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srDFT_G2/G09/C2/C2_vdz.out
Pierre-Francois Loos 0df01ae137 C2
2019-04-01 22:35:49 +02:00

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Entering Gaussian System, Link 0=g09
Input=C2_vdz.inp
Output=C2_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42258.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42259.
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
1-Apr-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 Apr 1 17:19:09 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 CC
Variables:
CC 1.2425
NAtoms= 2 NQM= 2 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
IAtWgt= 12 12
AtmWgt= 12.0000000 12.0000000
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000
Leave Link 101 at Mon Apr 1 17:19:09 2019, MaxMem= 33554432 cpu: 0.2
(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 6 0 0.000000 0.000000 1.242500
---------------------------------------------------------------------
Stoichiometry C2
Framework group D*H[C*(C.C)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
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 0.621250
2 6 0 0.000000 0.000000 -0.621250
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 54.5598479 54.5598479
Leave Link 202 at Mon Apr 1 17:19:10 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: 4 primitive shells out of 44 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.173992360055
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 1.173992360055
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 1.173992360055
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.173992360055
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 1.173992360055
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.173992360055
0.5500000000D+00 0.1000000000D+01
Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.173992360055
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 C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.173992360055
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 C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.173992360055
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.173992360055
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.173992360055
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.173992360055
0.5500000000D+00 0.1000000000D+01
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 7 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
6 alpha electrons 6 beta electrons
nuclear repulsion energy 15.3322973917 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 17:19:10 2019, MaxMem= 33554432 cpu: 0.1
(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= 28 RedAO= T EigKep= 7.12D-03 NBF= 7 1 3 3 1 7 3 3
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
Leave Link 302 at Mon Apr 1 17:19:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 17:19:10 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.52D-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= -75.4388278780731
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU)
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Mon Apr 1 17:19:10 2019, MaxMem= 33554432 cpu: 0.2
(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=942523.
IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269
LenX= 33507269 LenY= 33505928
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -75.3272916423799
DIIS: error= 5.19D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.3272916423799 IErMin= 1 ErrMin= 5.19D-02
ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-02 BMatP= 5.33D-02
IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.315 Goal= None Shift= 0.000
GapD= 0.315 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.67D-03 MaxDP=3.97D-02 OVMax= 1.22D-01
Cycle 2 Pass 1 IDiag 1:
E= -75.3553168018982 Delta-E= -0.028025159518 Rises=F Damp=T
DIIS: error= 2.85D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -75.3553168018982 IErMin= 2 ErrMin= 2.85D-02
ErrMax= 2.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 5.33D-02
IDIUse=3 WtCom= 7.15D-01 WtEn= 2.85D-01
Coeff-Com: -0.833D+00 0.183D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.595D+00 0.160D+01
Gap= 0.337 Goal= None Shift= 0.000
RMSDP=3.01D-03 MaxDP=2.34D-02 DE=-2.80D-02 OVMax= 1.94D-02
Cycle 3 Pass 1 IDiag 1:
E= -75.3858882055378 Delta-E= -0.030571403640 Rises=F Damp=F
DIIS: error= 6.59D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -75.3858882055378 IErMin= 3 ErrMin= 6.59D-03
ErrMax= 6.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 1.34D-02
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.59D-02
Coeff-Com: 0.250D+00-0.583D+00 0.133D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.234D+00-0.545D+00 0.131D+01
Gap= 0.345 Goal= None Shift= 0.000
RMSDP=1.01D-03 MaxDP=7.07D-03 DE=-3.06D-02 OVMax= 1.94D-02
Cycle 4 Pass 1 IDiag 1:
E= -75.3868316370304 Delta-E= -0.000943431493 Rises=F Damp=F
DIIS: error= 1.55D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -75.3868316370304 IErMin= 4 ErrMin= 1.55D-03
ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 3.57D-04
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02
Coeff-Com: 0.919D-02 0.591D-03-0.393D+00 0.138D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.905D-02 0.582D-03-0.387D+00 0.138D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=4.44D-04 MaxDP=3.91D-03 DE=-9.43D-04 OVMax= 6.32D-03
Cycle 5 Pass 1 IDiag 1:
E= -75.3869022828769 Delta-E= -0.000070645847 Rises=F Damp=F
DIIS: error= 4.48D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -75.3869022828769 IErMin= 5 ErrMin= 4.48D-05
ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 2.64D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.307D-02 0.235D-02 0.792D-01-0.309D+00 0.123D+01
Coeff: -0.307D-02 0.235D-02 0.792D-01-0.309D+00 0.123D+01
Gap= 0.349 Goal= None Shift= 0.000
RMSDP=3.15D-05 MaxDP=3.89D-04 DE=-7.06D-05 OVMax= 1.91D-04
Cycle 6 Pass 1 IDiag 1:
E= -75.3869023770764 Delta-E= -0.000000094199 Rises=F Damp=F
DIIS: error= 4.35D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -75.3869023770764 IErMin= 6 ErrMin= 4.35D-06
ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 4.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.126D-03 0.246D-03-0.107D-01 0.402D-01-0.216D+00 0.119D+01
Coeff: 0.126D-03 0.246D-03-0.107D-01 0.402D-01-0.216D+00 0.119D+01
Gap= 0.349 Goal= None Shift= 0.000
RMSDP=1.18D-06 MaxDP=1.10D-05 DE=-9.42D-08 OVMax= 1.22D-05
Cycle 7 Pass 1 IDiag 1:
E= -75.3869023778647 Delta-E= -0.000000000788 Rises=F Damp=F
DIIS: error= 6.57D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -75.3869023778647 IErMin= 7 ErrMin= 6.57D-07
ErrMax= 6.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-12 BMatP= 4.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.331D-04-0.127D-03 0.133D-02-0.469D-02 0.333D-01-0.292D+00
Coeff-Com: 0.126D+01
Coeff: 0.331D-04-0.127D-03 0.133D-02-0.469D-02 0.333D-01-0.292D+00
Coeff: 0.126D+01
Gap= 0.349 Goal= None Shift= 0.000
RMSDP=7.79D-07 MaxDP=8.06D-06 DE=-7.88D-10 OVMax= 2.79D-06
Cycle 8 Pass 1 IDiag 1:
E= -75.3869023778798 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 4.00D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -75.3869023778798 IErMin= 8 ErrMin= 4.00D-08
ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-14 BMatP= 5.45D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.582D-05 0.201D-04-0.175D-03 0.601D-03-0.512D-02 0.509D-01
Coeff-Com: -0.263D+00 0.122D+01
Coeff: -0.582D-05 0.201D-04-0.175D-03 0.601D-03-0.512D-02 0.509D-01
Coeff: -0.263D+00 0.122D+01
Gap= 0.349 Goal= None Shift= 0.000
RMSDP=6.21D-08 MaxDP=6.74D-07 DE=-1.50D-11 OVMax= 1.41D-07
Cycle 9 Pass 1 IDiag 1:
E= -75.3869023778798 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.60D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -75.3869023778798 IErMin= 9 ErrMin= 2.60D-09
ErrMax= 2.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-17 BMatP= 4.19D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.453D-06-0.172D-05 0.160D-04-0.558D-04 0.492D-03-0.492D-02
Coeff-Com: 0.255D-01-0.132D+00 0.111D+01
Coeff: 0.453D-06-0.172D-05 0.160D-04-0.558D-04 0.492D-03-0.492D-02
Coeff: 0.255D-01-0.132D+00 0.111D+01
Gap= 0.349 Goal= None Shift= 0.000
RMSDP=3.27D-10 MaxDP=1.97D-09 DE=-2.84D-14 OVMax= 6.36D-09
SCF Done: E(ROHF) = -75.3869023779 A.U. after 9 cycles
NFock= 9 Conv=0.33D-09 -V/T= 2.0004
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.535686280347D+01 PE=-2.063653357300D+02 EE= 4.028927315692D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Apr 1 17:19:11 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 1.52D-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 1.38D-04
Largest core mixing into a valence orbital is 8.53D-05
Largest valence mixing into a core orbital is 1.38D-04
Largest core mixing into a valence orbital is 8.53D-05
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22
Singles contribution to E2= -0.2457823975D-17
Leave Link 801 at Mon Apr 1 17:19:11 2019, MaxMem= 33554432 cpu: 0.3
(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= 33371009
LASXX= 3923 LTotXX= 3923 LenRXX= 8548
LTotAB= 4625 MaxLAS= 29328 LenRXY= 0
NonZer= 12471 LenScr= 720896 LnRSAI= 29328
LnScr1= 720896 LExtra= 0 Total= 1479668
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= 33371009
LASXX= 3923 LTotXX= 3923 LenRXX= 7246
LTotAB= 3323 MaxLAS= 29328 LenRXY= 0
NonZer= 11169 LenScr= 720896 LnRSAI= 29328
LnScr1= 720896 LExtra= 0 Total= 1478366
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 = 0.2443944602D-01 E2= -0.3960315343D-01
alpha-beta T2 = 0.1509839228D+00 E2= -0.2315661554D+00
beta-beta T2 = 0.2443944602D-01 E2= -0.3960315343D-01
ANorm= 0.1095382497D+01
E2 = -0.3107724623D+00 EUMP2 = -0.75697674840148D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.75386902378D+02 E(PMP2)= -0.75697674840D+02
Leave Link 804 at Mon Apr 1 17:19:12 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=906303.
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= 406 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)= -0.22592014D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0289933D-01 conv= 1.00D-05.
RLE energy= -0.3012863763
E3= 0.32376772D-01 EROMP3= -0.75665298068D+02
E4(SDQ)= -0.36445408D-01 ROMP4(SDQ)= -0.75701743476D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.30098770 E(Corr)= -75.687890082
NORM(A)= 0.10887948D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.7717527D-01 conv= 1.00D-05.
RLE energy= -0.2954428163
DE(Corr)= -0.26790719 E(CORR)= -75.654809571 Delta= 3.31D-02
NORM(A)= 0.10849179D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.5438313D-01 conv= 1.00D-05.
RLE energy= -0.2994562983
DE(Corr)= -0.27394201 E(CORR)= -75.660844385 Delta=-6.03D-03
NORM(A)= 0.10908643D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.9386280D-01 conv= 1.00D-05.
RLE energy= -0.3147859419
DE(Corr)= -0.28336092 E(CORR)= -75.670263295 Delta=-9.42D-03
NORM(A)= 0.12052471D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.1968266D-01 conv= 1.00D-05.
RLE energy= -0.3150566023
DE(Corr)= -0.34658000 E(CORR)= -75.733482379 Delta=-6.32D-02
NORM(A)= 0.11322047D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6336795D-01 conv= 1.00D-05.
RLE energy= -0.3120841073
DE(Corr)= -0.30236555 E(CORR)= -75.689267930 Delta= 4.42D-02
NORM(A)= 0.11426434D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.5454571D-03 conv= 1.00D-05.
RLE energy= -0.3119993683
DE(Corr)= -0.31198604 E(CORR)= -75.698888419 Delta=-9.62D-03
NORM(A)= 0.11432689D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.3028779D-03 conv= 1.00D-05.
RLE energy= -0.3122959422
DE(Corr)= -0.31224954 E(CORR)= -75.699151915 Delta=-2.63D-04
NORM(A)= 0.11436790D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4724422D-03 conv= 1.00D-05.
RLE energy= -0.3121844555
DE(Corr)= -0.31221781 E(CORR)= -75.699120186 Delta= 3.17D-05
NORM(A)= 0.11435900D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.0610108D-04 conv= 1.00D-05.
RLE energy= -0.3122342583
DE(Corr)= -0.31225105 E(CORR)= -75.699153431 Delta=-3.32D-05
NORM(A)= 0.11435839D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.6294835D-04 conv= 1.00D-05.
RLE energy= -0.3122248875
DE(Corr)= -0.31222768 E(CORR)= -75.699130056 Delta= 2.34D-05
NORM(A)= 0.11435566D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.6738654D-05 conv= 1.00D-05.
RLE energy= -0.3122228572
DE(Corr)= -0.31222504 E(CORR)= -75.699127418 Delta= 2.64D-06
NORM(A)= 0.11435540D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.7741007D-05 conv= 1.00D-05.
RLE energy= -0.3122274296
DE(Corr)= -0.31222585 E(CORR)= -75.699128228 Delta=-8.11D-07
NORM(A)= 0.11435615D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0675269D-05 conv= 1.00D-05.
RLE energy= -0.3122266460
DE(Corr)= -0.31222652 E(CORR)= -75.699128894 Delta=-6.66D-07
NORM(A)= 0.11435617D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.4950816D-06 conv= 1.00D-05.
RLE energy= -0.3122271032
DE(Corr)= -0.31222697 E(CORR)= -75.699129349 Delta=-4.55D-07
NORM(A)= 0.11435626D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0054087D-06 conv= 1.00D-05.
RLE energy= -0.3122270578
DE(Corr)= -0.31222704 E(CORR)= -75.699129415 Delta=-6.56D-08
NORM(A)= 0.11435626D+01
CI/CC converged in 16 iterations to DelEn=-6.56D-08 Conv= 1.00D-07 ErrA1= 1.01D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 4 4 7 7 -0.313479D+00
ABAB 5 5 9 9 -0.104043D+00
ABAB 6 6 8 8 -0.104043D+00
Largest amplitude= 3.13D-01
Time for triples= 6.19 seconds.
T4(CCSD)= -0.31595987D-01
T5(CCSD)= 0.41840104D-02
CCSD(T)= -0.75726541392D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 17:19:39 2019, MaxMem= 33554432 cpu: 11.3
(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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU)
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -11.36493 -11.36268 -1.06162 -0.51586 -0.45494
Alpha occ. eigenvalues -- -0.45494
Alpha virt. eigenvalues -- -0.10634 0.16520 0.16520 0.39512 0.59209
Alpha virt. eigenvalues -- 0.62991 0.62991 0.73047 0.76755 0.76755
Alpha virt. eigenvalues -- 0.93257 1.21784 1.21784 1.25307 1.37060
Alpha virt. eigenvalues -- 1.37060 1.63045 1.63045 2.03808 2.10053
Alpha virt. eigenvalues -- 2.10053 2.40513
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
Eigenvalues -- -11.36493 -11.36268 -1.06162 -0.51586 -0.45494
1 1 C 1S 0.70502 0.70572 -0.16213 -0.13752 0.00000
2 2S 0.01015 0.01127 0.34491 0.32800 0.00000
3 3S -0.00180 -0.00902 0.21255 0.43126 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.43052
6 4PZ -0.00030 -0.00081 -0.16723 0.18875 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.24387
9 5PZ 0.00002 0.00297 -0.01843 0.12652 0.00000
10 6D 0 0.00022 0.00012 0.02076 -0.00751 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 -0.03919
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 C 1S 0.70502 -0.70572 -0.16213 0.13752 0.00000
16 2S 0.01015 -0.01127 0.34491 -0.32800 0.00000
17 3S -0.00180 0.00902 0.21255 -0.43126 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.43052
20 4PZ 0.00030 -0.00081 0.16723 0.18875 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.24387
23 5PZ -0.00002 0.00297 0.01843 0.12652 0.00000
24 6D 0 0.00022 -0.00012 0.02076 0.00751 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03919
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.45494 -0.10634 0.16520 0.16520 0.39512
1 1 C 1S 0.00000 -0.02970 0.00000 0.00000 -0.09779
2 2S 0.00000 0.02484 0.00000 0.00000 0.14031
3 3S 0.00000 0.36669 0.00000 0.00000 4.57788
4 4PX 0.43052 0.00000 0.00000 0.39094 0.00000
5 4PY 0.00000 0.00000 0.39094 0.00000 0.00000
6 4PZ 0.00000 0.42083 0.00000 0.00000 0.01207
7 5PX 0.24387 0.00000 0.00000 0.76359 0.00000
8 5PY 0.00000 0.00000 0.76359 0.00000 0.00000
9 5PZ 0.00000 0.31138 0.00000 0.00000 -2.83884
10 6D 0 0.00000 -0.00902 0.00000 0.00000 0.08546
11 6D+1 -0.03919 0.00000 0.00000 0.02698 0.00000
12 6D-1 0.00000 0.00000 0.02698 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 C 1S 0.00000 -0.02970 0.00000 0.00000 0.09779
16 2S 0.00000 0.02484 0.00000 0.00000 -0.14031
17 3S 0.00000 0.36669 0.00000 0.00000 -4.57788
18 4PX 0.43052 0.00000 0.00000 -0.39094 0.00000
19 4PY 0.00000 0.00000 -0.39094 0.00000 0.00000
20 4PZ 0.00000 -0.42083 0.00000 0.00000 0.01207
21 5PX 0.24387 0.00000 0.00000 -0.76359 0.00000
22 5PY 0.00000 0.00000 -0.76359 0.00000 0.00000
23 5PZ 0.00000 -0.31138 0.00000 0.00000 -2.83884
24 6D 0 0.00000 -0.00902 0.00000 0.00000 -0.08546
25 6D+1 0.03919 0.00000 0.00000 0.02698 0.00000
26 6D-1 0.00000 0.00000 0.02698 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.59209 0.62991 0.62991 0.73047 0.76755
1 1 C 1S 0.03029 0.00000 0.00000 -0.02734 0.00000
2 2S 0.17979 0.00000 0.00000 1.06137 0.00000
3 3S 0.08774 0.00000 0.00000 -0.91370 0.00000
4 4PX 0.00000 0.00000 0.63006 0.00000 0.00000
5 4PY 0.00000 0.63006 0.00000 0.00000 -0.74828
6 4PZ -0.53003 0.00000 0.00000 0.24941 0.00000
7 5PX 0.00000 0.00000 -0.62202 0.00000 0.00000
8 5PY 0.00000 -0.62202 0.00000 0.00000 1.19973
9 5PZ 0.99288 0.00000 0.00000 -0.05832 0.00000
10 6D 0 0.03687 0.00000 0.00000 0.08529 0.00000
11 6D+1 0.00000 0.00000 -0.10218 0.00000 0.00000
12 6D-1 0.00000 -0.10218 0.00000 0.00000 -0.12308
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 C 1S 0.03029 0.00000 0.00000 -0.02734 0.00000
16 2S 0.17979 0.00000 0.00000 1.06137 0.00000
17 3S 0.08774 0.00000 0.00000 -0.91370 0.00000
18 4PX 0.00000 0.00000 0.63006 0.00000 0.00000
19 4PY 0.00000 0.63006 0.00000 0.00000 0.74828
20 4PZ 0.53003 0.00000 0.00000 -0.24941 0.00000
21 5PX 0.00000 0.00000 -0.62202 0.00000 0.00000
22 5PY 0.00000 -0.62202 0.00000 0.00000 -1.19973
23 5PZ -0.99288 0.00000 0.00000 0.05832 0.00000
24 6D 0 0.03687 0.00000 0.00000 0.08529 0.00000
25 6D+1 0.00000 0.00000 0.10218 0.00000 0.00000
26 6D-1 0.00000 0.10218 0.00000 0.00000 -0.12308
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGU)--V
Eigenvalues -- 0.76755 0.93257 1.21784 1.21784 1.25307
1 1 C 1S 0.00000 -0.05729 0.00000 0.00000 -0.00618
2 2S 0.00000 -0.41506 0.00000 0.00000 -1.41382
3 3S 0.00000 1.77784 0.00000 0.00000 6.80796
4 4PX -0.74828 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 -0.68191 0.00000 0.00000 0.08065
7 5PX 1.19973 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 -0.39015 0.00000 0.00000 -2.92145
10 6D 0 0.00000 -0.29482 0.00000 0.00000 0.34129
11 6D+1 -0.12308 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 0.64030 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.64030 0.00000
15 2 C 1S 0.00000 0.05729 0.00000 0.00000 0.00618
16 2S 0.00000 0.41506 0.00000 0.00000 1.41382
17 3S 0.00000 -1.77784 0.00000 0.00000 -6.80796
18 4PX 0.74828 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 -0.68191 0.00000 0.00000 0.08065
21 5PX -1.19973 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 -0.39015 0.00000 0.00000 -2.92145
24 6D 0 0.00000 0.29482 0.00000 0.00000 -0.34129
25 6D+1 -0.12308 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.64030 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.64030 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.37060 1.37060 1.63045 1.63045 2.03808
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09835
2 2S 0.00000 0.00000 0.00000 0.00000 -0.85286
3 3S 0.00000 0.00000 0.00000 0.00000 0.39109
4 4PX 0.31704 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.31704 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.31908
7 5PX -0.08812 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.08812 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.63139
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.91475
11 6D+1 0.59971 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.59971 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.80042 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.80042 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09835
16 2S 0.00000 0.00000 0.00000 0.00000 -0.85286
17 3S 0.00000 0.00000 0.00000 0.00000 0.39109
18 4PX 0.31704 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.31704 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.31908
21 5PX -0.08812 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.08812 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.63139
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.91475
25 6D+1 -0.59971 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.59971 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.80042 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 -0.80042 0.00000
26 27 28
(PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 2.10053 2.10053 2.40513
1 1 C 1S 0.00000 0.00000 0.00494
2 2S 0.00000 0.00000 0.81427
3 3S 0.00000 0.00000 3.04633
4 4PX 0.00000 -0.38396 0.00000
5 4PY -0.38396 0.00000 0.00000
6 4PZ 0.00000 0.00000 -1.34258
7 5PX 0.00000 -0.51930 0.00000
8 5PY -0.51930 0.00000 0.00000
9 5PZ 0.00000 0.00000 -1.44494
10 6D 0 0.00000 0.00000 1.17562
11 6D+1 0.00000 1.19661 0.00000
12 6D-1 1.19661 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.00494
16 2S 0.00000 0.00000 -0.81427
17 3S 0.00000 0.00000 -3.04633
18 4PX 0.00000 0.38396 0.00000
19 4PY 0.38396 0.00000 0.00000
20 4PZ 0.00000 0.00000 -1.34258
21 5PX 0.00000 0.51930 0.00000
22 5PY 0.51930 0.00000 0.00000
23 5PZ 0.00000 0.00000 -1.44494
24 6D 0 0.00000 0.00000 -1.17562
25 6D+1 0.00000 1.19661 0.00000
26 6D-1 1.19661 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04028
2 2S -0.08591 0.22678
3 3S -0.10140 0.21465 0.23125
4 4PX 0.00000 0.00000 0.00000 0.18535
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18535
6 4PZ 0.00037 0.00422 0.04586 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10499 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10499
9 5PZ -0.01230 0.03518 0.05062 0.00000 0.00000
10 6D 0 -0.00210 0.00470 0.00117 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01687 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01687
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 C 1S 0.00638 -0.01161 0.02994 0.00000 0.00000
16 2S -0.01161 0.01135 -0.06806 0.00000 0.00000
17 3S 0.02994 -0.06806 -0.14089 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.18535 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.18535
20 4PZ -0.05343 0.11958 0.11695 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10499 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10499
23 5PZ -0.01830 0.04789 0.05846 0.00000 0.00000
24 6D 0 -0.00433 0.00963 0.00765 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01687 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01687
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.06359
7 5PX 0.00000 0.05947
8 5PY 0.00000 0.00000 0.05947
9 5PZ 0.02696 0.00000 0.00000 0.01636
10 6D 0 -0.00489 0.00000 0.00000 -0.00133 0.00049
11 6D+1 0.00000 -0.00956 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00956 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 C 1S 0.05343 0.00000 0.00000 0.01830 -0.00433
16 2S -0.11958 0.00000 0.00000 -0.04789 0.00963
17 3S -0.11695 0.00000 0.00000 -0.05846 0.00765
18 4PX 0.00000 0.10499 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10499 0.00000 0.00000
20 4PZ 0.00766 0.00000 0.00000 0.02080 0.00205
21 5PX 0.00000 0.05947 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.05947 0.00000 0.00000
23 5PZ 0.02080 0.00000 0.00000 0.01568 -0.00057
24 6D 0 -0.00205 0.00000 0.00000 0.00057 0.00037
25 6D+1 0.00000 0.00956 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00956 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00154
12 6D-1 0.00000 0.00154
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.04028
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08591
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10140
18 4PX -0.01687 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.01687 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00037
21 5PX -0.00956 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00956 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01230
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00210
25 6D+1 -0.00154 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00154 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.22678
17 3S 0.21465 0.23125
18 4PX 0.00000 0.00000 0.18535
19 4PY 0.00000 0.00000 0.00000 0.18535
20 4PZ -0.00422 -0.04586 0.00000 0.00000 0.06359
21 5PX 0.00000 0.00000 0.10499 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.10499 0.00000
23 5PZ -0.03518 -0.05062 0.00000 0.00000 0.02696
24 6D 0 0.00470 0.00117 0.00000 0.00000 0.00489
25 6D+1 0.00000 0.00000 0.01687 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.01687 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.05947
22 5PY 0.00000 0.05947
23 5PZ 0.00000 0.00000 0.01636
24 6D 0 0.00000 0.00000 0.00133 0.00049
25 6D+1 0.00956 0.00000 0.00000 0.00000 0.00154
26 6D-1 0.00000 0.00956 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00154
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04028
2 2S -0.08591 0.22678
3 3S -0.10140 0.21465 0.23125
4 4PX 0.00000 0.00000 0.00000 0.18535
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18535
6 4PZ 0.00037 0.00422 0.04586 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10499 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10499
9 5PZ -0.01230 0.03518 0.05062 0.00000 0.00000
10 6D 0 -0.00210 0.00470 0.00117 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01687 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01687
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 C 1S 0.00638 -0.01161 0.02994 0.00000 0.00000
16 2S -0.01161 0.01135 -0.06806 0.00000 0.00000
17 3S 0.02994 -0.06806 -0.14089 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.18535 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.18535
20 4PZ -0.05343 0.11958 0.11695 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10499 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10499
23 5PZ -0.01830 0.04789 0.05846 0.00000 0.00000
24 6D 0 -0.00433 0.00963 0.00765 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01687 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01687
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.06359
7 5PX 0.00000 0.05947
8 5PY 0.00000 0.00000 0.05947
9 5PZ 0.02696 0.00000 0.00000 0.01636
10 6D 0 -0.00489 0.00000 0.00000 -0.00133 0.00049
11 6D+1 0.00000 -0.00956 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00956 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 C 1S 0.05343 0.00000 0.00000 0.01830 -0.00433
16 2S -0.11958 0.00000 0.00000 -0.04789 0.00963
17 3S -0.11695 0.00000 0.00000 -0.05846 0.00765
18 4PX 0.00000 0.10499 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10499 0.00000 0.00000
20 4PZ 0.00766 0.00000 0.00000 0.02080 0.00205
21 5PX 0.00000 0.05947 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.05947 0.00000 0.00000
23 5PZ 0.02080 0.00000 0.00000 0.01568 -0.00057
24 6D 0 -0.00205 0.00000 0.00000 0.00057 0.00037
25 6D+1 0.00000 0.00956 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00956 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00154
12 6D-1 0.00000 0.00154
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.04028
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08591
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10140
18 4PX -0.01687 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.01687 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00037
21 5PX -0.00956 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00956 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01230
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00210
25 6D+1 -0.00154 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00154 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.22678
17 3S 0.21465 0.23125
18 4PX 0.00000 0.00000 0.18535
19 4PY 0.00000 0.00000 0.00000 0.18535
20 4PZ -0.00422 -0.04586 0.00000 0.00000 0.06359
21 5PX 0.00000 0.00000 0.10499 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.10499 0.00000
23 5PZ -0.03518 -0.05062 0.00000 0.00000 0.02696
24 6D 0 0.00470 0.00117 0.00000 0.00000 0.00489
25 6D+1 0.00000 0.00000 0.01687 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.01687 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.05947
22 5PY 0.00000 0.05947
23 5PZ 0.00000 0.00000 0.01636
24 6D 0 0.00000 0.00000 0.00133 0.00049
25 6D+1 0.00956 0.00000 0.00000 0.00000 0.00154
26 6D-1 0.00000 0.00956 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00154
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.08057
2 2S -0.03542 0.45357
3 3S -0.03642 0.34362 0.46250
4 4PX 0.00000 0.00000 0.00000 0.37070
5 4PY 0.00000 0.00000 0.00000 0.00000 0.37070
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11145 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11145
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 C 1S 0.00000 -0.00076 0.00460 0.00000 0.00000
16 2S -0.00076 0.00603 -0.05616 0.00000 0.00000
17 3S 0.00460 -0.05616 -0.18149 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.05817 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.05817
20 4PZ -0.00694 0.08152 0.06031 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.05716 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.05716
23 5PZ -0.00500 0.05549 0.07137 0.00000 0.00000
24 6D 0 -0.00129 0.00712 0.00209 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01152 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01152
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.12719
7 5PX 0.00000 0.11894
8 5PY 0.00000 0.00000 0.11894
9 5PZ 0.02862 0.00000 0.00000 0.03271
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00098
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 C 1S -0.00694 0.00000 0.00000 -0.00500 -0.00129
16 2S 0.08152 0.00000 0.00000 0.05549 0.00712
17 3S 0.06031 0.00000 0.00000 0.07137 0.00209
18 4PX 0.00000 0.05716 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.05716 0.00000 0.00000
20 4PZ -0.00563 0.00000 0.00000 -0.00378 0.00104
21 5PX 0.00000 0.07830 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.07830 0.00000 0.00000
23 5PZ -0.00378 0.00000 0.00000 0.00338 0.00011
24 6D 0 0.00104 0.00000 0.00000 0.00011 0.00000
25 6D+1 0.00000 0.00460 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00460 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00307
12 6D-1 0.00000 0.00307
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.08057
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03542
17 3S 0.00000 0.00000 0.00000 0.00000 -0.03642
18 4PX 0.01152 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.01152 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00460 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00460 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00137 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00137 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.45357
17 3S 0.34362 0.46250
18 4PX 0.00000 0.00000 0.37070
19 4PY 0.00000 0.00000 0.00000 0.37070
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.12719
21 5PX 0.00000 0.00000 0.11145 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.11145 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02862
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.11894
22 5PY 0.00000 0.11894
23 5PZ 0.00000 0.00000 0.03271
24 6D 0 0.00000 0.00000 0.00000 0.00098
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00307
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00307
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99933 0.99967 0.99967 0.00000
2 2S 0.85500 0.42750 0.42750 0.00000
3 3S 0.67042 0.33521 0.33521 0.00000
4 4PX 0.60900 0.30450 0.30450 0.00000
5 4PY 0.60900 0.30450 0.30450 0.00000
6 4PZ 0.28231 0.14116 0.14116 0.00000
7 5PX 0.37044 0.18522 0.18522 0.00000
8 5PY 0.37044 0.18522 0.18522 0.00000
9 5PZ 0.18290 0.09145 0.09145 0.00000
10 6D 0 0.01004 0.00502 0.00502 0.00000
11 6D+1 0.02056 0.01028 0.01028 0.00000
12 6D-1 0.02056 0.01028 0.01028 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 1.99933 0.99967 0.99967 0.00000
16 2S 0.85500 0.42750 0.42750 0.00000
17 3S 0.67042 0.33521 0.33521 0.00000
18 4PX 0.60900 0.30450 0.30450 0.00000
19 4PY 0.60900 0.30450 0.30450 0.00000
20 4PZ 0.28231 0.14116 0.14116 0.00000
21 5PX 0.37044 0.18522 0.18522 0.00000
22 5PY 0.37044 0.18522 0.18522 0.00000
23 5PZ 0.18290 0.09145 0.09145 0.00000
24 6D 0 0.01004 0.00502 0.00502 0.00000
25 6D+1 0.02056 0.01028 0.01028 0.00000
26 6D-1 0.02056 0.01028 0.01028 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 C 5.189517 0.810483
2 C 0.810483 5.189517
Atomic-Atomic Spin Densities.
1 2
1 C 0.000000 0.000000
2 C 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.000000 0.000000
2 C 0.000000 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
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 41.6562
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.4933 YY= -12.4933 ZZ= -8.7967
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.2322 YY= -1.2322 ZZ= 2.4644
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -14.3838 YYYY= -14.3838 ZZZZ= -33.0323 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.7946 XXZZ= -8.4424 YYZZ= -8.4424
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.533229739174D+01 E-N=-2.063653356868D+02 KE= 7.535686280347D+01
Symmetry AG KE= 3.566367551593D+01
Symmetry B1G KE= 1.153609983410D-34
Symmetry B2G KE= 7.630062556979D-33
Symmetry B3G KE= 9.844314691123D-33
Symmetry AU KE= 3.909171486309D-34
Symmetry B1U KE= 3.520819537996D+01
Symmetry B2U KE= 2.242495953791D+00
Symmetry B3U KE= 2.242495953791D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -11.364927 16.029715
2 (SGU)--O -11.362679 16.059869
3 (SGG)--O -1.061615 1.802123
4 (SGU)--O -0.515861 1.544229
5 (PIU)--O -0.454941 1.121248
6 (PIU)--O -0.454941 1.121248
7 (SGG)--V -0.106339 1.216671
8 (PIG)--V 0.165203 1.108750
9 (PIG)--V 0.165203 1.108750
10 (SGU)--V 0.395119 0.951733
11 (SGG)--V 0.592087 1.371292
12 (PIU)--V 0.629906 1.641137
13 (PIU)--V 0.629906 1.641137
14 (SGG)--V 0.730473 1.928724
15 (PIG)--V 0.767548 2.180138
16 (PIG)--V 0.767548 2.180138
17 (SGU)--V 0.932571 2.438631
18 (DLTG)--V 1.217837 1.774875
19 (DLTG)--V 1.217837 1.774875
20 (SGU)--V 1.253067 2.496567
21 (PIU)--V 1.370604 2.162319
22 (PIU)--V 1.370604 2.162319
23 (DLTU)--V 1.630453 2.159598
24 (DLTU)--V 1.630453 2.159598
25 (SGG)--V 2.038083 2.788314
26 (PIG)--V 2.100529 2.862230
27 (PIG)--V 2.100529 2.862230
28 (SGU)--V 2.405128 4.918960
Total kinetic energy from orbitals= 7.535686280347D+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 C(13) 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
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 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 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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 17:19:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2\LOOS\01-Apr-2019\0\\#
p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.2425\\Version=ES
64L-G09RevD.01\State=1-SGG\HF=-75.3869024\MP2=-75.6976748\MP3=-75.6652
981\PUHF=-75.3869024\PMP2-0=-75.6976748\MP4SDQ=-75.7017435\CCSD=-75.69
91294\CCSD(T)=-75.7265414\RMSD=3.270e-10\PG=D*H [C*(C1.C1)]\\@
A HARD FALL SHOULD MEAN A HIGH BOUNCE
IF ONE IS MADE OF THE RIGHT MATERIAL.
-- THE CHEMIST ANALYST, MARCH 1950
Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 17:19:40 2019.
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