loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6d60670292
srDFT_G2/Ref/Molecules/g09/H2O.out

1126 lines
62 KiB
Plaintext
Raw Normal View History

g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=H2O.inp
Output=H2O.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39902.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39903.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
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 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:56:08 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 OH
H 1 OH 2 HOH
Variables:
OH 0.9621
HOH 103.71685
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 Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.962102
3 1 0 0.934663 0.000000 -0.228137
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.962102 0.000000
3 H 0.962102 1.513362 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.118840
2 1 0 0.000000 0.756681 -0.475361
3 1 0 0.000000 -0.756681 -0.475361
---------------------------------------------------------------------
Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917
Leave Link 202 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 32 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.224575418368
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.224575418368
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.224575418368
0.1185000000D+01 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.429920183864 -0.898301673472
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.429920183864 -0.898301673472
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.429920183864 -0.898301673472
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.429920183864 -0.898301673472
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.429920183864 -0.898301673472
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.429920183864 -0.898301673472
0.7270000000D+00 0.1000000000D+01
There are 12 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
24 basis functions, 47 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1500165173 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 24 RedAO= T EigKep= 5.44D-02 NBF= 11 2 4 7
NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7
Leave Link 302 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -76.1138852111947
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1)
(A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017.
IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476
LenX= 33507476 LenY= 33506410
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.
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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -75.9429430012041
DIIS: error= 7.80D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.9429430012041 IErMin= 1 ErrMin= 7.80D-02
ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01
IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.556 Goal= None Shift= 0.000
GapD= 0.556 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.18D-02 MaxDP=1.18D-01 OVMax= 1.27D-01
Cycle 2 Pass 1 IDiag 1:
E= -75.9997559704800 Delta-E= -0.056812969276 Rises=F Damp=F
DIIS: error= 4.92D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -75.9997559704800 IErMin= 2 ErrMin= 4.92D-02
ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 1.24D-01
IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01
Coeff-Com: 0.350D+00 0.650D+00
Coeff-En: 0.955D-01 0.905D+00
Coeff: 0.225D+00 0.775D+00
Gap= 0.700 Goal= None Shift= 0.000
RMSDP=5.47D-03 MaxDP=5.69D-02 DE=-5.68D-02 OVMax= 4.87D-02
Cycle 3 Pass 1 IDiag 1:
E= -76.0250573882485 Delta-E= -0.025301417768 Rises=F Damp=F
DIIS: error= 1.09D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.0250573882485 IErMin= 3 ErrMin= 1.09D-02
ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 3.97D-02
IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
Coeff-Com: -0.348D-01 0.142D+00 0.893D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.310D-01 0.126D+00 0.905D+00
Gap= 0.674 Goal= None Shift= 0.000
RMSDP=1.09D-03 MaxDP=1.08D-02 DE=-2.53D-02 OVMax= 1.24D-02
Cycle 4 Pass 1 IDiag 1:
E= -76.0265068769721 Delta-E= -0.001449488724 Rises=F Damp=F
DIIS: error= 1.34D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.0265068769721 IErMin= 4 ErrMin= 1.34D-03
ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.98D-03
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02
Coeff-Com: 0.735D-02-0.681D-01-0.259D+00 0.132D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.725D-02-0.672D-01-0.255D+00 0.132D+01
Gap= 0.677 Goal= None Shift= 0.000
RMSDP=1.58D-04 MaxDP=1.87D-03 DE=-1.45D-03 OVMax= 1.70D-03
Cycle 5 Pass 1 IDiag 1:
E= -76.0265258048151 Delta-E= -0.000018927843 Rises=F Damp=F
DIIS: error= 1.53D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.0265258048151 IErMin= 5 ErrMin= 1.53D-04
ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.75D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
Coeff-Com: -0.722D-04 0.567D-02 0.139D-01-0.217D+00 0.120D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.721D-04 0.566D-02 0.139D-01-0.216D+00 0.120D+01
Gap= 0.678 Goal= None Shift= 0.000
RMSDP=3.22D-05 MaxDP=2.88D-04 DE=-1.89D-05 OVMax= 4.14D-04
Cycle 6 Pass 1 IDiag 1:
E= -76.0265262498658 Delta-E= -0.000000445051 Rises=F Damp=F
DIIS: error= 2.59D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -76.0265262498658 IErMin= 6 ErrMin= 2.59D-05
ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.83D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01
Coeff: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01
Gap= 0.678 Goal= None Shift= 0.000
RMSDP=7.41D-06 MaxDP=5.83D-05 DE=-4.45D-07 OVMax= 9.82D-05
Cycle 7 Pass 1 IDiag 1:
E= -76.0265262679069 Delta-E= -0.000000018041 Rises=F Damp=F
DIIS: error= 4.09D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -76.0265262679069 IErMin= 7 ErrMin= 4.09D-06
ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 6.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00
Coeff-Com: 0.143D+01
Coeff: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00
Coeff: 0.143D+01
Gap= 0.678 Goal= None Shift= 0.000
RMSDP=1.23D-06 MaxDP=1.41D-05 DE=-1.80D-08 OVMax= 1.78D-05
Cycle 8 Pass 1 IDiag 1:
E= -76.0265262686691 Delta-E= -0.000000000762 Rises=F Damp=F
DIIS: error= 9.06D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -76.0265262686691 IErMin= 8 ErrMin= 9.06D-07
ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 2.99D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01
Coeff-Com: -0.423D+00 0.134D+01
Coeff: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01
Coeff: -0.423D+00 0.134D+01
Gap= 0.678 Goal= None Shift= 0.000
RMSDP=2.17D-07 MaxDP=1.70D-06 DE=-7.62D-10 OVMax= 2.91D-06
Cycle 9 Pass 1 IDiag 1:
E= -76.0265262686904 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 7.87D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -76.0265262686904 IErMin= 9 ErrMin= 7.87D-08
ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 8.34D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01
Coeff-Com: 0.758D-01-0.353D+00 0.129D+01
Coeff: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01
Coeff: 0.758D-01-0.353D+00 0.129D+01
Gap= 0.678 Goal= None Shift= 0.000
RMSDP=3.25D-08 MaxDP=2.72D-07 DE=-2.13D-11 OVMax= 4.20D-07
Cycle 10 Pass 1 IDiag 1:
E= -76.0265262686907 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.25D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -76.0265262686907 IErMin=10 ErrMin= 1.25D-08
ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 1.26D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03
Coeff-Com: -0.917D-02 0.506D-01-0.254D+00 0.121D+01
Coeff: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03
Coeff: -0.917D-02 0.506D-01-0.254D+00 0.121D+01
Gap= 0.678 Goal= None Shift= 0.000
RMSDP=3.91D-09 MaxDP=2.48D-08 DE=-3.69D-13 OVMax= 4.53D-08
SCF Done: E(ROHF) = -76.0265262687 A.U. after 10 cycles
NFock= 10 Conv=0.39D-08 -V/T= 2.0007
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.597132524011D+01 PE=-1.990400412795D+02 EE= 3.789217325339D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 6.03D-05
Largest core mixing into a valence orbital is 1.71D-05
Largest valence mixing into a core orbital is 6.03D-05
Largest core mixing into a valence orbital is 1.71D-05
Range of M.O.s used for correlation: 2 24
NBasis= 24 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19
Singles contribution to E2= -0.2564126025D-16
Leave Link 801 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33378599
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
LTotAB= 6396 MaxLAS= 23184 LenRXY= 0
NonZer= 16992 LenScr= 720896 LnRSAI= 23184
LnScr1= 720896 LExtra= 0 Total= 1476670
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 33378599
LASXX= 5298 LTotXX= 5298 LenRXX= 9698
LTotAB= 4400 MaxLAS= 23184 LenRXY= 0
NonZer= 14996 LenScr= 720896 LnRSAI= 23184
LnScr1= 720896 LExtra= 0 Total= 1474674
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6295567342D-02 E2= -0.2539479595D-01
alpha-beta T2 = 0.3772028504D-01 E2= -0.1512622640D+00
beta-beta T2 = 0.6295567342D-02 E2= -0.2539479595D-01
ANorm= 0.1024847023D+01
E2 = -0.2020518558D+00 EUMP2 = -0.76228578124540D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.76026526269D+02 E(PMP2)= -0.76228578125D+02
Leave Link 804 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704.
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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.87622318D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.7158411D-02 conv= 1.00D-05.
RLE energy= -0.2002554759
E3= -0.69497376D-02 EROMP3= -0.76235527862D+02
E4(SDQ)= -0.22944417D-02 ROMP4(SDQ)= -0.76237822304D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20023936 E(Corr)= -76.226765630
NORM(A)= 0.10243829D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5175747D-01 conv= 1.00D-05.
RLE energy= -0.2010858288
DE(Corr)= -0.20700071 E(CORR)= -76.233526976 Delta=-6.76D-03
NORM(A)= 0.10245467D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3762731D-01 conv= 1.00D-05.
RLE energy= -0.2110965176
DE(Corr)= -0.20741294 E(CORR)= -76.233939205 Delta=-4.12D-04
NORM(A)= 0.10278477D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.2542058D-02 conv= 1.00D-05.
RLE energy= -0.2132632479
DE(Corr)= -0.21129349 E(CORR)= -76.237819758 Delta=-3.88D-03
NORM(A)= 0.10289653D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.1878657D-02 conv= 1.00D-05.
RLE energy= -0.2108945293
DE(Corr)= -0.21227911 E(CORR)= -76.238805376 Delta=-9.86D-04
NORM(A)= 0.10279232D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.6982334D-03 conv= 1.00D-05.
RLE energy= -0.2116093789
DE(Corr)= -0.21131601 E(CORR)= -76.237842274 Delta= 9.63D-04
NORM(A)= 0.10282415D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8307163D-04 conv= 1.00D-05.
RLE energy= -0.2116123793
DE(Corr)= -0.21161326 E(CORR)= -76.238139531 Delta=-2.97D-04
NORM(A)= 0.10282433D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.1440484D-05 conv= 1.00D-05.
RLE energy= -0.2116123545
DE(Corr)= -0.21161217 E(CORR)= -76.238138435 Delta= 1.10D-06
NORM(A)= 0.10282438D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4639794D-05 conv= 1.00D-05.
RLE energy= -0.2116123329
DE(Corr)= -0.21161238 E(CORR)= -76.238138647 Delta=-2.13D-07
NORM(A)= 0.10282439D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.5855734D-06 conv= 1.00D-05.
RLE energy= -0.2116123330
DE(Corr)= -0.21161232 E(CORR)= -76.238138590 Delta= 5.70D-08
NORM(A)= 0.10282439D+01
CI/CC converged in 10 iterations to DelEn= 5.70D-08 Conv= 1.00D-07 ErrA1= 3.59D-06 Conv= 1.00D-05
Largest amplitude= 5.14D-02
Time for triples= 2.72 seconds.
T4(CCSD)= -0.31510854D-02
T5(CCSD)= 0.94754238D-04
CCSD(T)= -0.76241194921D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
(A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309
Alpha virt. eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448
Alpha virt. eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933
Alpha virt. eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552
Alpha virt. eigenvalues -- 3.33113 3.50741 3.85460 4.14650
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309
1 1 O 1S 0.99710 -0.20857 0.00000 -0.07054 0.00000
2 2S 0.01525 0.44304 0.00000 0.15085 0.00000
3 3S -0.00269 0.37852 0.00000 0.35043 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.63144
5 4PY 0.00000 0.00000 0.48978 0.00000 0.00000
6 4PZ -0.00176 -0.07857 0.00000 0.54400 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.49571
8 5PY 0.00000 0.00000 0.22470 0.00000 0.00000
9 5PZ 0.00050 0.01259 0.00000 0.36368 0.00000
10 6D 0 0.00001 0.00134 0.00000 -0.01790 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01822
12 6D-1 0.00000 0.00000 -0.02674 0.00000 0.00000
13 6D+2 -0.00012 -0.00291 0.00000 0.00456 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00021 0.19198 0.32651 -0.20778 0.00000
16 2S 0.00042 0.01016 0.09136 -0.04134 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.03094
18 3PY 0.00055 -0.03683 -0.02302 0.03191 0.00000
19 3PZ -0.00048 0.02067 0.03275 0.00709 0.00000
20 3 H 1S -0.00021 0.19198 -0.32651 -0.20778 0.00000
21 2S 0.00042 0.01016 -0.09136 -0.04134 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.03094
23 3PY -0.00055 0.03683 -0.02302 -0.03191 0.00000
24 3PZ -0.00048 0.02067 -0.03275 0.00709 0.00000
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448
1 1 O 1S -0.08451 0.00000 0.00000 0.04986 0.04940
2 2S 0.07152 0.00000 0.00000 -0.26026 -0.12098
3 3S 0.99622 0.00000 0.00000 0.33194 -0.73095
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.28499 -0.26696 0.00000 0.00000
6 4PZ -0.19315 0.00000 0.00000 0.33566 -0.75126
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.66990 -0.45267 0.00000 0.00000
9 5PZ -0.34084 0.00000 0.00000 -0.01509 1.27495
10 6D 0 0.00777 0.00000 0.00000 0.00254 -0.01367
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.02083 -0.11123 0.00000 0.00000
13 6D+2 -0.00967 0.00000 0.00000 -0.10602 -0.00851
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.05907 0.02770 0.94394 0.78679 0.54680
16 2S -0.82658 1.43911 -0.69697 -0.55208 0.10850
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.01701 -0.02037 0.07269 0.29345 -0.07742
19 3PZ -0.01617 0.01667 -0.14948 -0.06326 0.25551
20 3 H 1S -0.05907 -0.02770 -0.94394 0.78679 0.54680
21 2S -0.82658 -1.43911 0.69697 -0.55208 0.10850
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.01701 -0.02037 0.07269 -0.29345 0.07742
24 3PZ -0.01617 -0.01667 0.14948 -0.06326 0.25551
11 12 13 14 15
(B1)--V (B2)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933
1 1 O 1S 0.00000 0.00000 0.03835 0.00000 0.00000
2 2S 0.00000 0.00000 -0.51526 0.00000 0.00000
3 3S 0.00000 0.00000 0.46033 0.00000 0.00000
4 4PX -0.96778 0.00000 0.00000 0.00000 -0.01078
5 4PY 0.00000 -0.73875 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.13457 0.00000 0.00000
7 5PX 1.02106 0.00000 0.00000 0.00000 -0.63626
8 5PY 0.00000 1.75564 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.75542 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.11818 0.00000 0.00000
11 6D+1 0.00316 0.00000 0.00000 0.00000 -0.16105
12 6D-1 0.00000 -0.04360 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00669 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.13224 0.00000
15 2 H 1S 0.00000 -0.37300 0.34614 0.00000 0.00000
16 2S 0.00000 -0.82034 -0.20185 0.00000 0.00000
17 3PX 0.01326 0.00000 0.00000 0.68581 0.76499
18 3PY 0.00000 0.29955 -0.34255 0.00000 0.00000
19 3PZ 0.00000 -0.18895 -0.53623 0.00000 0.00000
20 3 H 1S 0.00000 0.37300 0.34614 0.00000 0.00000
21 2S 0.00000 0.82034 -0.20185 0.00000 0.00000
22 3PX 0.01326 0.00000 0.00000 -0.68581 0.76499
23 3PY 0.00000 0.29955 0.34255 0.00000 0.00000
24 3PZ 0.00000 0.18895 -0.53623 0.00000 0.00000
16 17 18 19 20
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552
1 1 O 1S -0.00099 0.00000 0.00000 -0.05386 0.00000
2 2S -1.61224 0.00000 0.00000 0.71306 0.00000
3 3S 3.03176 0.00000 0.00000 0.79964 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.01376
5 4PY 0.00000 -0.00254 0.82983 0.00000 0.00000
6 4PZ -0.10350 0.00000 0.00000 -0.67095 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.30964
8 5PY 0.00000 0.88567 0.14202 0.00000 0.00000
9 5PZ -0.96845 0.00000 0.00000 -0.18095 0.00000
10 6D 0 -0.11282 0.00000 0.00000 -0.05079 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 1.04233
12 6D-1 0.00000 0.02948 0.13526 0.00000 0.00000
13 6D+2 0.10905 0.00000 0.00000 0.21480 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.82420 -0.37868 -0.28386 -0.47267 0.00000
16 2S -0.38706 -0.08949 -0.33106 -0.16098 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.39646
18 3PY 0.36699 -0.46899 0.72550 0.73770 0.00000
19 3PZ 0.01090 -0.69582 -0.54865 -0.54399 0.00000
20 3 H 1S -0.82420 0.37868 0.28386 -0.47267 0.00000
21 2S -0.38706 0.08949 0.33106 -0.16098 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.39646
23 3PY -0.36699 -0.46899 0.72550 -0.73770 0.00000
24 3PZ 0.01090 0.69582 0.54865 -0.54399 0.00000
21 22 23 24
(A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 3.33113 3.50741 3.85460 4.14650
1 1 O 1S 0.00000 -0.01277 -0.06355 0.00000
2 2S 0.00000 -0.15330 -0.19988 0.00000
3 3S 0.00000 0.50666 2.26607 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.45787
6 4PZ 0.00000 -0.00692 -0.39814 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -1.13209
9 5PZ 0.00000 -0.51538 -0.93852 0.00000
10 6D 0 0.00000 1.07863 0.17394 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 1.32514
13 6D+2 0.00000 0.20922 -1.14966 0.00000
14 6D-2 1.06366 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.27961 -1.22996 1.07037
16 2S 0.00000 -0.03231 -0.19200 0.28736
17 3PX -0.36750 0.00000 0.00000 0.00000
18 3PY 0.00000 0.33796 0.62010 -0.59955
19 3PZ 0.00000 0.32002 -0.48590 0.49906
20 3 H 1S 0.00000 -0.27961 -1.22996 -1.07037
21 2S 0.00000 -0.03231 -0.19200 -0.28736
22 3PX 0.36750 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.33796 -0.62010 -0.59955
24 3PZ 0.00000 0.32002 -0.48590 -0.49906
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04268
2 2S -0.08784 0.21927
3 3S -0.10635 0.22052 0.26609
4 4PX 0.00000 0.00000 0.00000 0.39872
5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989
6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005
9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000
10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310
13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992
16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475
17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000
18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128
19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604
20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992
21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475
22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000
23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128
24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604
6 7 8 9 10
6 4PZ 0.30212
7 5PX 0.00000 0.24572
8 5PY 0.00000 0.00000 0.05049
9 5PZ 0.19685 0.00000 0.00000 0.13242
10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032
11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000
13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398
16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075
17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000
18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062
19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010
20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398
21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075
22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000
23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062
24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010
11 12 13 14 15
11 6D+1 0.00033
12 6D-1 0.00000 0.00071
13 6D+2 0.00000 0.00000 0.00003
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664
16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037
17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122
19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319
20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658
21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929
22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618
24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820
16 17 18 19 20
16 2S 0.01016
17 3PX 0.00000 0.00096
18 3PY -0.00380 0.00000 0.00291
19 3PZ 0.00291 0.00000 -0.00129 0.00155
20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664
21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037
22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000
23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122
24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319
21 22 23 24
21 2S 0.01016
22 3PX 0.00000 0.00096
23 3PY 0.00380 0.00000 0.00291
24 3PZ 0.00291 0.00000 0.00129 0.00155
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04268
2 2S -0.08784 0.21927
3 3S -0.10635 0.22052 0.26609
4 4PX 0.00000 0.00000 0.00000 0.39872
5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989
6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005
9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000
10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310
13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992
16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475
17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000
18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128
19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604
20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992
21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475
22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000
23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128
24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604
6 7 8 9 10
6 4PZ 0.30212
7 5PX 0.00000 0.24572
8 5PY 0.00000 0.00000 0.05049
9 5PZ 0.19685 0.00000 0.00000 0.13242
10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032
11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000
13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398
16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075
17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000
18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062
19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010
20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398
21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075
22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000
23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062
24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010
11 12 13 14 15
11 6D+1 0.00033
12 6D-1 0.00000 0.00071
13 6D+2 0.00000 0.00000 0.00003
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664
16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037
17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122
19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319
20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658
21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929
22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618
24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820
16 17 18 19 20
16 2S 0.01016
17 3PX 0.00000 0.00096
18 3PY -0.00380 0.00000 0.00291
19 3PZ 0.00291 0.00000 -0.00129 0.00155
20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664
21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037
22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000
23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122
24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319
21 22 23 24
21 2S 0.01016
22 3PX 0.00000 0.00096
23 3PY 0.00380 0.00000 0.00291
24 3PZ 0.00291 0.00000 0.00129 0.00155
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.08537
2 2S -0.03956 0.43855
3 3S -0.03910 0.34941 0.53218
4 4PX 0.00000 0.00000 0.00000 0.79744
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47977
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31381 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11033
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042
16 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748
17 3PX 0.00000 0.00000 0.00000 0.00754 0.00000
18 3PY -0.00097 0.00810 0.00170 0.00000 0.00364
19 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893
20 3 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042
21 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748
22 3PX 0.00000 0.00000 0.00000 0.00754 0.00000
23 3PY -0.00097 0.00810 0.00170 0.00000 0.00364
24 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893
6 7 8 9 10
6 4PZ 0.60423
7 5PX 0.00000 0.49145
8 5PY 0.00000 0.00000 0.10098
9 5PZ 0.19735 0.00000 0.00000 0.26484
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00064
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013
16 2S 0.00306 0.00000 0.01268 0.00723 0.00000
17 3PX 0.00000 0.01194 0.00000 0.00000 0.00000
18 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022
19 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004
20 3 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013
21 2S 0.00306 0.00000 0.01268 0.00723 0.00000
22 3PX 0.00000 0.01194 0.00000 0.00000 0.00000
23 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022
24 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004
11 12 13 14 15
11 6D+1 0.00066
12 6D-1 0.00000 0.00143
13 6D+2 0.00000 0.00000 0.00006
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00337 0.00037 0.00000 0.37328
16 2S 0.00000 0.00010 0.00001 0.00000 0.05530
17 3PX 0.00022 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000
19 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000
20 3 H 1S 0.00000 0.00337 0.00037 0.00000 -0.00645
21 2S 0.00000 0.00010 0.00001 0.00000 -0.01188
22 3PX 0.00022 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00198
24 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000
16 17 18 19 20
16 2S 0.02032
17 3PX 0.00000 0.00191
18 3PY 0.00000 0.00000 0.00581
19 3PZ 0.00000 0.00000 0.00000 0.00310
20 3 H 1S -0.01188 0.00000 0.00198 0.00000 0.37328
21 2S -0.00794 0.00000 -0.00014 0.00000 0.05530
22 3PX 0.00000 0.00010 0.00000 0.00000 0.00000
23 3PY -0.00014 0.00000 0.00093 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
21 22 23 24
21 2S 0.02032
22 3PX 0.00000 0.00191
23 3PY 0.00000 0.00000 0.00581
24 3PZ 0.00000 0.00000 0.00000 0.00310
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99870 0.99935 0.99935 0.00000
2 2S 0.83703 0.41852 0.41852 0.00000
3 3S 0.82806 0.41403 0.41403 0.00000
4 4PX 1.12634 0.56317 0.56317 0.00000
5 4PY 0.77103 0.38552 0.38552 0.00000
6 4PZ 0.91862 0.45931 0.45931 0.00000
7 5PX 0.82913 0.41456 0.41456 0.00000
8 5PY 0.38605 0.19302 0.19302 0.00000
9 5PZ 0.60233 0.30117 0.30117 0.00000
10 6D 0 0.00142 0.00071 0.00071 0.00000
11 6D+1 0.00110 0.00055 0.00055 0.00000
12 6D-1 0.00890 0.00445 0.00445 0.00000
13 6D+2 0.00081 0.00041 0.00041 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.68789 0.34395 0.34395 0.00000
16 2S 0.07139 0.03570 0.03570 0.00000
17 3PX 0.02171 0.01086 0.01086 0.00000
18 3PY 0.03754 0.01877 0.01877 0.00000
19 3PZ 0.02669 0.01335 0.01335 0.00000
20 3 H 1S 0.68789 0.34395 0.34395 0.00000
21 2S 0.07139 0.03570 0.03570 0.00000
22 3PX 0.02171 0.01086 0.01086 0.00000
23 3PY 0.03754 0.01877 0.01877 0.00000
24 3PZ 0.02669 0.01335 0.01335 0.00000
Condensed to atoms (all electrons):
1 2 3
1 O 7.582098 0.363715 0.363715
2 H 0.363715 0.515016 -0.033495
3 H 0.363715 -0.033495 0.515016
Atomic-Atomic Spin Densities.
1 2 3
1 O 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.309528 0.000000
2 H 0.154764 0.000000
3 H 0.154764 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 18.7876
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.0731 Tot= 2.0731
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.0437 YY= -4.1463 ZZ= -5.8662
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.3583 YY= 1.5391 ZZ= -0.1808
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2132 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2978 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.3044 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.8625 YYYY= -5.5663 ZZZZ= -5.8686 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.0331 XXZZ= -1.8492 YYZZ= -1.5219
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.150016517281D+00 E-N=-1.990400414081D+02 KE= 7.597132524011D+01
Symmetry A1 KE= 6.793850989295D+01
Symmetry A2 KE= 8.170227451739D-35
Symmetry B1 KE= 4.559094420521D+00
Symmetry B2 KE= 3.473720926644D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.551721 29.201068
2 (A1)--O -1.334870 2.610809
3 (B2)--O -0.695195 1.736860
4 (A1)--O -0.567306 2.157377
5 (B1)--O -0.493092 2.279547
6 (A1)--V 0.184589 0.780333
7 (B2)--V 0.255626 0.765588
8 (B2)--V 0.783148 1.905075
9 (A1)--V 0.853355 2.253259
10 (A1)--V 1.164480 2.991427
11 (B1)--V 1.200112 3.672305
12 (B2)--V 1.254435 2.862656
13 (A1)--V 1.438027 2.213531
14 (A2)--V 1.477625 1.961740
15 (B1)--V 1.669327 2.112450
16 (A1)--V 1.866604 3.534609
17 (B2)--V 1.934235 2.326854
18 (B2)--V 2.439358 4.230031
19 (A1)--V 2.479735 4.459820
20 (B1)--V 3.285518 4.414196
21 (A2)--V 3.331133 4.485646
22 (A1)--V 3.507407 4.683211
23 (A1)--V 3.854598 5.415138
24 (B2)--V 4.146500 5.777930
Total kinetic energy from orbitals= 7.597132524011D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O1\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96210248\H,1,0
.96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0
265263\MP2=-76.2285781\MP3=-76.2355279\PUHF=-76.0265263\PMP2-0=-76.228
5781\MP4SDQ=-76.2378223\CCSD=-76.2381386\CCSD(T)=-76.2411949\RMSD=3.90
7e-09\PG=C02V [C2(O1),SGV(H2)]\\@
I WOULD TAKE COUNSEL OF MYSELF.
I WOULD STOP AND LOOK WITHIN
AND LOOKING WITHIN, LOOK BACK, ALSO
THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING
OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION.
I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING,
WHETHER I HAVE BEEN WASTING, OR ENJOYING
THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS,
ANNOYANCES AND SOMETIMES WRATH,
BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG.....
HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED
ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM,
UNDERGIRDED MY SECURITY,
OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS.....
HAVE I BEEN TRYING TO STOP THE CLOCK
TO HOLD THE WORLD
IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY.....
HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME...
LET ME INDEED TAKE COUNSEL OF MYSELF
AND SET MY DIRECTIONS STRAIGHT.
R.T. WESTON AS ADAPTED BY D. OSBORN 1967
Job cpu time: 0 days 0 hours 0 minutes 6.4 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:56:20 2019.
Reference in New Issue Copy Permalink