srDFT_G2/Ref/Molecules/g09/CH2_1A1.out

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2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=CH2_1A1.inp
Output=CH2_1A1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39843.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39844.
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 23:46:45 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 CH
H 1 CH 2 HCH
Variables:
CH 1.11793
HCH 99.85526
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= 12 1 1
AtmWgt= 12.0000000 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= 6.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:46:45 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 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.117929
3 1 0 1.101432 0.000000 -0.191345
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 H 1.117929 0.000000
3 H 1.117929 1.710950 0.000000
Stoichiometry CH2
Framework group C2V[C2(C),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 6 0 0.000000 0.000000 0.179918
2 1 0 0.000000 0.855475 -0.539754
3 1 0 0.000000 -0.855475 -0.539754
---------------------------------------------------------------------
Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582
Leave Link 202 at Mon Mar 25 23:46:45 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 C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.339995817360
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.339995817360
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.339995817360
0.5500000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.616613727611 -1.019987452081
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 1.616613727611 -1.019987452081
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.616613727611 -1.019987452081
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.616613727611 -1.019987452081
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 -1.616613727611 -1.019987452081
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.616613727611 -1.019987452081
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
4 alpha electrons 4 beta electrons
nuclear repulsion energy 5.9895466256 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 23:46:45 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= 4.66D-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 23:46:45 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 23:46:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -38.9077988861877
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1)
Virtual (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1)
(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Mon Mar 25 23:46:46 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= -38.8604413466763
DIIS: error= 2.93D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.8604413466763 IErMin= 1 ErrMin= 2.93D-02
ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02
IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.489 Goal= None Shift= 0.000
GapD= 0.489 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.93D-03 MaxDP=6.69D-02 OVMax= 6.69D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.8797457541194 Delta-E= -0.019304407443 Rises=F Damp=F
DIIS: error= 6.12D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.8797457541194 IErMin= 2 ErrMin= 6.12D-03
ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.35D-02
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02
Coeff-Com: 0.836D-01 0.916D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.785D-01 0.921D+00
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=1.67D-03 MaxDP=2.28D-02 DE=-1.93D-02 OVMax= 1.30D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.8807479081492 Delta-E= -0.001002154030 Rises=F Damp=F
DIIS: error= 1.22D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.8807479081492 IErMin= 3 ErrMin= 1.22D-03
ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.08D-03
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
Coeff-Com: -0.185D-01 0.438D-01 0.975D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.182D-01 0.432D-01 0.975D+00
Gap= 0.456 Goal= None Shift= 0.000
RMSDP=2.38D-04 MaxDP=2.29D-03 DE=-1.00D-03 OVMax= 2.89D-03
Cycle 4 Pass 1 IDiag 1:
E= -38.8807855490532 Delta-E= -0.000037640904 Rises=F Damp=F
DIIS: error= 2.09D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.8807855490532 IErMin= 4 ErrMin= 2.09D-04
ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 2.20D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
Coeff-Com: 0.541D-02-0.313D-01-0.324D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.540D-02-0.312D-01-0.323D+00 0.135D+01
Gap= 0.456 Goal= None Shift= 0.000
RMSDP=1.04D-04 MaxDP=8.25D-04 DE=-3.76D-05 OVMax= 1.09D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.8807880727399 Delta-E= -0.000002523687 Rises=F Damp=F
DIIS: error= 3.65D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.8807880727399 IErMin= 5 ErrMin= 3.65D-05
ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01
Coeff: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01
Gap= 0.456 Goal= None Shift= 0.000
RMSDP=2.93D-05 MaxDP=2.58D-04 DE=-2.52D-06 OVMax= 2.52D-04
Cycle 6 Pass 1 IDiag 1:
E= -38.8807881445023 Delta-E= -0.000000071762 Rises=F Damp=F
DIIS: error= 6.58D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.8807881445023 IErMin= 6 ErrMin= 6.58D-06
ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 1.71D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01
Coeff: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01
Gap= 0.456 Goal= None Shift= 0.000
RMSDP=5.07D-06 MaxDP=5.28D-05 DE=-7.18D-08 OVMax= 4.26D-05
Cycle 7 Pass 1 IDiag 1:
E= -38.8807881464723 Delta-E= -0.000000001970 Rises=F Damp=F
DIIS: error= 1.71D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.8807881464723 IErMin= 7 ErrMin= 1.71D-06
ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 4.14D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00
Coeff-Com: 0.151D+01
Coeff: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00
Coeff: 0.151D+01
Gap= 0.456 Goal= None Shift= 0.000
RMSDP=1.01D-06 MaxDP=8.90D-06 DE=-1.97D-09 OVMax= 1.01D-05
Cycle 8 Pass 1 IDiag 1:
E= -38.8807881465993 Delta-E= -0.000000000127 Rises=F Damp=F
DIIS: error= 1.69D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.8807881465993 IErMin= 8 ErrMin= 1.69D-07
ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 3.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01
Coeff-Com: -0.352D+00 0.126D+01
Coeff: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01
Coeff: -0.352D+00 0.126D+01
Gap= 0.456 Goal= None Shift= 0.000
RMSDP=6.01D-08 MaxDP=7.07D-07 DE=-1.27D-10 OVMax= 8.20D-07
Cycle 9 Pass 1 IDiag 1:
E= -38.8807881466006 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.28D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.8807881466006 IErMin= 9 ErrMin= 1.28D-08
ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 4.61D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01
Coeff-Com: 0.596D-01-0.291D+00 0.124D+01
Coeff: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01
Coeff: 0.596D-01-0.291D+00 0.124D+01
Gap= 0.456 Goal= None Shift= 0.000
RMSDP=4.71D-09 MaxDP=3.30D-08 DE=-1.32D-12 OVMax= 5.04D-08
SCF Done: E(ROHF) = -38.8807881466 A.U. after 9 cycles
NFock= 9 Conv=0.47D-08 -V/T= 2.0018
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.881068707351D+01 PE=-1.022916397317D+02 EE= 1.861061788596D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:46:46 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= 6.67D+03 ExpMxC= 2.28D+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 1.34D-04
Largest core mixing into a valence orbital is 4.07D-05
Largest valence mixing into a core orbital is 1.34D-04
Largest core mixing into a valence orbital is 4.07D-05
Range of M.O.s used for correlation: 2 24
NBasis= 24 NAE= 4 NBE= 4 NFC= 1 NFV= 0
NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20
Singles contribution to E2= -0.4076271863D-16
Leave Link 801 at Mon Mar 25 23:46:46 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= 3 LenV= 33378391
LASXX= 4256 LTotXX= 4256 LenRXX= 9392
LTotAB= 5136 MaxLAS= 17388 LenRXY= 0
NonZer= 13648 LenScr= 720896 LnRSAI= 17388
LnScr1= 720896 LExtra= 0 Total= 1468572
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(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= 3 LenV= 33378391
LASXX= 4256 LTotXX= 4256 LenRXX= 8068
LTotAB= 3812 MaxLAS= 17388 LenRXY= 0
NonZer= 12324 LenScr= 720896 LnRSAI= 17388
LnScr1= 720896 LExtra= 0 Total= 1467248
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.2984475343D-02 E2= -0.8177268825D-02
alpha-beta T2 = 0.3530601211D-01 E2= -0.9425174112D-01
beta-beta T2 = 0.2984475343D-02 E2= -0.8177268825D-02
ANorm= 0.1020428813D+01
E2 = -0.1106062788D+00 EUMP2 = -0.38991394425369D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.38880788147D+02 E(PMP2)= -0.38991394425D+02
Leave Link 804 at Mon Mar 25 23:46:46 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= 24
NAB= 9 NAA= 3 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
MP4(R+Q)= 0.22959217D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.5546634D-02 conv= 1.00D-05.
RLE energy= -0.1086419102
E3= -0.20959330D-01 EROMP3= -0.39012353756D+02
E4(SDQ)= -0.42771941D-02 ROMP4(SDQ)= -0.39016630950D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10860639 E(Corr)= -38.989394539
NORM(A)= 0.10196192D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.6262835D-01 conv= 1.00D-05.
RLE energy= -0.1107450253
DE(Corr)= -0.12920295 E(CORR)= -39.009991093 Delta=-2.06D-02
NORM(A)= 0.10204809D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.5205921D-01 conv= 1.00D-05.
RLE energy= -0.1155588998
DE(Corr)= -0.12974602 E(CORR)= -39.010534165 Delta=-5.43D-04
NORM(A)= 0.10228710D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.2627507D-01 conv= 1.00D-05.
RLE energy= -0.1279644168
DE(Corr)= -0.13124652 E(CORR)= -39.012034665 Delta=-1.50D-03
NORM(A)= 0.10312447D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.8520343D-02 conv= 1.00D-05.
RLE energy= -0.1388733971
DE(Corr)= -0.13527159 E(CORR)= -39.016059736 Delta=-4.03D-03
NORM(A)= 0.10415582D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.6360153D-03 conv= 1.00D-05.
RLE energy= -0.1386406566
DE(Corr)= -0.13875801 E(CORR)= -39.019546157 Delta=-3.49D-03
NORM(A)= 0.10414471D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.6387493D-03 conv= 1.00D-05.
RLE energy= -0.1387186829
DE(Corr)= -0.13867859 E(CORR)= -39.019466735 Delta= 7.94D-05
NORM(A)= 0.10416724D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.0336022D-04 conv= 1.00D-05.
RLE energy= -0.1387252808
DE(Corr)= -0.13871689 E(CORR)= -39.019505038 Delta=-3.83D-05
NORM(A)= 0.10417008D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.0519786D-04 conv= 1.00D-05.
RLE energy= -0.1387207639
DE(Corr)= -0.13872296 E(CORR)= -39.019511104 Delta=-6.07D-06
NORM(A)= 0.10416907D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 3.8766877D-05 conv= 1.00D-05.
RLE energy= -0.1387199163
DE(Corr)= -0.13872045 E(CORR)= -39.019508596 Delta= 2.51D-06
NORM(A)= 0.10416890D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.5345141D-05 conv= 1.00D-05.
RLE energy= -0.1387201045
DE(Corr)= -0.13872003 E(CORR)= -39.019508177 Delta= 4.19D-07
NORM(A)= 0.10416898D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.0108953D-06 conv= 1.00D-05.
RLE energy= -0.1387202235
DE(Corr)= -0.13872014 E(CORR)= -39.019508288 Delta=-1.11D-07
NORM(A)= 0.10416903D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.8863228D-06 conv= 1.00D-05.
RLE energy= -0.1387202931
DE(Corr)= -0.13872025 E(CORR)= -39.019508396 Delta=-1.09D-07
NORM(A)= 0.10416904D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.5359517D-07 conv= 1.00D-05.
RLE energy= -0.1387202964
DE(Corr)= -0.13872030 E(CORR)= -39.019508443 Delta=-4.67D-08
NORM(A)= 0.10416904D+01
CI/CC converged in 14 iterations to DelEn=-4.67D-08 Conv= 1.00D-07 ErrA1= 5.54D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 4 4 5 5 -0.136127D+00
Largest amplitude= 1.36D-01
Time for triples= 1.63 seconds.
T4(CCSD)= -0.29440140D-02
T5(CCSD)= 0.23593423D-04
CCSD(T)= -0.39022428864D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 4.1
(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)
Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1)
(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369
Alpha virt. eigenvalues -- 0.06236 0.19439 0.25925 0.58312 0.69688
Alpha virt. eigenvalues -- 0.73767 0.78727 0.85894 1.00758 1.19050
Alpha virt. eigenvalues -- 1.21700 1.28296 1.74329 1.77009 1.92729
Alpha virt. eigenvalues -- 1.99579 2.02931 2.29434 2.63470 2.73756
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
Eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 0.06236
1 1 C 1S 0.99751 -0.18124 0.00000 -0.09443 0.00000
2 2S 0.01625 0.38885 0.00000 0.21429 0.00000
3 3S -0.00509 0.31132 0.00000 0.42097 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.43792
5 4PY 0.00000 0.00000 0.43689 0.00000 0.00000
6 4PZ -0.00305 -0.12605 0.00000 0.49461 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.68503
8 5PY 0.00000 0.00000 0.18828 0.00000 0.00000
9 5PZ 0.00139 -0.02197 0.00000 0.37160 0.00000
10 6D 0 0.00059 0.00773 0.00000 -0.03100 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03021
12 6D-1 0.00000 0.00000 -0.04709 0.00000 0.00000
13 6D+2 -0.00106 -0.00715 0.00000 0.00989 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00080 0.24374 0.32113 -0.15628 0.00000
16 2S 0.00133 0.03914 0.14758 -0.07328 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01626
18 3PY 0.00083 -0.02545 -0.00847 0.01119 0.00000
19 3PZ -0.00061 0.01550 0.01689 0.00833 0.00000
20 3 H 1S -0.00080 0.24374 -0.32113 -0.15628 0.00000
21 2S 0.00133 0.03914 -0.14758 -0.07328 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.01626
23 3PY -0.00083 0.02545 -0.00847 -0.01119 0.00000
24 3PZ -0.00061 0.01550 -0.01689 0.00833 0.00000
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.19439 0.25925 0.58312 0.69688 0.73767
1 1 C 1S -0.10180 0.00000 0.00000 0.06064 0.00000
2 2S 0.08162 0.00000 0.00000 -0.23579 0.00000
3 3S 1.80956 0.00000 0.00000 -0.54637 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 1.08085
5 4PY 0.00000 -0.34580 -0.24413 0.00000 0.00000
6 4PZ -0.20515 0.00000 0.00000 -0.76768 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.98109
8 5PY 0.00000 -1.24082 1.07541 0.00000 0.00000
9 5PZ -0.77954 0.00000 0.00000 1.39309 0.00000
10 6D 0 0.02015 0.00000 0.00000 0.00176 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01157
12 6D-1 0.00000 0.04379 0.13135 0.00000 0.00000
13 6D+2 -0.02140 0.00000 0.00000 -0.06649 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.01304 0.04091 -0.69018 0.43604 0.00000
16 2S -1.36284 1.73860 0.20147 0.22796 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.05676
18 3PY 0.01687 -0.02143 -0.00207 -0.02745 0.00000
19 3PZ -0.00996 0.01103 0.02631 0.01411 0.00000
20 3 H 1S -0.01304 -0.04091 0.69018 0.43604 0.00000
21 2S -1.36284 -1.73860 -0.20147 0.22796 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.05676
23 3PY -0.01687 -0.02143 -0.00207 0.02745 0.00000
24 3PZ -0.00996 -0.01103 -0.02631 0.01411 0.00000
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A1)--V (A2)--V
Eigenvalues -- 0.78727 0.85894 1.00758 1.19050 1.21700
1 1 C 1S 0.04394 0.00000 -0.01024 -0.01525 0.00000
2 2S 0.07020 0.00000 -1.79308 -0.28861 0.00000
3 3S -0.06245 0.00000 3.51263 0.65358 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.88596 0.00000 0.00000 0.00000
6 4PZ 0.53879 0.00000 0.12415 -0.13598 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.61423 0.00000 0.00000 0.00000
9 5PZ -0.19403 0.00000 -0.94881 -0.35862 0.00000
10 6D 0 0.01673 0.00000 0.03796 -0.61228 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.30141 0.00000 0.00000 0.00000
13 6D+2 -0.28015 0.00000 0.03870 -0.04486 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65353
15 2 H 1S 0.71320 0.32127 -0.09465 -0.19074 0.00000
16 2S -0.47885 -1.42690 -1.17189 -0.14884 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.36417
18 3PY 0.19397 0.14224 0.10019 0.22130 0.00000
19 3PZ -0.03356 -0.18473 -0.15559 0.28288 0.00000
20 3 H 1S 0.71320 -0.32127 -0.09465 -0.19074 0.00000
21 2S -0.47885 1.42690 -1.17189 -0.14884 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.36417
23 3PY -0.19397 0.14224 -0.10019 -0.22130 0.00000
24 3PZ -0.03356 0.18473 -0.15559 0.28288 0.00000
16 17 18 19 20
(B1)--V (A1)--V (B2)--V (B2)--V (A2)--V
Eigenvalues -- 1.28296 1.74329 1.77009 1.92729 1.99579
1 1 C 1S 0.00000 -0.04756 0.00000 0.00000 0.00000
2 2S 0.00000 -0.64642 0.00000 0.00000 0.00000
3 3S 0.00000 1.43315 0.00000 0.00000 0.00000
4 4PX 0.14082 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.11407 0.23750 0.00000
6 4PZ 0.00000 0.07132 0.00000 0.00000 0.00000
7 5PX 0.12383 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.36163 -0.47848 0.00000
9 5PZ 0.00000 -0.70384 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.24942 0.00000 0.00000 0.00000
11 6D+1 0.74284 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.17266 0.87865 0.00000
13 6D+2 0.00000 -0.97703 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.92640
15 2 H 1S 0.00000 -0.66526 0.04296 0.56934 0.00000
16 2S 0.00000 -0.24996 0.11694 -0.17743 0.00000
17 3PX -0.32202 0.00000 0.00000 0.00000 -0.72439
18 3PY 0.00000 -0.13138 0.49586 0.34642 0.00000
19 3PZ 0.00000 0.11587 0.58897 -0.18992 0.00000
20 3 H 1S 0.00000 -0.66526 -0.04296 -0.56934 0.00000
21 2S 0.00000 -0.24996 -0.11694 0.17743 0.00000
22 3PX -0.32202 0.00000 0.00000 0.00000 0.72439
23 3PY 0.00000 0.13138 0.49586 0.34642 0.00000
24 3PZ 0.00000 0.11587 -0.58897 0.18992 0.00000
21 22 23 24
(B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 2.02931 2.29434 2.63470 2.73756
1 1 C 1S 0.00000 -0.01623 -0.06640 0.00000
2 2S 0.00000 -0.20492 0.79333 0.00000
3 3S 0.00000 0.54483 1.61980 0.00000
4 4PX -0.17180 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -1.22253
6 4PZ 0.00000 -0.10216 -0.97627 0.00000
7 5PX -0.33667 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.95268
9 5PZ 0.00000 -0.52409 -0.63460 0.00000
10 6D 0 0.00000 1.01746 0.21289 0.00000
11 6D+1 0.81658 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 1.47268
13 6D+2 0.00000 0.41289 -0.73272 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.15009 -0.98940 1.22694
16 2S 0.00000 -0.16837 -0.54704 0.59390
17 3PX 0.77970 0.00000 0.00000 0.00000
18 3PY 0.00000 0.51683 0.88164 -0.86327
19 3PZ 0.00000 0.65302 -0.69326 0.78008
20 3 H 1S 0.00000 -0.15009 -0.98940 -1.22694
21 2S 0.00000 -0.16837 -0.54704 -0.59390
22 3PX 0.77970 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.51683 -0.88164 -0.86327
24 3PZ 0.00000 0.65302 -0.69326 -0.78008
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03680
2 2S -0.07450 0.19739
3 3S -0.10125 0.21118 0.27417
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087
6 4PZ -0.02691 0.05692 0.16899 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08226
9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000
10 6D 0 0.00212 -0.00363 -0.01065 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 -0.02057
13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030
16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370
19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738
20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030
21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370
24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738
6 7 8 9 10
6 4PZ 0.26054
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.03545
9 5PZ 0.18656 0.00000 0.00000 0.13857
10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000
13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673
16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054
19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014
20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673
21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054
24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00222
13 6D+2 0.00000 0.00000 0.00015
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696
16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067
19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790
20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929
21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523
24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295
16 17 18 19 20
16 2S 0.02868
17 3PX 0.00000 0.00000
18 3PY -0.00307 0.00000 0.00085
19 3PZ 0.00249 0.00000 -0.00044 0.00060
20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696
21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067
24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790
21 22 23 24
21 2S 0.02868
22 3PX 0.00000 0.00000
23 3PY 0.00307 0.00000 0.00085
24 3PZ 0.00249 0.00000 0.00044 0.00060
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03680
2 2S -0.07450 0.19739
3 3S -0.10125 0.21118 0.27417
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087
6 4PZ -0.02691 0.05692 0.16899 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08226
9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000
10 6D 0 0.00212 -0.00363 -0.01065 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 -0.02057
13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030
16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370
19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738
20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030
21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370
24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738
6 7 8 9 10
6 4PZ 0.26054
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.03545
9 5PZ 0.18656 0.00000 0.00000 0.13857
10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000
13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673
16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054
19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014
20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673
21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054
24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00222
13 6D+2 0.00000 0.00000 0.00015
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696
16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067
19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790
20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929
21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523
24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295
16 17 18 19 20
16 2S 0.02868
17 3PX 0.00000 0.00000
18 3PY -0.00307 0.00000 0.00085
19 3PZ 0.00249 0.00000 -0.00044 0.00060
20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696
21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067
24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790
21 22 23 24
21 2S 0.02868
22 3PX 0.00000 0.00000
23 3PY 0.00307 0.00000 0.00085
24 3PZ 0.00249 0.00000 0.00044 0.00060
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07360
2 2S -0.03072 0.39477
3 3S -0.03637 0.33807 0.54833
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.38175
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08732
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 -0.00289 0.03930 0.00903 0.00000 0.08147
16 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY -0.00060 0.00446 0.00120 0.00000 0.00115
19 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449
20 3 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147
21 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00060 0.00446 0.00120 0.00000 0.00115
24 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449
6 7 8 9 10
6 4PZ 0.52107
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.07090
9 5PZ 0.19804 0.00000 0.00000 0.27714
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00204
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 0.05277 0.00000 0.05216 0.04603 0.00065
16 2S 0.01113 0.00000 0.02286 0.01944 0.00005
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028
19 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007
20 3 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065
21 2S 0.01113 0.00000 0.02286 0.01944 0.00005
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028
24 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00443
13 6D+2 0.00000 0.00000 0.00030
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.01029 0.00133 0.00000 0.37392
16 2S 0.00000 0.00096 0.00008 0.00000 0.09367
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00014 -0.00003 0.00000 0.00000
19 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000
20 3 H 1S 0.00000 0.01029 0.00133 0.00000 -0.00273
21 2S 0.00000 0.00096 0.00008 0.00000 -0.01302
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00014 -0.00003 0.00000 0.00099
24 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000
16 17 18 19 20
16 2S 0.05737
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00169
19 3PZ 0.00000 0.00000 0.00000 0.00119
20 3 H 1S -0.01302 0.00000 0.00099 0.00000 0.37392
21 2S -0.01572 0.00000 0.00018 0.00000 0.09367
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00018 0.00000 0.00021 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24
21 2S 0.05737
22 3PX 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00169
24 3PZ 0.00000 0.00000 0.00000 0.00119
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99897 0.99949 0.99949 0.00000
2 2S 0.79660 0.39830 0.39830 0.00000
3 3S 0.82159 0.41079 0.41079 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.68470 0.34235 0.34235 0.00000
6 4PZ 0.85711 0.42855 0.42855 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.30962 0.15481 0.15481 0.00000
9 5PZ 0.61076 0.30538 0.30538 0.00000
10 6D 0 0.00415 0.00208 0.00208 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02739 0.01370 0.01370 0.00000
13 6D+2 0.00308 0.00154 0.00154 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.74295 0.37147 0.37147 0.00000
16 2S 0.17042 0.08521 0.08521 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000
18 3PY 0.01614 0.00807 0.00807 0.00000
19 3PZ 0.01351 0.00675 0.00675 0.00000
20 3 H 1S 0.74295 0.37147 0.37147 0.00000
21 2S 0.17042 0.08521 0.08521 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000
23 3PY 0.01614 0.00807 0.00807 0.00000
24 3PZ 0.01351 0.00675 0.00675 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 5.387014 0.363473 0.363473
2 H 0.363473 0.621502 -0.041956
3 H 0.363473 -0.041956 0.621502
Atomic-Atomic Spin Densities.
1 2 3
1 C 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 C -0.113960 0.000000
2 H 0.056980 0.000000
3 H 0.056980 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 24.8489
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9488 Tot= 1.9488
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1657 YY= -7.2068 ZZ= -9.2883
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3879 YY= 0.3468 ZZ= -1.7347
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4588 XYY= 0.0000
XXY= 0.0000 XXZ= -0.5631 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.3481 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.2732 YYYY= -14.4748 ZZZZ= -16.1955 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.5001 XXZZ= -3.5560 YYZZ= -4.6959
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.989546625603D+00 E-N=-1.022916397448D+02 KE= 3.881068707351D+01
Symmetry A1 KE= 3.689597374150D+01
Symmetry A2 KE= 4.482897757123D-35
Symmetry B1 KE= 7.191445224018D-33
Symmetry B2 KE= 1.914713332009D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.296126 16.040922
2 (A1)--O -0.887721 1.251110
3 (B2)--O -0.552317 0.957357
4 (A1)--O -0.393694 1.155955
5 (B1)--V 0.062360 0.798257
6 (A1)--V 0.194392 0.607702
7 (B2)--V 0.259251 0.634706
8 (B2)--V 0.583121 1.069262
9 (A1)--V 0.696880 1.643702
10 (B1)--V 0.737668 2.217909
11 (A1)--V 0.787266 1.847042
12 (B2)--V 0.858938 2.130135
13 (A1)--V 1.007581 1.989740
14 (A1)--V 1.190502 1.713616
15 (A2)--V 1.217003 1.722758
16 (B1)--V 1.282956 1.798148
17 (A1)--V 1.743293 2.334618
18 (B2)--V 1.770086 2.153297
19 (B2)--V 1.927286 2.545354
20 (A2)--V 1.995795 2.417446
21 (B1)--V 2.029307 2.467777
22 (A1)--V 2.294340 2.732667
23 (A1)--V 2.634700 4.110122
24 (B2)--V 2.737563 4.179614
Total kinetic energy from orbitals= 3.881068707351D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 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 C(13) 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 23:46:56 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\C1H2\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1
.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.88
07881\MP2=-38.9913944\MP3=-39.0123538\PUHF=-38.8807881\PMP2-0=-38.9913
944\MP4SDQ=-39.0166309\CCSD=-39.0195084\CCSD(T)=-39.0224289\RMSD=4.708
e-09\PG=C02V [C2(C1),SGV(H2)]\\@
A politician is a person who can make waves and then
make you think he's the only one who can save the ship.
-- Ivern Ball
Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:46:56 2019.