErMin= 5 ErrMin= 3.69D-06
ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.983D-03 0.115D+00 0.127D+00 0.321D+00 0.437D+00
Coeff: 0.983D-03 0.115D+00 0.127D+00 0.321D+00 0.437D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.40D-07 MaxDP=5.25D-06 DE=-1.47D-08 OVMax= 1.54D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082068959 Delta-E= -0.000000002230 Rises=F Damp=F
DIIS: error= 3.57D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082068959 IErMin= 6 ErrMin= 3.57D-07
ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.102D-03 0.224D-01 0.284D-01 0.835D-01 0.140D+00 0.726D+00
Coeff: -0.102D-03 0.224D-01 0.284D-01 0.835D-01 0.140D+00 0.726D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.34D-08 MaxDP=5.32D-07 DE=-2.23D-09 OVMax= 8.64D-07
Cycle 7 Pass 1 IDiag 1:
E= -232.019082068967 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 2.25D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082068967 IErMin= 7 ErrMin= 2.25D-08
ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-14 BMatP= 1.06D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.310D-04 0.417D-02 0.560D-02 0.168D-01 0.303D-01 0.184D+00
Coeff-Com: 0.760D+00
Coeff: -0.310D-04 0.417D-02 0.560D-02 0.168D-01 0.303D-01 0.184D+00
Coeff: 0.760D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.72D-09 MaxDP=3.06D-08 DE=-8.24D-12 OVMax= 1.60D-07
SCF Done: E(RPBE-PBE) = -232.019082069 A.U. after 7 cycles
NFock= 7 Conv=0.17D-08 -V/T= 2.0050
KE= 2.308742241648D+02 PE=-9.442031063365D+02 EE= 2.783700140271D+02
Leave Link 502 at Mon Aug 25 12:18:56 2025, MaxMem= 1703936000 cpu: 60.4 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88870 -9.88858 -9.88854 -9.88821 -9.88817
Alpha occ. eigenvalues -- -9.88801 -0.77691 -0.67494 -0.67476 -0.54242
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40917 -0.39846 -0.37378
Alpha occ. eigenvalues -- -0.37365 -0.33135 -0.30092 -0.30072 -0.23123
Alpha occ. eigenvalues -- -0.23107
Alpha virt. eigenvalues -- -0.04284 -0.04266 0.02454 0.05921 0.05924
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19261 0.19272 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22759 0.23508 0.23533
Alpha virt. eigenvalues -- 0.29137 0.30229 0.30234 0.32484 0.32503
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38256 0.38258 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41507 0.42037 0.43481 0.44861
Alpha virt. eigenvalues -- 0.44887 0.47009 0.47048 0.47074 0.60301
Alpha virt. eigenvalues -- 0.60792 0.60797 0.62366 0.63166 0.69726
Alpha virt. eigenvalues -- 0.69731 0.72439 0.72443 0.74353 0.78892
Alpha virt. eigenvalues -- 0.78897 0.80646 0.84643 0.85453 0.95145
Alpha virt. eigenvalues -- 0.95158 0.97054 0.97059 0.99729 0.99737
Alpha virt. eigenvalues -- 1.10975 1.12073 1.12081 1.15387 1.15410
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19449 1.19459 1.22664
Alpha virt. eigenvalues -- 1.31406 1.32201 1.32462 1.39849 1.39860
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59908 1.60032 1.60036 1.60786
Alpha virt. eigenvalues -- 1.62415 1.62426 1.63321 1.63332 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82834 1.95448 1.95463
Alpha virt. eigenvalues -- 1.99776 2.00087 2.01007 2.01025 2.07669
Alpha virt. eigenvalues -- 2.07691 2.14668 2.15883 2.15906 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41486 2.41490 2.47350 2.47352
Alpha virt. eigenvalues -- 2.47469 2.48564 2.50361 2.56353 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58776 2.58788 2.59091 2.59101
Alpha virt. eigenvalues -- 2.66208 2.66888 2.66898 2.71781 2.72404
Alpha virt. eigenvalues -- 2.72411 2.75949 2.76029 2.76033 2.76905
Alpha virt. eigenvalues -- 2.76925 2.82068 2.92453 3.02186 3.02201
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04466 3.04469 3.05534
Alpha virt. eigenvalues -- 3.05552 3.10555 3.12821 3.12855 3.16041
Alpha virt. eigenvalues -- 3.16485 3.16551 3.22903 3.26418 3.27724
Alpha virt. eigenvalues -- 3.27742 3.31093 3.35723 3.36447 3.36451
Alpha virt. eigenvalues -- 3.40983 3.42689 3.42690 3.50136 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65533 3.65721 3.65774 3.70089
Alpha virt. eigenvalues -- 3.77650 3.89675 3.89700 3.95969 3.96445
Alpha virt. eigenvalues -- 3.96494 4.01038 4.09626 4.09725 4.10123
Alpha virt. eigenvalues -- 4.11926 4.12015 4.17211 4.17242 4.18682
Alpha virt. eigenvalues -- 4.18770 4.51751 4.54958 4.54969 4.55123
Alpha virt. eigenvalues -- 4.71447 4.71467 4.78438 4.78481 5.07365
Alpha virt. eigenvalues -- 5.07370 5.16931 5.18872 5.30126 5.52004
Alpha virt. eigenvalues -- 21.60795 22.24808 22.24947 22.33891 22.34067
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9812
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0003 Y= 0.0000 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9935 YY= -31.9940 ZZ= -39.7448
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5839 YY= 2.5835 ZZ= -5.1674
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0165 YYY= -0.0004 ZZZ= -0.0000 XYY= 0.0098
XXY= 0.0006 XXZ= 0.0000 XZZ= 0.0028 YZZ= 0.0000
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9357 YYYY= -276.9303 ZZZZ= -47.0630 XXXY= -0.0287
XXXZ= -0.0001 YYYX= -0.0279 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3112 XXZZ= -64.2002 YYZZ= -64.1988
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0050
N-N= 2.029397860757D+02 E-N=-9.442031039610D+02 KE= 2.308742241648D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:18:56 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:18:56 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:18:56 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:19:03 2025, MaxMem= 1703936000 cpu: 50.7 elap: 6.4
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.27678533D-04 6.67412899D-06-6.34218030D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000138264 -0.000233598 -0.000000705
2 6 -0.000103100 -0.000189239 0.000000711
3 6 -0.000695699 0.000023443 0.000000592
4 1 -0.000006979 0.000024266 0.000000142
5 1 -0.000017840 -0.000046844 0.000000223
6 6 0.000234806 0.000005550 -0.000001452
7 6 0.001245319 0.000171824 -0.000001600
8 1 -0.000019827 0.000009371 0.000000870
9 1 -0.000111454 -0.000032139 0.000000939
10 6 -0.000361551 0.000237479 0.000001715
11 1 -0.000051601 0.000014662 -0.000001146
12 1 0.000026191 0.000015225 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001245319 RMS 0.000260778
Leave Link 716 at Mon Aug 25 12:19:03 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 7 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:19:03 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9560624839 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:19:03 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:19:03 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:19:03 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000270 0.000000
Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:19:03 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081880962
DIIS: error= 3.68D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081880962 IErMin= 1 ErrMin= 3.68D-05
ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 5.47D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=5.62D-06 MaxDP=1.04D-04 OVMax= 2.68D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082304219 Delta-E= -0.000000423257 Rises=F Damp=F
DIIS: error= 2.14D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082304219 IErMin= 2 ErrMin= 2.14D-05
ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 5.47D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.152D+00 0.848D+00
Coeff: 0.152D+00 0.848D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.58D-06 MaxDP=6.19D-05 DE=-4.23D-07 OVMax= 2.65D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082248478 Delta-E= 0.000000055741 Rises=F Damp=F
DIIS: error= 4.03D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082304219 IErMin= 2 ErrMin= 2.14D-05
ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 5.87D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.287D-01 0.571D+00 0.400D+00
Coeff: 0.287D-01 0.571D+00 0.400D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.10D-06 MaxDP=4.37D-05 DE= 5.57D-08 OVMax= 2.10D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082354816 Delta-E= -0.000000106338 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082354816 IErMin= 4 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 5.87D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.542D-02 0.258D+00 0.236D+00 0.500D+00
Coeff: 0.542D-02 0.258D+00 0.236D+00 0.500D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.84D-07 MaxDP=8.04D-06 DE=-1.06D-07 OVMax= 5.36D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082358992 Delta-E= -0.000000004176 Rises=F Damp=F
DIIS: error= 6.03D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082358992 IErMin= 5 ErrMin= 6.03D-06
ErrMax= 6.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 4.72D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.715D-04 0.116D+00 0.124D+00 0.376D+00 0.384D+00
Coeff: 0.715D-04 0.116D+00 0.124D+00 0.376D+00 0.384D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.32D-07 MaxDP=5.24D-06 DE=-4.18D-09 OVMax= 2.35D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082360685 Delta-E= -0.000000001693 Rises=F Damp=F
DIIS: error= 4.73D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082360685 IErMin= 6 ErrMin= 4.73D-07
ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 1.49D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.119D-03 0.446D-01 0.512D-01 0.177D+00 0.203D+00 0.525D+00
Coeff: -0.119D-03 0.446D-01 0.512D-01 0.177D+00 0.203D+00 0.525D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.35D-08 MaxDP=7.22D-07 DE=-1.69D-09 OVMax= 2.51D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082360711 Delta-E= -0.000000000026 Rises=F Damp=F
DIIS: error= 1.59D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082360711 IErMin= 7 ErrMin= 1.59D-07
ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 3.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.905D-04 0.127D-01 0.157D-01 0.588D-01 0.707D-01 0.296D+00
Coeff-Com: 0.546D+00
Coeff: -0.905D-04 0.127D-01 0.157D-01 0.588D-01 0.707D-01 0.296D+00
Coeff: 0.546D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.51D-09 MaxDP=1.99D-07 DE=-2.58D-11 OVMax= 9.57D-07
SCF Done: E(RPBE-PBE) = -232.019082361 A.U. after 7 cycles
NFock= 7 Conv=0.85D-08 -V/T= 2.0050
KE= 2.308753348905D+02 PE=-9.442366496249D+02 EE= 2.783861698899D+02
Leave Link 502 at Mon Aug 25 12:19:13 2025, MaxMem= 1703936000 cpu: 60.3 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88867 -9.88854 -9.88854 -9.88817 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77698 -0.67489 -0.67486 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47141 -0.40909 -0.39850 -0.37376
Alpha occ. eigenvalues -- -0.37364 -0.33141 -0.30092 -0.30068 -0.23118
Alpha occ. eigenvalues -- -0.23116
Alpha virt. eigenvalues -- -0.04277 -0.04267 0.02449 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08584 0.08588 0.09846 0.10923 0.13258
Alpha virt. eigenvalues -- 0.18622 0.19074 0.19267 0.19270 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22755 0.22756 0.23518 0.23534
Alpha virt. eigenvalues -- 0.29135 0.30231 0.30233 0.32497 0.32499
Alpha virt. eigenvalues -- 0.34414 0.37531 0.38246 0.38256 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41504 0.42036 0.43488 0.44875
Alpha virt. eigenvalues -- 0.44877 0.47014 0.47059 0.47075 0.60306
Alpha virt. eigenvalues -- 0.60796 0.60798 0.62384 0.63183 0.69725
Alpha virt. eigenvalues -- 0.69742 0.72441 0.72441 0.74357 0.78901
Alpha virt. eigenvalues -- 0.78905 0.80646 0.84642 0.85451 0.95153
Alpha virt. eigenvalues -- 0.95155 0.97052 0.97053 0.99736 0.99738
Alpha virt. eigenvalues -- 1.10978 1.12082 1.12087 1.15397 1.15406
Alpha virt. eigenvalues -- 1.16300 1.16312 1.19460 1.19467 1.22674
Alpha virt. eigenvalues -- 1.31415 1.32211 1.32459 1.39857 1.39873
Alpha virt. eigenvalues -- 1.41723 1.41724 1.42538 1.42546 1.53884
Alpha virt. eigenvalues -- 1.55717 1.59902 1.60038 1.60040 1.60779
Alpha virt. eigenvalues -- 1.62425 1.62432 1.63312 1.63364 1.68969
Alpha virt. eigenvalues -- 1.77251 1.82817 1.82831 1.95444 1.95450
Alpha virt. eigenvalues -- 1.99778 2.00091 2.01009 2.01014 2.07670
Alpha virt. eigenvalues -- 2.07720 2.14669 2.15888 2.15903 2.23913
Alpha virt. eigenvalues -- 2.37486 2.41475 2.41476 2.47352 2.47361
Alpha virt. eigenvalues -- 2.47461 2.48575 2.50370 2.56357 2.56369
Alpha virt. eigenvalues -- 2.58600 2.58780 2.58796 2.59091 2.59102
Alpha virt. eigenvalues -- 2.66220 2.66894 2.66914 2.71779 2.72403
Alpha virt. eigenvalues -- 2.72420 2.75954 2.76012 2.76037 2.76896
Alpha virt. eigenvalues -- 2.76916 2.82073 2.92438 3.02175 3.02202
Alpha virt. eigenvalues -- 3.02795 3.02824 3.04459 3.04464 3.05553
Alpha virt. eigenvalues -- 3.05572 3.10548 3.12849 3.12850 3.16041
Alpha virt. eigenvalues -- 3.16520 3.16541 3.22913 3.26425 3.27738
Alpha virt. eigenvalues -- 3.27748 3.31122 3.35767 3.36430 3.36470
Alpha virt. eigenvalues -- 3.41005 3.42717 3.42718 3.50145 3.56269
Alpha virt. eigenvalues -- 3.56298 3.65563 3.65743 3.65800 3.70107
Alpha virt. eigenvalues -- 3.77618 3.89666 3.89697 3.95996 3.96487
Alpha virt. eigenvalues -- 3.96506 4.01052 4.09699 4.09727 4.10136
Alpha virt. eigenvalues -- 4.11962 4.12049 4.17231 4.17287 4.18761
Alpha virt. eigenvalues -- 4.18766 4.51800 4.54945 4.54991 4.55158
Alpha virt. eigenvalues -- 4.71460 4.71476 4.78442 4.78497 5.07409
Alpha virt. eigenvalues -- 5.07410 5.16933 5.18907 5.30148 5.51972
Alpha virt. eigenvalues -- 21.60746 22.24886 22.24960 22.34007 22.34046
Alpha virt. eigenvalues -- 22.74979
Electronic spatial extent (au): <R**2>= 460.9209
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0005 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9899 YY= -32.0006 ZZ= -39.7433
XY= -0.0003 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5880 YY= 2.5774 ZZ= -5.1654
XY= -0.0003 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0002 YYY= 0.0036 ZZZ= -0.0000 XYY= 0.0014
XXY= -0.0113 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0059
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9013 YYYY= -276.9275 ZZZZ= -47.0579 XXXY= -0.0010
XXXZ= -0.0001 YYYX= -0.0018 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.2969 XXZZ= -64.1963 YYZZ= -64.1877
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0001
N-N= 2.029560624839D+02 E-N=-9.442366740961D+02 KE= 2.308753348905D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:19:13 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:19:13 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:19:13 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:19:20 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.74052394D-05 1.99599205D-04-6.32565197D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000130339 -0.000056499 -0.000000706
2 6 0.000003279 -0.000192082 0.000000711
3 6 0.000042700 0.000444223 0.000000591
4 1 -0.000004668 0.000022722 0.000000142
5 1 -0.000013714 -0.000041365 0.000000222
6 6 0.000127811 -0.000062635 -0.000001453
7 6 0.000042312 -0.001152054 -0.000001609
8 1 -0.000022373 0.000022375 0.000000870
9 1 0.000003770 0.000582671 0.000000950
10 6 -0.000081992 0.000442596 0.000001714
11 1 0.000010824 -0.000033276 -0.000001145
12 1 0.000022390 0.000023325 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001152054 RMS 0.000244573
Leave Link 716 at Mon Aug 25 12:19:20 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 7 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:19:20 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9242944012 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:19:20 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:19:20 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:19:20 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000270 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:19:20 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081233064
DIIS: error= 3.68D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081233064 IErMin= 1 ErrMin= 3.68D-05
ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-07 BMatP= 5.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=5.61D-06 MaxDP=1.04D-04 OVMax= 2.66D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081655976 Delta-E= -0.000000422912 Rises=F Damp=F
DIIS: error= 2.14D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081655976 IErMin= 2 ErrMin= 2.14D-05
ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 5.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.152D+00 0.848D+00
Coeff: 0.152D+00 0.848D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.58D-06 MaxDP=6.18D-05 DE=-4.23D-07 OVMax= 2.66D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081600409 Delta-E= 0.000000055567 Rises=F Damp=F
DIIS: error= 4.01D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081655976 IErMin= 2 ErrMin= 2.14D-05
ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 5.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.288D-01 0.571D+00 0.400D+00
Coeff: 0.288D-01 0.571D+00 0.400D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.10D-06 MaxDP=4.37D-05 DE= 5.56D-08 OVMax= 2.16D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081706780 Delta-E= -0.000000106372 Rises=F Damp=F
DIIS: error= 1.12D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081706780 IErMin= 4 ErrMin= 1.12D-05
ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 5.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.539D-02 0.257D+00 0.236D+00 0.502D+00
Coeff: 0.539D-02 0.257D+00 0.236D+00 0.502D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.83D-07 MaxDP=7.99D-06 DE=-1.06D-07 OVMax= 5.38D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081710868 Delta-E= -0.000000004088 Rises=F Damp=F
DIIS: error= 6.05D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081710868 IErMin= 5 ErrMin= 6.05D-06
ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 4.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.775D-04 0.116D+00 0.124D+00 0.378D+00 0.382D+00
Coeff: 0.775D-04 0.116D+00 0.124D+00 0.378D+00 0.382D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.32D-07 MaxDP=5.23D-06 DE=-4.09D-09 OVMax= 2.40D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081712570 Delta-E= -0.000000001702 Rises=F Damp=F
DIIS: error= 4.74D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081712570 IErMin= 6 ErrMin= 4.74D-07
ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.49D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.118D-03 0.446D-01 0.513D-01 0.178D+00 0.202D+00 0.524D+00
Coeff: -0.118D-03 0.446D-01 0.513D-01 0.178D+00 0.202D+00 0.524D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.35D-08 MaxDP=7.31D-07 DE=-1.70D-09 OVMax= 2.59D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081712595 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 1.60D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081712595 IErMin= 7 ErrMin= 1.60D-07
ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 3.09D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.905D-04 0.127D-01 0.157D-01 0.591D-01 0.704D-01 0.296D+00
Coeff-Com: 0.546D+00
Coeff: -0.905D-04 0.127D-01 0.157D-01 0.591D-01 0.704D-01 0.296D+00
Coeff: 0.546D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.54D-09 MaxDP=2.01D-07 DE=-2.50D-11 OVMax= 9.84D-07
SCF Done: E(RPBE-PBE) = -232.019081713 A.U. after 7 cycles
NFock= 7 Conv=0.85D-08 -V/T= 2.0050
KE= 2.308731637067D+02 PE=-9.441711720721D+02 EE= 2.783546322516D+02
Leave Link 502 at Mon Aug 25 12:19:31 2025, MaxMem= 1703936000 cpu: 61.4 elap: 10.6
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88858 -9.88822 -9.88821
Alpha occ. eigenvalues -- -9.88804 -0.77683 -0.67484 -0.67481 -0.54242
Alpha occ. eigenvalues -- -0.54231 -0.47139 -0.40925 -0.39842 -0.37378
Alpha occ. eigenvalues -- -0.37366 -0.33130 -0.30095 -0.30074 -0.23114
Alpha occ. eigenvalues -- -0.23112
Alpha virt. eigenvalues -- -0.04283 -0.04274 0.02459 0.05923 0.05928
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09830 0.10925 0.13260
Alpha virt. eigenvalues -- 0.18626 0.19076 0.19264 0.19266 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22758 0.22758 0.23509 0.23523
Alpha virt. eigenvalues -- 0.29138 0.30230 0.30232 0.32488 0.32489
Alpha virt. eigenvalues -- 0.34412 0.37527 0.38258 0.38268 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41510 0.42037 0.43475 0.44872
Alpha virt. eigenvalues -- 0.44874 0.47006 0.47048 0.47062 0.60296
Alpha virt. eigenvalues -- 0.60791 0.60794 0.62351 0.63149 0.69715
Alpha virt. eigenvalues -- 0.69731 0.72442 0.72442 0.74349 0.78884
Alpha virt. eigenvalues -- 0.78888 0.80646 0.84644 0.85456 0.95148
Alpha virt. eigenvalues -- 0.95149 0.97060 0.97060 0.99729 0.99730
Alpha virt. eigenvalues -- 1.10972 1.12068 1.12073 1.15392 1.15400
Alpha virt. eigenvalues -- 1.16280 1.16290 1.19440 1.19448 1.22655
Alpha virt. eigenvalues -- 1.31398 1.32191 1.32465 1.39838 1.39852
Alpha virt. eigenvalues -- 1.41724 1.41725 1.42527 1.42535 1.53858
Alpha virt. eigenvalues -- 1.55700 1.59913 1.60028 1.60030 1.60794
Alpha virt. eigenvalues -- 1.62410 1.62415 1.63292 1.63339 1.68962
Alpha virt. eigenvalues -- 1.77241 1.82834 1.82849 1.95459 1.95468
Alpha virt. eigenvalues -- 1.99775 2.00083 2.01018 2.01021 2.07643
Alpha virt. eigenvalues -- 2.07688 2.14666 2.15887 2.15900 2.23904
Alpha virt. eigenvalues -- 2.37488 2.41500 2.41500 2.47342 2.47347
Alpha virt. eigenvalues -- 2.47481 2.48552 2.50351 2.56339 2.56352
Alpha virt. eigenvalues -- 2.58607 2.58769 2.58782 2.59091 2.59100
Alpha virt. eigenvalues -- 2.66196 2.66874 2.66891 2.71783 2.72397
Alpha virt. eigenvalues -- 2.72411 2.75945 2.76026 2.76049 2.76915
Alpha virt. eigenvalues -- 2.76931 2.82064 2.92467 3.02186 3.02211
Alpha virt. eigenvalues -- 3.02795 3.02823 3.04470 3.04477 3.05516
Alpha virt. eigenvalues -- 3.05533 3.10561 3.12826 3.12830 3.16040
Alpha virt. eigenvalues -- 3.16497 3.16516 3.22894 3.26410 3.27720
Alpha virt. eigenvalues -- 3.27728 3.31066 3.35680 3.36430 3.36466
Alpha virt. eigenvalues -- 3.40962 3.42662 3.42663 3.50128 3.56261
Alpha virt. eigenvalues -- 3.56287 3.65502 3.65698 3.65751 3.70071
Alpha virt. eigenvalues -- 3.77680 3.89679 3.89709 3.95944 3.96436
Alpha virt. eigenvalues -- 3.96454 4.01025 4.09630 4.09653 4.10110
Alpha virt. eigenvalues -- 4.11900 4.11974 4.17166 4.17216 4.18693
Alpha virt. eigenvalues -- 4.18696 4.51704 4.54939 4.54979 4.55089
Alpha virt. eigenvalues -- 4.71438 4.71456 4.78427 4.78472 5.07325
Alpha virt. eigenvalues -- 5.07328 5.16927 5.18839 5.30105 5.52033
Alpha virt. eigenvalues -- 21.60844 22.24801 22.24871 22.33917 22.33947
Alpha virt. eigenvalues -- 22.74894
Electronic spatial extent (au): <R**2>= 461.0385
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0004 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9969 YY= -31.9878 ZZ= -39.7463
XY= 0.0002 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5801 YY= 2.5892 ZZ= -5.1693
XY= 0.0002 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0007 YYY= -0.0028 ZZZ= -0.0000 XYY= -0.0004
XXY= 0.0117 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0059
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9628 YYYY= -276.9386 ZZZZ= -47.0679 XXXY= -0.0002
XXXZ= -0.0001 YYYX= 0.0014 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3249 XXZZ= -64.2034 YYZZ= -64.2099
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0001
N-N= 2.029242944012D+02 E-N=-9.441711476093D+02 KE= 2.308731637067D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:19:31 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:19:31 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:19:31 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:19:37 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.25543193D-05-1.68045306D-04-6.35019809D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000241378 -0.000151290 -0.000000705
2 6 0.000008732 -0.000191748 0.000000711
3 6 -0.000391277 -0.000176192 0.000000590
4 1 -0.000004474 0.000025604 0.000000142
5 1 0.000047041 -0.000001771 0.000000222
6 6 0.000228477 -0.000175202 -0.000001452
7 6 0.000048261 0.001497403 -0.000001584
8 1 -0.000024167 0.000002118 0.000000870
9 1 -0.000021256 -0.000626336 0.000000926
10 6 0.000371705 -0.000211903 0.000001711
11 1 -0.000044477 0.000006556 -0.000001145
12 1 0.000022813 0.000002760 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001497403 RMS 0.000298675
Leave Link 716 at Mon Aug 25 12:19:37 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 7 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:19:37 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401649279 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:19:38 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:19:38 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:19:38 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 0.000270
Rot= 1.000000 0.000078 -0.000002 -0.000000 Ang= 0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:19:38 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082725497
DIIS: error= 3.86D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082725497 IErMin= 1 ErrMin= 3.86D-05
ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.28D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083072461 Delta-E= -0.000000346964 Rises=F Damp=F
DIIS: error= 1.40D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083072461 IErMin= 2 ErrMin= 1.40D-06
ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.786D-04 0.100D+01
Coeff: -0.786D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.60D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083072646 Delta-E= -0.000000000185 Rises=F Damp=F
DIIS: error= 1.18D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083072646 IErMin= 3 ErrMin= 1.18D-06
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.81D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.85D-06 DE=-1.85D-10 OVMax= 3.12D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083072769 Delta-E= -0.000000000123 Rises=F Damp=F
DIIS: error= 3.15D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083072769 IErMin= 4 ErrMin= 3.15D-07
ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 1.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.255D-04 0.103D+00 0.241D+00 0.656D+00
Coeff: -0.255D-04 0.103D+00 0.241D+00 0.656D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.73D-07 DE=-1.23D-10 OVMax= 6.70D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083072773 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 4.76D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083072773 IErMin= 5 ErrMin= 4.76D-08
ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 5.56D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-04 0.206D-01 0.645D-01 0.256D+00 0.659D+00
Coeff: -0.109D-04 0.206D-01 0.645D-01 0.256D+00 0.659D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.99D-09 MaxDP=1.51D-07 DE=-4.83D-12 OVMax= 2.77D-07
SCF Done: E(RPBE-PBE) = -232.019083073 A.U. after 5 cycles
NFock= 5 Conv=0.40D-08 -V/T= 2.0050
KE= 2.308742442894D+02 PE=-9.442038844225D+02 EE= 2.783703921324D+02
Leave Link 502 at Mon Aug 25 12:19:47 2025, MaxMem= 1703936000 cpu: 47.8 elap: 8.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69728 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85450 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82834 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07681 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71780 2.72408
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12840 3.16038
Alpha virt. eigenvalues -- 3.16518 3.16521 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65529 3.65749 3.65751 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54964 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33981
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0007
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0000 YZ= 0.0018
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0000 YZ= 0.0018
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= -0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0062 XZZ= -0.0001 YZZ= -0.0000
YYZ= -0.0089 XYZ= 0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9331 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0007 YYYX= -0.0002 YYYZ= 0.0336 ZZZX= 0.0007
ZZZY= 0.0264 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= 0.0094 YYXZ= 0.0004 ZZXY= 0.0000
N-N= 2.029401649279D+02 E-N=-9.442038809168D+02 KE= 2.308742442894D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:19:47 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:19:47 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:19:47 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:19:53 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.15750811D-05 1.80204178D-05-2.54248338D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185906 -0.000103943 -0.000014482
2 6 0.000006038 -0.000191953 0.000016985
3 6 -0.000174802 0.000133987 0.000104214
4 1 -0.000004576 0.000024143 0.000000834
5 1 0.000016657 -0.000021568 -0.000002436
6 6 0.000178192 -0.000118924 -0.000015238
7 6 0.000045188 0.000170781 -0.000226535
8 1 -0.000023281 0.000012246 -0.000012196
9 1 -0.000008684 -0.000019637 0.000060695
10 6 0.000145462 0.000115215 0.000105321
11 1 -0.000016866 -0.000013379 -0.000003808
12 1 0.000022579 0.000013031 -0.000013354
-------------------------------------------------------------------
Cartesian Forces: Max 0.000226535 RMS 0.000094864
Leave Link 716 at Mon Aug 25 12:19:53 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 7 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:19:53 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401650411 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:19:53 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:19:54 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:19:54 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000000 -0.000270
Rot= 1.000000 -0.000078 0.000002 -0.000000 Ang= -0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:19:54 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082731522
DIIS: error= 3.86D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082731522 IErMin= 1 ErrMin= 3.86D-05
ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.28D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083078492 Delta-E= -0.000000346970 Rises=F Damp=F
DIIS: error= 1.40D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083078492 IErMin= 2 ErrMin= 1.40D-06
ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.802D-04 0.100D+01
Coeff: -0.802D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.59D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083078676 Delta-E= -0.000000000183 Rises=F Damp=F
DIIS: error= 1.18D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083078676 IErMin= 3 ErrMin= 1.18D-06
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.80D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.84D-06 DE=-1.83D-10 OVMax= 3.13D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083078805 Delta-E= -0.000000000130 Rises=F Damp=F
DIIS: error= 3.15D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083078805 IErMin= 4 ErrMin= 3.15D-07
ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-12 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.265D-04 0.104D+00 0.243D+00 0.654D+00
Coeff: -0.265D-04 0.104D+00 0.243D+00 0.654D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.46D-08 MaxDP=3.73D-07 DE=-1.30D-10 OVMax= 7.63D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083078810 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 5.47D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083078810 IErMin= 5 ErrMin= 5.47D-08
ErrMax= 5.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-13 BMatP= 5.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-04 0.275D-01 0.803D-01 0.296D+00 0.597D+00
Coeff: -0.111D-04 0.275D-01 0.803D-01 0.296D+00 0.597D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.73D-09 MaxDP=1.35D-07 DE=-4.66D-12 OVMax= 5.21D-07
SCF Done: E(RPBE-PBE) = -232.019083079 A.U. after 5 cycles
NFock= 5 Conv=0.47D-08 -V/T= 2.0050
KE= 2.308742445004D+02 PE=-9.442038846420D+02 EE= 2.783703920217D+02
Leave Link 502 at Mon Aug 25 12:20:02 2025, MaxMem= 1703936000 cpu: 46.9 elap: 7.8
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69728 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82834 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07681 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71780 2.72408
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12840 3.16038
Alpha virt. eigenvalues -- 3.16518 3.16521 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65529 3.65749 3.65751 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54964 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33981
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0001 YZ= -0.0018
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0001 YZ= -0.0018
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= 0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0063 XZZ= -0.0001 YZZ= -0.0000
YYZ= 0.0085 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9331 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0008 YYYX= -0.0002 YYYZ= -0.0332 ZZZX= -0.0007
ZZZY= -0.0264 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= -0.0097 YYXZ= -0.0004 ZZXY= 0.0000
N-N= 2.029401650411D+02 E-N=-9.442038818576D+02 KE= 2.308742445004D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:20:02 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:20:02 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:20:02 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:20:08 2025, MaxMem= 1703936000 cpu: 50.0 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.25238483D-05 1.94711731D-05 2.41874557D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185922 -0.000103928 0.000013070
2 6 0.000006064 -0.000191961 -0.000015563
3 6 -0.000174767 0.000134029 -0.000103033
4 1 -0.000004580 0.000024119 -0.000000549
5 1 0.000016652 -0.000021573 0.000002880
6 6 0.000178212 -0.000118882 0.000012331
7 6 0.000045203 0.000170793 0.000223341
8 1 -0.000023285 0.000012240 0.000013937
9 1 -0.000008688 -0.000019685 -0.000058819
10 6 0.000145438 0.000115227 -0.000101895
11 1 -0.000016885 -0.000013395 0.000001518
12 1 0.000022556 0.000013015 0.000012781
-------------------------------------------------------------------
Cartesian Forces: Max 0.000223341 RMS 0.000094459
Leave Link 716 at Mon Aug 25 12:20:08 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 7 IXYZ=3 step-down number 1
Finish atom 7 at Mon Aug 25 12:20:08 2025
Leave Link 106 at Mon Aug 25 12:20:08 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9441595090 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:20:08 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:20:08 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:20:09 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000045 0.000000 -0.000000
Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:20:09 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082659170
DIIS: error= 1.88D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082659170 IErMin= 1 ErrMin= 1.88D-05
ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.24D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.07D-06 MaxDP=6.28D-05 OVMax= 1.52D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082738015 Delta-E= -0.000000078844 Rises=F Damp=F
DIIS: error= 2.00D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082738015 IErMin= 1 ErrMin= 1.88D-05
ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 1.24D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.280D+00 0.720D+00
Coeff: 0.280D+00 0.720D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.23D-06 MaxDP=6.59D-05 DE=-7.88D-08 OVMax= 2.29D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082713239 Delta-E= 0.000000024776 Rises=F Damp=F
DIIS: error= 3.22D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082738015 IErMin= 1 ErrMin= 1.88D-05
ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 3.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.576D-01 0.544D+00 0.399D+00
Coeff: 0.576D-01 0.544D+00 0.399D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.68D-07 MaxDP=3.81D-05 DE= 2.48D-08 OVMax= 1.52D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082771519 Delta-E= -0.000000058280 Rises=F Damp=F
DIIS: error= 6.72D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082771519 IErMin= 4 ErrMin= 6.72D-06
ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 3.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D-01 0.288D+00 0.247D+00 0.446D+00
Coeff: 0.183D-01 0.288D+00 0.247D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.10D-07 MaxDP=6.28D-06 DE=-5.83D-08 OVMax= 3.49D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082773654 Delta-E= -0.000000002135 Rises=F Damp=F
DIIS: error= 2.44D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082773654 IErMin= 5 ErrMin= 2.44D-06
ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 2.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.720D-04 0.867D-01 0.919D-01 0.316D+00 0.505D+00
Coeff: 0.720D-04 0.867D-01 0.919D-01 0.316D+00 0.505D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.68D-08 MaxDP=2.31D-06 DE=-2.14D-09 OVMax= 9.78D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019082774093 Delta-E= -0.000000000439 Rises=F Damp=F
DIIS: error= 2.22D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082774093 IErMin= 6 ErrMin= 2.22D-07
ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 4.26D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.475D-03 0.237D-01 0.287D-01 0.106D+00 0.192D+00 0.650D+00
Coeff: -0.475D-03 0.237D-01 0.287D-01 0.106D+00 0.192D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.21D-08 MaxDP=2.29D-07 DE=-4.39D-10 OVMax= 1.32D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082774097 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 8.03D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082774097 IErMin= 7 ErrMin= 8.03D-08
ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 3.76D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.283D-03 0.939D-02 0.123D-01 0.472D-01 0.875D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.283D-03 0.939D-02 0.123D-01 0.472D-01 0.875D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.22D-09 MaxDP=1.33D-07 DE=-3.98D-12 OVMax= 4.06D-07
SCF Done: E(RPBE-PBE) = -232.019082774 A.U. after 7 cycles
NFock= 7 Conv=0.32D-08 -V/T= 2.0050
KE= 2.308753973444D+02 PE=-9.442127849818D+02 EE= 2.783741453543D+02
Leave Link 502 at Mon Aug 25 12:20:19 2025, MaxMem= 1703936000 cpu: 60.5 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88853 -9.88818 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77691 -0.67487 -0.67485 -0.54240
Alpha occ. eigenvalues -- -0.54235 -0.47142 -0.40921 -0.39845 -0.37374
Alpha occ. eigenvalues -- -0.37371 -0.33135 -0.30085 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04274 0.02457 0.05923 0.05927
Alpha virt. eigenvalues -- 0.08586 0.08589 0.09838 0.10927 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19267 0.19269 0.21431
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23520 0.23523
Alpha virt. eigenvalues -- 0.29140 0.30232 0.30232 0.32494 0.32496
Alpha virt. eigenvalues -- 0.34418 0.37530 0.38257 0.38265 0.40579
Alpha virt. eigenvalues -- 0.40584 0.41508 0.42037 0.43483 0.44875
Alpha virt. eigenvalues -- 0.44880 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60801 0.62367 0.63168 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72448 0.74358 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85458 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97056 0.99733 0.99735
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12078 1.15398 1.15400
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19456 1.22662
Alpha virt. eigenvalues -- 1.31409 1.32202 1.32463 1.39851 1.39856
Alpha virt. eigenvalues -- 1.41724 1.41727 1.42532 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59906 1.60035 1.60035 1.60794
Alpha virt. eigenvalues -- 1.62418 1.62429 1.63324 1.63330 1.68969
Alpha virt. eigenvalues -- 1.77248 1.82833 1.82857 1.95456 1.95483
Alpha virt. eigenvalues -- 1.99789 2.00091 2.01014 2.01020 2.07682
Alpha virt. eigenvalues -- 2.07685 2.14670 2.15897 2.15899 2.23909
Alpha virt. eigenvalues -- 2.37505 2.41488 2.41494 2.47354 2.47367
Alpha virt. eigenvalues -- 2.47477 2.48562 2.50359 2.56357 2.56376
Alpha virt. eigenvalues -- 2.58616 2.58789 2.58795 2.59095 2.59101
Alpha virt. eigenvalues -- 2.66211 2.66886 2.66895 2.71787 2.72404
Alpha virt. eigenvalues -- 2.72424 2.75952 2.76035 2.76064 2.76913
Alpha virt. eigenvalues -- 2.76919 2.82072 2.92461 3.02186 3.02194
Alpha virt. eigenvalues -- 3.02803 3.02813 3.04468 3.04488 3.05541
Alpha virt. eigenvalues -- 3.05544 3.10561 3.12839 3.12853 3.16041
Alpha virt. eigenvalues -- 3.16518 3.16528 3.22897 3.26418 3.27734
Alpha virt. eigenvalues -- 3.27747 3.31080 3.35734 3.36449 3.36451
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42690 3.50156 3.56273
Alpha virt. eigenvalues -- 3.56278 3.65541 3.65746 3.65758 3.70089
Alpha virt. eigenvalues -- 3.77670 3.89687 3.89728 3.95979 3.96469
Alpha virt. eigenvalues -- 3.96487 4.01051 4.09676 4.09679 4.10129
Alpha virt. eigenvalues -- 4.11969 4.11974 4.17230 4.17243 4.18727
Alpha virt. eigenvalues -- 4.18731 4.51752 4.54964 4.54965 4.55126
Alpha virt. eigenvalues -- 4.71460 4.71501 4.78458 4.78472 5.07380
Alpha virt. eigenvalues -- 5.07393 5.16950 5.18870 5.30141 5.52022
Alpha virt. eigenvalues -- 21.60818 22.24878 22.24918 22.33984 22.34021
Alpha virt. eigenvalues -- 22.74976
Electronic spatial extent (au): <R**2>= 460.9632
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= 0.0004 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9937 YY= -31.9929 ZZ= -39.7439
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5831 YY= 2.5839 ZZ= -5.1671
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0026 YYY= 0.0044 ZZZ= -0.0000 XYY= -0.0034
XXY= 0.0008 XXZ= 0.0000 XZZ= -0.0029 YZZ= 0.0012
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9147 YYYY= -276.9244 ZZZZ= -47.0618 XXXY= -0.0053
XXXZ= -0.0001 YYYX= -0.0129 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3033 XXZZ= -64.1920 YYZZ= -64.1970
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0039
N-N= 2.029441595090D+02 E-N=-9.442127923857D+02 KE= 2.308753973444D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:20:19 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:20:19 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:20:19 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:20:25 2025, MaxMem= 1703936000 cpu: 50.0 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-8.98384923D-05 1.56188878D-04-6.34194484D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000180101 -0.000096310 -0.000000705
2 6 0.000040605 -0.000222348 0.000000711
3 6 -0.000175014 0.000135709 0.000000590
4 1 -0.000006435 0.000024592 0.000000142
5 1 0.000016723 -0.000021785 0.000000222
6 6 0.000647490 -0.000343371 -0.000001445
7 6 0.000041674 0.000171776 -0.000001596
8 1 -0.000521299 0.000254127 0.000000862
9 1 -0.000008746 -0.000019412 0.000000938
10 6 0.000138881 0.000119589 0.000001713
11 1 -0.000018293 -0.000014024 -0.000001145
12 1 0.000024515 0.000011458 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000647490 RMS 0.000173469
Leave Link 716 at Mon Aug 25 12:20:25 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 8 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:20:25 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9361948789 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:20:25 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:20:26 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:20:26 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000045 -0.000000 0.000000
Rot= 1.000000 0.000000 -0.000000 -0.000006 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:20:26 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082748570
DIIS: error= 1.78D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082748570 IErMin= 1 ErrMin= 1.78D-05
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.07D-06 MaxDP=6.27D-05 OVMax= 1.44D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082827368 Delta-E= -0.000000078797 Rises=F Damp=F
DIIS: error= 2.04D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082827368 IErMin= 1 ErrMin= 1.78D-05
ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.279D+00 0.721D+00
Coeff: 0.279D+00 0.721D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.23D-06 MaxDP=6.58D-05 DE=-7.88D-08 OVMax= 2.28D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082802571 Delta-E= 0.000000024797 Rises=F Damp=F
DIIS: error= 3.33D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082827368 IErMin= 1 ErrMin= 1.78D-05
ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-08 BMatP= 3.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.574D-01 0.544D+00 0.398D+00
Coeff: 0.574D-01 0.544D+00 0.398D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.67D-07 MaxDP=3.81D-05 DE= 2.48D-08 OVMax= 1.54D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082860751 Delta-E= -0.000000058180 Rises=F Damp=F
DIIS: error= 7.09D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082860751 IErMin= 4 ErrMin= 7.09D-06
ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 3.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.182D-01 0.289D+00 0.247D+00 0.446D+00
Coeff: 0.182D-01 0.289D+00 0.247D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.09D-07 MaxDP=6.27D-06 DE=-5.82D-08 OVMax= 3.49D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082862872 Delta-E= -0.000000002121 Rises=F Damp=F
DIIS: error= 2.50D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082862872 IErMin= 5 ErrMin= 2.50D-06
ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-10 BMatP= 2.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.607D-04 0.868D-01 0.919D-01 0.316D+00 0.505D+00
Coeff: 0.607D-04 0.868D-01 0.919D-01 0.316D+00 0.505D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.67D-08 MaxDP=2.30D-06 DE=-2.12D-09 OVMax= 1.11D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082863314 Delta-E= -0.000000000442 Rises=F Damp=F
DIIS: error= 2.25D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082863314 IErMin= 6 ErrMin= 2.25D-07
ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 4.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.477D-03 0.238D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Coeff: -0.477D-03 0.238D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.21D-08 MaxDP=2.29D-07 DE=-4.42D-10 OVMax= 1.43D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082863317 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 7.85D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082863317 IErMin= 7 ErrMin= 7.85D-08
ErrMax= 7.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 3.76D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.283D-03 0.942D-02 0.123D-01 0.471D-01 0.875D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.283D-03 0.942D-02 0.123D-01 0.471D-01 0.875D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.22D-09 MaxDP=1.33D-07 DE=-2.73D-12 OVMax= 4.13D-07
SCF Done: E(RPBE-PBE) = -232.019082863 A.U. after 7 cycles
NFock= 7 Conv=0.32D-08 -V/T= 2.0050
KE= 2.308730980574D+02 PE=-9.441950341868D+02 EE= 2.783666583873D+02
Leave Link 502 at Mon Aug 25 12:20:36 2025, MaxMem= 1703936000 cpu: 60.4 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88857 -9.88822 -9.88820
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67486 -0.67483 -0.54236
Alpha occ. eigenvalues -- -0.54233 -0.47138 -0.40914 -0.39846 -0.37372
Alpha occ. eigenvalues -- -0.37368 -0.33136 -0.30083 -0.30079 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02450 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08583 0.08586 0.09838 0.10921 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19264 0.19266 0.21430
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22756 0.23518 0.23521
Alpha virt. eigenvalues -- 0.29133 0.30231 0.30231 0.32491 0.32493
Alpha virt. eigenvalues -- 0.34408 0.37529 0.38249 0.38257 0.40574
Alpha virt. eigenvalues -- 0.40579 0.41506 0.42036 0.43480 0.44868
Alpha virt. eigenvalues -- 0.44874 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60788 0.60795 0.62367 0.63165 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72434 0.72441 0.74349 0.78893
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85449 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99731 0.99733
Alpha virt. eigenvalues -- 1.10974 1.12077 1.12078 1.15397 1.15399
Alpha virt. eigenvalues -- 1.16294 1.16296 1.19452 1.19457 1.22667
Alpha virt. eigenvalues -- 1.31404 1.32200 1.32460 1.39854 1.39858
Alpha virt. eigenvalues -- 1.41721 1.41724 1.42532 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59909 1.60034 1.60034 1.60778
Alpha virt. eigenvalues -- 1.62412 1.62423 1.63324 1.63327 1.68962
Alpha virt. eigenvalues -- 1.77243 1.82808 1.82833 1.95427 1.95456
Alpha virt. eigenvalues -- 1.99764 2.00084 2.01010 2.01018 2.07676
Alpha virt. eigenvalues -- 2.07679 2.14666 2.15889 2.15893 2.23908
Alpha virt. eigenvalues -- 2.37468 2.41481 2.41488 2.47335 2.47348
Alpha virt. eigenvalues -- 2.47463 2.48566 2.50363 2.56332 2.56352
Alpha virt. eigenvalues -- 2.58588 2.58769 2.58776 2.59090 2.59098
Alpha virt. eigenvalues -- 2.66205 2.66892 2.66900 2.71775 2.72391
Alpha virt. eigenvalues -- 2.72411 2.75944 2.76002 2.76027 2.76910
Alpha virt. eigenvalues -- 2.76917 2.82064 2.92444 3.02194 3.02199
Alpha virt. eigenvalues -- 3.02806 3.02815 3.04446 3.04467 3.05544
Alpha virt. eigenvalues -- 3.05545 3.10548 3.12823 3.12840 3.16041
Alpha virt. eigenvalues -- 3.16507 3.16520 3.22910 3.26418 3.27720
Alpha virt. eigenvalues -- 3.27734 3.31108 3.35713 3.36447 3.36449
Alpha virt. eigenvalues -- 3.40983 3.42689 3.42692 3.50118 3.56278
Alpha virt. eigenvalues -- 3.56285 3.65525 3.65739 3.65748 3.70090
Alpha virt. eigenvalues -- 3.77628 3.89648 3.89688 3.95961 3.96455
Alpha virt. eigenvalues -- 3.96471 4.01027 4.09677 4.09678 4.10118
Alpha virt. eigenvalues -- 4.11967 4.11973 4.17211 4.17225 4.18722
Alpha virt. eigenvalues -- 4.18725 4.51752 4.54960 4.54965 4.55121
Alpha virt. eigenvalues -- 4.71413 4.71456 4.78441 4.78467 5.07342
Alpha virt. eigenvalues -- 5.07358 5.16912 5.18876 5.30113 5.51984
Alpha virt. eigenvalues -- 21.60770 22.24844 22.24877 22.33932 22.33978
Alpha virt. eigenvalues -- 22.74897
Electronic spatial extent (au): <R**2>= 460.9962
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0003 Y= -0.0003 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9930 YY= -31.9954 ZZ= -39.7457
XY= 0.0008 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5850 YY= 2.5826 ZZ= -5.1676
XY= 0.0008 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0031 YYY= -0.0037 ZZZ= -0.0000 XYY= 0.0044
XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0028 YZZ= -0.0013
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9494 YYYY= -276.9415 ZZZZ= -47.0641 XXXY= 0.0041
XXXZ= -0.0001 YYYX= 0.0125 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3185 XXZZ= -64.2077 YYZZ= -64.2006
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0039
N-N= 2.029361948789D+02 E-N=-9.441950267196D+02 KE= 2.308730980574D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:20:36 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:20:36 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:20:36 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:20:42 2025, MaxMem= 1703936000 cpu: 50.2 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.30444530D-04-1.28092357D-04-6.33408459D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000191673 -0.000111563 -0.000000706
2 6 -0.000028543 -0.000161557 0.000000710
3 6 -0.000174291 0.000132322 0.000000591
4 1 -0.000002711 0.000023739 0.000000142
5 1 0.000016613 -0.000021360 0.000000222
6 6 -0.000289095 0.000103773 -0.000001461
7 6 0.000048607 0.000170012 -0.000001596
8 1 0.000472723 -0.000228002 0.000000879
9 1 -0.000008623 -0.000020285 0.000000938
10 6 0.000151680 0.000111013 0.000001713
11 1 -0.000015366 -0.000012711 -0.000001145
12 1 0.000020680 0.000014619 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000472723 RMS 0.000125080
Leave Link 716 at Mon Aug 25 12:20:42 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 8 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:20:42 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9377413802 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:20:42 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:20:43 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:20:43 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000045 -0.000000
Rot= 1.000000 -0.000000 0.000000 0.000010 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:20:43 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083010529
DIIS: error= 1.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083010529 IErMin= 1 ErrMin= 1.05D-05
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 6.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.76D-06 MaxDP=7.50D-05 OVMax= 9.95D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083061309 Delta-E= -0.000000050779 Rises=F Damp=F
DIIS: error= 1.01D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083061309 IErMin= 2 ErrMin= 1.01D-05
ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 6.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D+00 0.776D+00
Coeff: 0.224D+00 0.776D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.37D-07 MaxDP=4.34D-05 DE=-5.08D-08 OVMax= 1.49D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019083044405 Delta-E= 0.000000016903 Rises=F Damp=F
DIIS: error= 1.79D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083061309 IErMin= 2 ErrMin= 1.01D-05
ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.403D-01 0.581D+00 0.379D+00
Coeff: 0.403D-01 0.581D+00 0.379D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.07D-07 MaxDP=2.63D-05 DE= 1.69D-08 OVMax= 1.09D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019083074242 Delta-E= -0.000000029837 Rises=F Damp=F
DIIS: error= 3.39D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083074242 IErMin= 4 ErrMin= 3.39D-06
ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-10 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-01 0.308D+00 0.234D+00 0.446D+00
Coeff: 0.116D-01 0.308D+00 0.234D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-07 MaxDP=3.94D-06 DE=-2.98D-08 OVMax= 2.29D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019083075168 Delta-E= -0.000000000926 Rises=F Damp=F
DIIS: error= 1.21D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083075168 IErMin= 5 ErrMin= 1.21D-06
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 9.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.212D-03 0.101D+00 0.914D-01 0.315D+00 0.493D+00
Coeff: -0.212D-03 0.101D+00 0.914D-01 0.315D+00 0.493D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.30D-08 MaxDP=1.60D-06 DE=-9.26D-10 OVMax= 7.17D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019083075356 Delta-E= -0.000000000188 Rises=F Damp=F
DIIS: error= 1.01D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083075356 IErMin= 6 ErrMin= 1.01D-07
ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.82D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.387D-03 0.285D-01 0.287D-01 0.105D+00 0.186D+00 0.652D+00
Coeff: -0.387D-03 0.285D-01 0.287D-01 0.105D+00 0.186D+00 0.652D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.41D-09 MaxDP=1.51D-07 DE=-1.88D-10 OVMax= 8.53D-07
SCF Done: E(RPBE-PBE) = -232.019083075 A.U. after 6 cycles
NFock= 6 Conv=0.74D-08 -V/T= 2.0050
KE= 2.308735455805D+02 PE=-9.441984666231D+02 EE= 2.783680965870D+02
Leave Link 502 at Mon Aug 25 12:20:52 2025, MaxMem= 1703936000 cpu: 53.8 elap: 8.8
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88871 -9.88858 -9.88856 -9.88821 -9.88819
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67486 -0.67484 -0.54237
Alpha occ. eigenvalues -- -0.54233 -0.47139 -0.40915 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37369 -0.33136 -0.30083 -0.30080 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02452 0.05920 0.05923
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09838 0.10922 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19265 0.19267 0.21430
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23519 0.23521
Alpha virt. eigenvalues -- 0.29134 0.30231 0.30232 0.32492 0.32494
Alpha virt. eigenvalues -- 0.34410 0.37529 0.38252 0.38257 0.40575
Alpha virt. eigenvalues -- 0.40580 0.41506 0.42036 0.43481 0.44870
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60790 0.60795 0.62367 0.63165 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72437 0.72442 0.74351 0.78893
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85450 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99734
Alpha virt. eigenvalues -- 1.10974 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19457 1.22666
Alpha virt. eigenvalues -- 1.31405 1.32200 1.32460 1.39854 1.39857
Alpha virt. eigenvalues -- 1.41722 1.41724 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59908 1.60034 1.60034 1.60781
Alpha virt. eigenvalues -- 1.62414 1.62423 1.63325 1.63327 1.68964
Alpha virt. eigenvalues -- 1.77244 1.82817 1.82834 1.95437 1.95456
Alpha virt. eigenvalues -- 1.99769 2.00085 2.01010 2.01020 2.07676
Alpha virt. eigenvalues -- 2.07681 2.14667 2.15891 2.15894 2.23908
Alpha virt. eigenvalues -- 2.37475 2.41481 2.41490 2.47340 2.47350
Alpha virt. eigenvalues -- 2.47465 2.48565 2.50362 2.56340 2.56354
Alpha virt. eigenvalues -- 2.58594 2.58773 2.58779 2.59090 2.59099
Alpha virt. eigenvalues -- 2.66206 2.66891 2.66899 2.71778 2.72394
Alpha virt. eigenvalues -- 2.72413 2.75946 2.76011 2.76030 2.76910
Alpha virt. eigenvalues -- 2.76918 2.82066 2.92447 3.02194 3.02197
Alpha virt. eigenvalues -- 3.02803 3.02818 3.04455 3.04467 3.05544
Alpha virt. eigenvalues -- 3.05544 3.10551 3.12829 3.12840 3.16041
Alpha virt. eigenvalues -- 3.16508 3.16523 3.22907 3.26418 3.27725
Alpha virt. eigenvalues -- 3.27734 3.31102 3.35717 3.36447 3.36449
Alpha virt. eigenvalues -- 3.40984 3.42689 3.42692 3.50125 3.56278
Alpha virt. eigenvalues -- 3.56283 3.65528 3.65740 3.65751 3.70090
Alpha virt. eigenvalues -- 3.77636 3.89662 3.89689 3.95965 3.96461
Alpha virt. eigenvalues -- 3.96471 4.01031 4.09676 4.09679 4.10120
Alpha virt. eigenvalues -- 4.11968 4.11973 4.17215 4.17229 4.18723
Alpha virt. eigenvalues -- 4.18726 4.51752 4.54961 4.54965 4.55122
Alpha virt. eigenvalues -- 4.71430 4.71457 4.78444 4.78469 5.07351
Alpha virt. eigenvalues -- 5.07363 5.16919 5.18875 5.30118 5.51992
Alpha virt. eigenvalues -- 21.60780 22.24857 22.24879 22.33949 22.33980
Alpha virt. eigenvalues -- 22.74912
Electronic spatial extent (au): <R**2>= 460.9897
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= 0.0001 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9954 YY= -31.9927 ZZ= -39.7453
XY= -0.0007 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5824 YY= 2.5851 ZZ= -5.1675
XY= -0.0007 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0075 YYY= -0.0011 ZZZ= -0.0000 XYY= -0.0021
XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0012 YZZ= -0.0017
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9585 YYYY= -276.9379 ZZZZ= -47.0636 XXXY= 0.0059
XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3076 XXZZ= -64.2028 YYZZ= -64.2017
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0033
N-N= 2.029377413802D+02 E-N=-9.441984827446D+02 KE= 2.308735455805D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:20:52 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:20:52 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:20:52 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:20:58 2025, MaxMem= 1703936000 cpu: 49.9 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.62399523D-04 4.94483986D-05-6.33659270D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000180204 -0.000102974 -0.000000706
2 6 0.000031329 -0.000211675 0.000000711
3 6 -0.000172961 0.000135389 0.000000590
4 1 -0.000005432 0.000022599 0.000000142
5 1 0.000016488 -0.000021756 0.000000222
6 6 -0.000045089 0.000120163 -0.000001458
7 6 0.000047989 0.000180939 -0.000001596
8 1 0.000217406 -0.000237617 0.000000876
9 1 -0.000011272 -0.000018483 0.000000938
10 6 0.000093943 0.000136388 0.000001712
11 1 -0.000016211 -0.000015343 -0.000001145
12 1 0.000024015 0.000012371 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000237617 RMS 0.000094688
Leave Link 716 at Mon Aug 25 12:20:58 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 8 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:20:58 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9426091419 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:20:58 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:20:58 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:20:59 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000045 0.000000
Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:20:59 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082964179
DIIS: error= 1.02D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082964179 IErMin= 1 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 6.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.76D-06 MaxDP=7.50D-05 OVMax= 1.02D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083014989 Delta-E= -0.000000050810 Rises=F Damp=F
DIIS: error= 1.21D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083014989 IErMin= 1 ErrMin= 1.02D-05
ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 6.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D+00 0.776D+00
Coeff: 0.224D+00 0.776D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.37D-07 MaxDP=4.34D-05 DE=-5.08D-08 OVMax= 1.51D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082998089 Delta-E= 0.000000016901 Rises=F Damp=F
DIIS: error= 2.22D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083014989 IErMin= 1 ErrMin= 1.02D-05
ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.404D-01 0.580D+00 0.379D+00
Coeff: 0.404D-01 0.580D+00 0.379D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.07D-07 MaxDP=2.63D-05 DE= 1.69D-08 OVMax= 1.03D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019083027921 Delta-E= -0.000000029832 Rises=F Damp=F
DIIS: error= 4.50D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083027921 IErMin= 4 ErrMin= 4.50D-06
ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-10 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-01 0.308D+00 0.234D+00 0.447D+00
Coeff: 0.116D-01 0.308D+00 0.234D+00 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-07 MaxDP=3.95D-06 DE=-2.98D-08 OVMax= 2.07D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019083028841 Delta-E= -0.000000000921 Rises=F Damp=F
DIIS: error= 1.47D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083028841 IErMin= 5 ErrMin= 1.47D-06
ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 9.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.209D-03 0.101D+00 0.915D-01 0.316D+00 0.492D+00
Coeff: -0.209D-03 0.101D+00 0.915D-01 0.316D+00 0.492D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.30D-08 MaxDP=1.61D-06 DE=-9.21D-10 OVMax= 6.38D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019083029032 Delta-E= -0.000000000191 Rises=F Damp=F
DIIS: error= 1.11D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083029032 IErMin= 6 ErrMin= 1.11D-07
ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.386D-03 0.284D-01 0.286D-01 0.105D+00 0.185D+00 0.654D+00
Coeff: -0.386D-03 0.284D-01 0.286D-01 0.105D+00 0.185D+00 0.654D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.39D-09 MaxDP=1.50D-07 DE=-1.91D-10 OVMax= 7.99D-07
SCF Done: E(RPBE-PBE) = -232.019083029 A.U. after 6 cycles
NFock= 6 Conv=0.74D-08 -V/T= 2.0050
KE= 2.308749476672D+02 PE=-9.442093439795D+02 EE= 2.783727041413D+02
Leave Link 502 at Mon Aug 25 12:21:07 2025, MaxMem= 1703936000 cpu: 53.7 elap: 8.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88856 -9.88854 -9.88818 -9.88817
Alpha occ. eigenvalues -- -9.88800 -0.77691 -0.67486 -0.67485 -0.54239
Alpha occ. eigenvalues -- -0.54235 -0.47141 -0.40919 -0.39846 -0.37373
Alpha occ. eigenvalues -- -0.37371 -0.33135 -0.30085 -0.30080 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02456 0.05922 0.05925
Alpha virt. eigenvalues -- 0.08585 0.08589 0.09838 0.10926 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19266 0.19268 0.21431
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23519 0.23524
Alpha virt. eigenvalues -- 0.29139 0.30231 0.30232 0.32493 0.32495
Alpha virt. eigenvalues -- 0.34416 0.37530 0.38257 0.38262 0.40578
Alpha virt. eigenvalues -- 0.40583 0.41508 0.42037 0.43482 0.44874
Alpha virt. eigenvalues -- 0.44879 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60794 0.60799 0.62367 0.63167 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72446 0.74356 0.78894
Alpha virt. eigenvalues -- 0.78896 0.80646 0.84643 0.85456 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99735
Alpha virt. eigenvalues -- 1.10976 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19451 1.19456 1.22663
Alpha virt. eigenvalues -- 1.31408 1.32202 1.32463 1.39852 1.39856
Alpha virt. eigenvalues -- 1.41724 1.41726 1.42533 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60034 1.60035 1.60791
Alpha virt. eigenvalues -- 1.62418 1.62427 1.63325 1.63329 1.68968
Alpha virt. eigenvalues -- 1.77247 1.82831 1.82849 1.95455 1.95473
Alpha virt. eigenvalues -- 1.99784 2.00089 2.01011 2.01023 2.07682
Alpha virt. eigenvalues -- 2.07682 2.14669 2.15896 2.15898 2.23909
Alpha virt. eigenvalues -- 2.37498 2.41485 2.41495 2.47353 2.47361
Alpha virt. eigenvalues -- 2.47474 2.48563 2.50360 2.56355 2.56369
Alpha virt. eigenvalues -- 2.58611 2.58784 2.58792 2.59092 2.59103
Alpha virt. eigenvalues -- 2.66210 2.66886 2.66897 2.71785 2.72400
Alpha virt. eigenvalues -- 2.72423 2.75951 2.76032 2.76053 2.76910
Alpha virt. eigenvalues -- 2.76921 2.82071 2.92458 3.02189 3.02194
Alpha virt. eigenvalues -- 3.02801 3.02816 3.04468 3.04480 3.05542
Alpha virt. eigenvalues -- 3.05544 3.10559 3.12838 3.12848 3.16041
Alpha virt. eigenvalues -- 3.16514 3.16528 3.22900 3.26418 3.27734
Alpha virt. eigenvalues -- 3.27742 3.31085 3.35730 3.36449 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42691 3.50148 3.56275
Alpha virt. eigenvalues -- 3.56279 3.65538 3.65746 3.65755 3.70089
Alpha virt. eigenvalues -- 3.77662 3.89685 3.89714 3.95975 3.96469
Alpha virt. eigenvalues -- 3.96481 4.01046 4.09676 4.09679 4.10127
Alpha virt. eigenvalues -- 4.11968 4.11975 4.17229 4.17237 4.18726
Alpha virt. eigenvalues -- 4.18731 4.51752 4.54961 4.54967 4.55125
Alpha virt. eigenvalues -- 4.71459 4.71484 4.78447 4.78478 5.07373
Alpha virt. eigenvalues -- 5.07385 5.16942 5.18871 5.30135 5.52014
Alpha virt. eigenvalues -- 21.60809 22.24877 22.24905 22.33983 22.34004
Alpha virt. eigenvalues -- 22.74960
Electronic spatial extent (au): <R**2>= 460.9696
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= -0.0001 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9913 YY= -31.9957 ZZ= -39.7443
XY= 0.0005 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5857 YY= 2.5814 ZZ= -5.1672
XY= 0.0005 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0069 YYY= 0.0019 ZZZ= -0.0000 XYY= 0.0031
XXY= 0.0007 XXZ= 0.0000 XZZ= -0.0013 YZZ= 0.0016
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9056 YYYY= -276.9279 ZZZZ= -47.0622 XXXY= -0.0071
XXXZ= -0.0001 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3142 XXZZ= -64.1969 YYZZ= -64.1959
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0033
N-N= 2.029426091419D+02 E-N=-9.442093282039D+02 KE= 2.308749476672D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:21:07 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:21:08 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:21:08 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:21:14 2025, MaxMem= 1703936000 cpu: 50.0 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.21964488D-04-2.13189425D-05-6.34089372D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000191587 -0.000104902 -0.000000705
2 6 -0.000019346 -0.000172173 0.000000711
3 6 -0.000176346 0.000132634 0.000000590
4 1 -0.000003701 0.000025730 0.000000142
5 1 0.000016848 -0.000021390 0.000000222
6 6 0.000402195 -0.000358142 -0.000001448
7 6 0.000042297 0.000160826 -0.000001596
8 1 -0.000264739 0.000262197 0.000000865
9 1 -0.000006092 -0.000021218 0.000000938
10 6 0.000196747 0.000094116 0.000001713
11 1 -0.000017453 -0.000011385 -0.000001145
12 1 0.000021176 0.000013707 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000402195 RMS 0.000132653
Leave Link 716 at Mon Aug 25 12:21:14 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 8 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:21:14 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401737704 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:21:14 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:21:14 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:21:14 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000000 0.000045
Rot= 1.000000 -0.000012 -0.000020 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 Mon Aug 25 12:21:15 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083194438
DIIS: error= 9.53D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083194438 IErMin= 1 ErrMin= 9.53D-06
ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 1.09D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083248869 Delta-E= -0.000000054431 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083248869 IErMin= 2 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.01D-06 DE=-5.44D-08 OVMax= 6.85D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083248966 Delta-E= -0.000000000096 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083248966 IErMin= 3 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.686D-03 0.408D+00 0.593D+00
Coeff: -0.686D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.32D-08 MaxDP=2.85D-06 DE=-9.64D-11 OVMax= 3.03D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083249062 Delta-E= -0.000000000096 Rises=F Damp=F
DIIS: error= 2.49D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083249062 IErMin= 4 ErrMin= 2.49D-07
ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 8.59D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.566D-03 0.127D+00 0.249D+00 0.624D+00
Coeff: -0.566D-03 0.127D+00 0.249D+00 0.624D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=3.00D-07 DE=-9.60D-11 OVMax= 5.54D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083249068 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 2.79D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083249068 IErMin= 5 ErrMin= 2.79D-08
ErrMax= 2.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 3.59D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.148D-03 0.315D-01 0.702D-01 0.222D+00 0.677D+00
Coeff: -0.148D-03 0.315D-01 0.702D-01 0.222D+00 0.677D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.21D-09 MaxDP=6.85D-08 DE=-5.97D-12 OVMax= 2.41D-07
SCF Done: E(RPBE-PBE) = -232.019083249 A.U. after 5 cycles
NFock= 5 Conv=0.22D-08 -V/T= 2.0050
KE= 2.308742457343D+02 PE=-9.442039030892D+02 EE= 2.783704003355D+02
Leave Link 502 at Mon Aug 25 12:21:22 2025, MaxMem= 1703936000 cpu: 46.7 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47352
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56280 3.65532 3.65747 3.65750 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0017 YZ= 0.0011
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0017 YZ= 0.0011
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= -0.0019 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0036 XZZ= -0.0001 YZZ= -0.0000
YYZ= 0.0006 XYZ= -0.0025
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0055 YYYX= -0.0002 YYYZ= -0.0006 ZZZX= 0.0040
ZZZY= -0.0024 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= 0.0054 YYXZ= -0.0023 ZZXY= 0.0000
N-N= 2.029401737704D+02 E-N=-9.442039015371D+02 KE= 2.308742457343D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:21:22 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:21:22 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:21:22 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:21:29 2025, MaxMem= 1703936000 cpu: 50.0 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.11119262D-05 1.55020330D-05 2.41646701D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185922 -0.000103915 -0.000013773
2 6 0.000006026 -0.000191952 -0.000001951
3 6 -0.000174644 0.000134043 0.000001281
4 1 -0.000004573 0.000024140 0.000006535
5 1 0.000016669 -0.000021579 0.000002940
6 6 0.000177989 -0.000118786 0.000058319
7 6 0.000045166 0.000170870 -0.000014663
8 1 -0.000023061 0.000012107 -0.000042417
9 1 -0.000008687 -0.000019865 0.000000329
10 6 0.000145314 0.000115295 -0.000000951
11 1 -0.000016860 -0.000013384 0.000005246
12 1 0.000022583 0.000013026 -0.000000895
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191952 RMS 0.000083580
Leave Link 716 at Mon Aug 25 12:21:29 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 8 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:21:29 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401736301 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:21:29 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:21:29 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:21:29 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000000 -0.000045
Rot= 1.000000 0.000012 0.000020 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 Mon Aug 25 12:21:29 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083191150
DIIS: error= 9.54D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083191150 IErMin= 1 ErrMin= 9.54D-06
ErrMax= 9.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 1.09D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083245579 Delta-E= -0.000000054429 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083245579 IErMin= 2 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.01D-06 DE=-5.44D-08 OVMax= 6.85D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083245687 Delta-E= -0.000000000108 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083245687 IErMin= 3 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.685D-03 0.408D+00 0.593D+00
Coeff: -0.685D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.33D-08 MaxDP=2.86D-06 DE=-1.08D-10 OVMax= 3.03D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083245780 Delta-E= -0.000000000093 Rises=F Damp=F
DIIS: error= 2.49D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083245780 IErMin= 4 ErrMin= 2.49D-07
ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 8.61D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.566D-03 0.127D+00 0.249D+00 0.624D+00
Coeff: -0.566D-03 0.127D+00 0.249D+00 0.624D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=3.00D-07 DE=-9.31D-11 OVMax= 5.58D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083245780 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.99D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -232.019083245780 IErMin= 5 ErrMin= 2.99D-08
ErrMax= 2.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 3.60D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.153D-03 0.325D-01 0.721D-01 0.227D+00 0.669D+00
Coeff: -0.153D-03 0.325D-01 0.721D-01 0.227D+00 0.669D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.26D-09 MaxDP=7.20D-08 DE= 2.84D-13 OVMax= 2.52D-07
SCF Done: E(RPBE-PBE) = -232.019083246 A.U. after 5 cycles
NFock= 5 Conv=0.23D-08 -V/T= 2.0050
KE= 2.308742457037D+02 PE=-9.442039027435D+02 EE= 2.783704001639D+02
Leave Link 502 at Mon Aug 25 12:21:37 2025, MaxMem= 1703936000 cpu: 46.8 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56280 3.65532 3.65747 3.65750 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0017 YZ= -0.0011
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0017 YZ= -0.0011
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= 0.0018 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0035 XZZ= -0.0001 YZZ= -0.0000
YYZ= -0.0010 XYZ= 0.0028
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0054 YYYX= -0.0002 YYYZ= 0.0009 ZZZX= -0.0040
ZZZY= 0.0024 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= -0.0057 YYXZ= 0.0023 ZZXY= 0.0000
N-N= 2.029401736301D+02 E-N=-9.442039012570D+02 KE= 2.308742457037D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:21:37 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:21:37 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:21:37 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:21:43 2025, MaxMem= 1703936000 cpu: 49.7 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.11816444D-05 1.55483945D-05-2.54336014D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185922 -0.000103915 0.000012363
2 6 0.000006026 -0.000191953 0.000003373
3 6 -0.000174642 0.000134045 -0.000000100
4 1 -0.000004573 0.000024139 -0.000006251
5 1 0.000016669 -0.000021579 -0.000002495
6 6 0.000177971 -0.000118771 -0.000061225
7 6 0.000045167 0.000170869 0.000011470
8 1 -0.000023043 0.000012096 0.000044158
9 1 -0.000008687 -0.000019866 0.000001547
10 6 0.000145313 0.000115294 0.000004376
11 1 -0.000016861 -0.000013385 -0.000007536
12 1 0.000022582 0.000013025 0.000000321
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191953 RMS 0.000083649
Leave Link 716 at Mon Aug 25 12:21:43 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 8 IXYZ=3 step-down number 1
Finish atom 8 at Mon Aug 25 12:21:43 2025
Leave Link 106 at Mon Aug 25 12:21:43 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9402905267 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:21:43 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:21:44 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:21:44 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000045 -0.000000 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000012 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:21:44 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083139591
DIIS: error= 7.13D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083139591 IErMin= 1 ErrMin= 7.13D-06
ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 3.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=4.12D-06 MaxDP=9.36D-05 OVMax= 5.78D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083173709 Delta-E= -0.000000034118 Rises=F Damp=F
DIIS: error= 3.72D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083173709 IErMin= 2 ErrMin= 3.72D-06
ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-10 BMatP= 3.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.342D-01 0.966D+00
Coeff: 0.342D-01 0.966D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.22D-07 MaxDP=9.80D-06 DE=-3.41D-08 OVMax= 4.73D-05
Cycle 3 Pass 1 IDiag 1:
E= -232.019083169046 Delta-E= 0.000000004663 Rises=F Damp=F
DIIS: error= 9.64D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083173709 IErMin= 2 ErrMin= 3.72D-06
ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-09 BMatP= 8.91D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-02 0.702D+00 0.296D+00
Coeff: 0.191D-02 0.702D+00 0.296D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.47D-07 MaxDP=6.83D-06 DE= 4.66D-09 OVMax= 3.78D-05
Cycle 4 Pass 1 IDiag 1:
E= -232.019083174644 Delta-E= -0.000000005598 Rises=F Damp=F
DIIS: error= 8.78D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083174644 IErMin= 4 ErrMin= 8.78D-07
ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 8.91D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.872D-03 0.288D+00 0.149D+00 0.564D+00
Coeff: -0.872D-03 0.288D+00 0.149D+00 0.564D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.30D-08 MaxDP=9.14D-07 DE=-5.60D-09 OVMax= 4.03D-06
Cycle 5 Pass 1 IDiag 1:
E= -232.019083174685 Delta-E= -0.000000000041 Rises=F Damp=F
DIIS: error= 2.71D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083174685 IErMin= 5 ErrMin= 2.71D-07
ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-12 BMatP= 3.81D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.703D-03 0.140D+00 0.761D-01 0.367D+00 0.418D+00
Coeff: -0.703D-03 0.140D+00 0.761D-01 0.367D+00 0.418D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.12D-09 MaxDP=2.73D-07 DE=-4.09D-11 OVMax= 9.78D-07
SCF Done: E(RPBE-PBE) = -232.019083175 A.U. after 5 cycles
NFock= 5 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308742797165D+02 PE=-9.442041637087D+02 EE= 2.783705102908D+02
Leave Link 502 at Mon Aug 25 12:21:51 2025, MaxMem= 1703936000 cpu: 46.7 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88801 -0.77691 -0.67485 -0.67485 -0.54237
Alpha occ. eigenvalues -- -0.54235 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30084 -0.30080 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05922 0.05924
Alpha virt. eigenvalues -- 0.08584 0.08588 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19265 0.19268 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22756 0.22757 0.23519 0.23523
Alpha virt. eigenvalues -- 0.29137 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38255 0.38259 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41507 0.42037 0.43482 0.44872
Alpha virt. eigenvalues -- 0.44876 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60793 0.60797 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72440 0.72443 0.74353 0.78893
Alpha virt. eigenvalues -- 0.78896 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99734
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19451 1.19457 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39854 1.39856
Alpha virt. eigenvalues -- 1.41723 1.41725 1.42535 1.42537 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62417 1.62424 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82828 1.82839 1.95452 1.95460
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01009 2.01022 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15896 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41483 2.41493 2.47349 2.47354
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56350 2.56360
Alpha virt. eigenvalues -- 2.58603 2.58779 2.58786 2.59090 2.59102
Alpha virt. eigenvalues -- 2.66208 2.66888 2.66899 2.71781 2.72397
Alpha virt. eigenvalues -- 2.72418 2.75949 2.76025 2.76038 2.76909
Alpha virt. eigenvalues -- 2.76921 2.82068 2.92453 3.02192 3.02194
Alpha virt. eigenvalues -- 3.02801 3.02818 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12836 3.12842 3.16041
Alpha virt. eigenvalues -- 3.16511 3.16525 3.22903 3.26418 3.27732
Alpha virt. eigenvalues -- 3.27736 3.31093 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42692 3.50137 3.56277
Alpha virt. eigenvalues -- 3.56280 3.65533 3.65743 3.65754 3.70089
Alpha virt. eigenvalues -- 3.77650 3.89679 3.89697 3.95970 3.96469
Alpha virt. eigenvalues -- 3.96472 4.01039 4.09677 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11967 4.11974 4.17223 4.17233 4.18725
Alpha virt. eigenvalues -- 4.18728 4.51752 4.54961 4.54967 4.55124
Alpha virt. eigenvalues -- 4.71454 4.71462 4.78443 4.78476 5.07364
Alpha virt. eigenvalues -- 5.07373 5.16931 5.18873 5.30127 5.52004
Alpha virt. eigenvalues -- 21.60795 22.24875 22.24885 22.33976 22.33984
Alpha virt. eigenvalues -- 22.74937
Electronic spatial extent (au): <R**2>= 460.9792
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= 0.0000 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9935 YY= -31.9940 ZZ= -39.7448
XY= -0.0022 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5839 YY= 2.5834 ZZ= -5.1673
XY= -0.0022 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0035 YYY= -0.0001 ZZZ= -0.0000 XYY= 0.0050
XXY= 0.0005 XXZ= 0.0000 XZZ= -0.0009 YZZ= -0.0001
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9317 YYYY= -276.9309 ZZZZ= -47.0629 XXXY= 0.0038
XXXZ= -0.0001 YYYX= -0.0122 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3115 XXZZ= -64.1998 YYZZ= -64.1986
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0018
N-N= 2.029402905267D+02 E-N=-9.442041629592D+02 KE= 2.308742797165D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:21:51 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:21:52 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:21:52 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:21:58 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.40989327D-04 6.74391065D-06-6.33529546D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000177521 -0.000099965 -0.000000706
2 6 0.000008423 -0.000192032 0.000000711
3 6 -0.000180778 0.000185649 0.000000591
4 1 -0.000004865 0.000024174 0.000000142
5 1 0.000014852 -0.000022457 0.000000222
6 6 0.000186034 -0.000123390 -0.000001453
7 6 0.000147849 0.000183155 -0.000001596
8 1 -0.000023325 0.000009646 0.000000870
9 1 -0.000111570 -0.000033160 0.000000938
10 6 0.000136896 0.000065156 0.000001712
11 1 -0.000018646 -0.000012472 -0.000001145
12 1 0.000022649 0.000015695 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000192032 RMS 0.000089848
Leave Link 716 at Mon Aug 25 12:21:58 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 9 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:21:58 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9400576958 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:21:58 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:21:58 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:21:58 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000045 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 0.000012 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:21:58 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083172390
DIIS: error= 8.29D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083172390 IErMin= 1 ErrMin= 8.29D-06
ErrMax= 8.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 3.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=4.12D-06 MaxDP=9.36D-05 OVMax= 5.78D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083206515 Delta-E= -0.000000034125 Rises=F Damp=F
DIIS: error= 3.72D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083206515 IErMin= 2 ErrMin= 3.72D-06
ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-10 BMatP= 3.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.341D-01 0.966D+00
Coeff: 0.341D-01 0.966D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.21D-07 MaxDP=9.80D-06 DE=-3.41D-08 OVMax= 5.03D-05
Cycle 3 Pass 1 IDiag 1:
E= -232.019083201876 Delta-E= 0.000000004639 Rises=F Damp=F
DIIS: error= 1.04D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083206515 IErMin= 2 ErrMin= 3.72D-06
ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 8.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-02 0.702D+00 0.296D+00
Coeff: 0.191D-02 0.702D+00 0.296D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.46D-07 MaxDP=6.83D-06 DE= 4.64D-09 OVMax= 3.81D-05
Cycle 4 Pass 1 IDiag 1:
E= -232.019083207445 Delta-E= -0.000000005569 Rises=F Damp=F
DIIS: error= 8.50D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083207445 IErMin= 4 ErrMin= 8.50D-07
ErrMax= 8.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 8.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.869D-03 0.288D+00 0.149D+00 0.563D+00
Coeff: -0.869D-03 0.288D+00 0.149D+00 0.563D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.31D-08 MaxDP=9.19D-07 DE=-5.57D-09 OVMax= 4.05D-06
Cycle 5 Pass 1 IDiag 1:
E= -232.019083207484 Delta-E= -0.000000000039 Rises=F Damp=F
DIIS: error= 2.87D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083207484 IErMin= 5 ErrMin= 2.87D-07
ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-12 BMatP= 3.84D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.703D-03 0.140D+00 0.763D-01 0.367D+00 0.418D+00
Coeff: -0.703D-03 0.140D+00 0.763D-01 0.367D+00 0.418D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.16D-09 MaxDP=2.73D-07 DE=-3.89D-11 OVMax= 9.77D-07
SCF Done: E(RPBE-PBE) = -232.019083207 A.U. after 5 cycles
NFock= 5 Conv=0.82D-08 -V/T= 2.0050
KE= 2.308742121255D+02 PE=-9.442036407545D+02 EE= 2.783702877257D+02
Leave Link 502 at Mon Aug 25 12:22:06 2025, MaxMem= 1703936000 cpu: 46.9 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88870 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67486 -0.67484 -0.54238
Alpha occ. eigenvalues -- -0.54234 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30084 -0.30080 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02454 0.05922 0.05923
Alpha virt. eigenvalues -- 0.08584 0.08588 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19268 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22756 0.22757 0.23519 0.23522
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32492 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38255 0.38259 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41507 0.42037 0.43481 0.44873
Alpha virt. eigenvalues -- 0.44876 0.47010 0.47060 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60792 0.60797 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72439 0.72443 0.74353 0.78893
Alpha virt. eigenvalues -- 0.78896 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99735
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16294 1.16296 1.19451 1.19457 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32201 1.32462 1.39854 1.39856
Alpha virt. eigenvalues -- 1.41723 1.41725 1.42535 1.42537 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59908 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62417 1.62424 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82827 1.82838 1.95451 1.95458
Alpha virt. eigenvalues -- 1.99776 2.00087 2.01009 2.01022 2.07678
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41483 2.41493 2.47348 2.47354
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56349 2.56359
Alpha virt. eigenvalues -- 2.58602 2.58779 2.58785 2.59090 2.59102
Alpha virt. eigenvalues -- 2.66208 2.66888 2.66898 2.71781 2.72397
Alpha virt. eigenvalues -- 2.72418 2.75949 2.76024 2.76037 2.76909
Alpha virt. eigenvalues -- 2.76920 2.82068 2.92452 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02800 3.02818 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10554 3.12836 3.12841 3.16041
Alpha virt. eigenvalues -- 3.16510 3.16527 3.22904 3.26418 3.27732
Alpha virt. eigenvalues -- 3.27735 3.31094 3.35723 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42692 3.50136 3.56278
Alpha virt. eigenvalues -- 3.56280 3.65533 3.65742 3.65753 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89678 3.89696 3.95970 3.96469
Alpha virt. eigenvalues -- 3.96471 4.01038 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11973 4.17222 4.17232 4.18724
Alpha virt. eigenvalues -- 4.18729 4.51752 4.54961 4.54966 4.55123
Alpha virt. eigenvalues -- 4.71453 4.71461 4.78444 4.78475 5.07363
Alpha virt. eigenvalues -- 5.07372 5.16930 5.18873 5.30126 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24871 22.24887 22.33972 22.33985
Alpha virt. eigenvalues -- 22.74935
Electronic spatial extent (au): <R**2>= 460.9802
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= 0.0001 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9933 YY= -31.9943 ZZ= -39.7448
XY= 0.0021 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5842 YY= 2.5832 ZZ= -5.1674
XY= 0.0021 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0040 YYY= 0.0009 ZZZ= -0.0000 XYY= -0.0040
XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0008 YZZ= 0.0000
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9324 YYYY= -276.9351 ZZZZ= -47.0629 XXXY= -0.0050
XXXZ= -0.0001 YYYX= 0.0119 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3103 XXZZ= -64.1999 YYZZ= -64.1990
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0017
N-N= 2.029400576958D+02 E-N=-9.442036426755D+02 KE= 2.308742121255D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:22:06 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:22:06 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:22:06 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:22:13 2025, MaxMem= 1703936000 cpu: 50.2 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.01084084D-04 2.23275844D-05-6.33456793D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000194265 -0.000107898 -0.000000705
2 6 0.000003591 -0.000191846 0.000000711
3 6 -0.000168512 0.000082427 0.000000590
4 1 -0.000004277 0.000024157 0.000000142
5 1 0.000018486 -0.000020685 0.000000222
6 6 0.000170320 -0.000114541 -0.000001453
7 6 -0.000057605 0.000158140 -0.000001596
8 1 -0.000023208 0.000014837 0.000000870
9 1 0.000094233 -0.000006166 0.000000938
10 6 0.000153710 0.000165446 0.000001713
11 1 -0.000015018 -0.000014252 -0.000001145
12 1 0.000022545 0.000010381 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000194265 RMS 0.000084154
Leave Link 716 at Mon Aug 25 12:22:13 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 9 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:22:13 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9448440383 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:22:13 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:22:13 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:22:13 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000045 -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 Mon Aug 25 12:22:13 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082496477
DIIS: error= 2.66D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082496477 IErMin= 1 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.57D-06 MaxDP=9.63D-05 OVMax= 1.73D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082592028 Delta-E= -0.000000095550 Rises=F Damp=F
DIIS: error= 2.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082592028 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 1.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.292D+00 0.708D+00
Coeff: 0.292D+00 0.708D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.41D-06 MaxDP=7.59D-05 DE=-9.56D-08 OVMax= 2.63D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082563250 Delta-E= 0.000000028778 Rises=F Damp=F
DIIS: error= 3.85D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082592028 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 4.59D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.620D-01 0.535D+00 0.403D+00
Coeff: 0.620D-01 0.535D+00 0.403D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=9.86D-07 MaxDP=4.33D-05 DE= 2.88D-08 OVMax= 1.58D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082637783 Delta-E= -0.000000074533 Rises=F Damp=F
DIIS: error= 8.25D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082637783 IErMin= 4 ErrMin= 8.25D-06
ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 4.59D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.201D-01 0.284D+00 0.250D+00 0.446D+00
Coeff: 0.201D-01 0.284D+00 0.250D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.41D-07 MaxDP=7.29D-06 DE=-7.45D-08 OVMax= 3.99D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082640608 Delta-E= -0.000000002826 Rises=F Damp=F
DIIS: error= 2.98D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082640608 IErMin= 5 ErrMin= 2.98D-06
ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 2.92D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.154D-03 0.834D-01 0.917D-01 0.316D+00 0.509D+00
Coeff: 0.154D-03 0.834D-01 0.917D-01 0.316D+00 0.509D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.72D-08 MaxDP=2.52D-06 DE=-2.83D-09 OVMax= 1.25D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082641190 Delta-E= -0.000000000582 Rises=F Damp=F
DIIS: error= 2.78D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082641190 IErMin= 6 ErrMin= 2.78D-07
ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 5.65D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.500D-03 0.225D-01 0.286D-01 0.105D+00 0.194D+00 0.650D+00
Coeff: -0.500D-03 0.225D-01 0.286D-01 0.105D+00 0.194D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.42D-08 MaxDP=2.67D-07 DE=-5.82D-10 OVMax= 1.63D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082641198 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 9.63D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082641198 IErMin= 7 ErrMin= 9.63D-08
ErrMax= 9.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 5.16D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-03 0.886D-02 0.122D-01 0.471D-01 0.884D-01 0.411D+00
Coeff-Com: 0.432D+00
Coeff: -0.302D-03 0.886D-02 0.122D-01 0.471D-01 0.884D-01 0.411D+00
Coeff: 0.432D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.75D-09 MaxDP=1.55D-07 DE=-7.16D-12 OVMax= 4.81D-07
SCF Done: E(RPBE-PBE) = -232.019082641 A.U. after 7 cycles
NFock= 7 Conv=0.38D-08 -V/T= 2.0050
KE= 2.308755952412D+02 PE=-9.442143105605D+02 EE= 2.783747886398D+02
Leave Link 502 at Mon Aug 25 12:22:23 2025, MaxMem= 1703936000 cpu: 60.6 elap: 10.0
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88852 -9.88818 -9.88815
Alpha occ. eigenvalues -- -9.88799 -0.77691 -0.67487 -0.67484 -0.54240
Alpha occ. eigenvalues -- -0.54236 -0.47143 -0.40921 -0.39845 -0.37375
Alpha occ. eigenvalues -- -0.37371 -0.33135 -0.30084 -0.30082 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02458 0.05923 0.05928
Alpha virt. eigenvalues -- 0.08586 0.08589 0.09838 0.10927 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19267 0.19269 0.21432
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23522 0.23522
Alpha virt. eigenvalues -- 0.29141 0.30232 0.30232 0.32493 0.32496
Alpha virt. eigenvalues -- 0.34419 0.37530 0.38257 0.38267 0.40580
Alpha virt. eigenvalues -- 0.40585 0.41509 0.42037 0.43483 0.44875
Alpha virt. eigenvalues -- 0.44882 0.47010 0.47061 0.47063 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60802 0.62367 0.63168 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72449 0.74358 0.78895
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85459 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99734
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12078 1.15399 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19456 1.22662
Alpha virt. eigenvalues -- 1.31409 1.32202 1.32464 1.39851 1.39856
Alpha virt. eigenvalues -- 1.41725 1.41728 1.42531 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59906 1.60035 1.60035 1.60795
Alpha virt. eigenvalues -- 1.62418 1.62429 1.63326 1.63328 1.68970
Alpha virt. eigenvalues -- 1.77249 1.82833 1.82861 1.95455 1.95489
Alpha virt. eigenvalues -- 1.99791 2.00091 2.01016 2.01019 2.07681
Alpha virt. eigenvalues -- 2.07686 2.14670 2.15896 2.15901 2.23909
Alpha virt. eigenvalues -- 2.37508 2.41490 2.41494 2.47354 2.47370
Alpha virt. eigenvalues -- 2.47479 2.48562 2.50359 2.56357 2.56380
Alpha virt. eigenvalues -- 2.58618 2.58789 2.58799 2.59097 2.59100
Alpha virt. eigenvalues -- 2.66212 2.66887 2.66893 2.71788 2.72406
Alpha virt. eigenvalues -- 2.72425 2.75953 2.76036 2.76069 2.76916
Alpha virt. eigenvalues -- 2.76917 2.82073 2.92463 3.02186 3.02193
Alpha virt. eigenvalues -- 3.02805 3.02809 3.04467 3.04492 3.05542
Alpha virt. eigenvalues -- 3.05543 3.10562 3.12838 3.12857 3.16041
Alpha virt. eigenvalues -- 3.16518 3.16529 3.22896 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27750 3.31077 3.35736 3.36449 3.36451
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42690 3.50159 3.56271
Alpha virt. eigenvalues -- 3.56279 3.65542 3.65749 3.65757 3.70088
Alpha virt. eigenvalues -- 3.77673 3.89688 3.89733 3.95980 3.96469
Alpha virt. eigenvalues -- 3.96489 4.01053 4.09677 4.09679 4.10130
Alpha virt. eigenvalues -- 4.11969 4.11975 4.17229 4.17247 4.18728
Alpha virt. eigenvalues -- 4.18731 4.51752 4.54963 4.54967 4.55127
Alpha virt. eigenvalues -- 4.71460 4.71509 4.78456 4.78475 5.07381
Alpha virt. eigenvalues -- 5.07398 5.16953 5.18870 5.30143 5.52025
Alpha virt. eigenvalues -- 21.60822 22.24881 22.24922 22.33981 22.34033
Alpha virt. eigenvalues -- 22.74982
Electronic spatial extent (au): <R**2>= 460.9603
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0005 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9931 ZZ= -39.7438
XY= 0.0000 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5834 YY= 2.5836 ZZ= -5.1670
XY= 0.0000 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0001 YYY= -0.0063 ZZZ= -0.0000 XYY= 0.0004
XXY= -0.0027 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0037
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9366 YYYY= -276.8966 ZZZZ= -47.0616 XXXY= 0.0000
XXXZ= -0.0001 YYYX= 0.0004 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3027 XXZZ= -64.1999 YYZZ= -64.1875
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0003
N-N= 2.029448440383D+02 E-N=-9.442143192042D+02 KE= 2.308755952412D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:22:23 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:22:23 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:22:23 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:22:30 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.19747910D-05-1.82198200D-04-6.34262829D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000179940 -0.000105625 -0.000000705
2 6 0.000005911 -0.000193332 0.000000711
3 6 -0.000178771 0.000154903 0.000000591
4 1 -0.000004559 0.000024350 0.000000142
5 1 0.000017094 -0.000023155 0.000000222
6 6 0.000171746 -0.000120144 -0.000001453
7 6 0.000057715 0.000777320 -0.000001586
8 1 -0.000022829 0.000013573 0.000000870
9 1 -0.000022242 -0.000665644 0.000000927
10 6 0.000150895 0.000138464 0.000001713
11 1 -0.000017245 -0.000014969 -0.000001145
12 1 0.000022225 0.000014259 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000777320 RMS 0.000188362
Leave Link 716 at Mon Aug 25 12:22:30 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 9 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:22:30 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9355126490 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:22:30 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:22:30 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:22:30 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000045 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 Mon Aug 25 12:22:30 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082574124
DIIS: error= 2.65D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082574124 IErMin= 1 ErrMin= 2.65D-05
ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.57D-06 MaxDP=9.63D-05 OVMax= 1.74D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082669569 Delta-E= -0.000000095446 Rises=F Damp=F
DIIS: error= 2.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082669569 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 1.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.292D+00 0.708D+00
Coeff: 0.292D+00 0.708D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.41D-06 MaxDP=7.58D-05 DE=-9.54D-08 OVMax= 2.63D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082640779 Delta-E= 0.000000028790 Rises=F Damp=F
DIIS: error= 3.85D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082669569 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 4.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.617D-01 0.536D+00 0.403D+00
Coeff: 0.617D-01 0.536D+00 0.403D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=9.85D-07 MaxDP=4.33D-05 DE= 2.88D-08 OVMax= 1.53D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082715147 Delta-E= -0.000000074368 Rises=F Damp=F
DIIS: error= 8.24D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082715147 IErMin= 4 ErrMin= 8.24D-06
ErrMax= 8.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 4.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.200D-01 0.284D+00 0.250D+00 0.446D+00
Coeff: 0.200D-01 0.284D+00 0.250D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.40D-07 MaxDP=7.28D-06 DE=-7.44D-08 OVMax= 3.91D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082717964 Delta-E= -0.000000002817 Rises=F Damp=F
DIIS: error= 2.98D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082717964 IErMin= 5 ErrMin= 2.98D-06
ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 2.91D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.139D-03 0.835D-01 0.917D-01 0.316D+00 0.509D+00
Coeff: 0.139D-03 0.835D-01 0.917D-01 0.316D+00 0.509D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.70D-08 MaxDP=2.52D-06 DE=-2.82D-09 OVMax= 1.15D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082718552 Delta-E= -0.000000000589 Rises=F Damp=F
DIIS: error= 2.78D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082718552 IErMin= 6 ErrMin= 2.78D-07
ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 5.62D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.503D-03 0.226D-01 0.286D-01 0.105D+00 0.194D+00 0.650D+00
Coeff: -0.503D-03 0.226D-01 0.286D-01 0.105D+00 0.194D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.42D-08 MaxDP=2.67D-07 DE=-5.89D-10 OVMax= 1.48D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082718556 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 9.64D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082718556 IErMin= 7 ErrMin= 9.64D-08
ErrMax= 9.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 5.15D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.303D-03 0.889D-02 0.122D-01 0.471D-01 0.885D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.303D-03 0.889D-02 0.122D-01 0.471D-01 0.885D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.75D-09 MaxDP=1.55D-07 DE=-3.64D-12 OVMax= 4.76D-07
SCF Done: E(RPBE-PBE) = -232.019082719 A.U. after 7 cycles
NFock= 7 Conv=0.38D-08 -V/T= 2.0050
KE= 2.308729014635D+02 PE=-9.441935135172D+02 EE= 2.783660166862D+02
Leave Link 502 at Mon Aug 25 12:22:40 2025, MaxMem= 1703936000 cpu: 60.6 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88860 -9.88857 -9.88823 -9.88820
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67486 -0.67483 -0.54237
Alpha occ. eigenvalues -- -0.54232 -0.47138 -0.40913 -0.39846 -0.37372
Alpha occ. eigenvalues -- -0.37367 -0.33136 -0.30083 -0.30079 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02450 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08583 0.08586 0.09838 0.10921 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19265 0.19266 0.21430
Alpha virt. eigenvalues -- 0.21431 0.22756 0.22757 0.23518 0.23521
Alpha virt. eigenvalues -- 0.29132 0.30231 0.30231 0.32491 0.32493
Alpha virt. eigenvalues -- 0.34407 0.37528 0.38247 0.38257 0.40573
Alpha virt. eigenvalues -- 0.40579 0.41506 0.42036 0.43480 0.44868
Alpha virt. eigenvalues -- 0.44874 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60788 0.60795 0.62367 0.63164 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72433 0.72441 0.74348 0.78894
Alpha virt. eigenvalues -- 0.78894 0.80646 0.84643 0.85448 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99733
Alpha virt. eigenvalues -- 1.10973 1.12077 1.12078 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19452 1.19456 1.22668
Alpha virt. eigenvalues -- 1.31404 1.32199 1.32459 1.39854 1.39859
Alpha virt. eigenvalues -- 1.41720 1.41724 1.42531 1.42542 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59909 1.60033 1.60034 1.60777
Alpha virt. eigenvalues -- 1.62411 1.62423 1.63322 1.63329 1.68961
Alpha virt. eigenvalues -- 1.77243 1.82805 1.82832 1.95423 1.95454
Alpha virt. eigenvalues -- 1.99762 2.00083 2.01013 2.01015 2.07677
Alpha virt. eigenvalues -- 2.07677 2.14666 2.15889 2.15892 2.23908
Alpha virt. eigenvalues -- 2.37465 2.41481 2.41487 2.47333 2.47347
Alpha virt. eigenvalues -- 2.47462 2.48566 2.50363 2.56329 2.56351
Alpha virt. eigenvalues -- 2.58586 2.58769 2.58773 2.59091 2.59096
Alpha virt. eigenvalues -- 2.66204 2.66892 2.66901 2.71774 2.72389
Alpha virt. eigenvalues -- 2.72411 2.75942 2.75997 2.76026 2.76911
Alpha virt. eigenvalues -- 2.76915 2.82063 2.92443 3.02193 3.02202
Alpha virt. eigenvalues -- 3.02809 3.02813 3.04443 3.04467 3.05543
Alpha virt. eigenvalues -- 3.05546 3.10547 3.12822 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16509 3.16517 3.22911 3.26418 3.27718
Alpha virt. eigenvalues -- 3.27733 3.31110 3.35711 3.36446 3.36448
Alpha virt. eigenvalues -- 3.40983 3.42690 3.42691 3.50115 3.56280
Alpha virt. eigenvalues -- 3.56285 3.65524 3.65737 3.65749 3.70090
Alpha virt. eigenvalues -- 3.77625 3.89641 3.89688 3.95960 3.96452
Alpha virt. eigenvalues -- 3.96472 4.01025 4.09676 4.09679 4.10117
Alpha virt. eigenvalues -- 4.11967 4.11972 4.17211 4.17222 4.18722
Alpha virt. eigenvalues -- 4.18725 4.51752 4.54961 4.54963 4.55120
Alpha virt. eigenvalues -- 4.71406 4.71455 4.78449 4.78457 5.07340
Alpha virt. eigenvalues -- 5.07354 5.16909 5.18877 5.30110 5.51981
Alpha virt. eigenvalues -- 21.60766 22.24835 22.24880 22.33929 22.33973
Alpha virt. eigenvalues -- 22.74891
Electronic spatial extent (au): <R**2>= 460.9990
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0005 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9952 ZZ= -39.7458
XY= -0.0001 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5847 YY= 2.5829 ZZ= -5.1677
XY= -0.0001 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0004 YYY= 0.0070 ZZZ= -0.0000 XYY= 0.0006
XXY= 0.0031 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0036
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9274 YYYY= -276.9693 ZZZZ= -47.0642 XXXY= -0.0012
XXXZ= -0.0001 YYYX= -0.0008 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3191 XXZZ= -64.1998 YYZZ= -64.2101
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0002
N-N= 2.029355126490D+02 E-N=-9.441935048419D+02 KE= 2.308729014635D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:22:40 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:22:40 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:22:40 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:22:47 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.79342390D-05 2.11596793D-04-6.33340397D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000191852 -0.000102241 -0.000000706
2 6 0.000006101 -0.000190546 0.000000711
3 6 -0.000170543 0.000113093 0.000000590
4 1 -0.000004583 0.000023981 0.000000142
5 1 0.000016242 -0.000019991 0.000000223
6 6 0.000184611 -0.000117786 -0.000001453
7 6 0.000032676 -0.000431779 -0.000001606
8 1 -0.000023703 0.000010908 0.000000870
9 1 0.000004766 0.000622237 0.000000949
10 6 0.000139733 0.000092072 0.000001712
11 1 -0.000016418 -0.000011762 -0.000001145
12 1 0.000022970 0.000011815 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000622237 RMS 0.000147118
Leave Link 716 at Mon Aug 25 12:22:47 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 9 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:22:47 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401737746 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:22:47 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:22:47 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:22:47 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 0.000045
Rot= 1.000000 0.000023 -0.000001 -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 Mon Aug 25 12:22:47 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083194581
DIIS: error= 1.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083194581 IErMin= 1 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 1.14D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083249019 Delta-E= -0.000000054438 Rises=F Damp=F
DIIS: error= 1.31D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083249019 IErMin= 2 ErrMin= 1.31D-06
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.24D-06 DE=-5.44D-08 OVMax= 5.99D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083249118 Delta-E= -0.000000000099 Rises=F Damp=F
DIIS: error= 1.15D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083249118 IErMin= 3 ErrMin= 1.15D-06
ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.685D-03 0.408D+00 0.593D+00
Coeff: -0.685D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.32D-08 MaxDP=2.85D-06 DE=-9.94D-11 OVMax= 2.77D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083249209 Delta-E= -0.000000000091 Rises=F Damp=F
DIIS: error= 2.59D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083249209 IErMin= 4 ErrMin= 2.59D-07
ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 8.59D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.566D-03 0.127D+00 0.250D+00 0.623D+00
Coeff: -0.566D-03 0.127D+00 0.250D+00 0.623D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=3.00D-07 DE=-9.12D-11 OVMax= 5.33D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083249214 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.39D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083249214 IErMin= 5 ErrMin= 3.39D-08
ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 3.62D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.163D-03 0.347D-01 0.764D-01 0.237D+00 0.652D+00
Coeff: -0.163D-03 0.347D-01 0.764D-01 0.237D+00 0.652D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.37D-09 MaxDP=6.57D-08 DE=-4.77D-12 OVMax= 3.40D-07
SCF Done: E(RPBE-PBE) = -232.019083249 A.U. after 5 cycles
NFock= 5 Conv=0.24D-08 -V/T= 2.0050
KE= 2.308742457591D+02 PE=-9.442039031188D+02 EE= 2.783704003358D+02
Leave Link 502 at Mon Aug 25 12:22:55 2025, MaxMem= 1703936000 cpu: 47.4 elap: 8.2
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65748 3.65749 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0001 YZ= -0.0020
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0001 YZ= -0.0020
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= -0.0019 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0008 XZZ= -0.0001 YZZ= -0.0001
YYZ= 0.0050 XYZ= 0.0003
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9320 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0001 YYYX= -0.0002 YYYZ= -0.0110 ZZZX= 0.0001
ZZZY= 0.0047 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= 0.0019 YYXZ= -0.0004 ZZXY= 0.0000
N-N= 2.029401737746D+02 E-N=-9.442039016323D+02 KE= 2.308742457591D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:22:56 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:22:56 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:22:56 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:23:02 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.17834189D-05 1.40821879D-05 2.41678955D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185892 -0.000103968 -0.000013772
2 6 0.000006048 -0.000191936 0.000001402
3 6 -0.000174669 0.000134030 -0.000002078
4 1 -0.000004577 0.000024170 0.000002860
5 1 0.000016646 -0.000021559 0.000006615
6 6 0.000178178 -0.000118939 -0.000014521
7 6 0.000045186 0.000170630 0.000058160
8 1 -0.000023291 0.000012253 0.000000262
9 1 -0.000008684 -0.000019592 -0.000042331
10 6 0.000145336 0.000115252 -0.000000951
11 1 -0.000016862 -0.000013374 0.000005250
12 1 0.000022580 0.000013034 -0.000000895
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191936 RMS 0.000083579
Leave Link 716 at Mon Aug 25 12:23:02 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 9 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:23:02 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401736259 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:23:02 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:23:03 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:23:03 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000000 -0.000045
Rot= 1.000000 -0.000023 0.000001 -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 Mon Aug 25 12:23:03 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083191037
DIIS: error= 1.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083191037 IErMin= 1 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 1.14D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083245472 Delta-E= -0.000000054434 Rises=F Damp=F
DIIS: error= 1.31D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083245472 IErMin= 2 ErrMin= 1.31D-06
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.24D-06 DE=-5.44D-08 OVMax= 5.99D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083245571 Delta-E= -0.000000000100 Rises=F Damp=F
DIIS: error= 1.16D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083245571 IErMin= 3 ErrMin= 1.16D-06
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.684D-03 0.408D+00 0.593D+00
Coeff: -0.684D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.33D-08 MaxDP=2.86D-06 DE=-9.96D-11 OVMax= 2.77D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083245661 Delta-E= -0.000000000090 Rises=F Damp=F
DIIS: error= 2.59D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083245661 IErMin= 4 ErrMin= 2.59D-07
ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 8.62D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Coeff: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=3.00D-07 DE=-8.99D-11 OVMax= 5.43D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083245667 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.61D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083245667 IErMin= 5 ErrMin= 3.61D-08
ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 3.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.169D-03 0.359D-01 0.787D-01 0.242D+00 0.643D+00
Coeff: -0.169D-03 0.359D-01 0.787D-01 0.242D+00 0.643D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.42D-09 MaxDP=6.90D-08 DE=-5.46D-12 OVMax= 3.56D-07
SCF Done: E(RPBE-PBE) = -232.019083246 A.U. after 5 cycles
NFock= 5 Conv=0.24D-08 -V/T= 2.0050
KE= 2.308742457261D+02 PE=-9.442039027530D+02 EE= 2.783704001553D+02
Leave Link 502 at Mon Aug 25 12:23:11 2025, MaxMem= 1703936000 cpu: 47.1 elap: 8.0
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95455 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65748 3.65749 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0000 YZ= 0.0020
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0000 YZ= 0.0020
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= 0.0018 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0009 XZZ= -0.0001 YZZ= -0.0001
YYZ= -0.0053 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9320 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0002 YYYX= -0.0002 YYYZ= 0.0113 ZZZX= -0.0001
ZZZY= -0.0047 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= -0.0022 YYXZ= 0.0004 ZZXY= 0.0000
N-N= 2.029401736259D+02 E-N=-9.442039013339D+02 KE= 2.308742457261D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:23:11 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:23:11 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:23:11 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:23:17 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.18449915D-05 1.41211716D-05-2.54370825D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185891 -0.000103968 0.000012361
2 6 0.000006050 -0.000191936 0.000000020
3 6 -0.000174669 0.000134031 0.000003259
4 1 -0.000004577 0.000024171 -0.000002576
5 1 0.000016646 -0.000021559 -0.000006170
6 6 0.000178177 -0.000118938 0.000011615
7 6 0.000045189 0.000170606 -0.000061353
8 1 -0.000023292 0.000012253 0.000001479
9 1 -0.000008684 -0.000019570 0.000044207
10 6 0.000145334 0.000115252 0.000004376
11 1 -0.000016863 -0.000013374 -0.000007540
12 1 0.000022579 0.000013033 0.000000321
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191936 RMS 0.000083656
Leave Link 716 at Mon Aug 25 12:23:17 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 9 IXYZ=3 step-down number 1
Finish atom 9 at Mon Aug 25 12:23:17 2025
Leave Link 106 at Mon Aug 25 12:23:17 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9541342720 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:23:18 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:23:18 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:23:18 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000270 -0.000000 0.000000
Rot= 1.000000 0.000000 -0.000000 -0.000019 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:23:18 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081825645
DIIS: error= 3.14D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081825645 IErMin= 1 ErrMin= 3.14D-05
ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 5.66D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=6.38D-06 MaxDP=1.30D-04 OVMax= 3.10D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082262878 Delta-E= -0.000000437232 Rises=F Damp=F
DIIS: error= 2.47D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082262878 IErMin= 2 ErrMin= 2.47D-05
ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 5.66D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.178D+00 0.822D+00
Coeff: 0.178D+00 0.822D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.88D-06 MaxDP=9.74D-05 DE=-4.37D-07 OVMax= 3.08D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082177897 Delta-E= 0.000000084981 Rises=F Damp=F
DIIS: error= 4.02D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082262878 IErMin= 2 ErrMin= 2.47D-05
ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 7.78D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.326D-01 0.574D+00 0.393D+00
Coeff: 0.326D-01 0.574D+00 0.393D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-06 MaxDP=6.89D-05 DE= 8.50D-08 OVMax= 2.50D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082328232 Delta-E= -0.000000150335 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082328232 IErMin= 4 ErrMin= 1.06D-05
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 7.78D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.715D-02 0.279D+00 0.247D+00 0.467D+00
Coeff: 0.715D-02 0.279D+00 0.247D+00 0.467D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.49D-07 MaxDP=1.19D-05 DE=-1.50D-07 OVMax= 6.53D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082336121 Delta-E= -0.000000007889 Rises=F Damp=F
DIIS: error= 4.10D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082336121 IErMin= 5 ErrMin= 4.10D-06
ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 7.73D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.345D-03 0.117D+00 0.123D+00 0.340D+00 0.420D+00
Coeff: 0.345D-03 0.117D+00 0.123D+00 0.340D+00 0.420D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=3.99D-06 DE=-7.89D-09 OVMax= 2.12D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082337909 Delta-E= -0.000000001788 Rises=F Damp=F
DIIS: error= 4.19D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082337909 IErMin= 6 ErrMin= 4.19D-07
ErrMax= 4.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 1.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.562D-04 0.399D-01 0.453D-01 0.142D+00 0.199D+00 0.574D+00
Coeff: -0.562D-04 0.399D-01 0.453D-01 0.142D+00 0.199D+00 0.574D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.46D-08 MaxDP=5.40D-07 DE=-1.79D-09 OVMax= 2.18D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082337929 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 1.87D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082337929 IErMin= 7 ErrMin= 1.87D-07
ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.47D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.932D-04 0.131D-01 0.159D-01 0.530D-01 0.786D-01 0.340D+00
Coeff-Com: 0.500D+00
Coeff: -0.932D-04 0.131D-01 0.159D-01 0.530D-01 0.786D-01 0.340D+00
Coeff: 0.500D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.09D-09 MaxDP=1.79D-07 DE=-2.01D-11 OVMax= 8.27D-07
SCF Done: E(RPBE-PBE) = -232.019082338 A.U. after 7 cycles
NFock= 7 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308752035249D+02 PE=-9.442326702868D+02 EE= 2.783842501520D+02
Leave Link 502 at Mon Aug 25 12:23:28 2025, MaxMem= 1703936000 cpu: 60.4 elap: 9.8
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88853 -9.88818 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77698 -0.67492 -0.67483 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47141 -0.40910 -0.39850 -0.37376
Alpha occ. eigenvalues -- -0.37365 -0.33140 -0.30091 -0.30069 -0.23121
Alpha occ. eigenvalues -- -0.23113
Alpha virt. eigenvalues -- -0.04278 -0.04266 0.02449 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08585 0.08588 0.09845 0.10923 0.13258
Alpha virt. eigenvalues -- 0.18622 0.19075 0.19265 0.19271 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22757 0.23516 0.23534
Alpha virt. eigenvalues -- 0.29135 0.30230 0.30234 0.32493 0.32502
Alpha virt. eigenvalues -- 0.34414 0.37531 0.38247 0.38256 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41505 0.42036 0.43487 0.44870
Alpha virt. eigenvalues -- 0.44882 0.47014 0.47057 0.47076 0.60305
Alpha virt. eigenvalues -- 0.60795 0.60798 0.62382 0.63181 0.69726
Alpha virt. eigenvalues -- 0.69740 0.72440 0.72442 0.74357 0.78900
Alpha virt. eigenvalues -- 0.78904 0.80646 0.84642 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95157 0.97052 0.97055 0.99734 0.99739
Alpha virt. eigenvalues -- 1.10978 1.12081 1.12086 1.15394 1.15408
Alpha virt. eigenvalues -- 1.16300 1.16310 1.19458 1.19467 1.22673
Alpha virt. eigenvalues -- 1.31414 1.32210 1.32459 1.39857 1.39871
Alpha virt. eigenvalues -- 1.41722 1.41725 1.42538 1.42545 1.53882
Alpha virt. eigenvalues -- 1.55716 1.59902 1.60037 1.60040 1.60780
Alpha virt. eigenvalues -- 1.62424 1.62431 1.63315 1.63358 1.68969
Alpha virt. eigenvalues -- 1.77250 1.82818 1.82832 1.95443 1.95453
Alpha virt. eigenvalues -- 1.99778 2.00090 2.01007 2.01017 2.07673
Alpha virt. eigenvalues -- 2.07714 2.14669 2.15887 2.15904 2.23913
Alpha virt. eigenvalues -- 2.37486 2.41476 2.41478 2.47352 2.47359
Alpha virt. eigenvalues -- 2.47461 2.48574 2.50369 2.56356 2.56368
Alpha virt. eigenvalues -- 2.58600 2.58780 2.58795 2.59092 2.59101
Alpha virt. eigenvalues -- 2.66218 2.66894 2.66911 2.71779 2.72404
Alpha virt. eigenvalues -- 2.72418 2.75953 2.76015 2.76036 2.76898
Alpha virt. eigenvalues -- 2.76917 2.82072 2.92439 3.02177 3.02201
Alpha virt. eigenvalues -- 3.02796 3.02822 3.04459 3.04465 3.05551
Alpha virt. eigenvalues -- 3.05569 3.10549 3.12840 3.12857 3.16041
Alpha virt. eigenvalues -- 3.16510 3.16548 3.22912 3.26424 3.27737
Alpha virt. eigenvalues -- 3.27747 3.31118 3.35762 3.36434 3.36466
Alpha virt. eigenvalues -- 3.41003 3.42714 3.42715 3.50144 3.56271
Alpha virt. eigenvalues -- 3.56294 3.65560 3.65742 3.65795 3.70105
Alpha virt. eigenvalues -- 3.77622 3.89667 3.89697 3.95993 3.96479
Alpha virt. eigenvalues -- 3.96508 4.01050 4.09682 4.09735 4.10135
Alpha virt. eigenvalues -- 4.11959 4.12044 4.17232 4.17279 4.18737
Alpha virt. eigenvalues -- 4.18780 4.51794 4.54949 4.54986 4.55154
Alpha virt. eigenvalues -- 4.71458 4.71476 4.78444 4.78493 5.07402
Alpha virt. eigenvalues -- 5.07406 5.16933 5.18903 5.30146 5.51976
Alpha virt. eigenvalues -- 21.60752 22.24870 22.24964 22.33974 22.34068
Alpha virt. eigenvalues -- 22.74974
Electronic spatial extent (au): <R**2>= 460.9281
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0003 Y= 0.0003 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9966 YY= -31.9935 ZZ= -39.7435
XY= -0.0040 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5812 YY= 2.5844 ZZ= -5.1656
XY= -0.0040 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0097 YYY= -0.0026 ZZZ= -0.0000 XYY= -0.0018
XXY= 0.0104 XXZ= 0.0000 XZZ= -0.0053 YZZ= -0.0013
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.8924 YYYY= -276.9260 ZZZZ= -47.0585 XXXY= -0.0174
XXXZ= -0.0001 YYYX= -0.0073 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3059 XXZZ= -64.1896 YYZZ= -64.1962
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0015
N-N= 2.029541342720D+02 E-N=-9.442326974306D+02 KE= 2.308752035249D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:23:28 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:23:28 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:23:28 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:23:34 2025, MaxMem= 1703936000 cpu: 50.2 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.36738360D-04 1.37623296D-04-6.35086923D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000161059 -0.000149925 -0.000000706
2 6 -0.000041667 -0.000136390 0.000000711
3 6 -0.000070746 0.000165940 0.000000590
4 1 0.000003804 0.000030091 0.000000142
5 1 0.000022469 -0.000015964 0.000000223
6 6 0.000399178 -0.000056680 -0.000001453
7 6 0.000551963 -0.000056885 -0.000001599
8 1 -0.000029649 -0.000039150 0.000000870
9 1 -0.000017079 -0.000014300 0.000000939
10 6 -0.001151203 0.000065086 0.000001726
11 1 0.000471939 0.000196752 -0.000001156
12 1 0.000022051 0.000011426 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001151203 RMS 0.000245397
Leave Link 716 at Mon Aug 25 12:23:34 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 10 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:23:34 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9262245717 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:23:35 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:23:35 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:23:35 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000270 0.000000 -0.000000
Rot= 1.000000 0.000000 0.000000 0.000019 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:23:35 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081276874
DIIS: error= 3.12D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081276874 IErMin= 1 ErrMin= 3.12D-05
ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 5.66D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=6.37D-06 MaxDP=1.29D-04 OVMax= 3.09D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081713718 Delta-E= -0.000000436845 Rises=F Damp=F
DIIS: error= 2.48D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081713718 IErMin= 2 ErrMin= 2.48D-05
ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 5.66D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.178D+00 0.822D+00
Coeff: 0.178D+00 0.822D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.88D-06 MaxDP=9.75D-05 DE=-4.37D-07 OVMax= 3.08D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081628632 Delta-E= 0.000000085086 Rises=F Damp=F
DIIS: error= 4.08D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081713718 IErMin= 2 ErrMin= 2.48D-05
ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 7.77D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.326D-01 0.574D+00 0.393D+00
Coeff: 0.326D-01 0.574D+00 0.393D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.39D-06 MaxDP=6.90D-05 DE= 8.51D-08 OVMax= 2.51D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081779131 Delta-E= -0.000000150499 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081779131 IErMin= 4 ErrMin= 1.06D-05
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 7.77D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.714D-02 0.279D+00 0.246D+00 0.468D+00
Coeff: 0.714D-02 0.279D+00 0.246D+00 0.468D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.48D-07 MaxDP=1.19D-05 DE=-1.50D-07 OVMax= 6.50D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081786945 Delta-E= -0.000000007814 Rises=F Damp=F
DIIS: error= 4.19D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081786945 IErMin= 5 ErrMin= 4.19D-06
ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 7.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.347D-03 0.117D+00 0.123D+00 0.341D+00 0.419D+00
Coeff: 0.347D-03 0.117D+00 0.123D+00 0.341D+00 0.419D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.31D-07 MaxDP=4.00D-06 DE=-7.81D-09 OVMax= 2.14D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081788739 Delta-E= -0.000000001794 Rises=F Damp=F
DIIS: error= 4.20D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081788739 IErMin= 6 ErrMin= 4.20D-07
ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 1.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.561D-04 0.400D-01 0.453D-01 0.142D+00 0.199D+00 0.574D+00
Coeff: -0.561D-04 0.400D-01 0.453D-01 0.142D+00 0.199D+00 0.574D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.46D-08 MaxDP=5.50D-07 DE=-1.79D-09 OVMax= 2.18D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081788763 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 1.87D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081788763 IErMin= 7 ErrMin= 1.87D-07
ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.49D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.933D-04 0.131D-01 0.158D-01 0.531D-01 0.784D-01 0.339D+00
Coeff-Com: 0.500D+00
Coeff: -0.933D-04 0.131D-01 0.158D-01 0.531D-01 0.784D-01 0.339D+00
Coeff: 0.500D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.11D-09 MaxDP=1.83D-07 DE=-2.39D-11 OVMax= 8.29D-07
SCF Done: E(RPBE-PBE) = -232.019081789 A.U. after 7 cycles
NFock= 7 Conv=0.81D-08 -V/T= 2.0050
KE= 2.308732960672D+02 PE=-9.441751571818D+02 EE= 2.783565547541D+02
Leave Link 502 at Mon Aug 25 12:23:45 2025, MaxMem= 1703936000 cpu: 60.6 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88857 -9.88822 -9.88820
Alpha occ. eigenvalues -- -9.88804 -0.77684 -0.67487 -0.67479 -0.54242
Alpha occ. eigenvalues -- -0.54231 -0.47139 -0.40924 -0.39842 -0.37378
Alpha occ. eigenvalues -- -0.37366 -0.33131 -0.30095 -0.30073 -0.23117
Alpha occ. eigenvalues -- -0.23110
Alpha virt. eigenvalues -- -0.04284 -0.04272 0.02458 0.05923 0.05927
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09831 0.10925 0.13260
Alpha virt. eigenvalues -- 0.18625 0.19076 0.19262 0.19268 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22759 0.23508 0.23525
Alpha virt. eigenvalues -- 0.29138 0.30230 0.30232 0.32485 0.32493
Alpha virt. eigenvalues -- 0.34412 0.37527 0.38258 0.38267 0.40577
Alpha virt. eigenvalues -- 0.40582 0.41510 0.42037 0.43476 0.44867
Alpha virt. eigenvalues -- 0.44879 0.47006 0.47047 0.47064 0.60297
Alpha virt. eigenvalues -- 0.60791 0.60794 0.62352 0.63151 0.69716
Alpha virt. eigenvalues -- 0.69731 0.72441 0.72443 0.74350 0.78885
Alpha virt. eigenvalues -- 0.78889 0.80646 0.84644 0.85456 0.95146
Alpha virt. eigenvalues -- 0.95152 0.97059 0.97060 0.99728 0.99732
Alpha virt. eigenvalues -- 1.10972 1.12068 1.12074 1.15390 1.15402
Alpha virt. eigenvalues -- 1.16281 1.16291 1.19441 1.19449 1.22656
Alpha virt. eigenvalues -- 1.31399 1.32192 1.32464 1.39839 1.39853
Alpha virt. eigenvalues -- 1.41723 1.41726 1.42528 1.42535 1.53860
Alpha virt. eigenvalues -- 1.55701 1.59913 1.60028 1.60031 1.60793
Alpha virt. eigenvalues -- 1.62410 1.62417 1.63295 1.63339 1.68963
Alpha virt. eigenvalues -- 1.77242 1.82834 1.82847 1.95458 1.95467
Alpha virt. eigenvalues -- 1.99775 2.00084 2.01015 2.01023 2.07645
Alpha virt. eigenvalues -- 2.07689 2.14667 2.15886 2.15902 2.23904
Alpha virt. eigenvalues -- 2.37488 2.41498 2.41500 2.47343 2.47348
Alpha virt. eigenvalues -- 2.47480 2.48554 2.50352 2.56341 2.56352
Alpha virt. eigenvalues -- 2.58606 2.58769 2.58783 2.59090 2.59101
Alpha virt. eigenvalues -- 2.66198 2.66875 2.66892 2.71783 2.72397
Alpha virt. eigenvalues -- 2.72412 2.75946 2.76026 2.76048 2.76913
Alpha virt. eigenvalues -- 2.76931 2.82064 2.92465 3.02186 3.02210
Alpha virt. eigenvalues -- 3.02796 3.02822 3.04470 3.04476 3.05518
Alpha virt. eigenvalues -- 3.05535 3.10561 3.12822 3.12837 3.16040
Alpha virt. eigenvalues -- 3.16491 3.16525 3.22895 3.26411 3.27719
Alpha virt. eigenvalues -- 3.27732 3.31069 3.35686 3.36431 3.36465
Alpha virt. eigenvalues -- 3.40965 3.42665 3.42666 3.50129 3.56262
Alpha virt. eigenvalues -- 3.56287 3.65506 3.65699 3.65755 3.70074
Alpha virt. eigenvalues -- 3.77676 3.89679 3.89708 3.95947 3.96434
Alpha virt. eigenvalues -- 3.96461 4.01027 4.09621 4.09671 4.10112
Alpha virt. eigenvalues -- 4.11902 4.11981 4.17170 4.17222 4.18678
Alpha virt. eigenvalues -- 4.18718 4.51710 4.54940 4.54979 4.55093
Alpha virt. eigenvalues -- 4.71439 4.71457 4.78427 4.78475 5.07331
Alpha virt. eigenvalues -- 5.07333 5.16928 5.18843 5.30108 5.52030
Alpha virt. eigenvalues -- 21.60837 22.24797 22.24885 22.33897 22.33979
Alpha virt. eigenvalues -- 22.74899
Electronic spatial extent (au): <R**2>= 461.0313
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= -0.0003 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9901 YY= -31.9948 ZZ= -39.7461
XY= 0.0038 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5869 YY= 2.5822 ZZ= -5.1691
XY= 0.0038 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0103 YYY= 0.0033 ZZZ= -0.0000 XYY= 0.0028
XXY= -0.0100 XXZ= 0.0000 XZZ= 0.0052 YZZ= 0.0012
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9718 YYYY= -276.9398 ZZZZ= -47.0673 XXXY= 0.0161
XXXZ= -0.0001 YYYX= 0.0069 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3159 XXZZ= -64.2101 YYZZ= -64.2014
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0015
N-N= 2.029262245717D+02 E-N=-9.441751300887D+02 KE= 2.308732960672D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:23:45 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:23:45 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:23:45 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:23:51 2025, MaxMem= 1703936000 cpu: 50.2 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-9.47810180D-05-1.08255089D-04-6.32496203D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000210673 -0.000057974 -0.000000705
2 6 0.000053623 -0.000247456 0.000000711
3 6 -0.000278364 0.000102133 0.000000591
4 1 -0.000012944 0.000018248 0.000000142
5 1 0.000010882 -0.000027184 0.000000222
6 6 -0.000042910 -0.000181635 -0.000001453
7 6 -0.000459355 0.000396795 -0.000001594
8 1 -0.000016881 0.000063668 0.000000870
9 1 -0.000000271 -0.000025402 0.000000937
10 6 0.001441779 0.000169380 0.000001700
11 1 -0.000508027 -0.000225219 -0.000001133
12 1 0.000023141 0.000014646 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001441779 RMS 0.000289942
Leave Link 716 at Mon Aug 25 12:23:51 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 10 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:23:52 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9477796961 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:23:52 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:23:52 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:23:52 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000270 0.000000
Rot= 1.000000 0.000000 -0.000000 0.000034 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:23:52 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081754404
DIIS: error= 3.74D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081754404 IErMin= 1 ErrMin= 3.74D-05
ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 6.10D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=7.91D-06 MaxDP=1.54D-04 OVMax= 4.33D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082224710 Delta-E= -0.000000470306 Rises=F Damp=F
DIIS: error= 2.66D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082224710 IErMin= 2 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 6.10D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.228D+00 0.772D+00
Coeff: 0.228D+00 0.772D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.37D-06 MaxDP=1.07D-04 DE=-4.70D-07 OVMax= 3.71D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082097752 Delta-E= 0.000000126958 Rises=F Damp=F
DIIS: error= 5.67D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082224710 IErMin= 2 ErrMin= 2.66D-05
ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.389D-01 0.564D+00 0.397D+00
Coeff: 0.389D-01 0.564D+00 0.397D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.79D-06 MaxDP=7.24D-05 DE= 1.27D-07 OVMax= 2.86D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082328761 Delta-E= -0.000000231008 Rises=F Damp=F
DIIS: error= 1.63D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082328761 IErMin= 4 ErrMin= 1.63D-05
ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.825D-02 0.278D+00 0.254D+00 0.461D+00
Coeff: 0.825D-02 0.278D+00 0.254D+00 0.461D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.29D-07 MaxDP=1.47D-05 DE=-2.31D-07 OVMax= 7.62D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082341828 Delta-E= -0.000000013068 Rises=F Damp=F
DIIS: error= 4.36D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082341828 IErMin= 5 ErrMin= 4.36D-06
ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.826D-03 0.116D+00 0.125D+00 0.322D+00 0.436D+00
Coeff: 0.826D-03 0.116D+00 0.125D+00 0.322D+00 0.436D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.36D-07 MaxDP=5.36D-06 DE=-1.31D-08 OVMax= 1.85D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082343902 Delta-E= -0.000000002074 Rises=F Damp=F
DIIS: error= 3.25D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082343902 IErMin= 6 ErrMin= 3.25D-07
ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 2.01D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.568D-04 0.278D-01 0.336D-01 0.988D-01 0.159D+00 0.681D+00
Coeff: -0.568D-04 0.278D-01 0.336D-01 0.988D-01 0.159D+00 0.681D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.42D-08 MaxDP=5.15D-07 DE=-2.07D-09 OVMax= 1.49D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082343917 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.59D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082343917 IErMin= 7 ErrMin= 1.59D-07
ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.43D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.766D-04 0.122D-01 0.153D-01 0.464D-01 0.780D-01 0.401D+00
Coeff-Com: 0.447D+00
Coeff: -0.766D-04 0.122D-01 0.153D-01 0.464D-01 0.780D-01 0.401D+00
Coeff: 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.97D-09 MaxDP=1.50D-07 DE=-1.48D-11 OVMax= 5.64D-07
SCF Done: E(RPBE-PBE) = -232.019082344 A.U. after 7 cycles
NFock= 7 Conv=0.60D-08 -V/T= 2.0050
KE= 2.308747702406D+02 PE=-9.442195705194D+02 EE= 2.783779382388D+02
Leave Link 502 at Mon Aug 25 12:24:02 2025, MaxMem= 1703936000 cpu: 60.6 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88857 -9.88853 -9.88820 -9.88816
Alpha occ. eigenvalues -- -9.88800 -0.77694 -0.67494 -0.67479 -0.54241
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40913 -0.39848 -0.37377
Alpha occ. eigenvalues -- -0.37364 -0.33138 -0.30091 -0.30071 -0.23123
Alpha occ. eigenvalues -- -0.23109
Alpha virt. eigenvalues -- -0.04281 -0.04266 0.02451 0.05920 0.05923
Alpha virt. eigenvalues -- 0.08585 0.08587 0.09842 0.10924 0.13258
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19263 0.19272 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22754 0.22758 0.23513 0.23534
Alpha virt. eigenvalues -- 0.29136 0.30230 0.30234 0.32488 0.32503
Alpha virt. eigenvalues -- 0.34413 0.37530 0.38251 0.38257 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41506 0.42036 0.43485 0.44864
Alpha virt. eigenvalues -- 0.44886 0.47012 0.47053 0.47075 0.60303
Alpha virt. eigenvalues -- 0.60794 0.60798 0.62375 0.63175 0.69726
Alpha virt. eigenvalues -- 0.69736 0.72440 0.72442 0.74355 0.78897
Alpha virt. eigenvalues -- 0.78901 0.80646 0.84643 0.85452 0.95147
Alpha virt. eigenvalues -- 0.95158 0.97053 0.97056 0.99731 0.99739
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12084 1.15390 1.15410
Alpha virt. eigenvalues -- 1.16298 1.16303 1.19454 1.19463 1.22669
Alpha virt. eigenvalues -- 1.31410 1.32206 1.32460 1.39854 1.39866
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42536 1.42542 1.53877
Alpha virt. eigenvalues -- 1.55712 1.59905 1.60035 1.60038 1.60783
Alpha virt. eigenvalues -- 1.62419 1.62429 1.63320 1.63344 1.68968
Alpha virt. eigenvalues -- 1.77248 1.82825 1.82832 1.95445 1.95457
Alpha virt. eigenvalues -- 1.99777 2.00089 2.01007 2.01021 2.07672
Alpha virt. eigenvalues -- 2.07703 2.14668 2.15885 2.15905 2.23911
Alpha virt. eigenvalues -- 2.37486 2.41481 2.41483 2.47352 2.47356
Alpha virt. eigenvalues -- 2.47465 2.48570 2.50365 2.56355 2.56362
Alpha virt. eigenvalues -- 2.58602 2.58780 2.58790 2.59091 2.59101
Alpha virt. eigenvalues -- 2.66214 2.66893 2.66904 2.71780 2.72405
Alpha virt. eigenvalues -- 2.72414 2.75951 2.76022 2.76034 2.76902
Alpha virt. eigenvalues -- 2.76920 2.82070 2.92445 3.02182 3.02200
Alpha virt. eigenvalues -- 3.02802 3.02816 3.04462 3.04467 3.05544
Alpha virt. eigenvalues -- 3.05561 3.10551 3.12830 3.12858 3.16041
Alpha virt. eigenvalues -- 3.16496 3.16552 3.22908 3.26421 3.27730
Alpha virt. eigenvalues -- 3.27747 3.31107 3.35745 3.36441 3.36458
Alpha virt. eigenvalues -- 3.40994 3.42703 3.42704 3.50141 3.56274
Alpha virt. eigenvalues -- 3.56287 3.65548 3.65732 3.65786 3.70098
Alpha virt. eigenvalues -- 3.77634 3.89672 3.89697 3.95983 3.96462
Alpha virt. eigenvalues -- 3.96504 4.01045 4.09652 4.09736 4.10130
Alpha virt. eigenvalues -- 4.11947 4.12028 4.17224 4.17263 4.18706
Alpha virt. eigenvalues -- 4.18781 4.51775 4.54955 4.54976 4.55140
Alpha virt. eigenvalues -- 4.71454 4.71472 4.78445 4.78484 5.07386
Alpha virt. eigenvalues -- 5.07390 5.16932 5.18889 5.30137 5.51988
Alpha virt. eigenvalues -- 21.60771 22.24839 22.24960 22.33929 22.34076
Alpha virt. eigenvalues -- 22.74957
Electronic spatial extent (au): <R**2>= 460.9516
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= -0.0001 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9961 YY= -31.9929 ZZ= -39.7441
XY= -0.0016 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5816 YY= 2.5848 ZZ= -5.1664
XY= -0.0016 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0087 YYY= -0.0202 ZZZ= -0.0000 XYY= -0.0006
XXY= -0.0009 XXZ= 0.0000 XZZ= -0.0013 YZZ= -0.0036
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9637 YYYY= -276.8756 ZZZZ= -47.0605 XXXY= 0.0076
XXXZ= -0.0001 YYYX= 0.0131 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3083 XXZZ= -64.1991 YYZZ= -64.1925
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0039
N-N= 2.029477796961D+02 E-N=-9.442195933577D+02 KE= 2.308747702406D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:24:02 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:24:02 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:24:02 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:24:09 2025, MaxMem= 1703936000 cpu: 50.1 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.42202205D-04-2.78124527D-05-6.34505326D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000231866 -0.000019756 -0.000000706
2 6 0.000135794 -0.000144538 0.000000711
3 6 -0.000216964 0.000029865 0.000000591
4 1 -0.000000620 0.000022519 0.000000142
5 1 0.000024264 -0.000020656 0.000000222
6 6 0.000135105 0.000494717 -0.000001456
7 6 -0.000075711 0.000497955 -0.000001594
8 1 -0.000018992 0.000033480 0.000000871
9 1 -0.000058750 0.000003333 0.000000937
10 6 0.000092933 -0.001115521 0.000001720
11 1 0.000193819 0.000204026 -0.000001151
12 1 0.000020988 0.000014575 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001115521 RMS 0.000235554
Leave Link 716 at Mon Aug 25 12:24:09 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 10 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:24:09 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9325838015 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:24:09 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:24:09 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:24:09 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000270 -0.000000
Rot= 1.000000 -0.000000 -0.000000 -0.000034 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:24:09 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019081321867
DIIS: error= 3.75D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019081321867 IErMin= 1 ErrMin= 3.75D-05
ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 6.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=7.89D-06 MaxDP=1.53D-04 OVMax= 4.31D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019081792041 Delta-E= -0.000000470174 Rises=F Damp=F
DIIS: error= 2.72D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019081792041 IErMin= 2 ErrMin= 2.72D-05
ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 6.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.228D+00 0.772D+00
Coeff: 0.228D+00 0.772D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.37D-06 MaxDP=1.07D-04 DE=-4.70D-07 OVMax= 3.71D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019081664525 Delta-E= 0.000000127516 Rises=F Damp=F
DIIS: error= 5.80D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019081792041 IErMin= 2 ErrMin= 2.72D-05
ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.388D-01 0.564D+00 0.397D+00
Coeff: 0.388D-01 0.564D+00 0.397D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.79D-06 MaxDP=7.26D-05 DE= 1.28D-07 OVMax= 2.87D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019081895762 Delta-E= -0.000000231237 Rises=F Damp=F
DIIS: error= 1.66D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019081895762 IErMin= 4 ErrMin= 1.66D-05
ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.821D-02 0.278D+00 0.253D+00 0.461D+00
Coeff: 0.821D-02 0.278D+00 0.253D+00 0.461D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.27D-07 MaxDP=1.48D-05 DE=-2.31D-07 OVMax= 7.55D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019081908747 Delta-E= -0.000000012985 Rises=F Damp=F
DIIS: error= 4.42D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019081908747 IErMin= 5 ErrMin= 4.42D-06
ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 1.21D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.824D-03 0.116D+00 0.125D+00 0.323D+00 0.436D+00
Coeff: 0.824D-03 0.116D+00 0.125D+00 0.323D+00 0.436D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.36D-07 MaxDP=5.32D-06 DE=-1.30D-08 OVMax= 1.84D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019081910816 Delta-E= -0.000000002069 Rises=F Damp=F
DIIS: error= 3.24D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019081910816 IErMin= 6 ErrMin= 3.24D-07
ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.561D-04 0.279D-01 0.336D-01 0.991D-01 0.159D+00 0.680D+00
Coeff: -0.561D-04 0.279D-01 0.336D-01 0.991D-01 0.159D+00 0.680D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.42D-08 MaxDP=5.13D-07 DE=-2.07D-09 OVMax= 1.49D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019081910827 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 1.59D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019081910827 IErMin= 7 ErrMin= 1.59D-07
ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 1.44D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.769D-04 0.122D-01 0.153D-01 0.466D-01 0.782D-01 0.402D+00
Coeff-Com: 0.446D+00
Coeff: -0.769D-04 0.122D-01 0.153D-01 0.466D-01 0.782D-01 0.402D+00
Coeff: 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.00D-09 MaxDP=1.52D-07 DE=-1.08D-11 OVMax= 5.77D-07
SCF Done: E(RPBE-PBE) = -232.019081911 A.U. after 7 cycles
NFock= 7 Conv=0.60D-08 -V/T= 2.0050
KE= 2.308737317282D+02 PE=-9.441882707162D+02 EE= 2.783628732757D+02
Leave Link 502 at Mon Aug 25 12:24:19 2025, MaxMem= 1703936000 cpu: 60.6 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88871 -9.88859 -9.88855 -9.88822 -9.88818
Alpha occ. eigenvalues -- -9.88802 -0.77687 -0.67491 -0.67476 -0.54242
Alpha occ. eigenvalues -- -0.54230 -0.47140 -0.40921 -0.39844 -0.37378
Alpha occ. eigenvalues -- -0.37365 -0.33133 -0.30094 -0.30072 -0.23121
Alpha occ. eigenvalues -- -0.23107
Alpha virt. eigenvalues -- -0.04285 -0.04268 0.02456 0.05922 0.05925
Alpha virt. eigenvalues -- 0.08585 0.08587 0.09835 0.10925 0.13259
Alpha virt. eigenvalues -- 0.18625 0.19076 0.19260 0.19271 0.21430
Alpha virt. eigenvalues -- 0.21433 0.22755 0.22759 0.23507 0.23530
Alpha virt. eigenvalues -- 0.29137 0.30229 0.30234 0.32483 0.32499
Alpha virt. eigenvalues -- 0.34412 0.37528 0.38257 0.38262 0.40577
Alpha virt. eigenvalues -- 0.40581 0.41509 0.42037 0.43478 0.44862
Alpha virt. eigenvalues -- 0.44885 0.47008 0.47046 0.47071 0.60299
Alpha virt. eigenvalues -- 0.60792 0.60796 0.62359 0.63158 0.69722
Alpha virt. eigenvalues -- 0.69730 0.72440 0.72443 0.74351 0.78888
Alpha virt. eigenvalues -- 0.78892 0.80646 0.84644 0.85454 0.95145
Alpha virt. eigenvalues -- 0.95156 0.97056 0.97060 0.99728 0.99735
Alpha virt. eigenvalues -- 1.10974 1.12070 1.12077 1.15387 1.15408
Alpha virt. eigenvalues -- 1.16287 1.16294 1.19444 1.19454 1.22660
Alpha virt. eigenvalues -- 1.31403 1.32196 1.32463 1.39844 1.39856
Alpha virt. eigenvalues -- 1.41721 1.41727 1.42531 1.42537 1.53865
Alpha virt. eigenvalues -- 1.55705 1.59910 1.60030 1.60033 1.60790
Alpha virt. eigenvalues -- 1.62412 1.62422 1.63308 1.63335 1.68964
Alpha virt. eigenvalues -- 1.77244 1.82834 1.82840 1.95452 1.95466
Alpha virt. eigenvalues -- 1.99776 2.00085 2.01009 2.01026 2.07658
Alpha virt. eigenvalues -- 2.07688 2.14667 2.15883 2.15906 2.23906
Alpha virt. eigenvalues -- 2.37487 2.41492 2.41496 2.47346 2.47350
Alpha virt. eigenvalues -- 2.47474 2.48559 2.50356 2.56347 2.56353
Alpha virt. eigenvalues -- 2.58605 2.58772 2.58786 2.59091 2.59101
Alpha virt. eigenvalues -- 2.66202 2.66882 2.66895 2.71782 2.72400
Alpha virt. eigenvalues -- 2.72412 2.75947 2.76028 2.76040 2.76908
Alpha virt. eigenvalues -- 2.76929 2.82066 2.92459 3.02186 3.02206
Alpha virt. eigenvalues -- 3.02802 3.02816 3.04469 3.04472 3.05525
Alpha virt. eigenvalues -- 3.05543 3.10558 3.12818 3.12849 3.16041
Alpha virt. eigenvalues -- 3.16483 3.16542 3.22899 3.26414 3.27721
Alpha virt. eigenvalues -- 3.27737 3.31080 3.35703 3.36439 3.36458
Alpha virt. eigenvalues -- 3.40973 3.42676 3.42677 3.50133 3.56270
Alpha virt. eigenvalues -- 3.56283 3.65519 3.65711 3.65763 3.70081
Alpha virt. eigenvalues -- 3.77664 3.89677 3.89704 3.95957 3.96436
Alpha virt. eigenvalues -- 3.96480 4.01032 4.09615 4.09705 4.10117
Alpha virt. eigenvalues -- 4.11910 4.12000 4.17192 4.17229 4.18673
Alpha virt. eigenvalues -- 4.18749 4.51729 4.54949 4.54973 4.55107
Alpha virt. eigenvalues -- 4.71442 4.71462 4.78430 4.78480 5.07346
Alpha virt. eigenvalues -- 5.07351 5.16929 5.18857 5.30117 5.52017
Alpha virt. eigenvalues -- 21.60818 22.24794 22.24922 22.33879 22.34035
Alpha virt. eigenvalues -- 22.74916
Electronic spatial extent (au): <R**2>= 461.0078
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= 0.0001 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9907 YY= -31.9955 ZZ= -39.7455
XY= 0.0015 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5865 YY= 2.5817 ZZ= -5.1683
XY= 0.0015 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0081 YYY= 0.0209 ZZZ= -0.0000 XYY= 0.0016
XXY= 0.0013 XXZ= 0.0000 XZZ= 0.0012 YZZ= 0.0035
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9004 YYYY= -276.9903 ZZZZ= -47.0653 XXXY= -0.0088
XXXZ= -0.0001 YYYX= -0.0135 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3135 XXZZ= -64.2006 YYZZ= -64.2050
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0039
N-N= 2.029325838015D+02 E-N=-9.441882480230D+02 KE= 2.308737317282D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:24:19 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:24:19 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:24:19 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:24:26 2025, MaxMem= 1703936000 cpu: 50.1 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.02083733D-04 5.67155591D-05-6.33061866D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000139949 -0.000188069 -0.000000705
2 6 -0.000123635 -0.000239234 0.000000711
3 6 -0.000132374 0.000238116 0.000000590
4 1 -0.000008516 0.000025821 0.000000142
5 1 0.000009075 -0.000022492 0.000000223
6 6 0.000221283 -0.000728392 -0.000001450
7 6 0.000166889 -0.000156461 -0.000001598
8 1 -0.000027558 -0.000008913 0.000000869
9 1 0.000041460 -0.000043108 0.000000939
10 6 0.000197275 0.001341934 0.000001705
11 1 -0.000228153 -0.000230703 -0.000001139
12 1 0.000024203 0.000011502 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.001341934 RMS 0.000278139
Leave Link 716 at Mon Aug 25 12:24:26 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 10 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:24:26 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401649808 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:24:26 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:24:26 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:24:26 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 0.000270
Rot= 1.000000 0.000037 -0.000069 -0.000000 Ang= 0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:24:26 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082731713
DIIS: error= 3.90D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082731713 IErMin= 1 ErrMin= 3.90D-05
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.31D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083078688 Delta-E= -0.000000346975 Rises=F Damp=F
DIIS: error= 1.32D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083078688 IErMin= 2 ErrMin= 1.32D-06
ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.794D-04 0.100D+01
Coeff: -0.794D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.60D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083078868 Delta-E= -0.000000000180 Rises=F Damp=F
DIIS: error= 1.27D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083078868 IErMin= 3 ErrMin= 1.27D-06
ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.81D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.85D-06 DE=-1.80D-10 OVMax= 3.14D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083078992 Delta-E= -0.000000000124 Rises=F Damp=F
DIIS: error= 3.23D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083078992 IErMin= 4 ErrMin= 3.23D-07
ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 1.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.279D-04 0.105D+00 0.244D+00 0.651D+00
Coeff: -0.279D-04 0.105D+00 0.244D+00 0.651D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.47D-08 MaxDP=3.70D-07 DE=-1.24D-10 OVMax= 8.93D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083078993 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 8.62D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083078993 IErMin= 5 ErrMin= 8.62D-08
ErrMax= 8.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 5.76D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D-04 0.314D-01 0.890D-01 0.317D+00 0.562D+00
Coeff: -0.110D-04 0.314D-01 0.890D-01 0.317D+00 0.562D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.95D-09 MaxDP=1.51D-07 DE=-1.02D-12 OVMax= 6.65D-07
SCF Done: E(RPBE-PBE) = -232.019083079 A.U. after 5 cycles
NFock= 5 Conv=0.49D-08 -V/T= 2.0050
KE= 2.308742445666D+02 PE=-9.442038845465D+02 EE= 2.783703919202D+02
Leave Link 502 at Mon Aug 25 12:24:34 2025, MaxMem= 1703936000 cpu: 46.8 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82833 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72409 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16038
Alpha virt. eigenvalues -- 3.16518 3.16521 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56277
Alpha virt. eigenvalues -- 3.56279 3.65529 3.65748 3.65752 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0007
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0015 YZ= 0.0008
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0015 YZ= 0.0008
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= -0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0081 XZZ= -0.0000 YZZ= -0.0000
YYZ= -0.0070 XYZ= -0.0008
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9322 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0283 YYYX= -0.0002 YYYZ= 0.0144 ZZZX= 0.0232
ZZZY= 0.0126 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= 0.0062 YYXZ= 0.0093 ZZXY= 0.0000
N-N= 2.029401649808D+02 E-N=-9.442038820075D+02 KE= 2.308742445666D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:24:34 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:24:34 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:24:34 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:24:40 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.56596950D-05 1.70955364D-05-2.54720516D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185920 -0.000103950 0.000015580
2 6 0.000006076 -0.000191943 -0.000013064
3 6 -0.000174632 0.000134069 -0.000013197
4 1 -0.000004579 0.000024141 -0.000012926
5 1 0.000016642 -0.000021565 -0.000012845
6 6 0.000178225 -0.000119040 0.000102181
7 6 0.000045105 0.000170967 0.000102011
8 1 -0.000023295 0.000012247 -0.000001793
9 1 -0.000008694 -0.000019866 -0.000001726
10 6 0.000145244 0.000115231 -0.000223255
11 1 -0.000016718 -0.000013301 0.000058629
12 1 0.000022546 0.000013011 0.000000404
-------------------------------------------------------------------
Cartesian Forces: Max 0.000223255 RMS 0.000094427
Leave Link 716 at Mon Aug 25 12:24:40 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 10 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:24:40 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401649883 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:24:40 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:24:41 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:24:41 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000000 -0.000270
Rot= 1.000000 -0.000037 0.000069 -0.000000 Ang= -0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:24:41 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082725249
DIIS: error= 3.90D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082725249 IErMin= 1 ErrMin= 3.90D-05
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=8.55D-05 MaxDP=2.60D-03 OVMax= 2.31D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019083072215 Delta-E= -0.000000346965 Rises=F Damp=F
DIIS: error= 1.32D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083072215 IErMin= 2 ErrMin= 1.32D-06
ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.808D-04 0.100D+01
Coeff: -0.808D-04 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.63D-07 MaxDP=2.51D-05 DE=-3.47D-07 OVMax= 7.59D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083072394 Delta-E= -0.000000000180 Rises=F Damp=F
DIIS: error= 1.26D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083072394 IErMin= 3 ErrMin= 1.26D-06
ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.80D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-03 0.386D+00 0.614D+00
Coeff: -0.363D-03 0.386D+00 0.614D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.02D-08 MaxDP=2.84D-06 DE=-1.80D-10 OVMax= 3.13D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083072515 Delta-E= -0.000000000121 Rises=F Damp=F
DIIS: error= 3.23D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083072515 IErMin= 4 ErrMin= 3.23D-07
ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.263D-04 0.103D+00 0.242D+00 0.654D+00
Coeff: -0.263D-04 0.103D+00 0.242D+00 0.654D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.72D-07 DE=-1.21D-10 OVMax= 7.35D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083072525 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 4.98D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083072525 IErMin= 5 ErrMin= 4.98D-08
ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 5.62D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.107D-04 0.229D-01 0.698D-01 0.270D+00 0.637D+00
Coeff: -0.107D-04 0.229D-01 0.698D-01 0.270D+00 0.637D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.05D-09 MaxDP=1.45D-07 DE=-9.09D-12 OVMax= 4.06D-07
SCF Done: E(RPBE-PBE) = -232.019083073 A.U. after 5 cycles
NFock= 5 Conv=0.41D-08 -V/T= 2.0050
KE= 2.308742443457D+02 PE=-9.442038845986D+02 EE= 2.783703921921D+02
Leave Link 502 at Mon Aug 25 12:24:48 2025, MaxMem= 1703936000 cpu: 46.7 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34412 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42036 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60300
Alpha virt. eigenvalues -- 0.60795 0.60796 0.62367 0.63166 0.69727
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72442 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85450 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31406 1.32199 1.32463 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55704 1.59907 1.60034 1.60034 1.60787
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82833 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00086 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37486 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50362 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58602 2.58781 2.58782 2.59096 2.59098
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71780 2.72407
Alpha virt. eigenvalues -- 2.72409 2.75950 2.76030 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82067 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02810 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16038
Alpha virt. eigenvalues -- 3.16518 3.16521 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40982 3.42690 3.42690 3.50136 3.56277
Alpha virt. eigenvalues -- 3.56279 3.65529 3.65748 3.65752 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01037 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07367
Alpha virt. eigenvalues -- 5.07369 5.16930 5.18873 5.30126 5.52001
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0016 YZ= -0.0008
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0016 YZ= -0.0008
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= 0.0180 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0082 XZZ= -0.0000 YZZ= -0.0000
YYZ= 0.0066 XYZ= 0.0012
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9322 YYYY= -276.9330 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0285 YYYX= -0.0002 YYYZ= -0.0141 ZZZX= -0.0232
ZZZY= -0.0126 XXYY= -92.3109 XXZZ= -64.1999 YYZZ= -64.1988
XXYZ= -0.0065 YYXZ= -0.0094 ZZXY= 0.0000
N-N= 2.029401649883D+02 E-N=-9.442038812101D+02 KE= 2.308742443457D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:24:48 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:24:49 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:24:49 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:24:55 2025, MaxMem= 1703936000 cpu: 50.7 elap: 6.4
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.42415953D-05 1.62332902D-05 2.41676786D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185914 -0.000103947 -0.000016992
2 6 0.000006034 -0.000191939 0.000014487
3 6 -0.000174657 0.000134030 0.000014379
4 1 -0.000004573 0.000024157 0.000013210
5 1 0.000016659 -0.000021568 0.000013289
6 6 0.000178213 -0.000119074 -0.000105087
7 6 0.000045070 0.000170973 -0.000105204
8 1 -0.000023280 0.000012246 0.000003534
9 1 -0.000008687 -0.000019848 0.000003602
10 6 0.000145239 0.000115223 0.000226682
11 1 -0.000016676 -0.000013277 -0.000060920
12 1 0.000022572 0.000013025 -0.000000978
-------------------------------------------------------------------
Cartesian Forces: Max 0.000226682 RMS 0.000094900
Leave Link 716 at Mon Aug 25 12:24:55 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 10 IXYZ=3 step-down number 1
Finish atom 10 at Mon Aug 25 12:24:55 2025
Leave Link 106 at Mon Aug 25 12:24:55 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9442763225 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:24:55 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:24:55 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:24:55 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000045 -0.000000 0.000000
Rot= 1.000000 0.000000 -0.000000 -0.000006 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:24:56 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082644368
DIIS: error= 1.99D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082644368 IErMin= 1 ErrMin= 1.99D-05
ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.00D-06 MaxDP=6.43D-05 OVMax= 1.55D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082725837 Delta-E= -0.000000081469 Rises=F Damp=F
DIIS: error= 2.06D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082725837 IErMin= 1 ErrMin= 1.99D-05
ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 1.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.282D+00 0.718D+00
Coeff: 0.282D+00 0.718D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.26D-06 MaxDP=6.76D-05 DE=-8.15D-08 OVMax= 2.32D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082700450 Delta-E= 0.000000025387 Rises=F Damp=F
DIIS: error= 3.31D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082725837 IErMin= 1 ErrMin= 1.99D-05
ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 3.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.585D-01 0.542D+00 0.400D+00
Coeff: 0.585D-01 0.542D+00 0.400D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.88D-07 MaxDP=3.90D-05 DE= 2.54D-08 OVMax= 1.44D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082761346 Delta-E= -0.000000060896 Rises=F Damp=F
DIIS: error= 6.98D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082761346 IErMin= 4 ErrMin= 6.98D-06
ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 3.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.187D-01 0.287D+00 0.248D+00 0.446D+00
Coeff: 0.187D-01 0.287D+00 0.248D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.15D-07 MaxDP=6.46D-06 DE=-6.09D-08 OVMax= 3.57D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082763593 Delta-E= -0.000000002247 Rises=F Damp=F
DIIS: error= 2.52D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082763593 IErMin= 5 ErrMin= 2.52D-06
ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 2.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.875D-04 0.860D-01 0.919D-01 0.316D+00 0.506D+00
Coeff: 0.875D-04 0.860D-01 0.919D-01 0.316D+00 0.506D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.86D-08 MaxDP=2.35D-06 DE=-2.25D-09 OVMax= 1.11D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082764055 Delta-E= -0.000000000462 Rises=F Damp=F
DIIS: error= 2.29D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082764055 IErMin= 6 ErrMin= 2.29D-07
ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 4.48D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.479D-03 0.235D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Coeff: -0.479D-03 0.235D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=2.36D-07 DE=-4.62D-10 OVMax= 1.41D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082764061 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 8.16D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082764061 IErMin= 7 ErrMin= 8.16D-08
ErrMax= 8.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.99D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.287D-03 0.929D-02 0.123D-01 0.471D-01 0.877D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.287D-03 0.929D-02 0.123D-01 0.471D-01 0.877D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.31D-09 MaxDP=1.37D-07 DE=-6.25D-12 OVMax= 4.27D-07
SCF Done: E(RPBE-PBE) = -232.019082764 A.U. after 7 cycles
NFock= 7 Conv=0.33D-08 -V/T= 2.0050
KE= 2.308754310969D+02 PE=-9.442130453459D+02 EE= 2.783742551624D+02
Leave Link 502 at Mon Aug 25 12:25:06 2025, MaxMem= 1703936000 cpu: 61.2 elap: 10.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88853 -9.88818 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77691 -0.67487 -0.67484 -0.54240
Alpha occ. eigenvalues -- -0.54235 -0.47142 -0.40921 -0.39845 -0.37375
Alpha occ. eigenvalues -- -0.37370 -0.33135 -0.30084 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04274 0.02457 0.05923 0.05927
Alpha virt. eigenvalues -- 0.08586 0.08589 0.09838 0.10927 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19267 0.19269 0.21431
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23521 0.23523
Alpha virt. eigenvalues -- 0.29140 0.30231 0.30232 0.32493 0.32496
Alpha virt. eigenvalues -- 0.34418 0.37530 0.38257 0.38265 0.40579
Alpha virt. eigenvalues -- 0.40585 0.41508 0.42037 0.43483 0.44875
Alpha virt. eigenvalues -- 0.44881 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60801 0.62367 0.63168 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72448 0.74358 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85458 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97056 0.99733 0.99735
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12078 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19456 1.22662
Alpha virt. eigenvalues -- 1.31409 1.32202 1.32463 1.39851 1.39856
Alpha virt. eigenvalues -- 1.41724 1.41727 1.42532 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59906 1.60035 1.60035 1.60794
Alpha virt. eigenvalues -- 1.62418 1.62429 1.63325 1.63330 1.68969
Alpha virt. eigenvalues -- 1.77249 1.82833 1.82857 1.95456 1.95484
Alpha virt. eigenvalues -- 1.99789 2.00091 2.01014 2.01020 2.07681
Alpha virt. eigenvalues -- 2.07685 2.14670 2.15897 2.15900 2.23909
Alpha virt. eigenvalues -- 2.37506 2.41488 2.41494 2.47354 2.47368
Alpha virt. eigenvalues -- 2.47478 2.48562 2.50359 2.56357 2.56376
Alpha virt. eigenvalues -- 2.58616 2.58789 2.58796 2.59095 2.59101
Alpha virt. eigenvalues -- 2.66211 2.66886 2.66894 2.71787 2.72404
Alpha virt. eigenvalues -- 2.72424 2.75953 2.76035 2.76065 2.76914
Alpha virt. eigenvalues -- 2.76919 2.82072 2.92461 3.02187 3.02194
Alpha virt. eigenvalues -- 3.02803 3.02812 3.04468 3.04489 3.05541
Alpha virt. eigenvalues -- 3.05543 3.10562 3.12838 3.12854 3.16041
Alpha virt. eigenvalues -- 3.16516 3.16529 3.22897 3.26418 3.27734
Alpha virt. eigenvalues -- 3.27748 3.31079 3.35734 3.36449 3.36451
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42690 3.50156 3.56273
Alpha virt. eigenvalues -- 3.56278 3.65541 3.65746 3.65758 3.70089
Alpha virt. eigenvalues -- 3.77670 3.89687 3.89728 3.95979 3.96470
Alpha virt. eigenvalues -- 3.96487 4.01051 4.09676 4.09679 4.10129
Alpha virt. eigenvalues -- 4.11969 4.11974 4.17230 4.17244 4.18728
Alpha virt. eigenvalues -- 4.18731 4.51752 4.54965 4.54965 4.55127
Alpha virt. eigenvalues -- 4.71460 4.71503 4.78458 4.78472 5.07380
Alpha virt. eigenvalues -- 5.07394 5.16950 5.18870 5.30141 5.52022
Alpha virt. eigenvalues -- 21.60819 22.24881 22.24917 22.33981 22.34026
Alpha virt. eigenvalues -- 22.74977
Electronic spatial extent (au): <R**2>= 460.9627
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= -0.0003 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9935 YY= -31.9931 ZZ= -39.7439
XY= 0.0009 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5833 YY= 2.5838 ZZ= -5.1671
XY= 0.0009 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0030 YYY= -0.0032 ZZZ= -0.0000 XYY= -0.0034
XXY= -0.0006 XXZ= 0.0000 XZZ= -0.0031 YZZ= -0.0012
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9123 YYYY= -276.9266 ZZZZ= -47.0617 XXXY= 0.0046
XXXZ= -0.0001 YYYX= 0.0117 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3028 XXZZ= -64.1915 YYZZ= -64.1973
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0037
N-N= 2.029442763225D+02 E-N=-9.442130529539D+02 KE= 2.308754310969D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:25:07 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:25:07 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:25:07 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:25:13 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.03676048D-04-1.19755223D-04-6.33309382D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000186416 -0.000105532 -0.000000705
2 6 0.000002387 -0.000192136 0.000000711
3 6 -0.000169537 0.000126178 0.000000590
4 1 -0.000004523 0.000023793 0.000000142
5 1 0.000018586 -0.000020121 0.000000222
6 6 0.000174165 -0.000122016 -0.000001453
7 6 0.000079855 0.000198570 -0.000001597
8 1 -0.000024727 0.000012874 0.000000870
9 1 -0.000010525 -0.000020262 0.000000938
10 6 0.000636461 0.000327099 0.000001703
11 1 -0.000538397 -0.000241685 -0.000001134
12 1 0.000022672 0.000013239 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000636461 RMS 0.000173381
Leave Link 716 at Mon Aug 25 12:25:13 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 11 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:25:13 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9360784321 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:25:13 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:25:13 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:25:13 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000045 0.000000 -0.000000
Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:25:14 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082709649
DIIS: error= 1.87D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082709649 IErMin= 1 ErrMin= 1.87D-05
ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.99D-06 MaxDP=6.44D-05 OVMax= 1.49D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082791134 Delta-E= -0.000000081485 Rises=F Damp=F
DIIS: error= 2.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082791134 IErMin= 1 ErrMin= 1.87D-05
ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 1.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.282D+00 0.718D+00
Coeff: 0.282D+00 0.718D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.26D-06 MaxDP=6.75D-05 DE=-8.15D-08 OVMax= 2.35D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082765650 Delta-E= 0.000000025484 Rises=F Damp=F
DIIS: error= 3.45D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082791134 IErMin= 1 ErrMin= 1.87D-05
ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 3.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.582D-01 0.543D+00 0.399D+00
Coeff: 0.582D-01 0.543D+00 0.399D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.87D-07 MaxDP=3.90D-05 DE= 2.55D-08 OVMax= 1.47D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082826416 Delta-E= -0.000000060765 Rises=F Damp=F
DIIS: error= 7.32D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082826416 IErMin= 4 ErrMin= 7.32D-06
ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 3.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-01 0.288D+00 0.248D+00 0.446D+00
Coeff: 0.186D-01 0.288D+00 0.248D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.14D-07 MaxDP=6.44D-06 DE=-6.08D-08 OVMax= 3.45D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082828644 Delta-E= -0.000000002228 Rises=F Damp=F
DIIS: error= 2.61D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082828644 IErMin= 5 ErrMin= 2.61D-06
ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 2.31D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.754D-04 0.862D-01 0.919D-01 0.316D+00 0.506D+00
Coeff: 0.754D-04 0.862D-01 0.919D-01 0.316D+00 0.506D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.84D-08 MaxDP=2.35D-06 DE=-2.23D-09 OVMax= 9.92D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019082829114 Delta-E= -0.000000000470 Rises=F Damp=F
DIIS: error= 2.37D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082829114 IErMin= 6 ErrMin= 2.37D-07
ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 4.47D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.482D-03 0.236D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Coeff: -0.482D-03 0.236D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=2.35D-07 DE=-4.70D-10 OVMax= 1.27D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082829116 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 8.22D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082829116 IErMin= 7 ErrMin= 8.22D-08
ErrMax= 8.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.98D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.287D-03 0.931D-02 0.123D-01 0.471D-01 0.877D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.287D-03 0.931D-02 0.123D-01 0.471D-01 0.877D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.31D-09 MaxDP=1.36D-07 DE=-2.39D-12 OVMax= 4.16D-07
SCF Done: E(RPBE-PBE) = -232.019082829 A.U. after 7 cycles
NFock= 7 Conv=0.33D-08 -V/T= 2.0050
KE= 2.308730645108D+02 PE=-9.441947746099D+02 EE= 2.783665488380D+02
Leave Link 502 at Mon Aug 25 12:25:25 2025, MaxMem= 1703936000 cpu: 61.5 elap: 11.1
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88857 -9.88822 -9.88820
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67486 -0.67483 -0.54237
Alpha occ. eigenvalues -- -0.54232 -0.47138 -0.40914 -0.39846 -0.37372
Alpha occ. eigenvalues -- -0.37368 -0.33136 -0.30083 -0.30079 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02450 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08583 0.08586 0.09838 0.10921 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19264 0.19266 0.21430
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22756 0.23518 0.23521
Alpha virt. eigenvalues -- 0.29133 0.30231 0.30231 0.32491 0.32493
Alpha virt. eigenvalues -- 0.34408 0.37529 0.38248 0.38257 0.40574
Alpha virt. eigenvalues -- 0.40579 0.41506 0.42036 0.43480 0.44868
Alpha virt. eigenvalues -- 0.44874 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60788 0.60795 0.62367 0.63165 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72434 0.72441 0.74349 0.78893
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85449 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99733
Alpha virt. eigenvalues -- 1.10974 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16294 1.16296 1.19452 1.19457 1.22667
Alpha virt. eigenvalues -- 1.31404 1.32200 1.32460 1.39854 1.39859
Alpha virt. eigenvalues -- 1.41720 1.41724 1.42532 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59909 1.60034 1.60034 1.60778
Alpha virt. eigenvalues -- 1.62412 1.62423 1.63324 1.63328 1.68962
Alpha virt. eigenvalues -- 1.77243 1.82807 1.82833 1.95426 1.95455
Alpha virt. eigenvalues -- 1.99764 2.00083 2.01010 2.01018 2.07676
Alpha virt. eigenvalues -- 2.07679 2.14666 2.15889 2.15893 2.23908
Alpha virt. eigenvalues -- 2.37468 2.41481 2.41488 2.47335 2.47348
Alpha virt. eigenvalues -- 2.47463 2.48566 2.50363 2.56331 2.56352
Alpha virt. eigenvalues -- 2.58588 2.58769 2.58775 2.59090 2.59097
Alpha virt. eigenvalues -- 2.66204 2.66892 2.66901 2.71775 2.72391
Alpha virt. eigenvalues -- 2.72411 2.75943 2.76001 2.76027 2.76910
Alpha virt. eigenvalues -- 2.76917 2.82064 2.92444 3.02193 3.02200
Alpha virt. eigenvalues -- 3.02806 3.02815 3.04446 3.04467 3.05543
Alpha virt. eigenvalues -- 3.05546 3.10548 3.12823 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16509 3.16518 3.22910 3.26418 3.27719
Alpha virt. eigenvalues -- 3.27734 3.31108 3.35713 3.36447 3.36448
Alpha virt. eigenvalues -- 3.40983 3.42689 3.42692 3.50118 3.56278
Alpha virt. eigenvalues -- 3.56285 3.65525 3.65739 3.65748 3.70090
Alpha virt. eigenvalues -- 3.77628 3.89647 3.89688 3.95961 3.96454
Alpha virt. eigenvalues -- 3.96472 4.01026 4.09676 4.09679 4.10117
Alpha virt. eigenvalues -- 4.11967 4.11973 4.17211 4.17225 4.18722
Alpha virt. eigenvalues -- 4.18726 4.51752 4.54960 4.54965 4.55120
Alpha virt. eigenvalues -- 4.71412 4.71455 4.78442 4.78466 5.07342
Alpha virt. eigenvalues -- 5.07357 5.16912 5.18876 5.30112 5.51984
Alpha virt. eigenvalues -- 21.60770 22.24841 22.24880 22.33934 22.33975
Alpha virt. eigenvalues -- 22.74896
Electronic spatial extent (au): <R**2>= 460.9967
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= 0.0004 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9932 YY= -31.9953 ZZ= -39.7457
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5848 YY= 2.5828 ZZ= -5.1676
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0035 YYY= 0.0039 ZZZ= -0.0000 XYY= 0.0044
XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0029 YZZ= 0.0011
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9518 YYYY= -276.9393 ZZZZ= -47.0641 XXXY= -0.0058
XXXZ= -0.0001 YYYX= -0.0121 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3190 XXZZ= -64.2082 YYZZ= -64.2003
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0037
N-N= 2.029360784321D+02 E-N=-9.441947669330D+02 KE= 2.308730645108D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:25:25 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:25:25 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:25:25 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:25:31 2025, MaxMem= 1703936000 cpu: 50.5 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.44312643D-04 1.48609419D-04-6.34293874D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185367 -0.000102340 -0.000000706
2 6 0.000009629 -0.000191754 0.000000711
3 6 -0.000179759 0.000141853 0.000000591
4 1 -0.000004622 0.000024537 0.000000142
5 1 0.000014751 -0.000023025 0.000000222
6 6 0.000182124 -0.000115956 -0.000001453
7 6 0.000010466 0.000143229 -0.000001596
8 1 -0.000021801 0.000011613 0.000000870
9 1 -0.000006845 -0.000019436 0.000000938
10 6 -0.000343543 -0.000094907 0.000001722
11 1 0.000502446 0.000213349 -0.000001156
12 1 0.000022521 0.000012837 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000502446 RMS 0.000132231
Leave Link 716 at Mon Aug 25 12:25:31 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 11 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:25:31 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9424068813 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:25:32 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:25:32 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:25:32 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 0.000045 0.000000
Rot= 1.000000 0.000000 -0.000000 0.000010 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:25:32 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082988988
DIIS: error= 9.44D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082988988 IErMin= 1 ErrMin= 9.44D-06
ErrMax= 9.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 6.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.82D-06 MaxDP=7.84D-05 OVMax= 9.47D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083037116 Delta-E= -0.000000048128 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083037116 IErMin= 1 ErrMin= 9.44D-06
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 6.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.212D+00 0.788D+00
Coeff: 0.212D+00 0.788D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.87D-07 MaxDP=4.04D-05 DE=-4.81D-08 OVMax= 1.43D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019083021229 Delta-E= 0.000000015888 Rises=F Damp=F
DIIS: error= 1.95D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083037116 IErMin= 1 ErrMin= 9.44D-06
ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.12D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.371D-01 0.588D+00 0.375D+00
Coeff: 0.371D-01 0.588D+00 0.375D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.74D-07 MaxDP=2.48D-05 DE= 1.59D-08 OVMax= 9.34D-05
Cycle 4 Pass 1 IDiag 1:
E= -232.019083048131 Delta-E= -0.000000026903 Rises=F Damp=F
DIIS: error= 3.81D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083048131 IErMin= 4 ErrMin= 3.81D-06
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-10 BMatP= 1.12D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.105D-01 0.312D+00 0.231D+00 0.447D+00
Coeff: 0.105D-01 0.312D+00 0.231D+00 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.29D-07 MaxDP=3.74D-06 DE=-2.69D-08 OVMax= 2.04D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019083048937 Delta-E= -0.000000000806 Rises=F Damp=F
DIIS: error= 1.27D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083048937 IErMin= 5 ErrMin= 1.27D-06
ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 8.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-03 0.104D+00 0.912D-01 0.315D+00 0.490D+00
Coeff: -0.256D-03 0.104D+00 0.912D-01 0.315D+00 0.490D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.99D-08 MaxDP=1.50D-06 DE=-8.06D-10 OVMax= 6.28D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019083049103 Delta-E= -0.000000000166 Rises=F Damp=F
DIIS: error= 9.43D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083049103 IErMin= 6 ErrMin= 9.43D-08
ErrMax= 9.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.58D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.371D-03 0.293D-01 0.284D-01 0.105D+00 0.183D+00 0.655D+00
Coeff: -0.371D-03 0.293D-01 0.284D-01 0.105D+00 0.183D+00 0.655D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.77D-09 MaxDP=1.39D-07 DE=-1.66D-10 OVMax= 7.60D-07
SCF Done: E(RPBE-PBE) = -232.019083049 A.U. after 6 cycles
NFock= 6 Conv=0.68D-08 -V/T= 2.0050
KE= 2.308748893396D+02 PE=-9.442088920026D+02 EE= 2.783725127326D+02
Leave Link 502 at Mon Aug 25 12:25:42 2025, MaxMem= 1703936000 cpu: 54.6 elap: 9.8
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88856 -9.88854 -9.88819 -9.88817
Alpha occ. eigenvalues -- -9.88800 -0.77691 -0.67486 -0.67484 -0.54238
Alpha occ. eigenvalues -- -0.54235 -0.47141 -0.40919 -0.39846 -0.37373
Alpha occ. eigenvalues -- -0.37371 -0.33135 -0.30085 -0.30080 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02456 0.05923 0.05925
Alpha virt. eigenvalues -- 0.08585 0.08589 0.09838 0.10926 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19266 0.19269 0.21431
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23519 0.23524
Alpha virt. eigenvalues -- 0.29139 0.30231 0.30232 0.32493 0.32495
Alpha virt. eigenvalues -- 0.34416 0.37530 0.38257 0.38262 0.40578
Alpha virt. eigenvalues -- 0.40583 0.41508 0.42037 0.43482 0.44874
Alpha virt. eigenvalues -- 0.44879 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60794 0.60799 0.62367 0.63167 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72446 0.74356 0.78894
Alpha virt. eigenvalues -- 0.78896 0.80646 0.84643 0.85456 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99735
Alpha virt. eigenvalues -- 1.10976 1.12077 1.12078 1.15397 1.15401
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19451 1.19457 1.22663
Alpha virt. eigenvalues -- 1.31408 1.32201 1.32463 1.39853 1.39856
Alpha virt. eigenvalues -- 1.41724 1.41726 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60034 1.60035 1.60790
Alpha virt. eigenvalues -- 1.62418 1.62426 1.63325 1.63329 1.68968
Alpha virt. eigenvalues -- 1.77247 1.82831 1.82848 1.95455 1.95472
Alpha virt. eigenvalues -- 1.99783 2.00089 2.01010 2.01023 2.07682
Alpha virt. eigenvalues -- 2.07682 2.14669 2.15895 2.15898 2.23909
Alpha virt. eigenvalues -- 2.37497 2.41485 2.41495 2.47352 2.47361
Alpha virt. eigenvalues -- 2.47474 2.48563 2.50360 2.56354 2.56368
Alpha virt. eigenvalues -- 2.58610 2.58784 2.58792 2.59092 2.59103
Alpha virt. eigenvalues -- 2.66210 2.66886 2.66897 2.71784 2.72400
Alpha virt. eigenvalues -- 2.72422 2.75951 2.76031 2.76051 2.76910
Alpha virt. eigenvalues -- 2.76921 2.82070 2.92457 3.02190 3.02194
Alpha virt. eigenvalues -- 3.02801 3.02816 3.04468 3.04479 3.05542
Alpha virt. eigenvalues -- 3.05544 3.10558 3.12838 3.12848 3.16041
Alpha virt. eigenvalues -- 3.16514 3.16527 3.22900 3.26418 3.27734
Alpha virt. eigenvalues -- 3.27741 3.31086 3.35730 3.36449 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42691 3.50147 3.56275
Alpha virt. eigenvalues -- 3.56279 3.65537 3.65745 3.65755 3.70089
Alpha virt. eigenvalues -- 3.77661 3.89685 3.89712 3.95975 3.96470
Alpha virt. eigenvalues -- 3.96480 4.01045 4.09677 4.09679 4.10127
Alpha virt. eigenvalues -- 4.11967 4.11975 4.17228 4.17237 4.18726
Alpha virt. eigenvalues -- 4.18729 4.51752 4.54961 4.54968 4.55125
Alpha virt. eigenvalues -- 4.71458 4.71483 4.78446 4.78479 5.07373
Alpha virt. eigenvalues -- 5.07384 5.16941 5.18872 5.30135 5.52013
Alpha virt. eigenvalues -- 21.60808 22.24880 22.24900 22.33980 22.34005
Alpha virt. eigenvalues -- 22.74958
Electronic spatial extent (au): <R**2>= 460.9704
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= 0.0002 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9914 YY= -31.9957 ZZ= -39.7443
XY= -0.0009 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5857 YY= 2.5815 ZZ= -5.1672
XY= -0.0009 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0068 YYY= -0.0014 ZZZ= -0.0000 XYY= 0.0032
XXY= 0.0004 XXZ= 0.0000 XZZ= -0.0012 YZZ= -0.0015
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9054 YYYY= -276.9283 ZZZZ= -47.0623 XXXY= 0.0037
XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3151 XXZZ= -64.1970 YYZZ= -64.1963
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0031
N-N= 2.029424068813D+02 E-N=-9.442088775591D+02 KE= 2.308748893396D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:25:42 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:25:42 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:25:42 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:25:48 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.13982295D-04 6.36200945D-05-6.33597248D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000187489 -0.000102390 -0.000000705
2 6 0.000003847 -0.000181716 0.000000711
3 6 -0.000180551 0.000135651 0.000000590
4 1 -0.000001914 0.000025420 0.000000142
5 1 0.000015116 -0.000022242 0.000000222
6 6 0.000230870 -0.000100216 -0.000001454
7 6 0.000017071 0.000151006 -0.000001596
8 1 -0.000023914 0.000010262 0.000000870
9 1 -0.000007799 -0.000021438 0.000000938
10 6 0.000356673 0.000332642 0.000001707
11 1 -0.000244676 -0.000239817 -0.000001139
12 1 0.000022766 0.000012837 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000356673 RMS 0.000126340
Leave Link 716 at Mon Aug 25 12:25:48 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 11 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:25:49 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9379432740 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:25:49 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:25:49 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:25:49 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 -0.000045 -0.000000
Rot= 1.000000 -0.000000 -0.000000 -0.000010 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:25:49 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083039525
DIIS: error= 9.72D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083039525 IErMin= 1 ErrMin= 9.72D-06
ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 6.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.82D-06 MaxDP=7.84D-05 OVMax= 9.78D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083087663 Delta-E= -0.000000048138 Rises=F Damp=F
DIIS: error= 1.03D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083087663 IErMin= 1 ErrMin= 9.72D-06
ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 6.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.211D+00 0.789D+00
Coeff: 0.211D+00 0.789D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.86D-07 MaxDP=4.04D-05 DE=-4.81D-08 OVMax= 1.37D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019083071766 Delta-E= 0.000000015897 Rises=F Damp=F
DIIS: error= 1.91D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083087663 IErMin= 1 ErrMin= 9.72D-06
ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.11D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.371D-01 0.588D+00 0.375D+00
Coeff: 0.371D-01 0.588D+00 0.375D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.73D-07 MaxDP=2.47D-05 DE= 1.59D-08 OVMax= 8.11D-05
Cycle 4 Pass 1 IDiag 1:
E= -232.019083098639 Delta-E= -0.000000026873 Rises=F Damp=F
DIIS: error= 3.77D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083098639 IErMin= 4 ErrMin= 3.77D-06
ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-10 BMatP= 1.11D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-01 0.312D+00 0.231D+00 0.447D+00
Coeff: 0.104D-01 0.312D+00 0.231D+00 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.29D-07 MaxDP=3.72D-06 DE=-2.69D-08 OVMax= 2.06D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019083099442 Delta-E= -0.000000000803 Rises=F Damp=F
DIIS: error= 1.23D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083099442 IErMin= 5 ErrMin= 1.23D-06
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 8.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.258D-03 0.104D+00 0.911D-01 0.315D+00 0.490D+00
Coeff: -0.258D-03 0.104D+00 0.911D-01 0.315D+00 0.490D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.98D-08 MaxDP=1.50D-06 DE=-8.03D-10 OVMax= 5.56D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019083099603 Delta-E= -0.000000000161 Rises=F Damp=F
DIIS: error= 9.09D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083099603 IErMin= 6 ErrMin= 9.09D-08
ErrMax= 9.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 1.58D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.372D-03 0.294D-01 0.285D-01 0.105D+00 0.184D+00 0.653D+00
Coeff: -0.372D-03 0.294D-01 0.285D-01 0.105D+00 0.184D+00 0.653D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.79D-09 MaxDP=1.40D-07 DE=-1.61D-10 OVMax= 5.84D-07
SCF Done: E(RPBE-PBE) = -232.019083100 A.U. after 6 cycles
NFock= 6 Conv=0.68D-08 -V/T= 2.0050
KE= 2.308736037052D+02 PE=-9.441989178089D+02 EE= 2.783682877301D+02
Leave Link 502 at Mon Aug 25 12:25:58 2025, MaxMem= 1703936000 cpu: 53.7 elap: 8.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88871 -9.88858 -9.88856 -9.88821 -9.88819
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67485 -0.67484 -0.54237
Alpha occ. eigenvalues -- -0.54233 -0.47139 -0.40915 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37369 -0.33136 -0.30083 -0.30080 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02452 0.05920 0.05923
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09838 0.10923 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19265 0.19267 0.21430
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23519 0.23521
Alpha virt. eigenvalues -- 0.29134 0.30231 0.30232 0.32492 0.32494
Alpha virt. eigenvalues -- 0.34410 0.37529 0.38252 0.38257 0.40575
Alpha virt. eigenvalues -- 0.40580 0.41506 0.42036 0.43481 0.44871
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60790 0.60796 0.62367 0.63165 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72437 0.72442 0.74351 0.78893
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99734
Alpha virt. eigenvalues -- 1.10974 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19457 1.22666
Alpha virt. eigenvalues -- 1.31405 1.32200 1.32461 1.39854 1.39857
Alpha virt. eigenvalues -- 1.41722 1.41724 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59908 1.60034 1.60034 1.60782
Alpha virt. eigenvalues -- 1.62415 1.62423 1.63325 1.63328 1.68964
Alpha virt. eigenvalues -- 1.77245 1.82818 1.82834 1.95439 1.95456
Alpha virt. eigenvalues -- 1.99770 2.00085 2.01010 2.01020 2.07676
Alpha virt. eigenvalues -- 2.07681 2.14667 2.15892 2.15894 2.23908
Alpha virt. eigenvalues -- 2.37476 2.41482 2.41490 2.47341 2.47350
Alpha virt. eigenvalues -- 2.47466 2.48565 2.50362 2.56341 2.56354
Alpha virt. eigenvalues -- 2.58595 2.58774 2.58779 2.59090 2.59100
Alpha virt. eigenvalues -- 2.66206 2.66891 2.66899 2.71778 2.72394
Alpha virt. eigenvalues -- 2.72414 2.75947 2.76013 2.76030 2.76910
Alpha virt. eigenvalues -- 2.76918 2.82066 2.92448 3.02193 3.02197
Alpha virt. eigenvalues -- 3.02802 3.02818 3.04456 3.04467 3.05544
Alpha virt. eigenvalues -- 3.05545 3.10551 3.12830 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16508 3.16524 3.22907 3.26418 3.27725
Alpha virt. eigenvalues -- 3.27734 3.31102 3.35718 3.36447 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42689 3.42692 3.50126 3.56278
Alpha virt. eigenvalues -- 3.56282 3.65529 3.65740 3.65752 3.70090
Alpha virt. eigenvalues -- 3.77637 3.89663 3.89690 3.95965 3.96461
Alpha virt. eigenvalues -- 3.96472 4.01032 4.09676 4.09679 4.10120
Alpha virt. eigenvalues -- 4.11969 4.11972 4.17215 4.17229 4.18723
Alpha virt. eigenvalues -- 4.18728 4.51752 4.54962 4.54964 4.55122
Alpha virt. eigenvalues -- 4.71432 4.71457 4.78445 4.78468 5.07352
Alpha virt. eigenvalues -- 5.07363 5.16920 5.18875 5.30119 5.51993
Alpha virt. eigenvalues -- 21.60781 22.24856 22.24882 22.33953 22.33979
Alpha virt. eigenvalues -- 22.74914
Electronic spatial extent (au): <R**2>= 460.9889
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= -0.0001 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9954 YY= -31.9927 ZZ= -39.7453
XY= 0.0008 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5824 YY= 2.5851 ZZ= -5.1675
XY= 0.0008 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0073 YYY= 0.0021 ZZZ= -0.0000 XYY= -0.0022
XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0011 YZZ= 0.0014
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9587 YYYY= -276.9375 ZZZZ= -47.0635 XXXY= -0.0050
XXXZ= -0.0001 YYYX= -0.0004 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3067 XXZZ= -64.2027 YYZZ= -64.2013
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0031
N-N= 2.029379432740D+02 E-N=-9.441989326174D+02 KE= 2.308736037052D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:25:58 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:25:58 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:25:58 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:26:04 2025, MaxMem= 1703936000 cpu: 49.7 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.54424348D-04-3.48057354D-05-6.34153098D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000184296 -0.000105474 -0.000000705
2 6 0.000008175 -0.000202151 0.000000711
3 6 -0.000168761 0.000132383 0.000000591
4 1 -0.000007227 0.000022913 0.000000142
5 1 0.000018218 -0.000020906 0.000000222
6 6 0.000125551 -0.000137663 -0.000001452
7 6 0.000073182 0.000190745 -0.000001597
8 1 -0.000022618 0.000014220 0.000000870
9 1 -0.000009557 -0.000018259 0.000000938
10 6 -0.000065466 -0.000102145 0.000001718
11 1 0.000210372 0.000213099 -0.000001151
12 1 0.000022427 0.000013239 -0.000000287
-------------------------------------------------------------------
Cartesian Forces: Max 0.000213099 RMS 0.000093696
Leave Link 716 at Mon Aug 25 12:26:04 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 11 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:26:04 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401736128 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:26:04 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:26:05 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:26:05 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 0.000045
Rot= 1.000000 0.000011 -0.000020 -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 Mon Aug 25 12:26:05 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083190630
DIIS: error= 1.11D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083190630 IErMin= 1 ErrMin= 1.11D-05
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 9.38D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083245066 Delta-E= -0.000000054437 Rises=F Damp=F
DIIS: error= 1.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083245066 IErMin= 2 ErrMin= 1.34D-06
ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-01 0.990D+00
Coeff: 0.101D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.01D-06 DE=-5.44D-08 OVMax= 6.05D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083245165 Delta-E= -0.000000000099 Rises=F Damp=F
DIIS: error= 1.22D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083245165 IErMin= 3 ErrMin= 1.22D-06
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.687D-03 0.408D+00 0.593D+00
Coeff: -0.687D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.32D-08 MaxDP=2.85D-06 DE=-9.87D-11 OVMax= 2.79D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083245254 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 2.69D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083245254 IErMin= 4 ErrMin= 2.69D-07
ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 8.58D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.565D-03 0.127D+00 0.249D+00 0.625D+00
Coeff: -0.565D-03 0.127D+00 0.249D+00 0.625D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=3.01D-07 DE=-8.94D-11 OVMax= 4.97D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083245258 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.91D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083245258 IErMin= 5 ErrMin= 1.91D-08
ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-14 BMatP= 3.56D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.115D-03 0.243D-01 0.564D-01 0.188D+00 0.731D+00
Coeff: -0.115D-03 0.243D-01 0.564D-01 0.188D+00 0.731D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.83D-09 MaxDP=6.20D-08 DE=-3.18D-12 OVMax= 1.63D-07
SCF Done: E(RPBE-PBE) = -232.019083245 A.U. after 5 cycles
NFock= 5 Conv=0.18D-08 -V/T= 2.0050
KE= 2.308742456428D+02 PE=-9.442039026509D+02 EE= 2.783704001500D+02
Leave Link 502 at Mon Aug 25 12:26:12 2025, MaxMem= 1703936000 cpu: 47.0 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65747 3.65750 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0018 YZ= -0.0010
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0018 YZ= -0.0010
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= -0.0019 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0038 XZZ= -0.0001 YZZ= -0.0001
YYZ= 0.0003 XYZ= 0.0027
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0064 YYYX= -0.0002 YYYZ= 0.0012 ZZZX= 0.0041
ZZZY= 0.0022 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= -0.0056 YYXZ= -0.0017 ZZXY= 0.0000
N-N= 2.029401736128D+02 E-N=-9.442039010118D+02 KE= 2.308742456428D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:26:12 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:26:13 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:26:13 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:26:19 2025, MaxMem= 1703936000 cpu: 49.9 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.12424930D-05 1.45785802D-05 2.41527879D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185905 -0.000103941 -0.000000014
2 6 0.000006023 -0.000191941 -0.000012355
3 6 -0.000174666 0.000134021 -0.000012478
4 1 -0.000004573 0.000024160 -0.000000467
5 1 0.000016662 -0.000021570 -0.000000386
6 6 0.000178194 -0.000118935 -0.000004118
7 6 0.000045176 0.000170881 -0.000004259
8 1 -0.000023276 0.000012244 0.000007261
9 1 -0.000008686 -0.000019842 0.000007333
10 6 0.000145085 0.000115138 0.000061487
11 1 -0.000016622 -0.000013248 -0.000044433
12 1 0.000022588 0.000013034 0.000002431
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191941 RMS 0.000083668
Leave Link 716 at Mon Aug 25 12:26:19 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 11 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:26:19 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401737877 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:26:19 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:26:19 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:26:19 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000000 -0.000045
Rot= 1.000000 -0.000011 0.000020 -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 Mon Aug 25 12:26:19 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083194953
DIIS: error= 1.11D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083194953 IErMin= 1 ErrMin= 1.11D-05
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 9.38D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083249389 Delta-E= -0.000000054436 Rises=F Damp=F
DIIS: error= 1.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083249389 IErMin= 2 ErrMin= 1.34D-06
ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.02D-06 DE=-5.44D-08 OVMax= 6.05D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083249488 Delta-E= -0.000000000099 Rises=F Damp=F
DIIS: error= 1.23D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083249488 IErMin= 3 ErrMin= 1.23D-06
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.686D-03 0.408D+00 0.593D+00
Coeff: -0.686D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.33D-08 MaxDP=2.86D-06 DE=-9.90D-11 OVMax= 2.79D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083249581 Delta-E= -0.000000000093 Rises=F Damp=F
DIIS: error= 2.69D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083249581 IErMin= 4 ErrMin= 2.69D-07
ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 8.61D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.565D-03 0.127D+00 0.249D+00 0.625D+00
Coeff: -0.565D-03 0.127D+00 0.249D+00 0.625D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=3.01D-07 DE=-9.26D-11 OVMax= 4.98D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083249587 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 1.90D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083249587 IErMin= 5 ErrMin= 1.90D-08
ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-14 BMatP= 3.56D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.118D-03 0.249D-01 0.575D-01 0.191D+00 0.726D+00
Coeff: -0.118D-03 0.249D-01 0.575D-01 0.191D+00 0.726D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.85D-09 MaxDP=6.15D-08 DE=-6.37D-12 OVMax= 1.74D-07
SCF Done: E(RPBE-PBE) = -232.019083250 A.U. after 5 cycles
NFock= 5 Conv=0.18D-08 -V/T= 2.0050
KE= 2.308742456888D+02 PE=-9.442039030904D+02 EE= 2.783704003643D+02
Leave Link 502 at Mon Aug 25 12:26:27 2025, MaxMem= 1703936000 cpu: 46.8 elap: 7.5
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65747 3.65750 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0018 YZ= 0.0010
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0018 YZ= 0.0010
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0003 YYY= 0.0004 ZZZ= 0.0019 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0037 XZZ= -0.0001 YZZ= -0.0001
YYZ= -0.0007 XYZ= -0.0023
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0062 YYYX= -0.0002 YYYZ= -0.0009 ZZZX= -0.0041
ZZZY= -0.0022 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= 0.0053 YYXZ= 0.0017 ZZXY= 0.0000
N-N= 2.029401737877D+02 E-N=-9.442039013963D+02 KE= 2.308742456888D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:26:27 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:26:27 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:26:27 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:26:33 2025, MaxMem= 1703936000 cpu: 49.9 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.12236978D-05 1.45642901D-05-2.54213014D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185905 -0.000103942 -0.000001397
2 6 0.000006023 -0.000191941 0.000013777
3 6 -0.000174666 0.000134021 0.000013659
4 1 -0.000004573 0.000024160 0.000000751
5 1 0.000016662 -0.000021570 0.000000831
6 6 0.000178194 -0.000118935 0.000001212
7 6 0.000045176 0.000170881 0.000001067
8 1 -0.000023276 0.000012243 -0.000005521
9 1 -0.000008686 -0.000019842 -0.000005457
10 6 0.000145109 0.000115151 -0.000058062
11 1 -0.000016645 -0.000013260 0.000042143
12 1 0.000022588 0.000013033 -0.000003004
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191941 RMS 0.000083568
Leave Link 716 at Mon Aug 25 12:26:34 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 11 IXYZ=3 step-down number 1
Finish atom 11 at Mon Aug 25 12:26:34 2025
Leave Link 106 at Mon Aug 25 12:26:34 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9360784579 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:26:34 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:26:34 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:26:34 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000045 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 0.000006 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:26:34 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082720521
DIIS: error= 1.86D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082720521 IErMin= 1 ErrMin= 1.86D-05
ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.99D-06 MaxDP=6.44D-05 OVMax= 1.49D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082801977 Delta-E= -0.000000081455 Rises=F Damp=F
DIIS: error= 2.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082801977 IErMin= 1 ErrMin= 1.86D-05
ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 1.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.282D+00 0.718D+00
Coeff: 0.282D+00 0.718D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.26D-06 MaxDP=6.75D-05 DE=-8.15D-08 OVMax= 2.35D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082776480 Delta-E= 0.000000025497 Rises=F Damp=F
DIIS: error= 3.45D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082801977 IErMin= 1 ErrMin= 1.86D-05
ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 3.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.583D-01 0.543D+00 0.399D+00
Coeff: 0.583D-01 0.543D+00 0.399D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.87D-07 MaxDP=3.90D-05 DE= 2.55D-08 OVMax= 1.47D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082837293 Delta-E= -0.000000060814 Rises=F Damp=F
DIIS: error= 7.33D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082837293 IErMin= 4 ErrMin= 7.33D-06
ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 3.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-01 0.288D+00 0.248D+00 0.446D+00
Coeff: 0.186D-01 0.288D+00 0.248D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.15D-07 MaxDP=6.44D-06 DE=-6.08D-08 OVMax= 3.45D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082839526 Delta-E= -0.000000002233 Rises=F Damp=F
DIIS: error= 2.61D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082839526 IErMin= 5 ErrMin= 2.61D-06
ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 2.31D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.756D-04 0.862D-01 0.918D-01 0.316D+00 0.506D+00
Coeff: 0.756D-04 0.862D-01 0.918D-01 0.316D+00 0.506D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.84D-08 MaxDP=2.35D-06 DE=-2.23D-09 OVMax= 9.92D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019082839999 Delta-E= -0.000000000472 Rises=F Damp=F
DIIS: error= 2.37D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082839999 IErMin= 6 ErrMin= 2.37D-07
ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 4.46D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.482D-03 0.236D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Coeff: -0.482D-03 0.236D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=2.35D-07 DE=-4.72D-10 OVMax= 1.27D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082839999 Delta-E= -0.000000000000 Rises=F Damp=F
DIIS: error= 8.22D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082839999 IErMin= 7 ErrMin= 8.22D-08
ErrMax= 8.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.99D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.287D-03 0.931D-02 0.123D-01 0.471D-01 0.877D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.287D-03 0.931D-02 0.123D-01 0.471D-01 0.877D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.31D-09 MaxDP=1.36D-07 DE=-2.84D-13 OVMax= 4.16D-07
SCF Done: E(RPBE-PBE) = -232.019082840 A.U. after 7 cycles
NFock= 7 Conv=0.33D-08 -V/T= 2.0050
KE= 2.308730645087D+02 PE=-9.441947746937D+02 EE= 2.783665488871D+02
Leave Link 502 at Mon Aug 25 12:26:44 2025, MaxMem= 1703936000 cpu: 60.5 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88872 -9.88859 -9.88857 -9.88822 -9.88820
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67486 -0.67483 -0.54237
Alpha occ. eigenvalues -- -0.54232 -0.47138 -0.40914 -0.39846 -0.37372
Alpha occ. eigenvalues -- -0.37368 -0.33136 -0.30083 -0.30079 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02450 0.05918 0.05922
Alpha virt. eigenvalues -- 0.08583 0.08586 0.09838 0.10921 0.13259
Alpha virt. eigenvalues -- 0.18623 0.19075 0.19264 0.19266 0.21430
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22756 0.23518 0.23521
Alpha virt. eigenvalues -- 0.29133 0.30231 0.30231 0.32491 0.32493
Alpha virt. eigenvalues -- 0.34408 0.37529 0.38248 0.38257 0.40574
Alpha virt. eigenvalues -- 0.40579 0.41506 0.42036 0.43480 0.44868
Alpha virt. eigenvalues -- 0.44874 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60788 0.60795 0.62367 0.63165 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72434 0.72441 0.74349 0.78893
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85449 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99733
Alpha virt. eigenvalues -- 1.10974 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16294 1.16296 1.19452 1.19457 1.22667
Alpha virt. eigenvalues -- 1.31404 1.32200 1.32460 1.39854 1.39859
Alpha virt. eigenvalues -- 1.41720 1.41724 1.42532 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59909 1.60034 1.60034 1.60778
Alpha virt. eigenvalues -- 1.62412 1.62423 1.63324 1.63328 1.68962
Alpha virt. eigenvalues -- 1.77243 1.82807 1.82833 1.95426 1.95455
Alpha virt. eigenvalues -- 1.99764 2.00083 2.01010 2.01018 2.07676
Alpha virt. eigenvalues -- 2.07679 2.14666 2.15889 2.15893 2.23908
Alpha virt. eigenvalues -- 2.37468 2.41481 2.41488 2.47335 2.47348
Alpha virt. eigenvalues -- 2.47463 2.48566 2.50363 2.56331 2.56352
Alpha virt. eigenvalues -- 2.58588 2.58769 2.58775 2.59090 2.59097
Alpha virt. eigenvalues -- 2.66204 2.66892 2.66901 2.71775 2.72391
Alpha virt. eigenvalues -- 2.72411 2.75944 2.76000 2.76027 2.76910
Alpha virt. eigenvalues -- 2.76917 2.82064 2.92444 3.02193 3.02200
Alpha virt. eigenvalues -- 3.02806 3.02815 3.04446 3.04467 3.05543
Alpha virt. eigenvalues -- 3.05546 3.10548 3.12823 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16509 3.16518 3.22910 3.26418 3.27719
Alpha virt. eigenvalues -- 3.27734 3.31108 3.35713 3.36447 3.36448
Alpha virt. eigenvalues -- 3.40983 3.42689 3.42692 3.50118 3.56278
Alpha virt. eigenvalues -- 3.56285 3.65525 3.65739 3.65748 3.70090
Alpha virt. eigenvalues -- 3.77628 3.89647 3.89688 3.95961 3.96454
Alpha virt. eigenvalues -- 3.96472 4.01026 4.09676 4.09679 4.10117
Alpha virt. eigenvalues -- 4.11967 4.11973 4.17211 4.17225 4.18722
Alpha virt. eigenvalues -- 4.18726 4.51752 4.54960 4.54965 4.55120
Alpha virt. eigenvalues -- 4.71412 4.71455 4.78442 4.78466 5.07342
Alpha virt. eigenvalues -- 5.07357 5.16912 5.18876 5.30112 5.51984
Alpha virt. eigenvalues -- 21.60770 22.24841 22.24880 22.33934 22.33975
Alpha virt. eigenvalues -- 22.74896
Electronic spatial extent (au): <R**2>= 460.9967
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= -0.0003 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9932 YY= -31.9953 ZZ= -39.7457
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5848 YY= 2.5828 ZZ= -5.1676
XY= -0.0010 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0030 YYY= -0.0032 ZZZ= -0.0000 XYY= -0.0034
XXY= -0.0006 XXZ= 0.0000 XZZ= -0.0031 YZZ= -0.0012
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9518 YYYY= -276.9393 ZZZZ= -47.0641 XXXY= -0.0058
XXXZ= -0.0001 YYYX= -0.0121 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3190 XXZZ= -64.2082 YYZZ= -64.2003
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0037
N-N= 2.029360784579D+02 E-N=-9.441947670183D+02 KE= 2.308730645087D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:26:44 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:26:44 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:26:44 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:26:51 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.04408526D-04-1.20111882D-04-6.34048574D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000302976 0.000106280 -0.000000702
2 6 0.000040677 -0.000164279 0.000000711
3 6 -0.000178604 0.000131000 0.000000590
4 1 -0.000006408 0.000023752 0.000000142
5 1 0.000015202 -0.000020944 0.000000222
6 6 0.000183282 -0.000126807 -0.000001453
7 6 0.000041517 0.000170703 -0.000001596
8 1 -0.000021349 0.000013694 0.000000870
9 1 -0.000008631 -0.000020220 0.000000938
10 6 0.000144785 0.000113686 0.000001713
11 1 -0.000016756 -0.000013164 -0.000001145
12 1 -0.000496692 -0.000213700 -0.000000291
-------------------------------------------------------------------
Cartesian Forces: Max 0.000496692 RMS 0.000128068
Leave Link 716 at Mon Aug 25 12:26:51 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 12 IXYZ=1 step-up number 1
Leave Link 106 at Mon Aug 25 12:26:51 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9442762966 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:26:51 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:26:51 2025, MaxMem= 1703936000 cpu: 1.2 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:26:51 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000045 -0.000000 -0.000000
Rot= 1.000000 -0.000000 0.000000 -0.000006 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:26:51 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082633471
DIIS: error= 1.98D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082633471 IErMin= 1 ErrMin= 1.98D-05
ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.00D-06 MaxDP=6.42D-05 OVMax= 1.55D-04
Cycle 2 Pass 1 IDiag 1:
E= -232.019082714981 Delta-E= -0.000000081510 Rises=F Damp=F
DIIS: error= 2.06D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019082714981 IErMin= 1 ErrMin= 1.98D-05
ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 1.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.282D+00 0.718D+00
Coeff: 0.282D+00 0.718D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.26D-06 MaxDP=6.76D-05 DE=-8.15D-08 OVMax= 2.32D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019082689597 Delta-E= 0.000000025385 Rises=F Damp=F
DIIS: error= 3.31D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019082714981 IErMin= 1 ErrMin= 1.98D-05
ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 3.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.585D-01 0.542D+00 0.400D+00
Coeff: 0.585D-01 0.542D+00 0.400D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=8.87D-07 MaxDP=3.90D-05 DE= 2.54D-08 OVMax= 1.44D-04
Cycle 4 Pass 1 IDiag 1:
E= -232.019082750445 Delta-E= -0.000000060848 Rises=F Damp=F
DIIS: error= 6.98D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019082750445 IErMin= 4 ErrMin= 6.98D-06
ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 3.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.187D-01 0.287D+00 0.248D+00 0.446D+00
Coeff: 0.187D-01 0.287D+00 0.248D+00 0.446D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.15D-07 MaxDP=6.46D-06 DE=-6.08D-08 OVMax= 3.57D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019082752685 Delta-E= -0.000000002240 Rises=F Damp=F
DIIS: error= 2.52D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019082752685 IErMin= 5 ErrMin= 2.52D-06
ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 2.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.876D-04 0.860D-01 0.919D-01 0.316D+00 0.506D+00
Coeff: 0.876D-04 0.860D-01 0.919D-01 0.316D+00 0.506D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.86D-08 MaxDP=2.35D-06 DE=-2.24D-09 OVMax= 1.11D-05
Cycle 6 Pass 1 IDiag 1:
E= -232.019082753150 Delta-E= -0.000000000466 Rises=F Damp=F
DIIS: error= 2.29D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019082753150 IErMin= 6 ErrMin= 2.29D-07
ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 4.49D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.479D-03 0.235D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Coeff: -0.479D-03 0.235D-01 0.287D-01 0.106D+00 0.193D+00 0.650D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=2.36D-07 DE=-4.66D-10 OVMax= 1.41D-06
Cycle 7 Pass 1 IDiag 1:
E= -232.019082753152 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 8.16D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -232.019082753152 IErMin= 7 ErrMin= 8.16D-08
ErrMax= 8.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.99D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.287D-03 0.929D-02 0.123D-01 0.472D-01 0.877D-01 0.411D+00
Coeff-Com: 0.433D+00
Coeff: -0.287D-03 0.929D-02 0.123D-01 0.472D-01 0.877D-01 0.411D+00
Coeff: 0.433D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.31D-09 MaxDP=1.37D-07 DE=-1.71D-12 OVMax= 4.27D-07
SCF Done: E(RPBE-PBE) = -232.019082753 A.U. after 7 cycles
NFock= 7 Conv=0.33D-08 -V/T= 2.0050
KE= 2.308754310997D+02 PE=-9.442130452599D+02 EE= 2.783742551105D+02
Leave Link 502 at Mon Aug 25 12:27:01 2025, MaxMem= 1703936000 cpu: 60.8 elap: 9.9
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88855 -9.88853 -9.88818 -9.88816
Alpha occ. eigenvalues -- -9.88799 -0.77691 -0.67487 -0.67484 -0.54240
Alpha occ. eigenvalues -- -0.54235 -0.47142 -0.40921 -0.39845 -0.37375
Alpha occ. eigenvalues -- -0.37370 -0.33135 -0.30084 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04274 0.02457 0.05923 0.05927
Alpha virt. eigenvalues -- 0.08586 0.08589 0.09838 0.10927 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19267 0.19269 0.21431
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23521 0.23523
Alpha virt. eigenvalues -- 0.29140 0.30231 0.30232 0.32493 0.32496
Alpha virt. eigenvalues -- 0.34418 0.37530 0.38257 0.38265 0.40579
Alpha virt. eigenvalues -- 0.40585 0.41508 0.42037 0.43483 0.44875
Alpha virt. eigenvalues -- 0.44881 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60801 0.62367 0.63168 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72448 0.74358 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85458 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97056 0.99733 0.99735
Alpha virt. eigenvalues -- 1.10977 1.12077 1.12078 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19456 1.22662
Alpha virt. eigenvalues -- 1.31409 1.32202 1.32463 1.39851 1.39856
Alpha virt. eigenvalues -- 1.41724 1.41727 1.42532 1.42541 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59906 1.60035 1.60035 1.60794
Alpha virt. eigenvalues -- 1.62418 1.62429 1.63325 1.63330 1.68969
Alpha virt. eigenvalues -- 1.77249 1.82833 1.82857 1.95456 1.95484
Alpha virt. eigenvalues -- 1.99789 2.00091 2.01014 2.01020 2.07681
Alpha virt. eigenvalues -- 2.07685 2.14670 2.15897 2.15900 2.23909
Alpha virt. eigenvalues -- 2.37506 2.41488 2.41494 2.47354 2.47368
Alpha virt. eigenvalues -- 2.47478 2.48562 2.50359 2.56357 2.56376
Alpha virt. eigenvalues -- 2.58616 2.58789 2.58796 2.59095 2.59101
Alpha virt. eigenvalues -- 2.66211 2.66886 2.66894 2.71787 2.72404
Alpha virt. eigenvalues -- 2.72424 2.75952 2.76035 2.76065 2.76914
Alpha virt. eigenvalues -- 2.76919 2.82072 2.92461 3.02187 3.02194
Alpha virt. eigenvalues -- 3.02803 3.02812 3.04468 3.04489 3.05541
Alpha virt. eigenvalues -- 3.05543 3.10562 3.12838 3.12854 3.16041
Alpha virt. eigenvalues -- 3.16516 3.16529 3.22897 3.26418 3.27734
Alpha virt. eigenvalues -- 3.27748 3.31079 3.35734 3.36449 3.36451
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42690 3.50156 3.56273
Alpha virt. eigenvalues -- 3.56278 3.65541 3.65746 3.65758 3.70089
Alpha virt. eigenvalues -- 3.77670 3.89687 3.89728 3.95979 3.96470
Alpha virt. eigenvalues -- 3.96487 4.01051 4.09676 4.09679 4.10129
Alpha virt. eigenvalues -- 4.11969 4.11974 4.17230 4.17244 4.18728
Alpha virt. eigenvalues -- 4.18731 4.51752 4.54965 4.54965 4.55127
Alpha virt. eigenvalues -- 4.71460 4.71503 4.78458 4.78472 5.07380
Alpha virt. eigenvalues -- 5.07394 5.16950 5.18870 5.30141 5.52022
Alpha virt. eigenvalues -- 21.60819 22.24881 22.24917 22.33981 22.34026
Alpha virt. eigenvalues -- 22.74977
Electronic spatial extent (au): <R**2>= 460.9627
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= 0.0004 Z= -0.0000 Tot= 0.0005
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9935 YY= -31.9931 ZZ= -39.7439
XY= 0.0009 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5833 YY= 2.5838 ZZ= -5.1671
XY= 0.0009 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0035 YYY= 0.0039 ZZZ= -0.0000 XYY= 0.0044
XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0029 YZZ= 0.0011
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9123 YYYY= -276.9266 ZZZZ= -47.0617 XXXY= 0.0046
XXXZ= -0.0001 YYYX= 0.0117 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3028 XXZZ= -64.1915 YYZZ= -64.1973
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0037
N-N= 2.029442762966D+02 E-N=-9.442130528712D+02 KE= 2.308754310997D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:27:01 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:27:01 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:27:01 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:27:08 2025, MaxMem= 1703936000 cpu: 50.3 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.43549991D-04 1.48236179D-04-6.33555112D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000677057 -0.000315780 -0.000000709
2 6 -0.000028707 -0.000219621 0.000000711
3 6 -0.000170641 0.000137065 0.000000590
4 1 -0.000002729 0.000024579 0.000000142
5 1 0.000018130 -0.000022206 0.000000222
6 6 0.000173059 -0.000111131 -0.000001453
7 6 0.000048758 0.000171085 -0.000001596
8 1 -0.000025184 0.000010789 0.000000870
9 1 -0.000008731 -0.000019477 0.000000938
10 6 0.000145835 0.000116879 0.000001713
11 1 -0.000016907 -0.000013565 -0.000001145
12 1 0.000544173 0.000241383 -0.000000283
-------------------------------------------------------------------
Cartesian Forces: Max 0.000677057 RMS 0.000176499
Leave Link 716 at Mon Aug 25 12:27:08 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 12 IXYZ=1 step-down number 1
Leave Link 106 at Mon Aug 25 12:27:08 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9379431741 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:27:08 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:27:08 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:27:08 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000045 0.000000
Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= -0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:27:08 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083038878
DIIS: error= 9.72D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083038878 IErMin= 1 ErrMin= 9.72D-06
ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 6.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.82D-06 MaxDP=7.84D-05 OVMax= 9.78D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083087002 Delta-E= -0.000000048124 Rises=F Damp=F
DIIS: error= 1.03D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083087002 IErMin= 1 ErrMin= 9.72D-06
ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 6.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.212D+00 0.788D+00
Coeff: 0.212D+00 0.788D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.87D-07 MaxDP=4.04D-05 DE=-4.81D-08 OVMax= 1.37D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019083071084 Delta-E= 0.000000015919 Rises=F Damp=F
DIIS: error= 1.92D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083087002 IErMin= 1 ErrMin= 9.72D-06
ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.12D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.371D-01 0.588D+00 0.375D+00
Coeff: 0.371D-01 0.588D+00 0.375D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.74D-07 MaxDP=2.48D-05 DE= 1.59D-08 OVMax= 8.12D-05
Cycle 4 Pass 1 IDiag 1:
E= -232.019083098006 Delta-E= -0.000000026922 Rises=F Damp=F
DIIS: error= 3.78D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083098006 IErMin= 4 ErrMin= 3.78D-06
ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 1.12D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-01 0.312D+00 0.231D+00 0.447D+00
Coeff: 0.104D-01 0.312D+00 0.231D+00 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.29D-07 MaxDP=3.73D-06 DE=-2.69D-08 OVMax= 2.06D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019083098809 Delta-E= -0.000000000803 Rises=F Damp=F
DIIS: error= 1.23D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083098809 IErMin= 5 ErrMin= 1.23D-06
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 8.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.258D-03 0.104D+00 0.911D-01 0.315D+00 0.490D+00
Coeff: -0.258D-03 0.104D+00 0.911D-01 0.315D+00 0.490D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.98D-08 MaxDP=1.50D-06 DE=-8.03D-10 OVMax= 5.56D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019083098971 Delta-E= -0.000000000162 Rises=F Damp=F
DIIS: error= 9.09D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083098971 IErMin= 6 ErrMin= 9.09D-08
ErrMax= 9.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 1.58D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.372D-03 0.294D-01 0.285D-01 0.105D+00 0.184D+00 0.653D+00
Coeff: -0.372D-03 0.294D-01 0.285D-01 0.105D+00 0.184D+00 0.653D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.80D-09 MaxDP=1.40D-07 DE=-1.62D-10 OVMax= 5.84D-07
SCF Done: E(RPBE-PBE) = -232.019083099 A.U. after 6 cycles
NFock= 6 Conv=0.68D-08 -V/T= 2.0050
KE= 2.308736036541D+02 PE=-9.441989175610D+02 EE= 2.783682876338D+02
Leave Link 502 at Mon Aug 25 12:27:17 2025, MaxMem= 1703936000 cpu: 53.7 elap: 8.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88871 -9.88858 -9.88856 -9.88821 -9.88819
Alpha occ. eigenvalues -- -9.88803 -0.77691 -0.67485 -0.67484 -0.54237
Alpha occ. eigenvalues -- -0.54233 -0.47139 -0.40915 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37369 -0.33136 -0.30083 -0.30080 -0.23116
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04276 -0.04275 0.02452 0.05920 0.05923
Alpha virt. eigenvalues -- 0.08584 0.08587 0.09838 0.10923 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19265 0.19267 0.21430
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23519 0.23521
Alpha virt. eigenvalues -- 0.29134 0.30231 0.30232 0.32492 0.32494
Alpha virt. eigenvalues -- 0.34410 0.37529 0.38252 0.38257 0.40575
Alpha virt. eigenvalues -- 0.40580 0.41506 0.42036 0.43481 0.44871
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47060 0.47061 0.60301
Alpha virt. eigenvalues -- 0.60790 0.60796 0.62367 0.63165 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72437 0.72442 0.74351 0.78893
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85451 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99734
Alpha virt. eigenvalues -- 1.10974 1.12077 1.12078 1.15397 1.15400
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19451 1.19457 1.22666
Alpha virt. eigenvalues -- 1.31405 1.32200 1.32461 1.39854 1.39857
Alpha virt. eigenvalues -- 1.41722 1.41724 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59908 1.60034 1.60034 1.60782
Alpha virt. eigenvalues -- 1.62415 1.62423 1.63325 1.63328 1.68964
Alpha virt. eigenvalues -- 1.77245 1.82818 1.82834 1.95439 1.95456
Alpha virt. eigenvalues -- 1.99770 2.00085 2.01010 2.01020 2.07676
Alpha virt. eigenvalues -- 2.07681 2.14667 2.15892 2.15894 2.23908
Alpha virt. eigenvalues -- 2.37476 2.41482 2.41491 2.47341 2.47350
Alpha virt. eigenvalues -- 2.47466 2.48565 2.50362 2.56341 2.56354
Alpha virt. eigenvalues -- 2.58595 2.58774 2.58779 2.59090 2.59100
Alpha virt. eigenvalues -- 2.66206 2.66891 2.66899 2.71778 2.72394
Alpha virt. eigenvalues -- 2.72414 2.75947 2.76012 2.76030 2.76910
Alpha virt. eigenvalues -- 2.76918 2.82066 2.92448 3.02193 3.02197
Alpha virt. eigenvalues -- 3.02802 3.02818 3.04456 3.04467 3.05544
Alpha virt. eigenvalues -- 3.05545 3.10551 3.12830 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16508 3.16524 3.22907 3.26418 3.27725
Alpha virt. eigenvalues -- 3.27734 3.31102 3.35718 3.36447 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42689 3.42692 3.50126 3.56278
Alpha virt. eigenvalues -- 3.56282 3.65529 3.65740 3.65752 3.70090
Alpha virt. eigenvalues -- 3.77637 3.89663 3.89690 3.95965 3.96461
Alpha virt. eigenvalues -- 3.96472 4.01032 4.09676 4.09679 4.10120
Alpha virt. eigenvalues -- 4.11969 4.11972 4.17215 4.17229 4.18723
Alpha virt. eigenvalues -- 4.18728 4.51752 4.54962 4.54964 4.55122
Alpha virt. eigenvalues -- 4.71432 4.71457 4.78445 4.78468 5.07352
Alpha virt. eigenvalues -- 5.07363 5.16920 5.18875 5.30119 5.51993
Alpha virt. eigenvalues -- 21.60781 22.24856 22.24882 22.33953 22.33979
Alpha virt. eigenvalues -- 22.74914
Electronic spatial extent (au): <R**2>= 460.9889
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= 0.0002 Z= -0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9954 YY= -31.9927 ZZ= -39.7453
XY= 0.0008 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5824 YY= 2.5851 ZZ= -5.1675
XY= 0.0008 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0068 YYY= -0.0014 ZZZ= -0.0000 XYY= 0.0032
XXY= 0.0003 XXZ= 0.0000 XZZ= -0.0012 YZZ= -0.0015
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9587 YYYY= -276.9375 ZZZZ= -47.0635 XXXY= -0.0050
XXXZ= -0.0001 YYYX= -0.0004 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3067 XXZZ= -64.2027 YYZZ= -64.2013
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.0031
N-N= 2.029379431741D+02 E-N=-9.441989323762D+02 KE= 2.308736036541D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:27:17 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:27:17 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:27:17 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:27:23 2025, MaxMem= 1703936000 cpu: 49.7 elap: 6.2
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole =-1.14539533D-04 6.32838520D-05-6.34003982D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000024912 0.000113511 -0.000000703
2 6 -0.000022037 -0.000211794 0.000000711
3 6 -0.000122031 0.000152706 0.000000591
4 1 -0.000003696 0.000022575 0.000000142
5 1 0.000016020 -0.000023552 0.000000222
6 6 0.000172283 -0.000117336 -0.000001453
7 6 0.000042970 0.000181100 -0.000001596
8 1 -0.000024816 0.000011574 0.000000870
9 1 -0.000006027 -0.000018597 0.000000938
10 6 0.000143715 0.000116821 0.000001713
11 1 -0.000016662 -0.000013565 -0.000001145
12 1 -0.000204631 -0.000213443 -0.000000289
-------------------------------------------------------------------
Cartesian Forces: Max 0.000213443 RMS 0.000091260
Leave Link 716 at Mon Aug 25 12:27:23 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 12 IXYZ=2 step-up number 1
Leave Link 106 at Mon Aug 25 12:27:23 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9424069814 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:27:24 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:27:24 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:27:24 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000045 -0.000000
Rot= 1.000000 -0.000000 0.000000 0.000010 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Mon Aug 25 12:27:24 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019082989593
DIIS: error= 9.43D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019082989593 IErMin= 1 ErrMin= 9.43D-06
ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 6.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=3.82D-06 MaxDP=7.84D-05 OVMax= 9.47D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083037742 Delta-E= -0.000000048149 Rises=F Damp=F
DIIS: error= 1.05D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083037742 IErMin= 1 ErrMin= 9.43D-06
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 6.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.212D+00 0.788D+00
Coeff: 0.212D+00 0.788D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.86D-07 MaxDP=4.04D-05 DE=-4.81D-08 OVMax= 1.43D-04
Cycle 3 Pass 1 IDiag 1:
E= -232.019083021869 Delta-E= 0.000000015873 Rises=F Damp=F
DIIS: error= 1.95D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -232.019083037742 IErMin= 1 ErrMin= 9.43D-06
ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.12D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.371D-01 0.588D+00 0.375D+00
Coeff: 0.371D-01 0.588D+00 0.375D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=5.73D-07 MaxDP=2.47D-05 DE= 1.59D-08 OVMax= 9.33D-05
Cycle 4 Pass 1 IDiag 1:
E= -232.019083048737 Delta-E= -0.000000026868 Rises=F Damp=F
DIIS: error= 3.80D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083048737 IErMin= 4 ErrMin= 3.80D-06
ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 1.12D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-01 0.312D+00 0.231D+00 0.447D+00
Coeff: 0.104D-01 0.312D+00 0.231D+00 0.447D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.29D-07 MaxDP=3.73D-06 DE=-2.69D-08 OVMax= 2.04D-05
Cycle 5 Pass 1 IDiag 1:
E= -232.019083049534 Delta-E= -0.000000000797 Rises=F Damp=F
DIIS: error= 1.27D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083049534 IErMin= 5 ErrMin= 1.27D-06
ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 8.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-03 0.104D+00 0.912D-01 0.316D+00 0.490D+00
Coeff: -0.256D-03 0.104D+00 0.912D-01 0.316D+00 0.490D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.99D-08 MaxDP=1.50D-06 DE=-7.97D-10 OVMax= 6.28D-06
Cycle 6 Pass 1 IDiag 1:
E= -232.019083049704 Delta-E= -0.000000000171 Rises=F Damp=F
DIIS: error= 9.42D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -232.019083049704 IErMin= 6 ErrMin= 9.42D-08
ErrMax= 9.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.58D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.371D-03 0.293D-01 0.284D-01 0.105D+00 0.183D+00 0.655D+00
Coeff: -0.371D-03 0.293D-01 0.284D-01 0.105D+00 0.183D+00 0.655D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.77D-09 MaxDP=1.39D-07 DE=-1.71D-10 OVMax= 7.60D-07
SCF Done: E(RPBE-PBE) = -232.019083050 A.U. after 6 cycles
NFock= 6 Conv=0.68D-08 -V/T= 2.0050
KE= 2.308748893892D+02 PE=-9.442088922454D+02 EE= 2.783725128251D+02
Leave Link 502 at Mon Aug 25 12:27:33 2025, MaxMem= 1703936000 cpu: 53.7 elap: 8.7
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88868 -9.88856 -9.88854 -9.88819 -9.88817
Alpha occ. eigenvalues -- -9.88800 -0.77691 -0.67486 -0.67484 -0.54238
Alpha occ. eigenvalues -- -0.54235 -0.47141 -0.40919 -0.39846 -0.37373
Alpha occ. eigenvalues -- -0.37371 -0.33135 -0.30085 -0.30080 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02456 0.05923 0.05925
Alpha virt. eigenvalues -- 0.08585 0.08589 0.09838 0.10926 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19076 0.19266 0.19269 0.21431
Alpha virt. eigenvalues -- 0.21433 0.22757 0.22757 0.23519 0.23524
Alpha virt. eigenvalues -- 0.29139 0.30231 0.30232 0.32493 0.32495
Alpha virt. eigenvalues -- 0.34416 0.37530 0.38257 0.38262 0.40578
Alpha virt. eigenvalues -- 0.40583 0.41508 0.42037 0.43482 0.44874
Alpha virt. eigenvalues -- 0.44879 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60794 0.60799 0.62367 0.63167 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72446 0.74356 0.78894
Alpha virt. eigenvalues -- 0.78896 0.80646 0.84643 0.85456 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99732 0.99735
Alpha virt. eigenvalues -- 1.10976 1.12077 1.12078 1.15397 1.15401
Alpha virt. eigenvalues -- 1.16294 1.16297 1.19451 1.19457 1.22663
Alpha virt. eigenvalues -- 1.31408 1.32201 1.32463 1.39853 1.39856
Alpha virt. eigenvalues -- 1.41724 1.41726 1.42534 1.42539 1.53871
Alpha virt. eigenvalues -- 1.55709 1.59907 1.60034 1.60035 1.60790
Alpha virt. eigenvalues -- 1.62418 1.62426 1.63325 1.63329 1.68968
Alpha virt. eigenvalues -- 1.77247 1.82831 1.82848 1.95455 1.95472
Alpha virt. eigenvalues -- 1.99783 2.00089 2.01010 2.01023 2.07682
Alpha virt. eigenvalues -- 2.07682 2.14669 2.15895 2.15898 2.23909
Alpha virt. eigenvalues -- 2.37497 2.41485 2.41495 2.47352 2.47361
Alpha virt. eigenvalues -- 2.47474 2.48563 2.50360 2.56354 2.56368
Alpha virt. eigenvalues -- 2.58610 2.58784 2.58792 2.59092 2.59103
Alpha virt. eigenvalues -- 2.66210 2.66886 2.66897 2.71784 2.72400
Alpha virt. eigenvalues -- 2.72422 2.75951 2.76031 2.76051 2.76910
Alpha virt. eigenvalues -- 2.76921 2.82070 2.92457 3.02190 3.02194
Alpha virt. eigenvalues -- 3.02801 3.02816 3.04468 3.04479 3.05542
Alpha virt. eigenvalues -- 3.05544 3.10558 3.12838 3.12848 3.16041
Alpha virt. eigenvalues -- 3.16514 3.16527 3.22900 3.26418 3.27734
Alpha virt. eigenvalues -- 3.27741 3.31086 3.35730 3.36449 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42688 3.42691 3.50147 3.56275
Alpha virt. eigenvalues -- 3.56279 3.65537 3.65745 3.65755 3.70089
Alpha virt. eigenvalues -- 3.77661 3.89685 3.89712 3.95975 3.96470
Alpha virt. eigenvalues -- 3.96480 4.01045 4.09677 4.09679 4.10127
Alpha virt. eigenvalues -- 4.11967 4.11975 4.17228 4.17237 4.18726
Alpha virt. eigenvalues -- 4.18729 4.51752 4.54961 4.54968 4.55125
Alpha virt. eigenvalues -- 4.71458 4.71483 4.78446 4.78479 5.07373
Alpha virt. eigenvalues -- 5.07384 5.16941 5.18872 5.30135 5.52013
Alpha virt. eigenvalues -- 21.60808 22.24880 22.24900 22.33980 22.34005
Alpha virt. eigenvalues -- 22.74958
Electronic spatial extent (au): <R**2>= 460.9704
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0004 Y= -0.0001 Z= -0.0000 Tot= 0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9914 YY= -31.9957 ZZ= -39.7443
XY= -0.0009 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5857 YY= 2.5815 ZZ= -5.1672
XY= -0.0009 XZ= -0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0073 YYY= 0.0021 ZZZ= -0.0000 XYY= -0.0022
XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0011 YZZ= 0.0014
YYZ= -0.0002 XYZ= 0.0002
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9054 YYYY= -276.9283 ZZZZ= -47.0623 XXXY= 0.0037
XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -92.3151 XXZZ= -64.1970 YYZZ= -64.1963
XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= 0.0031
N-N= 2.029424069814D+02 E-N=-9.442088777966D+02 KE= 2.308748893892D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:27:33 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:27:33 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:27:33 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:27:39 2025, MaxMem= 1703936000 cpu: 49.8 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.53876420D-04-3.51182393D-05-6.33746622D-06
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000397282 -0.000321316 -0.000000707
2 6 0.000034075 -0.000172058 0.000000711
3 6 -0.000227345 0.000115266 0.000000590
4 1 -0.000005454 0.000025754 0.000000142
5 1 0.000017316 -0.000019593 0.000000222
6 6 0.000184073 -0.000120605 -0.000001453
7 6 0.000047299 0.000160666 -0.000001597
8 1 -0.000021714 0.000012910 0.000000870
9 1 -0.000011340 -0.000021104 0.000000938
10 6 0.000146907 0.000113736 0.000001713
11 1 -0.000017001 -0.000013164 -0.000001145
12 1 0.000250466 0.000239507 -0.000000285
-------------------------------------------------------------------
Cartesian Forces: Max 0.000397282 RMS 0.000128124
Leave Link 716 at Mon Aug 25 12:27:39 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 12 IXYZ=2 step-down number 1
Leave Link 106 at Mon Aug 25 12:27:39 2025, MaxMem= 1703936000 cpu: 0.5 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401736619 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:27:39 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:27:40 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:27:40 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= -0.000000 -0.000000 0.000045
Rot= 1.000000 -0.000011 0.000020 -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 Mon Aug 25 12:27:40 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083192251
DIIS: error= 1.11D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083192251 IErMin= 1 ErrMin= 1.11D-05
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 9.38D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083246686 Delta-E= -0.000000054435 Rises=F Damp=F
DIIS: error= 1.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083246686 IErMin= 2 ErrMin= 1.34D-06
ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.01D-06 DE=-5.44D-08 OVMax= 6.05D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083246792 Delta-E= -0.000000000105 Rises=F Damp=F
DIIS: error= 1.22D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083246792 IErMin= 3 ErrMin= 1.22D-06
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.685D-03 0.408D+00 0.593D+00
Coeff: -0.685D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.32D-08 MaxDP=2.85D-06 DE=-1.05D-10 OVMax= 2.81D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083246886 Delta-E= -0.000000000094 Rises=F Damp=F
DIIS: error= 2.69D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083246886 IErMin= 4 ErrMin= 2.69D-07
ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 8.59D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-03 0.128D+00 0.251D+00 0.622D+00
Coeff: -0.567D-03 0.128D+00 0.251D+00 0.622D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=2.99D-07 DE=-9.43D-11 OVMax= 6.02D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083246891 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 5.87D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -232.019083246891 IErMin= 5 ErrMin= 5.87D-08
ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 3.65D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.209D-03 0.447D-01 0.955D-01 0.282D+00 0.578D+00
Coeff: -0.209D-03 0.447D-01 0.955D-01 0.282D+00 0.578D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.04D-09 MaxDP=9.60D-08 DE=-4.49D-12 OVMax= 4.52D-07
SCF Done: E(RPBE-PBE) = -232.019083247 A.U. after 5 cycles
NFock= 5 Conv=0.30D-08 -V/T= 2.0050
KE= 2.308742457959D+02 PE=-9.442039029096D+02 EE= 2.783704002050D+02
Leave Link 502 at Mon Aug 25 12:27:48 2025, MaxMem= 1703936000 cpu: 47.7 elap: 8.6
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65747 3.65750 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= 0.0006 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= 0.0018 YZ= 0.0010
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= 0.0018 YZ= 0.0010
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0002 YYY= 0.0004 ZZZ= -0.0019 XYY= 0.0005
XXY= 0.0002 XXZ= 0.0038 XZZ= -0.0001 YZZ= -0.0000
YYZ= 0.0003 XYZ= 0.0027
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= 0.0062 YYYX= -0.0002 YYYZ= -0.0009 ZZZX= -0.0041
ZZZY= -0.0022 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= 0.0053 YYXZ= 0.0017 ZZXY= 0.0000
N-N= 2.029401736619D+02 E-N=-9.442039016301D+02 KE= 2.308742457959D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:27:48 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:27:49 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:27:49 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:27:55 2025, MaxMem= 1703936000 cpu: 50.2 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.20693171D-05 1.51583740D-05 2.41799550D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185676 -0.000103817 0.000059062
2 6 0.000006059 -0.000191949 -0.000001952
3 6 -0.000174645 0.000134059 -0.000002075
4 1 -0.000004580 0.000024145 0.000006536
5 1 0.000016645 -0.000021568 0.000006614
6 6 0.000178202 -0.000118901 -0.000014520
7 6 0.000045209 0.000170872 -0.000014663
8 1 -0.000023291 0.000012246 0.000000262
9 1 -0.000008693 -0.000019862 0.000000330
10 6 0.000145308 0.000115267 0.000002403
11 1 -0.000016876 -0.000013387 0.000001573
12 1 0.000022337 0.000012896 -0.000043571
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191949 RMS 0.000083616
Leave Link 716 at Mon Aug 25 12:27:55 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 12 IXYZ=3 step-up number 1
Leave Link 106 at Mon Aug 25 12:27:55 2025, MaxMem= 1703936000 cpu: 0.6 elap: 0.1
(Enter /home/netweb/gaussian/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
222 basis functions, 354 primitive gaussians, 252 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 202.9401737386 Hartrees.
IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 off.
Leave Link 301 at Mon Aug 25 12:27:55 2025, MaxMem= 1703936000 cpu: 0.4 elap: 0.1
(Enter /home/netweb/gaussian/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.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222
NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222
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= 251 251 251 251 251 MxSgAt= 12 MxSgA2= 12.
Leave Link 302 at Mon Aug 25 12:27:55 2025, MaxMem= 1703936000 cpu: 1.3 elap: 0.2
(Enter /home/netweb/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Aug 25 12:27:55 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l401.exe)
Initial guess from the checkpoint file: "/home/netweb/AnN/NBO/sb/gaussian_nbo/water/NUMER/co2/pbe/co2.chk"
B after Tr= 0.000000 0.000000 -0.000045
Rot= 1.000000 0.000011 -0.000020 -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 Mon Aug 25 12:27:56 2025, MaxMem= 1703936000 cpu: 0.9 elap: 0.1
(Enter /home/netweb/gaussian/g16/l502.exe)
Keep J ints in memory in canonical form, NReq=315042933.
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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 1703936000 LenX= 1397437045 LenY= 1397373100
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.
Cycle 1 Pass 1 IDiag 1:
E= -232.019083193339
DIIS: error= 1.11D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -232.019083193339 IErMin= 1 ErrMin= 1.11D-05
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=7.77D-04 OVMax= 9.38D-05
Cycle 2 Pass 1 IDiag 1:
E= -232.019083247773 Delta-E= -0.000000054434 Rises=F Damp=F
DIIS: error= 1.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -232.019083247773 IErMin= 2 ErrMin= 1.34D-06
ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-01 0.990D+00
Coeff: 0.102D-01 0.990D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=5.01D-06 DE=-5.44D-08 OVMax= 6.05D-06
Cycle 3 Pass 1 IDiag 1:
E= -232.019083247880 Delta-E= -0.000000000107 Rises=F Damp=F
DIIS: error= 1.23D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -232.019083247880 IErMin= 3 ErrMin= 1.23D-06
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.684D-03 0.408D+00 0.593D+00
Coeff: -0.684D-03 0.408D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.33D-08 MaxDP=2.85D-06 DE=-1.07D-10 OVMax= 2.81D-06
Cycle 4 Pass 1 IDiag 1:
E= -232.019083247972 Delta-E= -0.000000000093 Rises=F Damp=F
DIIS: error= 2.69D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -232.019083247972 IErMin= 4 ErrMin= 2.69D-07
ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 8.62D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Coeff: -0.567D-03 0.128D+00 0.250D+00 0.623D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=3.00D-07 DE=-9.28D-11 OVMax= 5.89D-07
Cycle 5 Pass 1 IDiag 1:
E= -232.019083247968 Delta-E= 0.000000000004 Rises=F Damp=F
DIIS: error= 5.58D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -232.019083247972 IErMin= 5 ErrMin= 5.58D-08
ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 3.64D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-03 0.432D-01 0.927D-01 0.276D+00 0.589D+00
Coeff: -0.202D-03 0.432D-01 0.927D-01 0.276D+00 0.589D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.96D-09 MaxDP=9.39D-08 DE= 4.09D-12 OVMax= 4.39D-07
SCF Done: E(RPBE-PBE) = -232.019083248 A.U. after 5 cycles
NFock= 5 Conv=0.30D-08 -V/T= 2.0050
KE= 2.308742458076D+02 PE=-9.442039030702D+02 EE= 2.783704002760D+02
Leave Link 502 at Mon Aug 25 12:28:04 2025, MaxMem= 1703936000 cpu: 47.9 elap: 8.6
(Enter /home/netweb/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Alpha occ. eigenvalues -- -9.88869 -9.88856 -9.88856 -9.88819 -9.88819
Alpha occ. eigenvalues -- -9.88802 -0.77691 -0.67485 -0.67485 -0.54236
Alpha occ. eigenvalues -- -0.54236 -0.47140 -0.40917 -0.39846 -0.37371
Alpha occ. eigenvalues -- -0.37371 -0.33136 -0.30083 -0.30081 -0.23115
Alpha occ. eigenvalues -- -0.23115
Alpha virt. eigenvalues -- -0.04275 -0.04275 0.02454 0.05923 0.05923
Alpha virt. eigenvalues -- 0.08586 0.08586 0.09838 0.10924 0.13259
Alpha virt. eigenvalues -- 0.18624 0.19075 0.19266 0.19267 0.21431
Alpha virt. eigenvalues -- 0.21432 0.22756 0.22757 0.23520 0.23521
Alpha virt. eigenvalues -- 0.29136 0.30231 0.30232 0.32493 0.32494
Alpha virt. eigenvalues -- 0.34413 0.37529 0.38257 0.38257 0.40579
Alpha virt. eigenvalues -- 0.40579 0.41507 0.42037 0.43481 0.44874
Alpha virt. eigenvalues -- 0.44875 0.47010 0.47061 0.47062 0.60301
Alpha virt. eigenvalues -- 0.60795 0.60795 0.62367 0.63166 0.69728
Alpha virt. eigenvalues -- 0.69729 0.72441 0.72441 0.74353 0.78894
Alpha virt. eigenvalues -- 0.78895 0.80646 0.84643 0.85453 0.95151
Alpha virt. eigenvalues -- 0.95152 0.97056 0.97057 0.99733 0.99733
Alpha virt. eigenvalues -- 1.10975 1.12077 1.12077 1.15398 1.15399
Alpha virt. eigenvalues -- 1.16295 1.16296 1.19454 1.19454 1.22665
Alpha virt. eigenvalues -- 1.31407 1.32201 1.32462 1.39855 1.39855
Alpha virt. eigenvalues -- 1.41724 1.41724 1.42536 1.42536 1.53871
Alpha virt. eigenvalues -- 1.55708 1.59907 1.60034 1.60034 1.60786
Alpha virt. eigenvalues -- 1.62420 1.62421 1.63325 1.63328 1.68966
Alpha virt. eigenvalues -- 1.77246 1.82832 1.82833 1.95454 1.95456
Alpha virt. eigenvalues -- 1.99777 2.00087 2.01015 2.01016 2.07679
Alpha virt. eigenvalues -- 2.07682 2.14668 2.15894 2.15895 2.23908
Alpha virt. eigenvalues -- 2.37487 2.41488 2.41488 2.47351 2.47351
Alpha virt. eigenvalues -- 2.47470 2.48564 2.50361 2.56354 2.56355
Alpha virt. eigenvalues -- 2.58603 2.58781 2.58782 2.59096 2.59097
Alpha virt. eigenvalues -- 2.66208 2.66893 2.66894 2.71781 2.72407
Alpha virt. eigenvalues -- 2.72408 2.75950 2.76031 2.76031 2.76914
Alpha virt. eigenvalues -- 2.76916 2.82068 2.92453 3.02193 3.02194
Alpha virt. eigenvalues -- 3.02809 3.02809 3.04467 3.04468 3.05543
Alpha virt. eigenvalues -- 3.05544 3.10555 3.12838 3.12839 3.16041
Alpha virt. eigenvalues -- 3.16517 3.16519 3.22904 3.26418 3.27733
Alpha virt. eigenvalues -- 3.27734 3.31094 3.35724 3.36448 3.36450
Alpha virt. eigenvalues -- 3.40984 3.42690 3.42690 3.50137 3.56278
Alpha virt. eigenvalues -- 3.56279 3.65532 3.65747 3.65750 3.70089
Alpha virt. eigenvalues -- 3.77649 3.89687 3.89688 3.95970 3.96470
Alpha virt. eigenvalues -- 3.96471 4.01039 4.09676 4.09679 4.10123
Alpha virt. eigenvalues -- 4.11968 4.11974 4.17226 4.17229 4.18726
Alpha virt. eigenvalues -- 4.18727 4.51752 4.54962 4.54965 4.55124
Alpha virt. eigenvalues -- 4.71457 4.71458 4.78457 4.78462 5.07368
Alpha virt. eigenvalues -- 5.07369 5.16931 5.18873 5.30127 5.52003
Alpha virt. eigenvalues -- 21.60794 22.24878 22.24881 22.33976 22.33982
Alpha virt. eigenvalues -- 22.74936
Electronic spatial extent (au): <R**2>= 460.9797
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0007
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9934 YY= -31.9942 ZZ= -39.7448
XY= -0.0001 XZ= -0.0018 YZ= -0.0010
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5841 YY= 2.5833 ZZ= -5.1673
XY= -0.0001 XZ= -0.0018 YZ= -0.0010
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0002 YYY= 0.0004 ZZZ= 0.0018 XYY= 0.0005
XXY= 0.0002 XXZ= -0.0037 XZZ= -0.0001 YZZ= -0.0000
YYZ= -0.0007 XYZ= -0.0023
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -276.9321 YYYY= -276.9329 ZZZZ= -47.0629 XXXY= -0.0006
XXXZ= -0.0064 YYYX= -0.0002 YYYZ= 0.0012 ZZZX= 0.0041
ZZZY= 0.0022 XXYY= -92.3109 XXZZ= -64.1998 YYZZ= -64.1988
XXYZ= -0.0056 YYXZ= -0.0017 ZZXY= 0.0000
N-N= 2.029401737386D+02 E-N=-9.442039017646D+02 KE= 2.308742458076D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Aug 25 12:28:04 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 4095 NPrTT= 12396 LenC2= 4075 LenP2D= 10419.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon Aug 25 12:28:04 2025, MaxMem= 1703936000 cpu: 1.0 elap: 0.1
(Enter /home/netweb/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Aug 25 12:28:04 2025, MaxMem= 1703936000 cpu: 0.1 elap: 0.0
(Enter /home/netweb/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2527 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= 2527 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 Mon Aug 25 12:28:11 2025, MaxMem= 1703936000 cpu: 50.4 elap: 6.3
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 2.20227241D-05 1.51188711D-05-2.54455906D-04
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000185683 -0.000103821 -0.000060473
2 6 0.000006058 -0.000191949 0.000003373
3 6 -0.000174647 0.000134057 0.000003255
4 1 -0.000004580 0.000024146 -0.000006251
5 1 0.000016646 -0.000021568 -0.000006169
6 6 0.000178202 -0.000118902 0.000011614
7 6 0.000045209 0.000170872 0.000011471
8 1 -0.000023291 0.000012246 0.000001478
9 1 -0.000008693 -0.000019861 0.000001546
10 6 0.000145310 0.000115267 0.000001022
11 1 -0.000016876 -0.000013387 -0.000003863
12 1 0.000022346 0.000012901 0.000042997
-------------------------------------------------------------------
Cartesian Forces: Max 0.000191949 RMS 0.000083612
Leave Link 716 at Mon Aug 25 12:28:11 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l106.exe)
NDeriv= 36 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: atom 12 IXYZ=3 step-down number 1
Finish atom 12 at Mon Aug 25 12:28:11 2025
Maximum difference in off-diagonal FC elements:
I= 23 J= 16 Difference= 4.6949850255D-05
Max difference between analytic and numerical forces:
I= 17 Difference= 6.9867507686D-07
FinFTb: IFil= 1 IFilD= 777 LTop= 1 LFil= 4 LTop1= 0 IMask= 1
Leave Link 106 at Mon Aug 25 12:28:11 2025, MaxMem= 1703936000 cpu: 0.7 elap: 0.1
(Enter /home/netweb/gaussian/g16/l716.exe)
Dipole = 1.98001455D-05 1.41665418D-05-6.38584538D-06
Full mass-weighted force constant matrix:
Low frequencies --- -0.1074 -0.0888 -0.0525 6.8961 8.1696 10.8998
Low frequencies --- 394.2041 394.2265 600.6185
Diagonal vibrational polarizability:
0.3194312 0.3214418 6.6888478
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 -- 394.2041 394.2265 600.6184
Red. masses -- 2.9365 2.9366 6.0290
Frc consts -- 0.2689 0.2689 1.2814
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.24 0.15 0.21 -0.00
2 6 -0.00 -0.00 -0.21 0.00 -0.00 -0.12 0.15 0.11 0.00
3 6 0.00 -0.00 0.21 0.00 0.00 -0.12 -0.28 0.21 0.00
4 1 0.00 -0.00 -0.45 0.00 -0.00 -0.27 -0.22 0.12 0.00
5 1 0.00 -0.00 0.46 -0.00 0.00 -0.26 -0.32 0.14 0.00
6 6 0.00 0.00 0.21 0.00 0.00 -0.12 0.28 -0.21 -0.00
7 6 -0.00 -0.00 -0.21 0.00 0.00 -0.12 -0.15 -0.11 0.00
8 1 0.00 -0.00 0.46 0.00 -0.00 -0.26 0.32 -0.14 0.00
9 1 0.00 -0.00 -0.45 -0.00 0.00 -0.27 0.22 -0.12 -0.00
10 6 -0.00 0.00 -0.00 -0.00 -0.00 0.24 -0.15 -0.21 -0.00
11 1 0.00 -0.00 -0.01 0.00 -0.00 0.52 -0.29 0.04 0.00
12 1 -0.00 0.00 -0.01 -0.00 -0.00 0.52 0.29 -0.04 0.00
4 5 6
A A A
Frequencies -- 600.6741 660.3541 697.3858
Red. masses -- 6.0303 1.0848 4.2860
Frc consts -- 1.2819 0.2787 1.2281
IR Inten -- 0.0000 108.3857 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.29 0.04 -0.00 -0.00 -0.00 -0.03 0.00 0.00 0.22
2 6 0.04 -0.34 0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.22
3 6 0.14 0.09 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.22
4 1 -0.08 -0.34 0.00 -0.00 0.00 0.41 -0.00 0.00 -0.34
5 1 -0.06 -0.23 0.00 0.00 -0.00 0.41 0.00 -0.00 -0.34
6 6 -0.14 -0.09 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.22
7 6 -0.04 0.34 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.22
8 1 0.06 0.23 -0.00 -0.00 0.00 0.41 0.00 -0.00 0.34
9 1 0.08 0.34 0.00 0.00 -0.00 0.41 0.00 0.00 0.34
10 6 -0.29 -0.04 -0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.22
11 1 -0.16 -0.26 0.00 0.00 0.00 0.41 0.00 0.00 -0.34
12 1 0.16 0.26 -0.00 -0.00 -0.00 0.41 0.00 0.00 0.34
7 8 9
A A A
Frequencies -- 827.7848 827.9108 914.0181
Red. masses -- 1.2484 1.2484 1.3605
Frc consts -- 0.5040 0.5042 0.6697
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.00 0.05 -0.00 -0.00 0.07 -0.00 0.00 0.05
2 6 -0.00 -0.00 0.09 0.00 0.00 -0.01 0.00 -0.00 -0.10
3 6 0.00 0.00 -0.04 -0.00 -0.00 0.08 -0.00 0.00 0.05
4 1 0.00 -0.00 -0.57 0.00 0.00 0.05 -0.00 0.00 0.57
5 1 0.00 -0.00 0.24 -0.00 0.00 -0.52 -0.00 0.00 -0.29
6 6 0.00 0.00 0.04 -0.00 -0.00 -0.08 0.00 0.00 0.05
7 6 -0.00 -0.00 -0.09 0.00 0.00 0.01 -0.00 0.00 -0.10
8 1 0.00 -0.00 -0.24 -0.00 0.00 0.52 0.00 -0.00 -0.29
9 1 0.00 -0.00 0.57 0.00 0.00 -0.05 0.00 -0.00 0.57
10 6 -0.00 -0.00 -0.05 -0.00 -0.00 -0.07 0.00 0.00 0.05
11 1 0.00 0.00 0.33 0.00 0.00 0.47 -0.00 -0.00 -0.27
12 1 0.00 -0.00 -0.33 0.00 0.00 -0.47 -0.00 0.00 -0.27
10 11 12
A A A
Frequencies -- 914.1053 949.1507 993.0850
Red. masses -- 1.3604 1.1873 6.5769
Frc consts -- 0.6698 0.6302 3.8216
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.09 0.00 0.00 0.05 -0.26 -0.14 0.00
2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.29 -0.00
3 6 0.00 -0.00 0.09 -0.00 -0.00 -0.05 0.25 -0.15 -0.00
4 1 -0.00 0.00 -0.01 -0.00 0.00 0.40 0.01 0.29 0.00
5 1 0.00 0.00 -0.49 -0.00 -0.00 0.41 0.24 -0.15 0.00
6 6 -0.00 0.00 0.09 -0.00 -0.00 0.05 0.25 -0.15 0.00
7 6 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.01 0.29 0.00
8 1 0.00 -0.00 -0.49 0.00 -0.00 -0.41 0.24 -0.15 -0.00
9 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.40 0.01 0.29 -0.00
10 6 -0.00 -0.00 -0.09 0.00 0.00 -0.05 -0.26 -0.14 0.00
11 1 0.00 0.00 0.50 0.00 0.00 0.41 -0.25 -0.14 0.00
12 1 -0.00 0.00 0.50 0.00 0.00 -0.40 -0.25 -0.14 -0.00
13 14 15
A A A
Frequencies -- 995.7277 1035.4960 1035.5713
Red. masses -- 6.0341 1.6578 1.6574
Frc consts -- 3.5249 1.0473 1.0472
IR Inten -- 0.0000 5.5384 5.5457
Atom AN X Y Z X Y Z X Y Z
1 6 0.24 0.13 0.00 -0.10 -0.06 0.00 -0.04 0.07 0.00
2 6 0.01 0.28 -0.00 0.07 -0.06 -0.00 -0.04 -0.10 0.00
3 6 0.24 -0.14 -0.00 -0.02 0.09 -0.00 0.11 -0.01 -0.00
4 1 0.01 0.30 0.00 0.48 -0.07 0.00 -0.26 -0.10 0.00
5 1 0.26 -0.16 0.00 0.19 0.43 0.00 0.24 0.19 -0.00
6 6 -0.24 0.14 0.00 -0.02 0.09 0.00 0.11 -0.01 -0.00
7 6 -0.01 -0.28 0.00 0.07 -0.06 0.00 -0.04 -0.10 0.00
8 1 -0.26 0.16 0.00 0.19 0.43 -0.00 0.24 0.19 0.00
9 1 -0.01 -0.30 0.00 0.48 -0.07 -0.00 -0.26 -0.10 -0.00
10 6 -0.24 -0.13 -0.00 -0.10 -0.06 -0.00 -0.04 0.07 -0.00
11 1 -0.26 -0.14 -0.00 -0.10 -0.08 0.00 -0.26 0.48 0.00
12 1 0.26 0.14 -0.00 -0.10 -0.08 -0.00 -0.27 0.48 -0.00
16 17 18
A A A
Frequencies -- 1140.0105 1162.4342 1162.4375
Red. masses -- 1.0414 1.1244 1.1243
Frc consts -- 0.7974 0.8952 0.8951
IR Inten -- 0.0002 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.02 0.00 -0.01 0.00 0.00 0.03 -0.05 0.00
2 6 0.02 -0.00 0.00 -0.05 0.00 -0.00 -0.04 -0.00 -0.00
3 6 -0.01 -0.02 -0.00 -0.03 -0.05 -0.00 0.02 0.02 0.00
4 1 0.41 -0.01 -0.00 -0.46 0.01 -0.00 -0.35 0.00 -0.00
5 1 -0.21 -0.35 0.00 -0.27 -0.45 -0.00 0.12 0.19 0.00
6 6 -0.01 -0.02 0.00 0.03 0.05 -0.00 -0.02 -0.02 0.00
7 6 0.02 -0.00 -0.00 0.05 -0.00 -0.00 0.04 0.00 -0.00
8 1 -0.21 -0.35 -0.00 0.27 0.45 -0.00 -0.12 -0.19 -0.00
9 1 0.41 -0.01 0.00 0.46 -0.01 -0.00 0.35 -0.00 -0.00
10 6 -0.01 0.02 0.00 0.01 -0.00 0.00 -0.03 0.05 0.00
11 1 -0.19 0.36 -0.00 0.04 -0.06 -0.00 -0.27 0.50 -0.00
12 1 -0.20 0.36 -0.00 -0.04 0.06 -0.00 0.27 -0.50 0.00
19 20 21
A A A
Frequencies -- 1332.7000 1343.8013 1467.4761
Red. masses -- 1.2484 8.6731 2.0811
Frc consts -- 1.3064 9.2277 2.6405
IR Inten -- 0.0000 0.0000 6.8755
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 -0.05 -0.00 -0.16 0.30 -0.00 0.07 0.07 -0.00
2 6 0.06 -0.00 0.00 0.34 -0.01 0.00 -0.14 0.04 0.00
3 6 -0.03 -0.05 -0.00 -0.18 -0.29 -0.00 -0.01 -0.13 0.00
4 1 -0.40 0.01 -0.00 -0.22 0.01 -0.00 0.50 0.03 0.00
5 1 0.21 0.34 0.00 0.12 0.19 0.00 0.28 0.32 0.00
6 6 0.03 0.05 -0.00 -0.18 -0.29 0.00 -0.01 -0.13 -0.00
7 6 -0.06 0.00 0.00 0.34 -0.01 -0.00 -0.14 0.04 -0.00
8 1 -0.21 -0.34 0.00 0.12 0.19 -0.00 0.28 0.32 -0.00
9 1 0.40 -0.01 -0.00 -0.22 0.01 0.00 0.50 0.03 -0.00
10 6 -0.03 0.05 0.00 -0.16 0.30 -0.00 0.07 0.07 0.00
11 1 0.19 -0.35 0.00 0.11 -0.20 -0.00 0.14 -0.02 -0.00
12 1 -0.19 0.35 -0.00 0.11 -0.20 -0.00 0.14 -0.02 0.00
22 23 24
A A A
Frequencies -- 1467.5487 1593.0297 1593.1387
Red. masses -- 2.0817 5.6947 5.6938
Frc consts -- 2.6415 8.5147 8.5146
IR Inten -- 6.9507 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.09 -0.12 -0.00 0.14 0.07 0.00 0.16 -0.30 0.00
2 6 0.06 0.09 -0.00 -0.30 -0.07 -0.00 -0.16 0.14 -0.00
3 6 -0.11 -0.04 0.00 -0.22 -0.21 -0.00 -0.02 0.22 0.00
4 1 -0.19 0.11 -0.00 0.35 -0.09 0.00 0.20 0.14 0.00
5 1 0.10 0.33 0.00 0.11 0.34 0.00 -0.23 -0.10 -0.00
6 6 -0.11 -0.04 0.00 0.22 0.21 -0.00 0.02 -0.22 0.00
7 6 0.06 0.09 -0.00 0.30 0.07 -0.00 0.16 -0.14 -0.00
8 1 0.10 0.33 -0.00 -0.11 -0.34 0.00 0.23 0.10 -0.00
9 1 -0.19 0.11 0.00 -0.35 0.09 0.00 -0.20 -0.14 0.00
10 6 0.09 -0.12 0.00 -0.14 -0.07 0.00 -0.16 0.30 -0.00
11 1 -0.24 0.47 -0.00 -0.14 -0.09 -0.00 0.20 -0.35 0.00
12 1 -0.24 0.47 0.00 0.14 0.09 0.00 -0.20 0.35 -0.00
25 26 27
A A A
Frequencies -- 3092.2423 3101.9775 3101.9986
Red. masses -- 1.0828 1.0866 1.0866
Frc consts -- 6.1003 6.1604 6.1605
IR Inten -- 0.0004 0.0001 0.0001
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 0.02 0.00 0.04 0.02 0.00 0.02 0.01 0.00
2 6 -0.00 -0.03 0.00 -0.00 -0.04 0.00 -0.00 0.02 -0.00
3 6 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.04 0.03 0.00
4 1 0.01 0.41 -0.00 0.01 0.51 -0.00 -0.01 -0.27 0.00
5 1 0.35 -0.21 -0.00 -0.01 0.01 0.00 0.49 -0.30 -0.00
6 6 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.04 -0.03 0.00
7 6 -0.00 -0.03 -0.00 0.00 0.04 0.00 0.00 -0.02 -0.00
8 1 0.35 -0.21 0.00 0.01 -0.01 0.00 -0.49 0.30 -0.00
9 1 0.01 0.41 0.00 -0.01 -0.51 -0.00 0.01 0.27 0.00
10 6 0.03 0.02 -0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00
11 1 -0.36 -0.20 0.00 0.43 0.23 -0.00 0.27 0.14 -0.00
12 1 -0.36 -0.19 -0.00 -0.43 -0.24 -0.00 -0.27 -0.14 -0.00
28 29 30
A A A
Frequencies -- 3117.1877 3117.2821 3127.1670
Red. masses -- 1.0945 1.0945 1.0991
Frc consts -- 6.2661 6.2665 6.3326
IR Inten -- 34.3246 34.2523 0.0003
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 -0.01 -0.00 -0.03 -0.02 -0.00 -0.03 -0.02 -0.00
2 6 -0.00 -0.05 0.00 0.00 0.01 0.00 -0.00 -0.04 0.00
3 6 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00
4 1 0.01 0.56 -0.00 -0.01 -0.10 0.00 0.01 0.41 -0.00
5 1 -0.18 0.10 0.00 0.46 -0.28 -0.00 0.35 -0.21 -0.00
6 6 0.02 -0.01 -0.00 -0.04 0.03 -0.00 0.03 -0.02 0.00
7 6 -0.00 -0.05 -0.00 0.00 0.01 -0.00 0.00 0.04 0.00
8 1 -0.17 0.10 -0.00 0.46 -0.28 0.00 -0.35 0.21 -0.00
9 1 0.01 0.57 0.00 -0.01 -0.09 -0.00 -0.01 -0.40 -0.00
10 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.02 -0.00
11 1 0.33 0.17 -0.00 0.39 0.21 -0.00 -0.36 -0.19 0.00
12 1 0.32 0.17 0.00 0.39 0.21 0.00 0.36 0.20 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 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
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 6 and mass 12.00000
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Molecular mass: 78.04695 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 317.98951 317.99772 635.98723
X 0.99999 0.00445 -0.00000
Y -0.00445 0.99999 0.00000
Z 0.00000 -0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.27238 0.27237 0.13619
Rotational constants (GHZ): 5.67547 5.67533 2.83770
Zero-point vibrational energy 255766.1 (Joules/Mol)
61.12955 (Kcal/Mol)
Warning -- explicit consideration of 4 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 567.17 567.20 864.16 864.24 950.10
(Kelvin) 1003.38 1191.00 1191.18 1315.07 1315.19
1365.62 1428.83 1432.63 1489.85 1489.96
1640.22 1672.48 1672.49 1917.46 1933.43
2111.37 2111.48 2292.01 2292.17 4449.05
4463.05 4463.08 4484.94 4485.07 4499.30
Zero-point correction= 0.097416 (Hartree/Particle)
Thermal correction to Energy= 0.101967
Thermal correction to Enthalpy= 0.102911
Thermal correction to Gibbs Free Energy= 0.069880
Sum of electronic and zero-point Energies= -231.921667
Sum of electronic and thermal Energies= -231.917117
Sum of electronic and thermal Enthalpies= -231.916172
Sum of electronic and thermal Free Energies= -231.949204
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 63.985 18.032 69.520
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.979
Rotational 0.889 2.981 25.667
Vibrational 62.208 12.070 4.874
Vibration 1 0.761 1.483 0.984
Vibration 2 0.761 1.483 0.984
Vibration 3 0.959 1.030 0.449
Vibration 4 0.959 1.030 0.448
Q Log10(Q) Ln(Q)
Total Bot 0.720517D-32 -32.142356 -74.010510
Total V=0 0.463362D+13 12.665920 29.164360
Vib (Bot) 0.292865D-44 -44.533332 -102.541786
Vib (Bot) 1 0.454051D+00 -0.342895 -0.789545
Vib (Bot) 2 0.454018D+00 -0.342927 -0.789618
Vib (Bot) 3 0.248451D+00 -0.604759 -1.392508
Vib (Bot) 4 0.248414D+00 -0.604824 -1.392658
Vib (V=0) 0.188341D+01 0.274944 0.633083
Vib (V=0) 1 0.117540D+01 0.070185 0.161607
Vib (V=0) 2 0.117538D+01 0.070177 0.161588
Vib (V=0) 3 0.105833D+01 0.024620 0.056689
Vib (V=0) 4 0.105831D+01 0.024613 0.056673
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.271012D+08 7.432988 17.115087
Rotational 0.907796D+05 4.957988 11.416190
Title Card Required
IR Spectrum
33333 1 11 11 11 1
11110 5 44 33 11 099 99 8 6 6 6 3
21109 9 66 43 64 399 41 2 9 6 0 9
77722 3 87 43 20 563 94 8 7 0 1 4
XX XX X X
XX X X
XX X
XX X
XX X
XX X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000008541 -0.000009320 0.000212586
2 6 0.000173866 -0.000003520 0.000081437
3 6 -0.000198535 -0.000002156 0.000095063
4 1 -0.000023620 0.000000547 -0.000006847
5 1 0.000026782 0.000000281 -0.000005091
6 6 0.000186714 0.000001759 -0.000105035
7 6 -0.000131957 0.000003859 -0.000117527
8 1 -0.000021442 0.000000374 0.000015232
9 1 0.000013779 0.000000188 0.000016749
10 6 -0.000037021 0.000009231 -0.000181510
11 1 0.000004293 -0.000002015 0.000020987
12 1 -0.000001400 0.000000770 -0.000026042
-------------------------------------------------------------------
Cartesian Forces: Max 0.000212586 RMS 0.000082643
Force constants in Cartesian coordinates:
1 2 3 4 5
1 0.635200D+00
2 -0.288956D-02 0.120016D+00
3 0.177523D-02 -0.234288D-01 0.700065D+00
4 -0.266774D+00 -0.369136D-02 0.120299D+00 0.686147D+00
5 -0.144673D-02 -0.549978D-01 0.413403D-02 -0.419886D-02 0.119927D+00
6 0.644962D-01 0.443707D-02 -0.173702D+00 0.274308D-01 -0.215089D-01
7 -0.277149D+00 0.581734D-02 -0.114227D+00 -0.548685D-01 -0.578223D-03
8 0.357219D-02 -0.550635D-01 0.499226D-02 0.998415D-03 0.737192D-02
9 -0.584094D-01 0.468617D-02 -0.163239D+00 -0.163988D-01 -0.183128D-02
10 -0.183737D-01 0.693345D-03 -0.145130D-01 -0.260141D+00 0.571769D-02
11 -0.494435D-03 0.142509D-02 -0.288201D-03 0.571722D-02 -0.318089D-01
12 0.149351D-01 -0.447941D-03 0.105223D-01 -0.110956D+00 0.392296D-02
13 -0.182808D-01 -0.545799D-03 0.162014D-01 -0.307152D-02 0.217331D-03
14 0.641882D-03 0.142626D-02 -0.452729D-03 0.173567D-03 0.690147D-02
15 -0.132468D-01 -0.290810D-03 0.104431D-01 -0.295256D-02 0.310651D-03
16 0.303320D-01 -0.119046D-02 0.263781D-01 -0.117008D+00 -0.543920D-03
17 -0.276715D-02 0.725657D-02 0.136471D-02 0.170622D-02 -0.552724D-01
18 0.656087D-01 0.114800D-02 -0.301209D-01 -0.338570D-01 0.110002D-01
19 0.247917D-01 0.109775D-02 -0.295725D-01 -0.129184D-01 -0.952371D-03
20 0.267409D-02 0.721730D-02 0.144693D-02 -0.947872D-03 -0.866009D-02
21 -0.687937D-01 0.165810D-02 -0.245800D-01 0.241676D-01 0.132511D-02
22 0.180890D-02 0.479302D-04 -0.515280D-03 0.348783D-02 0.846108D-04
23 0.904004D-04 0.689474D-02 0.497020D-03 -0.110391D-02 0.139380D-02
24 -0.155151D-02 0.503593D-03 -0.535017D-02 0.271155D-01 0.363322D-03
25 0.190936D-02 0.250653D-04 0.762377D-04 0.293848D-03 -0.375696D-04
26 -0.179423D-04 0.689466D-02 0.497188D-03 -0.375910D-04 -0.366142D-03
27 0.112383D-02 0.492395D-03 -0.543585D-02 0.846474D-03 0.131526D-04
28 -0.577331D-01 0.199936D-03 0.169193D-02 0.247903D-01 0.267463D-02
29 0.199894D-03 -0.860504D-02 -0.359779D-03 0.109315D-02 0.721675D-02
30 0.169286D-02 -0.358105D-03 0.589411D-04 -0.295735D-01 0.144444D-02
31 -0.127427D-02 0.266859D-05 0.581541D-04 -0.442902D-02 0.145217D-03
32 0.267414D-05 -0.364300D-03 -0.448104D-04 0.187119D-03 0.690327D-02
33 0.574383D-04 -0.432194D-04 0.740831D-03 -0.310531D-02 0.256255D-03
34 -0.544494D-01 0.434894D-03 -0.769667D-02 0.452908D-02 -0.108203D-02
35 0.434152D-03 -0.320995D-01 0.116424D-01 0.104468D-03 0.139183D-02
36 -0.767882D-02 0.116443D-01 -0.319422D+00 -0.301713D-02 0.568735D-03
6 7 8 9 10
6 0.649121D+00
7 0.228138D-01 0.682869D+00
8 -0.204534D-02 -0.188746D-02 0.119926D+00
9 0.549995D-01 -0.296176D-01 -0.213262D-01 0.652355D+00
10 -0.110956D+00 -0.267983D-02 -0.116567D-03 0.414421D-02 0.276321D+00
11 0.392424D-02 -0.722707D-04 0.690352D-02 0.290195D-03 -0.620278D-02
12 -0.113962D+00 0.309068D-02 0.294920D-03 -0.854337D-03 0.119635D+00
13 -0.399432D-02 -0.246863D+00 -0.360851D-02 0.118743D+00 -0.102227D-02
14 0.317502D-03 -0.360733D-02 -0.317398D-01 0.320995D-02 0.378621D-04
15 -0.427813D-03 0.118729D+00 0.320874D-02 -0.127376D+00 -0.764938D-03
16 0.219554D-01 -0.158427D-01 0.108443D-02 -0.258764D-01 0.200760D-02
17 0.106886D-01 0.107969D-02 -0.869133D-02 0.147288D-02 -0.658144D-04
18 -0.323183D+00 -0.258752D-01 0.147915D-02 -0.417389D-01 0.154497D-02
19 0.241692D-01 -0.117009D+00 0.170237D-02 -0.338540D-01 0.293797D-03
20 0.131916D-02 -0.548266D-03 -0.552753D-01 0.109908D-01 -0.352187D-04
21 -0.446823D-01 0.219589D-01 0.106939D-01 -0.323144D+00 0.847629D-03
22 -0.233524D-02 0.187802D-03 0.330254D-04 -0.902702D-03 0.765342D-03
23 0.525218D-03 0.332029D-04 -0.366697D-03 0.186778D-04 -0.913327D-05
24 -0.113063D-01 -0.902600D-03 0.186249D-04 -0.717996D-03 -0.331892D-03
25 0.847270D-03 0.200502D-02 -0.675035D-04 0.154300D-02 -0.414125D-04
26 0.133162D-04 0.112116D-02 0.138806D-02 0.443982D-03 -0.340135D-05
27 -0.820482D-03 -0.279047D-01 0.603683D-03 -0.981348D-02 -0.105618D-03
28 -0.687950D-01 0.303317D-01 -0.276737D-02 0.656106D-01 0.190941D-02
29 0.166468D-02 -0.118550D-02 0.725638D-02 0.115506D-02 0.227197D-04
30 -0.245799D-01 0.263785D-01 0.136248D-02 -0.301232D-01 0.765925D-04
31 -0.206221D-02 -0.415387D-02 -0.352691D-04 0.236623D-02 -0.382760D-04
32 0.252685D-03 -0.767982D-04 0.690630D-02 0.241488D-03 -0.573125D-05
33 0.924327D-03 0.340418D-02 0.233568D-03 0.602964D-03 0.191073D-03
34 0.264303D-01 0.314234D-02 0.109116D-02 -0.273175D-01 0.970335D-03
35 0.410377D-03 -0.951765D-04 0.138473D-02 0.647043D-03 -0.326187D-04
36 -0.123472D-01 0.212887D-02 0.483699D-03 -0.109357D-01 0.219401D-03
11 12 13 14 15
11 0.231107D-01
12 -0.451270D-02 0.118687D+00
13 -0.261137D-04 0.836853D-03 0.261983D+00
14 0.321606D-03 -0.546284D-05 0.385187D-02 0.230369D-01
15 0.328301D-05 0.339228D-03 -0.128029D+00 -0.374204D-02 0.133137D+00
16 0.112102D-02 -0.279009D-01 0.187590D-03 0.335275D-04 -0.902560D-03
17 0.138630D-02 0.605185D-03 0.311403D-04 -0.366657D-03 0.211100D-04
18 0.443118D-03 -0.980956D-02 -0.903033D-03 0.197338D-04 -0.717615D-03
19 -0.378155D-04 0.846404D-03 0.348931D-02 -0.110393D-02 0.271118D-01
20 -0.366204D-03 0.156308D-04 0.831860D-04 0.139159D-02 0.364904D-03
21 0.142477D-04 -0.820221D-03 -0.233689D-02 0.524363D-03 -0.113022D-01
22 -0.366106D-04 0.356582D-03 -0.128612D-04 -0.125218D-04 0.111701D-03
23 -0.337575D-02 -0.179862D-03 -0.122652D-04 -0.143557D-02 -0.616930D-04
24 -0.176373D-03 0.103353D-02 0.111716D-03 -0.616297D-04 0.781300D-04
25 -0.309208D-05 -0.105644D-03 0.765400D-03 -0.968807D-05 -0.331503D-03
26 -0.143564D-02 -0.612792D-04 -0.371652D-04 -0.337532D-02 -0.176075D-03
27 -0.611835D-04 0.968295D-04 0.356851D-03 -0.180091D-03 0.103348D-02
28 -0.184747D-04 0.112424D-02 0.180884D-02 0.908513D-04 -0.155180D-02
29 0.689537D-02 0.489850D-03 0.500215D-04 0.689411D-02 0.500854D-03
30 0.497384D-03 -0.543544D-02 -0.515459D-03 0.497140D-03 -0.535014D-02
31 0.589305D-04 -0.141036D-02 0.455786D-04 -0.536456D-04 0.136552D-02
32 0.320115D-03 0.465327D-04 0.104120D-04 0.320592D-03 0.339573D-04
33 0.377225D-04 -0.641545D-03 -0.221408D-03 0.424983D-04 -0.705148D-03
34 -0.486833D-05 -0.466501D-03 0.985703D-03 -0.421277D-04 0.450933D-03
35 -0.337631D-02 -0.167473D-03 -0.148046D-04 -0.337528D-02 -0.172226D-03
36 -0.171274D-03 0.834320D-03 -0.224819D-03 -0.168624D-03 0.828989D-03
16 17 18 19 20
16 0.682878D+00
17 -0.188122D-02 0.119923D+00
18 -0.296137D-01 -0.213338D-01 0.652366D+00
19 -0.548719D-01 0.100337D-02 -0.163999D-01 0.686241D+00
20 -0.583685D-03 0.737203D-02 -0.183814D-02 -0.420298D-02 0.119922D+00
21 0.228143D-01 -0.205215D-02 0.549985D-01 0.273510D-01 -0.215132D-01
22 -0.246881D+00 -0.361670D-02 0.118738D+00 -0.307117D-02 0.215846D-03
23 -0.361475D-02 -0.317399D-01 0.321203D-02 0.173563D-03 0.690069D-02
24 0.118719D+00 0.321414D-02 -0.127359D+00 -0.295278D-02 0.312802D-03
25 -0.267896D-02 -0.114484D-03 0.414412D-02 -0.260155D+00 0.572619D-02
26 -0.722050D-04 0.690396D-02 0.290546D-03 0.572413D-02 -0.318117D-01
27 0.309084D-02 0.297213D-03 -0.854245D-03 -0.110930D+00 0.392734D-02
28 -0.277139D+00 0.356825D-02 -0.584029D-01 -0.266854D+00 -0.144585D-02
29 0.581941D-02 -0.550617D-01 0.469020D-02 -0.369503D-02 -0.549858D-01
30 -0.114220D+00 0.499340D-02 -0.163232D+00 0.120351D+00 0.413641D-02
31 0.314172D-02 0.109091D-02 -0.273186D-01 0.452900D-02 -0.108132D-02
32 -0.951839D-04 0.138487D-02 0.646933D-03 0.104490D-03 0.139208D-02
33 0.212775D-02 0.488837D-03 -0.109376D-01 -0.301605D-02 0.573882D-03
34 -0.415412D-02 -0.353097D-04 0.236615D-02 -0.442891D-02 0.145664D-03
35 -0.767822D-04 0.690530D-02 0.241501D-03 0.187106D-03 0.690358D-02
36 0.340438D-02 0.239374D-03 0.602946D-03 -0.310518D-02 0.262121D-03
21 22 23 24 25
21 0.649074D+00
22 -0.399433D-02 0.261998D+00
23 0.317684D-03 0.385884D-02 0.230368D-01
24 -0.427927D-03 -0.128023D+00 -0.374558D-02 0.133124D+00
25 -0.110934D+00 -0.102196D-02 0.382661D-04 -0.764898D-03 0.276333D+00
26 0.392510D-02 -0.264431D-04 0.322023D-03 0.358679D-05 -0.620936D-02
27 -0.113934D+00 0.836772D-03 -0.512913D-05 0.339348D-03 0.119614D+00
28 0.645505D-01 -0.182762D-01 0.641565D-03 -0.132463D-01 -0.183703D-01
29 0.444269D-02 -0.544414D-03 0.142413D-02 -0.293599D-03 0.691243D-03
30 -0.173725D+00 0.161997D-01 -0.452277D-03 0.104432D-01 -0.145114D-01
31 0.264310D-01 0.985560D-03 -0.419796D-04 0.451205D-03 0.970288D-03
32 0.410274D-03 -0.146740D-04 -0.337494D-02 -0.172205D-03 -0.327348D-04
33 -0.123480D-01 -0.224670D-03 -0.168218D-03 0.829084D-03 0.219317D-03
34 -0.206185D-02 0.454864D-04 -0.534787D-04 0.136563D-02 -0.383821D-04
35 0.252732D-03 0.104497D-04 0.320327D-03 0.338951D-04 -0.582105D-05
36 0.924725D-03 -0.221351D-03 0.427293D-04 -0.705236D-03 0.191020D-03
26 27 28 29 30
26 0.231130D-01
27 -0.451506D-02 0.118663D+00
28 -0.494255D-03 0.149346D-01 0.635265D+00
29 0.142390D-02 -0.450858D-03 -0.288626D-02 0.120008D+00
30 -0.287779D-03 0.105227D-01 0.170534D-02 -0.234194D-01 0.700063D+00
31 -0.498143D-05 -0.466834D-03 -0.544511D-01 0.434020D-03 -0.768690D-02
32 -0.337701D-02 -0.167479D-03 0.433465D-03 -0.321021D-01 0.116322D-01
33 -0.170970D-03 0.834379D-03 -0.766942D-02 0.116298D-01 -0.319403D+00
34 0.587620D-04 -0.141042D-02 -0.127431D-02 0.249758D-05 0.580851D-04
35 0.319870D-03 0.464519D-04 0.272227D-05 -0.363594D-03 -0.451339D-04
36 0.378886D-04 -0.641591D-03 0.574101D-04 -0.487628D-04 0.740688D-03
31 32 33 34 35
31 0.545177D-01
32 -0.505768D-03 0.234265D-01
33 0.827274D-02 -0.128254D-01 0.340195D+00
34 0.155302D-03 -0.873004D-05 0.000000D+00 0.545154D-01
35 -0.873989D-05 -0.143591D-02 -0.543150D-04 -0.506413D-03 0.234249D-01
36 0.000000D+00 -0.542262D-04 -0.913663D-04 0.828183D-02 -0.128353D-01
36
36 0.340211D+00
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Leave Link 716 at Mon Aug 25 12:28:11 2025, MaxMem= 1703936000 cpu: 0.2 elap: 0.0
(Enter /home/netweb/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Red2BG is reusing G-inverse.
Internal Forces: Max 0.000183401 RMS 0.000059063
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 --- 0.01534 0.01534 0.01615 0.02196 0.02197
Eigenvalues --- 0.02451 0.02546 0.02546 0.02722 0.10120
Eigenvalues --- 0.10555 0.10560 0.11385 0.11897 0.11897
Eigenvalues --- 0.18182 0.18183 0.18377 0.28497 0.33866
Eigenvalues --- 0.33868 0.34184 0.34230 0.34230 0.34426
Eigenvalues --- 0.39627 0.39637 0.44800 0.44809 0.49125
Angle between quadratic step and forces= 12.68 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00015413 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001
ITry= 1 IFail=0 DXMaxC= 3.63D-04 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 2.64100 -0.00018 0.00000 -0.00038 -0.00038 2.64062
R2 2.64099 -0.00018 0.00000 -0.00038 -0.00038 2.64061
R3 2.06302 0.00003 0.00000 0.00009 0.00009 2.06311
R4 2.06303 0.00002 0.00000 0.00008 0.00008 2.06311
R5 2.64096 -0.00017 0.00000 -0.00034 -0.00034 2.64062
R6 2.06302 0.00003 0.00000 0.00009 0.00009 2.06311
R7 2.64100 -0.00018 0.00000 -0.00038 -0.00038 2.64062
R8 2.06302 0.00003 0.00000 0.00009 0.00009 2.06311
R9 2.64100 -0.00018 0.00000 -0.00039 -0.00039 2.64061
R10 2.06305 0.00002 0.00000 0.00007 0.00007 2.06311
R11 2.64090 -0.00015 0.00000 -0.00028 -0.00028 2.64062
R12 2.06304 0.00002 0.00000 0.00007 0.00007 2.06311
A1 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438
A2 2.09440 -0.00000 0.00000 0.00001 0.00001 2.09441
A3 2.09441 -0.00000 0.00000 -0.00001 -0.00001 2.09439
A4 2.09433 0.00001 0.00000 0.00006 0.00006 2.09439
A5 2.09443 -0.00000 0.00000 -0.00003 -0.00003 2.09440
A6 2.09443 -0.00000 0.00000 -0.00003 -0.00003 2.09440
A7 2.09433 0.00001 0.00000 0.00007 0.00007 2.09440
A8 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441
A9 2.09449 -0.00001 0.00000 -0.00011 -0.00011 2.09438
A10 2.09440 -0.00000 0.00000 -0.00002 -0.00002 2.09438
A11 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441
A12 2.09442 -0.00000 0.00000 -0.00002 -0.00002 2.09440
A13 2.09430 0.00001 0.00000 0.00011 0.00011 2.09440
A14 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440
A15 2.09445 -0.00001 0.00000 -0.00007 -0.00007 2.09439
A16 2.09440 -0.00000 0.00000 -0.00002 -0.00002 2.09438
A17 2.09436 0.00000 0.00000 0.00004 0.00004 2.09439
A18 2.09443 -0.00000 0.00000 -0.00002 -0.00002 2.09441
D1 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159
D2 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000
D3 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000
D4 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159
D5 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159
D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000
D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
D8 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159
D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159
D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
D11 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000
D12 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159
D13 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159
D14 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000
D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000
D16 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159
D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D18 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159
D19 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159
D20 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000
D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
D22 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159
D23 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 -3.14159
D24 0.00005 -0.00000 0.00000 -0.00005 -0.00005 -0.00000
Item Value Threshold Converged?
Maximum Force 0.000183 0.000450 YES
RMS Force 0.000059 0.000300 YES
Maximum Displacement 0.000363 0.001800 YES
RMS Displacement 0.000154 0.001200 YES
Predicted change in Energy=-1.979248D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3976 -DE/DX = -0.0002 !
! R2 R(1,3) 1.3976 -DE/DX = -0.0002 !
! R3 R(1,12) 1.0917 -DE/DX = 0.0 !
! R4 R(2,4) 1.0917 -DE/DX = 0.0 !
! R5 R(2,6) 1.3975 -DE/DX = -0.0002 !
! R6 R(3,5) 1.0917 -DE/DX = 0.0 !
! R7 R(3,7) 1.3976 -DE/DX = -0.0002 !
! R8 R(6,8) 1.0917 -DE/DX = 0.0 !
! R9 R(6,10) 1.3976 -DE/DX = -0.0002 !
! R10 R(7,9) 1.0917 -DE/DX = 0.0 !
! R11 R(7,10) 1.3975 -DE/DX = -0.0002 !
! R12 R(10,11) 1.0917 -DE/DX = 0.0 !
! A1 A(2,1,3) 119.9989 -DE/DX = 0.0 !
! A2 A(2,1,12) 120.0004 -DE/DX = 0.0 !
! A3 A(3,1,12) 120.0007 -DE/DX = 0.0 !
! A4 A(1,2,4) 119.9962 -DE/DX = 0.0 !
! A5 A(1,2,6) 120.0018 -DE/DX = 0.0 !
! A6 A(4,2,6) 120.0021 -DE/DX = 0.0 !
! A7 A(1,3,5) 119.9962 -DE/DX = 0.0 !
! A8 A(1,3,7) 119.9984 -DE/DX = 0.0 !
! A9 A(5,3,7) 120.0054 -DE/DX = 0.0 !
! A10 A(2,6,8) 120.0001 -DE/DX = 0.0 !
! A11 A(2,6,10) 119.9984 -DE/DX = 0.0 !
! A12 A(8,6,10) 120.0015 -DE/DX = 0.0 !
! A13 A(3,7,9) 119.9943 -DE/DX = 0.0 !
! A14 A(3,7,10) 120.0023 -DE/DX = 0.0 !
! A15 A(9,7,10) 120.0034 -DE/DX = 0.0 !
! A16 A(6,10,7) 120.0002 -DE/DX = 0.0 !
! A17 A(6,10,11) 119.9978 -DE/DX = 0.0 !
! A18 A(7,10,11) 120.002 -DE/DX = 0.0 !
! D1 D(3,1,2,4) 180.0009 -DE/DX = 0.0 !
! D2 D(3,1,2,6) 0.0012 -DE/DX = 0.0 !
! D3 D(12,1,2,4) 0.0004 -DE/DX = 0.0 !
! D4 D(12,1,2,6) 180.0007 -DE/DX = 0.0 !
! D5 D(2,1,3,5) -180.0011 -DE/DX = 0.0 !
! D6 D(2,1,3,7) -0.0012 -DE/DX = 0.0 !
! D7 D(12,1,3,5) -0.0006 -DE/DX = 0.0 !
! D8 D(12,1,3,7) -180.0007 -DE/DX = 0.0 !
! D9 D(1,2,6,8) 180.0007 -DE/DX = 0.0 !
! D10 D(1,2,6,10) -0.0005 -DE/DX = 0.0 !
! D11 D(4,2,6,8) 0.001 -DE/DX = 0.0 !
! D12 D(4,2,6,10) 179.9997 -DE/DX = 0.0 !
! D13 D(1,3,7,9) 179.9992 -DE/DX = 0.0 !
! D14 D(1,3,7,10) 0.0006 -DE/DX = 0.0 !
! D15 D(5,3,7,9) -0.001 -DE/DX = 0.0 !
! D16 D(5,3,7,10) 180.0004 -DE/DX = 0.0 !
! D17 D(2,6,10,7) -0.0001 -DE/DX = 0.0 !
! D18 D(2,6,10,11) -180.0013 -DE/DX = 0.0 !
! D19 D(8,6,10,7) 179.9986 -DE/DX = 0.0 !
! D20 D(8,6,10,11) -0.0026 -DE/DX = 0.0 !
! D21 D(3,7,10,6) 0.0001 -DE/DX = 0.0 !
! D22 D(3,7,10,11) 180.0013 -DE/DX = 0.0 !
! D23 D(9,7,10,6) -179.9985 -DE/DX = 0.0 !
! D24 D(9,7,10,11) 0.0027 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Aug 25 12:28:11 2025, MaxMem= 1703936000 cpu: 0.3 elap: 0.1
(Enter /home/netweb/gaussian/g16/l9999.exe)
Unable to Open any file for archive entry.
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@
The archive entry for this job was punched.
A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST
TIME HE BITES OFF MORE THAN HE CAN CHEW.
Job cpu time: 0 days 2 hours 13 minutes 18.1 seconds.
Elapsed time: 0 days 0 hours 19 minutes 38.1 seconds.
File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 45 Scr= 1
Normal termination of Gaussian 16 at Mon Aug 25 12:28:11 2025.
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