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wat-ani.log
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Entering Gaussian System, Link 0=g16
Input=wat-ani.com
Output=wat-ani.log
Initial command:
/hpc/applications/gaussian/g16c/g16/l1.exe "/scratch/users/user1/test-ani/g16/test-job/Gau-7244.inp" -scrdir="/scratch/users/user1/test-ani/g16/test-job/"
Entering Link 1 = /hpc/applications/gaussian/g16c/g16/l1.exe PID= 7245.
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: ES64L-G16RevC.01 3-Jul-2019
11-Jun-2021
******************************************
-------------------------------------------------------------
#p opt(loose,nomicro) freq external='./ani_calc-2x.sh' nosymm
-------------------------------------------------------------
1/7=-1,18=20,19=15,26=1,38=1/1,3;
2/9=110,12=2,15=1,17=6,18=5,40=1/2;
3/11=9,25=1,30=1,41=9900000,43=2,71=1/1;
4/20=17,22=1,24=3,68=-1,113=1,114=1/2;
6/7=2,8=2,9=2,10=2/1;
7/30=1,44=-1/16;
1/7=-1,18=20,19=15,26=1/3(2);
2/9=110,15=1/2;
99//99;
2/9=110,15=1/2;
3/11=9,25=1,30=1,41=9900000,43=2,71=1/1;
4/16=2,20=17,22=1,24=3,68=-1,113=1,114=1/2;
7/30=1,44=-1/16;
1/7=-1,18=20,19=15,26=1/3(-4);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2/1;
99/9=10/99;
Leave Link 1 at Fri Jun 11 11:44:27 2021, MaxMem= 0 cpu: 0.0 elap: 0.2
(Enter /hpc/applications/gaussian/g16c/g16/l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O 1.36537 -0.00007 0.10009
H 1.77443 0.76458 -0.30816
H 1.77489 -0.764 -0.30902
ITRead= 0 0 0
MicOpt= -1 -1 -1
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Jun 11 11:44:28 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.9585 estimate D2E/DX2 !
! R2 R(1,3) 0.9585 estimate D2E/DX2 !
! A1 A(2,1,3) 105.7648 estimate D2E/DX2 !
--------------------------------------------------------------------------------
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= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Jun 11 11:44:28 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 1.365366 -0.000067 0.100093
2 1 0 1.774431 0.764580 -0.308159
3 1 0 1.774890 -0.764005 -0.309024
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.958483 0.000000
3 H 0.958482 1.528585 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 843.9029963 429.2226991 284.5141867
Leave Link 202 at Fri Jun 11 11:44:28 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
7 basis functions, 21 primitive gaussians, 7 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1797718524 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Fri Jun 11 11:44:28 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l402.exe)
External calculation of energy and first derivatives.
Running external command "./ani_calc-2x.sh R"
input file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EIn"
output file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EOu"
message file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EMs"
fchk file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EFC"
mat. el file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EUF"
Generating mol.tmp
Recovered energy= -76.3881878507 dipole= 0.000000000000 0.000000000000 0.000000000000
Energy= -76.3881879 NIter= 0.
Dipole moment= 0.000000 0.000000 0.000000
Leave Link 402 at Fri Jun 11 11:44:35 2021, MaxMem= 104857600 cpu: 0.0 elap: 7.2
(Enter /hpc/applications/gaussian/g16c/g16/l601.exe)
Leave Link 601 at Fri Jun 11 11:44:35 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l716.exe)
Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.006747995 -0.000005170 0.006737934
2 1 0.003373174 0.002138448 -0.003367578
3 1 0.003374822 -0.002133278 -0.003370357
-------------------------------------------------------------------
Cartesian Forces: Max 0.006747995 RMS 0.004021148
Leave Link 716 at Fri Jun 11 11:44:35 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.004580819 RMS 0.004570919
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .45709D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55801
R2 0.00000 0.55801
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 0.16000 0.55801 0.55801
RFO step: Lambda=-2.04501799D-04 EMin= 1.60000000D-01
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.01407061 RMS(Int)= 0.00016645
Iteration 2 RMS(Cart)= 0.00017677 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.20D-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 1.81127 0.00458 0.00000 0.00820 0.00820 1.81947
R2 1.81127 0.00458 0.00000 0.00821 0.00821 1.81947
A1 1.84594 -0.00455 0.00000 -0.02841 -0.02841 1.81753
Item Value Threshold Converged?
Maximum Force 0.004581 0.002500 NO
RMS Force 0.004571 0.001667 NO
Maximum Displacement 0.012007 0.010000 NO
RMS Displacement 0.014156 0.006667 NO
Predicted change in Energy=-1.023473D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Jun 11 11:44:35 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 1.359012 -0.000072 0.106437
2 1 0 1.777609 0.759714 -0.311334
3 1 0 1.778066 -0.759133 -0.312193
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.962825 0.000000
3 H 0.962825 1.518847 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 805.9326027 434.7442955 282.4060012
Leave Link 202 at Fri Jun 11 11:44:35 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
7 basis functions, 21 primitive gaussians, 7 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1421539428 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Fri Jun 11 11:44:35 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l402.exe)
External calculation of energy and first derivatives.
Running external command "./ani_calc-2x.sh R"
input file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EIn"
output file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EOu"
message file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EMs"
fchk file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EFC"
mat. el file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EUF"
Generating mol.tmp
Recovered energy= -76.3882992052 dipole= 0.000000000000 0.000000000000 0.000000000000
Energy= -76.3882992 NIter= 0.
Dipole moment= 0.000000 0.000000 0.000000
Leave Link 402 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.1 elap: 7.2
(Enter /hpc/applications/gaussian/g16c/g16/l716.exe)
Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.000891485 -0.000000780 0.000890155
2 1 0.000445523 0.000737382 -0.000444663
3 1 0.000445962 -0.000736602 -0.000445492
-------------------------------------------------------------------
Cartesian Forces: Max 0.000891485 RMS 0.000620663
Leave Link 716 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/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 0.000968520 RMS 0.000792126
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .79213D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -1.11D-04 DEPred=-1.02D-04 R= 1.09D+00
TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 5.0454D-01 9.2074D-02
Trust test= 1.09D+00 RLast= 3.07D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 A1
R1 0.52541
R2 -0.03260 0.52541
A1 0.01520 0.01520 0.16618
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.16477 0.49421 0.55801
RFO step: Lambda=-2.15627892D-06 EMin= 1.64769519D-01
Quartic linear search produced a step of 0.09736.
Iteration 1 RMS(Cart)= 0.00124452 RMS(Int)= 0.00000055
Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.10D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81947 0.00097 0.00080 0.00119 0.00199 1.82147
R2 1.81947 0.00097 0.00080 0.00119 0.00199 1.82147
A1 1.81753 -0.00008 -0.00277 0.00193 -0.00084 1.81669
Item Value Threshold Converged?
Maximum Force 0.000969 0.002500 YES
RMS Force 0.000792 0.001667 YES
Maximum Displacement 0.001100 0.010000 YES
RMS Displacement 0.001244 0.006667 YES
Predicted change in Energy=-1.962244D-06
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.9628 -DE/DX = 0.001 !
! R2 R(1,3) 0.9628 -DE/DX = 0.001 !
! A1 A(2,1,3) 104.1369 -DE/DX = -0.0001 !
--------------------------------------------------------------------------------
Largest change from initial coordinates is atom 1 0.007 Angstoms.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 1.359012 -0.000072 0.106437
2 1 0 1.777609 0.759714 -0.311334
3 1 0 1.778066 -0.759133 -0.312193
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.962825 0.000000
3 H 0.962825 1.518847 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 805.9326027 434.7442955 282.4060012
Leave Link 202 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l601.exe)
Leave Link 601 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l9999.exe)
Unable to Open any file for archive entry.
1\1\GINC-P016\FOpt\External='./ani_calc-2x.sh'\ZDO\H2O1\user1\11-Jun
-2021\0\\#p opt(loose,nomicro) freq external='./ani_calc-2x.sh' nosymm
\\Title Card Required\\0,1\O,1.3590120824,-0.0000719947,0.1064374542\H
,1.7776090626,0.7597140029,-0.3113339256\H,1.778065985,-0.7591328682,-
0.3121931186\\Version=ES64L-G16RevC.01\HF=-76.3882992\RMSD=0.000e+00\R
MSF=6.207e-04\Dipole=0.,0.,0.\PG=CS [SG(H2O1)]\\@
The archive entry for this job was punched.
IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST,
IN THE FINAL ANALYSIS,
JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS
THAT WE DEFINE THE WORLD AROUND US.
-- GILBERT GROSVENOR
Leave Link 9999 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.1
Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds.
Elapsed time: 0 days 0 hours 0 minutes 15.4 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 16 at Fri Jun 11 11:44:43 2021.
(Enter /hpc/applications/gaussian/g16c/g16/l1.exe)
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk External='./ani_calc-2
x.sh'/ZDO Freq
----------------------------------------------------------------------
1/7=-1,10=4,18=10,29=7,30=1,38=1,40=1/1,3;
2/12=2,15=1,40=1/2;
3/11=9,14=-4,25=1,30=1,41=9900000,43=2,70=40000002,71=2,116=-2,140=1/1;
4/20=17,22=2,24=3,68=-1,113=1,114=1/2;
6/7=2,8=2,9=2,10=2/1;
7/8=1,25=1,30=1,44=-1/16;
1/7=-1,10=4,18=10,30=1/3;
99//99;
Leave Link 1 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l101.exe)
Structure from the checkpoint file: "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.chk"
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file. (old form).
O,0,1.3590120824,-0.0000719947,0.1064374542
H,0,1.7776090626,0.7597140029,-0.3113339256
H,0,1.778065985,-0.7591328682,-0.3121931186
Recover connectivity data from disk.
ITRead= 0 0 0
MicOpt= -1 -1 -1
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 5.6000000 1.0000000 1.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
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 Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 1.359012 -0.000072 0.106437
2 1 0 1.777609 0.759714 -0.311334
3 1 0 1.778066 -0.759133 -0.312193
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.962825 0.000000
3 H 0.962825 1.518847 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 805.9326027 434.7442955 282.4060012
Leave Link 202 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
7 basis functions, 21 primitive gaussians, 7 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1421539428 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Fri Jun 11 11:44:43 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l402.exe)
External calculation of energy, first and second derivatives.
Running external command "./ani_calc-2x.sh R"
input file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EIn"
output file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EOu"
message file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EMs"
fchk file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EFC"
mat. el file "/scratch/users/user1/test-ani/g16/test-job/Gau-7245.EUF"
Generating mol.tmp
Recovered energy= -76.3882992052 dipole= 0.000000000000 0.000000000000 0.000000000000
Energy= -76.3882992 NIter= 0.
Dipole moment= 0.000000 0.000000 0.000000
Leave Link 402 at Fri Jun 11 11:44:58 2021, MaxMem= 104857600 cpu: 0.0 elap: 14.3
(Enter /hpc/applications/gaussian/g16c/g16/l601.exe)
Leave Link 601 at Fri Jun 11 11:44:58 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l716.exe)
Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00
Full mass-weighted force constant matrix:
Low frequencies --- -128.9467 -120.7194 -116.0384 -0.0012 -0.0000 0.0000
Low frequencies --- 1718.1701 3822.4092 3942.2725
Diagonal vibrational polarizability:
0.0000000 0.0000000 0.0000000
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 -- 1718.1701 3822.4092 3942.2725
Red. masses -- 1.0825 1.0453 1.0815
Frc consts -- 1.8828 8.9986 9.9030
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 8 -0.05 -0.00 0.05 -0.04 -0.00 0.04 0.00 -0.07 -0.00
2 1 0.40 -0.43 -0.40 0.28 0.58 -0.28 0.31 0.56 -0.31
3 1 0.40 0.43 -0.40 0.28 -0.58 -0.28 -0.31 0.56 0.31
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 8 and mass 15.99491
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 1 and mass 1.00783
Molecular mass: 18.01056 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 2.23932 4.15127 6.39059
X -0.00030 0.70763 0.70658
Y 1.00000 0.00061 -0.00019
Z 0.00057 -0.70658 0.70763
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 38.67867 20.86444 13.55335
Rotational constants (GHZ): 805.93260 434.74430 282.40600
Zero-point vibrational energy 56720.0 (Joules/Mol)
13.55642 (Kcal/Mol)
Vibrational temperatures: 2472.06 5499.59 5672.05
(Kelvin)
Zero-point correction= 0.021604 (Hartree/Particle)
Thermal correction to Energy= 0.024438
Thermal correction to Enthalpy= 0.025382
Thermal correction to Gibbs Free Energy= 0.003301
Sum of electronic and zero-point Energies= -76.366696
Sum of electronic and thermal Energies= -76.363861
Sum of electronic and thermal Enthalpies= -76.362917
Sum of electronic and thermal Free Energies= -76.384998
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 15.335 5.996 46.474
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 34.608
Rotational 0.889 2.981 11.861
Vibrational 13.558 0.034 0.005
Q Log10(Q) Ln(Q)
Total Bot 0.303176D-01 -1.518305 -3.496026
Total V=0 0.262191D+09 8.418618 19.384585
Vib (Bot) 0.115661D-09 -9.936814 -22.880361
Vib (V=0) 0.100025D+01 0.000109 0.000251
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.300431D+07 6.477745 14.915559
Rotational 0.872499D+02 1.940765 4.468776
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.000891485 -0.000000780 0.000890155
2 1 0.000445523 0.000737382 -0.000444663
3 1 0.000445962 -0.000736602 -0.000445492
-------------------------------------------------------------------
Cartesian Forces: Max 0.000891485 RMS 0.000620663
Force constants in Cartesian coordinates:
1 2 3 4 5
1 0.234855D+00
2 -0.163855D-05 0.683459D+00
3 -0.235629D+00 0.183257D-03 0.234152D+00
4 -0.117328D+00 -0.188775D+00 0.117666D+00 0.110413D+00
5 -0.140670D+00 -0.342015D+00 0.140370D+00 0.164707D+00 0.373727D+00
6 0.117678D+00 0.188403D+00 -0.116890D+00 -0.110742D+00 -0.164362D+00
7 -0.117526D+00 0.188777D+00 0.117964D+00 0.691501D-02 -0.240370D-01
8 0.140672D+00 -0.341444D+00 -0.140553D+00 0.240680D-01 -0.317124D-01
9 0.117951D+00 -0.188586D+00 -0.117262D+00 -0.692310D-02 0.239927D-01
6 7 8 9
6 0.109995D+00
7 -0.693586D-02 0.110611D+00
8 -0.240406D-01 -0.164740D+00 0.373157D+00
9 0.689432D-02 -0.111028D+00 0.164593D+00 0.110368D+00
Leave Link 716 at Fri Jun 11 11:44:58 2021, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /hpc/applications/gaussian/g16c/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
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.
The second derivative matrix:
X1 Y1 Z1 X2 Y2
X1 0.23485
Y1 -0.00000 0.68346
Z1 -0.23563 0.00018 0.23415
X2 -0.11733 -0.18878 0.11767 0.11041
Y2 -0.14067 -0.34201 0.14037 0.16471 0.37373
Z2 0.11768 0.18840 -0.11689 -0.11074 -0.16436
X3 -0.11753 0.18878 0.11796 0.00692 -0.02404
Y3 0.14067 -0.34144 -0.14055 0.02407 -0.03171
Z3 0.11795 -0.18859 -0.11726 -0.00692 0.02399
Z2 X3 Y3 Z3
Z2 0.11000
X3 -0.00694 0.11061
Y3 -0.02404 -0.16474 0.37316
Z3 0.00689 -0.11103 0.16459 0.11037
ITU= 0
Eigenvalues --- 0.16477 0.78841 0.98616
Angle between quadratic step and forces= 23.27 degrees.
Linear search not attempted -- first point.
B after Tr= -0.000349 -0.000000 0.000348
Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 2.56816 -0.00089 0.00000 -0.00057 -0.00092 2.56724
Y1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014
Z1 0.20114 0.00089 0.00000 0.00057 0.00092 0.20206
X2 3.35919 0.00045 0.00000 0.00081 0.00046 3.35965
Y2 1.43565 0.00074 0.00000 0.00086 0.00086 1.43651
Z2 -0.58834 -0.00044 0.00000 -0.00081 -0.00046 -0.58879
X3 3.36006 0.00045 0.00000 0.00081 0.00046 3.36052
Y3 -1.43455 -0.00074 0.00000 -0.00086 -0.00086 -1.43541
Z3 -0.58996 -0.00045 0.00000 -0.00081 -0.00046 -0.59042
Item Value Threshold Converged?
Maximum Force 0.000891 0.002500 YES
RMS Force 0.000621 0.001667 YES
Maximum Displacement 0.000920 0.010000 YES
RMS Displacement 0.000669 0.006667 YES
Predicted change in Energy=-1.864023D-06
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Jun 11 11:44:58 2021, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /hpc/applications/gaussian/g16c/g16/l9999.exe)
Unable to Open any file for archive entry.
1\1\GINC-P016\Freq\External='./ani_calc-2x.sh'\ZDO\H2O1\user1\11-Jun
-2021\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk External='./a
ni_calc-2x.sh'/ZDO Freq\\Title Card Required\\0,1\O,1.3590120824,-0.00
00719947,0.1064374542\H,1.7776090626,0.7597140029,-0.3113339256\H,1.77
8065985,-0.7591328682,-0.3121931186\\Version=ES64L-G16RevC.01\HF=-76.3
882992\RMSD=0.000e+00\RMSF=6.207e-04\ZeroPoint=0.0216035\Thermal=0.024
438\ETot=-76.3638612\HTot=-76.362917\GTot=-76.3849983\Dipole=0.,0.,0.\
PG=CS [SG(H2O1)]\NImag=0\\0.23485467,-0.00000164,0.68345942,-0.2356292
5,0.00018326,0.23415166,-0.11732823,-0.18877517,0.11766559,0.11041322,
-0.14067018,-0.34201492,0.14036958,0.16470713,0.37372729,0.11767835,0.
18840286,-0.11688975,-0.11074249,-0.16436230,0.10999543,-0.11752644,0.
18877681,0.11796366,0.00691501,-0.02403696,-0.00693586,0.11061143,0.14
067181,-0.34144450,-0.14055284,0.02406804,-0.03171237,-0.02404056,-0.1
6473985,0.37315687,0.11795090,-0.18858612,-0.11726191,-0.00692310,0.02
399272,0.00689432,-0.11102780,0.16459341,0.11036759\\0.00089148,0.0000
0078,-0.00089016,-0.00044552,-0.00073738,0.00044466,-0.00044596,0.0007
3660,0.00044549\\\@
The archive entry for this job was punched.
TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS
BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE.
-- KONRAD LORENZ
Job cpu time: 0 days 0 hours 0 minutes 0.7 seconds.
Elapsed time: 0 days 0 hours 0 minutes 14.8 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 16 at Fri Jun 11 11:44:58 2021.