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srDFT_G2/Ref/Molecules/g09/VDZ/CH3.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=CH3.inp
Output=CH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39847.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39848.
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 23:47:09 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
H 1 CH
H 1 CH 2 120.
H 1 CH 2 120. 3 180. 0
Variables:
CH 1.08131
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 12 1 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:47:10 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 1.081308
3 1 0 0.936440 0.000000 -0.540654
4 1 0 -0.936440 0.000000 -0.540654
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 H 1.081308 0.000000
3 H 1.081308 1.872881 0.000000
4 H 1.081308 1.872881 1.872881 0.000000
Stoichiometry CH3(2)
Framework group D3H[O(C),3C2(H)]
Deg. of freedom 1
Full point group D3H NOp 12
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 0.000000
2 1 0 0.000000 1.081308 0.000000
3 1 0 0.936440 -0.540654 0.000000
4 1 0 -0.936440 -0.540654 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920
Leave Link 202 at Mon Mar 25 23:47:10 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: 2 primitive shells out of 37 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 2.043376419935 0.000000000000
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 2.043376419935 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 2.043376419935 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 10 S 3 bf 20 - 20 1.769615889158 -1.021688209968 0.000000000000
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 1.769615889158 -1.021688209968 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 12 P 1 bf 22 - 24 1.769615889158 -1.021688209968 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 13 S 3 bf 25 - 25 -1.769615889158 -1.021688209968 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 14 S 1 bf 26 - 26 -1.769615889158 -1.021688209968 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 15 P 1 bf 27 - 29 -1.769615889158 -1.021688209968 0.000000000000
0.7270000000D+00 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
29 basis functions, 54 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 NUniq= 2 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 Mar 25 23:47:10 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= 29 RedAO= T EigKep= 4.74D-02 NBF= 14 2 8 5
NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 8 5
Leave Link 302 at Mon Mar 25 23:47:10 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 23:47:10 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= -39.6237859263969
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1') (A1') (E') (E') (A2")
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E')
(A1') (E") (E") (A2') (E') (E') (A1') (A2") (E")
(E") (E') (E') (A1') (E') (E')
The electronic state of the initial guess is 2-A2".
Leave Link 401 at Mon Mar 25 23:47:10 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=953029.
IVT= 21868 IEndB= 21868 NGot= 33554432 MDV= 33478220
LenX= 33478220 LenY= 33476879
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= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -39.5021310334727
DIIS: error= 4.74D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -39.5021310334727 IErMin= 1 ErrMin= 4.74D-02
ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-02 BMatP= 6.22D-02
IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.238 Goal= None Shift= 0.000
GapD= 0.238 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.67D-03 MaxDP=1.50D-01 OVMax= 1.25D-01
Cycle 2 Pass 1 IDiag 1:
E= -39.5322914250872 Delta-E= -0.030160391614 Rises=F Damp=T
DIIS: error= 1.54D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -39.5322914250872 IErMin= 2 ErrMin= 1.54D-02
ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-03 BMatP= 6.22D-02
IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01
Coeff-Com: -0.415D+00 0.141D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.351D+00 0.135D+01
Gap= 0.271 Goal= None Shift= 0.000
RMSDP=2.26D-03 MaxDP=3.01D-02 DE=-3.02D-02 OVMax= 7.37D-02
Cycle 3 Pass 1 IDiag 1:
E= -39.5594232293965 Delta-E= -0.027131804309 Rises=F Damp=F
DIIS: error= 3.76D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -39.5594232293965 IErMin= 3 ErrMin= 3.76D-03
ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 8.70D-03
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02
Coeff-Com: -0.649D-01 0.802D-01 0.985D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.625D-01 0.772D-01 0.985D+00
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=5.00D-04 MaxDP=1.11D-02 DE=-2.71D-02 OVMax= 9.37D-03
Cycle 4 Pass 1 IDiag 1:
E= -39.5596225869956 Delta-E= -0.000199357599 Rises=F Damp=F
DIIS: error= 6.60D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -39.5596225869956 IErMin= 4 ErrMin= 6.60D-04
ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 1.74D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03
Coeff-Com: 0.771D-02 0.647D-02-0.297D+00 0.128D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.766D-02 0.643D-02-0.295D+00 0.128D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=1.47D-04 MaxDP=3.42D-03 DE=-1.99D-04 OVMax= 2.85D-03
Cycle 5 Pass 1 IDiag 1:
E= -39.5596339519645 Delta-E= -0.000011364969 Rises=F Damp=F
DIIS: error= 1.27D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -39.5596339519645 IErMin= 5 ErrMin= 1.27D-04
ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 6.57D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
Coeff-Com: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=2.53D-05 MaxDP=6.58D-04 DE=-1.14D-05 OVMax= 5.41D-04
Cycle 6 Pass 1 IDiag 1:
E= -39.5596342548397 Delta-E= -0.000000302875 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -39.5596342548397 IErMin= 6 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.71D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01
Coeff: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=3.36D-06 MaxDP=8.98D-05 DE=-3.03D-07 OVMax= 7.52D-05
Cycle 7 Pass 1 IDiag 1:
E= -39.5596342593184 Delta-E= -0.000000004479 Rises=F Damp=F
DIIS: error= 1.52D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -39.5596342593184 IErMin= 7 ErrMin= 1.52D-06
ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.77D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00
Coeff-Com: 0.143D+01
Coeff: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00
Coeff: 0.143D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=5.41D-07 MaxDP=8.23D-06 DE=-4.48D-09 OVMax= 6.77D-06
Cycle 8 Pass 1 IDiag 1:
E= -39.5596342593992 Delta-E= -0.000000000081 Rises=F Damp=F
DIIS: error= 2.40D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -39.5596342593992 IErMin= 8 ErrMin= 2.40D-07
ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 3.72D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01
Coeff-Com: -0.110D+00 0.110D+01
Coeff: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01
Coeff: -0.110D+00 0.110D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=4.81D-08 MaxDP=1.34D-06 DE=-8.09D-11 OVMax= 1.12D-06
Cycle 9 Pass 1 IDiag 1:
E= -39.5596342594001 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.47D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -39.5596342594001 IErMin= 9 ErrMin= 1.47D-08
ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-15 BMatP= 5.55D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02
Coeff-Com: 0.191D-01-0.246D+00 0.123D+01
Coeff: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02
Coeff: 0.191D-01-0.246D+00 0.123D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=3.47D-09 MaxDP=9.42D-08 DE=-9.09D-13 OVMax= 7.87D-08
SCF Done: E(ROHF) = -39.5596342594 A.U. after 9 cycles
NFock= 9 Conv=0.35D-08 -V/T= 2.0019
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.948331136257D+01 PE=-1.110120207199D+02 EE= 2.231248387218D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Mar 25 23:47:10 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= 12 NOp2=4 NOpUse= 12 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
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 9.68D-05
Largest core mixing into a valence orbital is 2.75D-05
Largest valence mixing into a core orbital is 1.18D-04
Largest core mixing into a valence orbital is 4.89D-05
Range of M.O.s used for correlation: 2 29
NBasis= 29 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25
Singles contribution to E2= -0.2415641068D-02
Leave Link 801 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33371079
LASXX= 10057 LTotXX= 10057 LenRXX= 21792
LTotAB= 11735 MaxLAS= 41440 LenRXY= 0
NonZer= 31849 LenScr= 720896 LnRSAI= 41440
LnScr1= 720896 LExtra= 0 Total= 1505024
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= 3 LenV= 33371079
LASXX= 8074 LTotXX= 8074 LenRXX= 15046
LTotAB= 6972 MaxLAS= 31080 LenRXY= 0
NonZer= 23120 LenScr= 720896 LnRSAI= 31080
LnScr1= 720896 LExtra= 0 Total= 1487918
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 = 0.6320003685D-02 E2= -0.1779022838D-01
alpha-beta T2 = 0.3469752638D-01 E2= -0.1039488591D+00
beta-beta T2 = 0.2320874752D-02 E2= -0.6722433715D-02
ANorm= 0.1022149642D+01
E2 = -0.1308771622D+00 EUMP2 = -0.39690511421646D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.39559634259D+02 E(PMP2)= -0.39690511422D+02
Leave Link 804 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2
(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=917971.
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= 435 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.21639097D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.6562146D-02 conv= 1.00D-05.
RLE energy= -0.1288075350
E3= -0.19526444D-01 EROMP3= -0.39710037866D+02
E4(SDQ)= -0.26400401D-02 ROMP4(SDQ)= -0.39712677906D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12877262 E(Corr)= -39.688406880
NORM(A)= 0.10213827D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.5311656D-01 conv= 1.00D-05.
RLE energy= -0.1311686159
DE(Corr)= -0.14798878 E(CORR)= -39.707623043 Delta=-1.92D-02
NORM(A)= 0.10222001D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3960912D-01 conv= 1.00D-05.
RLE energy= -0.1445298030
DE(Corr)= -0.14847460 E(CORR)= -39.708108855 Delta=-4.86D-04
NORM(A)= 0.10275624D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.8763212D-02 conv= 1.00D-05.
RLE energy= -0.1536060214
DE(Corr)= -0.15149709 E(CORR)= -39.711131349 Delta=-3.02D-03
NORM(A)= 0.10320241D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.4588582D-03 conv= 1.00D-05.
RLE energy= -0.1546885485
DE(Corr)= -0.15364236 E(CORR)= -39.713276620 Delta=-2.15D-03
NORM(A)= 0.10326504D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.2725646D-03 conv= 1.00D-05.
RLE energy= -0.1536736652
DE(Corr)= -0.15390370 E(CORR)= -39.713537955 Delta=-2.61D-04
NORM(A)= 0.10321393D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.9882665D-04 conv= 1.00D-05.
RLE energy= -0.1536815914
DE(Corr)= -0.15367809 E(CORR)= -39.713312347 Delta= 2.26D-04
NORM(A)= 0.10321442D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.3962956D-05 conv= 1.00D-05.
RLE energy= -0.1536796376
DE(Corr)= -0.15367980 E(CORR)= -39.713314058 Delta=-1.71D-06
NORM(A)= 0.10321429D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.6922920D-05 conv= 1.00D-05.
RLE energy= -0.1536795811
DE(Corr)= -0.15367950 E(CORR)= -39.713313760 Delta= 2.98D-07
NORM(A)= 0.10321428D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.2283050D-06 conv= 1.00D-05.
RLE energy= -0.1536795321
DE(Corr)= -0.15367953 E(CORR)= -39.713313793 Delta=-3.25D-08
NORM(A)= 0.10321428D+01
CI/CC converged in 10 iterations to DelEn=-3.25D-08 Conv= 1.00D-07 ErrA1= 7.23D-06 Conv= 1.00D-05
Largest amplitude= 4.18D-02
Time for triples= 5.05 seconds.
T4(CCSD)= -0.26550035D-02
T5(CCSD)= 0.21430870D-04
CCSD(T)= -0.39715947366D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 7.3
(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 (A1') (A1') (E') (E') (A2")
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E')
(A1') (E") (E") (A2') (E') (E') (A1') (A2") (E")
(E") (E') (E') (A1') (E') (E')
The electronic state is 2-A2".
Alpha occ. eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369
Alpha virt. eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220
Alpha virt. eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695
Alpha virt. eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103
Alpha virt. eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426
Alpha virt. eigenvalues -- 2.39426 2.79335 2.86184 2.86184
Molecular Orbital Coefficients:
1 2 3 4 5
(A1')--O (A1')--O (E')--O (E')--O (A2")--O
Eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369
1 1 C 1S 0.99736 -0.19072 0.00000 0.00000 0.00000
2 2S 0.01766 0.37378 0.00000 0.00000 0.00000
3 3S -0.00661 0.29410 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.42687 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.42687 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.59934
7 5PX 0.00000 0.00000 0.17992 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.17992 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.52261
10 6D 0 -0.00072 -0.00338 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 -0.02375 0.00000
14 6D-2 0.00000 0.00000 -0.02375 0.00000 0.00000
15 2 H 1S -0.00046 0.20552 0.00000 0.37475 0.00000
16 2S 0.00124 0.03063 0.00000 0.13971 0.00000
17 3PX 0.00000 0.00000 0.01258 0.00000 0.00000
18 3PY 0.00053 -0.02835 0.00000 -0.02252 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955
20 3 H 1S -0.00046 0.20552 0.32454 -0.18737 0.00000
21 2S 0.00124 0.03063 0.12099 -0.06985 0.00000
22 3PX 0.00046 -0.02455 -0.01375 0.01520 0.00000
23 3PY -0.00026 0.01417 0.01520 0.00380 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955
25 4 H 1S -0.00046 0.20552 -0.32454 -0.18737 0.00000
26 2S 0.00124 0.03063 -0.12099 -0.06985 0.00000
27 3PX -0.00046 0.02455 -0.01375 -0.01520 0.00000
28 3PY -0.00026 0.01417 -0.01520 0.00380 0.00000
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955
6 7 8 9 10
(A1')--V (E')--V (E')--V (E')--V (E')--V
Eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220
1 1 C 1S -0.12799 0.00000 0.00000 0.00000 0.00000
2 2S 0.11109 0.00000 0.00000 0.00000 0.00000
3 3S 2.19918 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 -0.29756 0.00000 -0.30197 0.00000
5 4PY 0.00000 0.00000 -0.29756 0.00000 -0.30197
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -1.45840 0.00000 1.46112 0.00000
8 5PY 0.00000 0.00000 -1.45840 0.00000 1.46112
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.02349 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 0.02460 0.00000 0.12331
14 6D-2 0.00000 0.02460 0.00000 0.12331 0.00000
15 2 H 1S -0.03283 0.00000 0.01337 0.00000 -0.77987
16 2S -1.04215 0.00000 2.19577 0.00000 -0.22912
17 3PX 0.00000 -0.00365 0.00000 0.07043 0.00000
18 3PY 0.01796 0.00000 -0.02775 0.00000 -0.00515
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.03283 0.01157 -0.00668 -0.67539 0.38994
21 2S -1.04215 1.90159 -1.09788 -0.19843 0.11456
22 3PX 0.01556 -0.02172 0.01043 0.01375 0.03272
23 3PY -0.00898 0.01043 -0.00968 0.03272 0.05153
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.03283 -0.01157 -0.00668 0.67539 0.38994
26 2S -1.04215 -1.90159 -1.09788 0.19843 0.11456
27 3PX -0.01556 -0.02172 -0.01043 0.01375 -0.03272
28 3PY -0.00898 -0.01043 -0.00968 -0.03272 0.05153
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(A2")--V (A1')--V (E')--V (E')--V (A1')--V
Eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695
1 1 C 1S 0.00000 0.08609 0.00000 0.00000 -0.01072
2 2S 0.00000 0.07071 0.00000 0.00000 -1.81168
3 3S 0.00000 -0.56201 0.00000 0.00000 4.03023
4 4PX 0.00000 0.00000 0.00000 -0.83390 0.00000
5 4PY 0.00000 0.00000 -0.83390 0.00000 0.00000
6 4PZ -0.99188 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 1.72398 0.00000
8 5PY 0.00000 0.00000 1.72398 0.00000 0.00000
9 5PZ 1.08780 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.28146 0.00000 0.00000 -0.05045
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 -0.34186 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 -0.34186 0.00000
15 2 H 1S 0.00000 0.66530 0.35052 0.00000 -0.08154
16 2S 0.00000 -0.25409 -1.71198 0.00000 -0.96456
17 3PX 0.00000 0.00000 0.00000 -0.07023 0.00000
18 3PY 0.00000 0.11758 0.28926 0.00000 0.18965
19 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.66530 -0.17526 0.30356 -0.08154
21 2S 0.00000 -0.25409 0.85599 -1.48262 -0.96456
22 3PX 0.00000 0.10183 -0.15566 0.19938 0.16424
23 3PY 0.00000 -0.05879 0.01964 -0.15566 -0.09482
24 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000
25 4 H 1S 0.00000 0.66530 -0.17526 -0.30356 -0.08154
26 2S 0.00000 -0.25409 0.85599 1.48262 -0.96456
27 3PX 0.00000 -0.10183 0.15566 0.19938 -0.16424
28 3PY 0.00000 -0.05879 0.01964 0.15566 -0.09482
29 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(E")--V (E")--V (A2')--V (E')--V (E')--V
Eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.00809
5 4PY 0.00000 0.00000 0.00000 -0.00809 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 1.17561
8 5PY 0.00000 0.00000 0.00000 1.17561 0.00000
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 0.63159 0.00000 0.00000 0.00000
12 6D-1 0.63159 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.50445 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.50445
15 2 H 1S 0.00000 0.00000 0.00000 -0.74437 0.00000
16 2S 0.00000 0.00000 0.00000 -0.33315 0.00000
17 3PX 0.00000 0.00000 0.59501 0.00000 -0.56955
18 3PY 0.00000 0.00000 0.00000 -0.27958 0.00000
19 3PZ 0.40888 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.00000 0.00000 0.37218 -0.64464
21 2S 0.00000 0.00000 0.00000 0.16658 -0.28852
22 3PX 0.00000 0.00000 -0.29751 -0.12556 -0.35207
23 3PY 0.00000 0.00000 -0.51530 -0.49706 -0.12556
24 3PZ -0.20444 0.35410 0.00000 0.00000 0.00000
25 4 H 1S 0.00000 0.00000 0.00000 0.37218 0.64464
26 2S 0.00000 0.00000 0.00000 0.16658 0.28852
27 3PX 0.00000 0.00000 -0.29751 0.12556 -0.35207
28 3PY 0.00000 0.00000 0.51530 -0.49706 0.12556
29 3PZ -0.20444 -0.35410 0.00000 0.00000 0.00000
21 22 23 24 25
(A1')--V (A2")--V (E")--V (E")--V (E')--V
Eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426
1 1 C 1S -0.05733 0.00000 0.00000 0.00000 0.00000
2 2S -0.62503 0.00000 0.00000 0.00000 0.00000
3 3S 1.49469 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.59061
6 4PZ 0.00000 -0.29800 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 0.59487
9 5PZ 0.00000 -0.41504 0.00000 0.00000 0.00000
10 6D 0 -1.05056 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 1.02968 0.00000
12 6D-1 0.00000 0.00000 1.02968 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.72226
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.54650 0.00000 0.00000 0.00000 -0.00094
16 2S -0.13493 0.00000 0.00000 0.00000 -0.64540
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY -0.13978 0.00000 0.00000 0.00000 0.56291
19 3PZ 0.00000 0.66847 -0.90330 0.00000 0.00000
20 3 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047
21 2S -0.13493 0.00000 0.00000 0.00000 0.32270
22 3PX -0.12106 0.00000 0.00000 0.00000 -0.61181
23 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677
24 3PZ 0.00000 0.66847 0.45165 -0.78228 0.00000
25 4 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047
26 2S -0.13493 0.00000 0.00000 0.00000 0.32270
27 3PX 0.12106 0.00000 0.00000 0.00000 0.61181
28 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677
29 3PZ 0.00000 0.66847 0.45165 0.78228 0.00000
26 27 28 29
(E')--V (A1')--V (E')--V (E')--V
Eigenvalues -- 2.39426 2.79335 2.86184 2.86184
1 1 C 1S 0.00000 -0.04955 0.00000 0.00000
2 2S 0.00000 1.39123 0.00000 0.00000
3 3S 0.00000 1.81782 0.00000 0.00000
4 4PX -0.59061 0.00000 0.00000 -1.37449
5 4PY 0.00000 0.00000 -1.37449 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX -0.59487 0.00000 0.00000 -0.73800
8 5PY 0.00000 0.00000 -0.73800 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.92229 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 1.61470 0.00000
14 6D-2 -0.72226 0.00000 0.00000 1.61470
15 2 H 1S 0.00000 -0.93552 1.51483 0.00000
16 2S 0.00000 -0.39249 0.47660 0.00000
17 3PX 0.85000 0.00000 0.00000 -0.45791
18 3PY 0.00000 0.99548 -1.25673 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00081 -0.93552 -0.75741 1.31188
21 2S 0.55893 -0.39249 -0.23830 0.41275
22 3PX -0.20968 0.86211 0.34590 -1.05702
23 3PY 0.61181 -0.49774 -0.65761 0.34590
24 3PZ 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.00081 -0.93552 -0.75741 -1.31188
26 2S -0.55893 -0.39249 -0.23830 -0.41275
27 3PX -0.20968 -0.86211 -0.34590 -1.05702
28 3PY -0.61181 -0.49774 -0.65761 -0.34590
29 3PZ 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03111
2 2S -0.05367 0.14002
3 3S -0.06268 0.10981 0.08654
4 4PX 0.00000 0.00000 0.00000 0.18222
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00007 -0.00128 -0.00099 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 -0.01014
14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000
15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997
16 2S -0.00461 0.01147 0.00900 0.00000 0.05964
17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000
18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999
21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982
22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649
23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999
26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982
27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649
28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.35921
7 5PX 0.00000 0.03237
8 5PY 0.00000 0.00000 0.03237
9 5PZ 0.31322 0.00000 0.00000 0.27312
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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 -0.00427 0.00000 0.00000
14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069
16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010
17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010
19 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000
20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069
21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010
22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008
23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005
24 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000
25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069
26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010
27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008
28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005
29 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00056
14 6D-2 0.00000 0.00000 0.00000 0.00056
15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268
16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865
17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000
18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798
21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988
22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065
23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798
26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988
27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065
28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.02046
17 3PX 0.00000 0.00016
18 3PY -0.00401 0.00000 0.00131
19 3PZ 0.00000 0.00000 0.00000 0.00038
20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268
21 2S -0.00882 0.00152 0.00071 0.00000 0.05865
22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236
23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713
24 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000
25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798
26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988
27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343
28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273
29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000
21 22 23 24 25
21 2S 0.02046
22 3PX -0.00348 0.00102
23 3PY 0.00201 -0.00050 0.00045
24 3PZ 0.00000 0.00000 0.00000 0.00038
25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268
26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865
27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236
28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713
29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000
26 27 28 29
26 2S 0.02046
27 3PX 0.00348 0.00102
28 3PY 0.00201 0.00050 0.00045
29 3PZ 0.00000 0.00000 0.00000 0.00038
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03111
2 2S -0.05367 0.14002
3 3S -0.06268 0.10981 0.08654
4 4PX 0.00000 0.00000 0.00000 0.18222
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00007 -0.00128 -0.00099 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 -0.01014
14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000
15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997
16 2S -0.00461 0.01147 0.00900 0.00000 0.05964
17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000
18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999
21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982
22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649
23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999
26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982
27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649
28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.03237
8 5PY 0.00000 0.00000 0.03237
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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 -0.00427 0.00000 0.00000
14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069
16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010
17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069
21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010
22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008
23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069
26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010
27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008
28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00056
14 6D-2 0.00000 0.00000 0.00000 0.00056
15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268
16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865
17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000
18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798
21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988
22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065
23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798
26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988
27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065
28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.02046
17 3PX 0.00000 0.00016
18 3PY -0.00401 0.00000 0.00131
19 3PZ 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268
21 2S -0.00882 0.00152 0.00071 0.00000 0.05865
22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236
23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798
26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988
27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343
28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 2S 0.02046
22 3PX -0.00348 0.00102
23 3PY 0.00201 -0.00050 0.00045
24 3PZ 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268
26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865
27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236
28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29
26 2S 0.02046
27 3PX 0.00348 0.00102
28 3PY 0.00201 0.00050 0.00045
29 3PZ 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06221
2 2S -0.02213 0.28004
3 3S -0.02252 0.17579 0.17308
4 4PX 0.00000 0.00000 0.00000 0.36444
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36444
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08153 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08153
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 -0.00428 0.05292 0.05597 0.00000 0.12756
16 2S -0.00083 0.01092 0.01331 0.00000 0.02493
17 3PX 0.00000 0.00000 0.00000 0.00244 0.00000
18 3PY -0.00122 0.00864 0.00408 0.00000 0.00792
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189
21 2S -0.00083 0.01092 0.01331 0.01870 0.00623
22 3PX -0.00092 0.00648 0.00306 0.00296 0.00359
23 3PY -0.00031 0.00216 0.00102 0.00359 0.00022
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189
26 2S -0.00083 0.01092 0.01331 0.01870 0.00623
27 3PX -0.00092 0.00648 0.00306 0.00296 0.00359
28 3PY -0.00031 0.00216 0.00102 0.00359 0.00022
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.35921
7 5PX 0.00000 0.06474
8 5PY 0.00000 0.00000 0.06474
9 5PZ 0.16625 0.00000 0.00000 0.27312
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
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 0.00000 0.00000 0.07603 0.00000 0.00028
16 2S 0.00000 0.00000 0.02666 0.00000 0.00001
17 3PX 0.00000 0.00133 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00011 0.00000 0.00002
19 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000
20 3 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028
21 2S 0.00000 0.01999 0.00666 0.00000 0.00001
22 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001
23 3PY 0.00000 0.00073 0.00030 0.00000 0.00000
24 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000
25 4 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028
26 2S 0.00000 0.01999 0.00666 0.00000 0.00001
27 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001
28 3PY 0.00000 0.00073 0.00030 0.00000 0.00000
29 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00113
14 6D-2 0.00000 0.00000 0.00000 0.00113
15 2 H 1S 0.00000 0.00000 0.00626 0.00000 0.36535
16 2S 0.00000 0.00000 0.00045 0.00000 0.08033
17 3PX 0.00000 0.00000 0.00000 -0.00027 0.00000
18 3PY 0.00000 0.00000 0.00015 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245
21 2S 0.00000 0.00000 0.00011 0.00034 -0.00801
22 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004
23 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245
26 2S 0.00000 0.00000 0.00011 0.00034 -0.00801
27 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004
28 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.04092
17 3PX 0.00000 0.00032
18 3PY 0.00000 0.00000 0.00262
19 3PZ 0.00000 0.00000 0.00000 0.00038
20 3 H 1S -0.00801 0.00023 0.00016 0.00000 0.36535
21 2S -0.00822 0.00021 -0.00017 0.00000 0.08033
22 3PX -0.00019 0.00000 0.00003 0.00000 0.00000
23 3PY 0.00023 0.00002 0.00006 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.00801 0.00023 0.00016 0.00000 -0.00245
26 2S -0.00822 0.00021 -0.00017 0.00000 -0.00801
27 3PX -0.00019 0.00000 0.00003 0.00000 0.00039
28 3PY 0.00023 0.00002 0.00006 0.00000 0.00000
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 2S 0.04092
22 3PX 0.00000 0.00205
23 3PY 0.00000 0.00000 0.00089
24 3PZ 0.00000 0.00000 0.00000 0.00038
25 4 H 1S -0.00801 0.00039 0.00000 0.00000 0.36535
26 2S -0.00822 0.00004 0.00000 0.00000 0.08033
27 3PX 0.00004 0.00011 0.00000 0.00000 0.00000
28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29
26 2S 0.04092
27 3PX 0.00000 0.00205
28 3PY 0.00000 0.00000 0.00089
29 3PZ 0.00000 0.00000 0.00000 0.00038
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99857 0.99928 0.99928 0.00000
2 2S 0.65115 0.32557 0.32557 0.00000
3 3S 0.54640 0.27320 0.27320 0.00000
4 4PX 0.69024 0.34512 0.34512 0.00000
5 4PY 0.69024 0.34512 0.34512 0.00000
6 4PZ 0.53344 0.53344 0.00000 0.53344
7 5PX 0.30247 0.15123 0.15123 0.00000
8 5PY 0.30247 0.15123 0.15123 0.00000
9 5PZ 0.44839 0.44839 0.00000 0.44839
10 6D 0 0.00094 0.00047 0.00047 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.01100 0.00550 0.00550 0.00000
14 6D-2 0.01100 0.00550 0.00550 0.00000
15 2 H 1S 0.74029 0.37015 0.37015 0.00000
16 2S 0.16432 0.08216 0.08216 0.00000
17 3PX 0.00474 0.00237 0.00237 0.00000
18 3PY 0.02248 0.01124 0.01124 0.00000
19 3PZ 0.00606 0.00606 0.00000 0.00606
20 3 H 1S 0.74029 0.37015 0.37015 0.00000
21 2S 0.16432 0.08216 0.08216 0.00000
22 3PX 0.01805 0.00902 0.00902 0.00000
23 3PY 0.00918 0.00459 0.00459 0.00000
24 3PZ 0.00606 0.00606 0.00000 0.00606
25 4 H 1S 0.74029 0.37015 0.37015 0.00000
26 2S 0.16432 0.08216 0.08216 0.00000
27 3PX 0.01805 0.00902 0.00902 0.00000
28 3PY 0.00918 0.00459 0.00459 0.00000
29 3PZ 0.00606 0.00606 0.00000 0.00606
Condensed to atoms (all electrons):
1 2 3 4
1 C 4.929216 0.419031 0.419031 0.419031
2 H 0.419031 0.570255 -0.025694 -0.025694
3 H 0.419031 -0.025694 0.570255 -0.025694
4 H 0.419031 -0.025694 -0.025694 0.570255
Atomic-Atomic Spin Densities.
1 2 3 4
1 C 0.964828 0.005667 0.005667 0.005667
2 H 0.005667 0.000382 0.000004 0.000004
3 H 0.005667 0.000004 0.000382 0.000004
4 H 0.005667 0.000004 0.000004 0.000382
Mulliken charges and spin densities:
1 2
1 C -0.186308 0.981828
2 H 0.062103 0.006057
3 H 0.062103 0.006057
4 H 0.062103 0.006057
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 29.6654
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= -7.1342 YY= -7.1342 ZZ= -8.7844
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5501 YY= 0.5501 ZZ= -1.1001
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.8449 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.8449 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -14.1232 YYYY= -14.1232 ZZZZ= -9.6418 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.7077 XXZZ= -4.3515 YYZZ= -4.3515
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.656591225709D+00 E-N=-1.110120205997D+02 KE= 3.948331136257D+01
Symmetry A1 KE= 3.648055444415D+01
Symmetry A2 KE= 3.422217461037D-32
Symmetry B1 KE= 1.900186043818D+00
Symmetry B2 KE= 1.102570874606D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1')--O -11.238423 16.031573
2 (A1')--O -0.937907 1.258611
3 (E')--O -0.579479 0.950093
4 (E')--O -0.579479 0.950093
5 (A2")--O -0.373690 1.102571
6 (A1')--V 0.194536 0.652265
7 (E')--V 0.268710 0.560091
8 (E')--V 0.268710 0.560091
9 (E')--V 0.612196 1.117649
10 (E')--V 0.612196 1.117649
11 (A2")--V 0.672128 1.892833
12 (A1')--V 0.692537 1.557872
13 (E')--V 0.898356 2.140093
14 (E')--V 0.898356 2.140093
15 (A1')--V 1.056953 2.031704
16 (E")--V 1.186140 1.712264
17 (E")--V 1.186140 1.712264
18 (A2')--V 1.619810 1.986116
19 (E')--V 1.721028 2.240727
20 (E')--V 1.721028 2.240727
21 (A1')--V 1.758708 2.353467
22 (A2")--V 1.866918 2.299610
23 (E")--V 2.121601 2.539114
24 (E")--V 2.121601 2.539114
25 (E')--V 2.394258 3.059632
26 (E')--V 2.394258 3.059632
27 (A1')--V 2.793347 4.036560
28 (E')--V 2.861836 4.441580
29 (E')--V 2.861836 4.441580
Total kinetic energy from orbitals= 4.058588223718D+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
4 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.542413 -0.542413 1.084826
2 Atom -0.066081 0.062803 0.003277
3 Atom 0.030582 -0.033860 0.003277
4 Atom 0.030582 -0.033860 0.003277
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom -0.055808 0.000000 0.000000
4 Atom 0.055808 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.5424 -72.787 -25.972 -24.279 1.0000 0.0000 0.0000
1 C(13) Bbb -0.5424 -72.787 -25.972 -24.279 0.0000 1.0000 0.0000
Bcc 1.0848 145.573 51.944 48.558 0.0000 0.0000 1.0000
Baa -0.0661 -35.258 -12.581 -11.761 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000
Bcc 0.0628 33.509 11.957 11.177 0.0000 1.0000 0.0000
Baa -0.0661 -35.258 -12.581 -11.761 0.5000 0.8660 0.0000
3 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000
Bcc 0.0628 33.509 11.957 11.177 0.8660 -0.5000 0.0000
Baa -0.0661 -35.258 -12.581 -11.761 -0.5000 0.8660 0.0000
4 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000
Bcc 0.0628 33.509 11.957 11.177 0.8660 0.5000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:47:30 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\C1H3(2)\LOOS\25-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H,
1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09R
evD.01\State=2-A2"\HF=-39.5596343\MP2=-39.6905114\MP3=-39.7100379\PUHF
=-39.5596343\PMP2-0=-39.6905114\MP4SDQ=-39.7126779\CCSD=-39.7133138\CC
SD(T)=-39.7159474\RMSD=3.469e-09\PG=D03H [O(C1),3C2(H1)]\\@
MAN IS THE MEASURE OF ALL THINGS.
-- PROTAGORAS (5TH CENTURY B.C.)
Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:47:31 2019.
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