loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
433d4b9b43
srDFT_G2/Ref/Molecules/g09/CH4.out

1461 lines
86 KiB
Plaintext
Raw Normal View History

g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=CH4.inp
Output=CH4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39853.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39854.
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 23:48:39 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 RCH
H 1 RCH 2 109.47122
H 1 RCH 2 109.47122 3 109.47122 1
H 1 RCH 2 109.47122 3 109.47122 -1
Variables:
RCH 1.09185
5 tetrahedral angles replaced.
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
5 tetrahedral angles replaced.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 12 1 1 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:48:39 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 1.091854
3 1 0 1.029410 0.000000 -0.363951
4 1 0 -0.514705 0.891495 -0.363951
5 1 0 -0.514705 -0.891495 -0.363951
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.091854 0.000000
3 H 1.091854 1.782990 0.000000
4 H 1.091854 1.782990 1.782990 0.000000
5 H 1.091854 1.782990 1.782990 1.782990 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
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 0.630382 0.630382 0.630382
3 1 0 -0.630382 -0.630382 0.630382
4 1 0 0.630382 -0.630382 -0.630382
5 1 0 -0.630382 0.630382 -0.630382
---------------------------------------------------------------------
Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
Leave Link 202 at Mon Mar 25 23:48:39 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 42 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 1.191249925884 1.191249925884 1.191249925884
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 1.191249925884 1.191249925884 1.191249925884
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 1.191249925884 1.191249925884 1.191249925884
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 10 S 3 bf 20 - 20 -1.191249925884 -1.191249925884 1.191249925884
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 -1.191249925884 -1.191249925884 1.191249925884
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 12 P 1 bf 22 - 24 -1.191249925884 -1.191249925884 1.191249925884
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 13 S 3 bf 25 - 25 1.191249925884 -1.191249925884 -1.191249925884
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 1.191249925884 -1.191249925884 -1.191249925884
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 15 P 1 bf 27 - 29 1.191249925884 -1.191249925884 -1.191249925884
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 16 S 3 bf 30 - 30 -1.191249925884 1.191249925884 -1.191249925884
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 17 S 1 bf 31 - 31 -1.191249925884 1.191249925884 -1.191249925884
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 18 P 1 bf 32 - 34 -1.191249925884 1.191249925884 -1.191249925884
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of A symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B3 symmetry.
There are 10 symmetry adapted basis functions of A symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
There are 8 symmetry adapted basis functions of B3 symmetry.
34 basis functions, 61 primitive gaussians, 35 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 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 23:48:39 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= 34 RedAO= T EigKep= 3.13D-02 NBF= 10 8 8 8
NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 8 8 8
Leave Link 302 at Mon Mar 25 23:48:40 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 23:48:40 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= -40.3682240425133
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Mon Mar 25 23:48:40 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=1040371.
IVT= 23235 IEndB= 23235 NGot= 33554432 MDV= 33439926
LenX= 33439926 LenY= 33438260
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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -40.0777339413843
DIIS: error= 7.47D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -40.0777339413843 IErMin= 1 ErrMin= 7.47D-02
ErrMax= 7.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01
IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.655 Goal= None Shift= 0.000
GapD= 0.655 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=9.97D-03 MaxDP=1.28D-01 OVMax= 1.44D-01
Cycle 2 Pass 1 IDiag 1:
E= -40.1804363695854 Delta-E= -0.102702428201 Rises=F Damp=F
DIIS: error= 2.95D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -40.1804363695854 IErMin= 2 ErrMin= 2.95D-02
ErrMax= 2.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.19D-01
IDIUse=3 WtCom= 7.05D-01 WtEn= 2.95D-01
Coeff-Com: 0.265D+00 0.735D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.187D+00 0.813D+00
Gap= 0.745 Goal= None Shift= 0.000
RMSDP=3.00D-03 MaxDP=3.43D-02 DE=-1.03D-01 OVMax= 4.27D-02
Cycle 3 Pass 1 IDiag 1:
E= -40.1983026512469 Delta-E= -0.017866281662 Rises=F Damp=F
DIIS: error= 3.97D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -40.1983026512469 IErMin= 3 ErrMin= 3.97D-03
ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 1.87D-02
IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02
Coeff-Com: -0.349D-01 0.409D-01 0.994D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.335D-01 0.393D-01 0.994D+00
Gap= 0.735 Goal= None Shift= 0.000
RMSDP=4.67D-04 MaxDP=5.11D-03 DE=-1.79D-02 OVMax= 6.68D-03
Cycle 4 Pass 1 IDiag 1:
E= -40.1987016020764 Delta-E= -0.000398950829 Rises=F Damp=F
DIIS: error= 4.38D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -40.1987016020764 IErMin= 4 ErrMin= 4.38D-04
ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 3.23D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03
Coeff-Com: 0.945D-02-0.276D-01-0.344D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.940D-02-0.274D-01-0.342D+00 0.136D+01
Gap= 0.735 Goal= None Shift= 0.000
RMSDP=1.02D-04 MaxDP=6.49D-04 DE=-3.99D-04 OVMax= 1.10D-03
Cycle 5 Pass 1 IDiag 1:
E= -40.1987088199823 Delta-E= -0.000007217906 Rises=F Damp=F
DIIS: error= 2.59D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -40.1987088199823 IErMin= 5 ErrMin= 2.59D-05
ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 3.38D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01
Coeff: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01
Gap= 0.735 Goal= None Shift= 0.000
RMSDP=1.32D-05 MaxDP=7.31D-05 DE=-7.22D-06 OVMax= 9.71D-05
Cycle 6 Pass 1 IDiag 1:
E= -40.1987088665663 Delta-E= -0.000000046584 Rises=F Damp=F
DIIS: error= 1.19D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -40.1987088665663 IErMin= 6 ErrMin= 1.19D-06
ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.09D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01
Coeff: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01
Gap= 0.735 Goal= None Shift= 0.000
RMSDP=5.13D-07 MaxDP=3.05D-06 DE=-4.66D-08 OVMax= 2.47D-06
Cycle 7 Pass 1 IDiag 1:
E= -40.1987088666102 Delta-E= -0.000000000044 Rises=F Damp=F
DIIS: error= 1.43D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -40.1987088666102 IErMin= 7 ErrMin= 1.43D-07
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-13 BMatP= 2.56D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00
Coeff-Com: 0.112D+01
Coeff: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00
Coeff: 0.112D+01
Gap= 0.735 Goal= None Shift= 0.000
RMSDP=8.12D-08 MaxDP=4.63D-07 DE=-4.39D-11 OVMax= 3.82D-07
Cycle 8 Pass 1 IDiag 1:
E= -40.1987088666112 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.49D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -40.1987088666112 IErMin= 8 ErrMin= 1.49D-08
ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-15 BMatP= 5.40D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01
Coeff-Com: -0.193D+00 0.118D+01
Coeff: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01
Coeff: -0.193D+00 0.118D+01
Gap= 0.735 Goal= None Shift= 0.000
RMSDP=4.48D-09 MaxDP=2.74D-08 DE=-1.03D-12 OVMax= 2.49D-08
SCF Done: E(ROHF) = -40.1987088666 A.U. after 8 cycles
NFock= 8 Conv=0.45D-08 -V/T= 2.0026
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.009294573940D+01 PE=-1.197462981280D+02 EE= 2.604207034406D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:48:40 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= 24 NOp2=4 NOpUse= 24 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.02D-04
Largest core mixing into a valence orbital is 3.33D-05
Largest valence mixing into a core orbital is 1.02D-04
Largest core mixing into a valence orbital is 3.33D-05
Range of M.O.s used for correlation: 2 34
NBasis= 34 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29
Singles contribution to E2= -0.1362081808D-16
Leave Link 801 at Mon Mar 25 23:48:41 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= 33363018
LASXX= 15951 LTotXX= 15951 LenRXX= 33648
LTotAB= 17697 MaxLAS= 38016 LenRXY= 0
NonZer= 49599 LenScr= 720896 LnRSAI= 38016
LnScr1= 720896 LExtra= 0 Total= 1513456
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= 33363018
LASXX= 15951 LTotXX= 15951 LenRXX= 29676
LTotAB= 13725 MaxLAS= 38016 LenRXY= 0
NonZer= 45627 LenScr= 720896 LnRSAI= 38016
LnScr1= 720896 LExtra= 0 Total= 1509484
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 = 0.5316762541D-02 E2= -0.1513272699D-01
alpha-beta T2 = 0.4377862457D-01 E2= -0.1310469667D+00
beta-beta T2 = 0.5316762541D-02 E2= -0.1513272699D-01
ANorm= 0.1026845728D+01
E2 = -0.1613124206D+00 EUMP2 = -0.40360021287243D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.40198708867D+02 E(PMP2)= -0.40360021287D+02
Leave Link 804 at Mon Mar 25 23:48:41 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=1000888.
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= 595 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)= 0.22897327D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.1933176D-02 conv= 1.00D-05.
RLE energy= -0.1587436981
E3= -0.20287038D-01 EROMP3= -0.40380308325D+02
E4(SDQ)= -0.28151149D-02 ROMP4(SDQ)= -0.40383123440D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15870213 E(Corr)= -40.357410999
NORM(A)= 0.10259414D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8982581D-01 conv= 1.00D-05.
RLE energy= -0.1613051492
DE(Corr)= -0.17865573 E(CORR)= -40.377364595 Delta=-2.00D-02
NORM(A)= 0.10267927D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7246308D-01 conv= 1.00D-05.
RLE energy= -0.1785222638
DE(Corr)= -0.17922633 E(CORR)= -40.377935197 Delta=-5.71D-04
NORM(A)= 0.10335371D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.0282765D-02 conv= 1.00D-05.
RLE energy= -0.1851348041
DE(Corr)= -0.18323316 E(CORR)= -40.381942026 Delta=-4.01D-03
NORM(A)= 0.10367147D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.2593824D-03 conv= 1.00D-05.
RLE energy= -0.1854281116
DE(Corr)= -0.18490155 E(CORR)= -40.383610417 Delta=-1.67D-03
NORM(A)= 0.10368752D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.2676988D-03 conv= 1.00D-05.
RLE energy= -0.1848374256
DE(Corr)= -0.18497639 E(CORR)= -40.383685254 Delta=-7.48D-05
NORM(A)= 0.10365922D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1366421D-04 conv= 1.00D-05.
RLE energy= -0.1848403279
DE(Corr)= -0.18483925 E(CORR)= -40.383548121 Delta= 1.37D-04
NORM(A)= 0.10365934D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.9588572D-05 conv= 1.00D-05.
RLE energy= -0.1848398142
DE(Corr)= -0.18483987 E(CORR)= -40.383548737 Delta=-6.16D-07
NORM(A)= 0.10365932D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.5105673D-06 conv= 1.00D-05.
RLE energy= -0.1848397918
DE(Corr)= -0.18483978 E(CORR)= -40.383548650 Delta= 8.73D-08
NORM(A)= 0.10365932D+01
CI/CC converged in 9 iterations to DelEn= 8.73D-08 Conv= 1.00D-07 ErrA1= 3.51D-06 Conv= 1.00D-05
Largest amplitude= 2.52D-02
Time for triples= 12.27 seconds.
T4(CCSD)= -0.38048756D-02
T5(CCSD)= 0.88007025D-04
CCSD(T)= -0.40387265518D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:49:27 2019, MaxMem= 33554432 cpu: 14.5
(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) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210
Alpha virt. eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957
Alpha virt. eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824
Alpha virt. eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437
Alpha virt. eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166
Alpha virt. eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029
Alpha virt. eigenvalues -- 2.74328 2.79018 2.79018 2.79018
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210
1 1 C 1S 0.99729 -0.18797 0.00000 0.00000 0.00000
2 2S 0.01853 0.36381 0.00000 0.00000 0.00000
3 3S -0.00818 0.23870 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.42306 0.00000
5 4PY 0.00000 0.00000 0.42306 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.42306
7 5PX 0.00000 0.00000 0.00000 0.19806 0.00000
8 5PY 0.00000 0.00000 0.19806 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.19806
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.02701 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.02701 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 0.02701
15 2 H 1S 0.00000 0.18454 0.22441 0.22441 0.22441
16 2S 0.00123 0.02853 0.09393 0.09393 0.09393
17 3PX 0.00025 -0.01508 -0.01184 0.00121 -0.01184
18 3PY 0.00025 -0.01508 0.00121 -0.01184 -0.01184
19 3PZ 0.00025 -0.01508 -0.01184 -0.01184 0.00121
20 3 H 1S 0.00000 0.18454 -0.22441 -0.22441 0.22441
21 2S 0.00123 0.02853 -0.09393 -0.09393 0.09393
22 3PX -0.00025 0.01508 -0.01184 0.00121 0.01184
23 3PY -0.00025 0.01508 0.00121 -0.01184 0.01184
24 3PZ 0.00025 -0.01508 0.01184 0.01184 0.00121
25 4 H 1S 0.00000 0.18454 -0.22441 0.22441 -0.22441
26 2S 0.00123 0.02853 -0.09393 0.09393 -0.09393
27 3PX 0.00025 -0.01508 0.01184 0.00121 0.01184
28 3PY -0.00025 0.01508 0.00121 0.01184 -0.01184
29 3PZ -0.00025 0.01508 -0.01184 0.01184 0.00121
30 5 H 1S 0.00000 0.18454 0.22441 -0.22441 -0.22441
31 2S 0.00123 0.02853 0.09393 -0.09393 -0.09393
32 3PX -0.00025 0.01508 0.01184 0.00121 -0.01184
33 3PY 0.00025 -0.01508 0.00121 0.01184 0.01184
34 3PZ -0.00025 0.01508 0.01184 -0.01184 0.00121
6 7 8 9 10
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957
1 1 C 1S -0.12926 0.00000 0.00000 0.00000 0.00000
2 2S 0.07236 0.00000 0.00000 0.00000 0.00000
3 3S 2.34949 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.29834 0.00000 0.00000
5 4PY 0.00000 0.29834 0.00000 0.00000 -0.30302
6 4PZ 0.00000 0.00000 0.00000 0.29834 0.00000
7 5PX 0.00000 0.00000 1.41251 0.00000 0.00000
8 5PY 0.00000 1.41251 0.00000 0.00000 1.20957
9 5PZ 0.00000 0.00000 0.00000 1.41251 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.02324 0.00000 0.00000 -0.12569
12 6D-1 0.00000 0.00000 0.02324 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 0.02324 0.00000
15 2 H 1S -0.01092 -0.02930 -0.02930 -0.02930 -0.47941
16 2S -0.84729 -1.30541 -1.30541 -1.30541 0.04142
17 3PX 0.00796 0.01033 0.01028 0.01033 -0.01571
18 3PY 0.00796 0.01028 0.01033 0.01033 0.01583
19 3PZ 0.00796 0.01033 0.01033 0.01028 -0.01571
20 3 H 1S -0.01092 0.02930 0.02930 -0.02930 0.47941
21 2S -0.84729 1.30541 1.30541 -1.30541 -0.04142
22 3PX -0.00796 0.01033 0.01028 -0.01033 -0.01571
23 3PY -0.00796 0.01028 0.01033 -0.01033 0.01583
24 3PZ 0.00796 -0.01033 -0.01033 0.01028 0.01571
25 4 H 1S -0.01092 0.02930 -0.02930 0.02930 0.47941
26 2S -0.84729 1.30541 -1.30541 1.30541 -0.04142
27 3PX 0.00796 -0.01033 0.01028 -0.01033 0.01571
28 3PY -0.00796 0.01028 -0.01033 0.01033 0.01583
29 3PZ -0.00796 0.01033 -0.01033 0.01028 -0.01571
30 5 H 1S -0.01092 -0.02930 0.02930 0.02930 -0.47941
31 2S -0.84729 -1.30541 1.30541 1.30541 0.04142
32 3PX -0.00796 -0.01033 0.01028 0.01033 0.01571
33 3PY 0.00796 0.01028 -0.01033 -0.01033 0.01583
34 3PZ -0.00796 -0.01033 0.01033 0.01028 0.01571
11 12 13 14 15
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824
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 -0.30302 0.00000 0.00000 -0.83958
5 4PY 0.00000 0.00000 -0.83958 0.00000 0.00000
6 4PZ -0.30302 0.00000 0.00000 -0.83958 0.00000
7 5PX 0.00000 1.20957 0.00000 0.00000 1.72164
8 5PY 0.00000 0.00000 1.72164 0.00000 0.00000
9 5PZ 1.20957 0.00000 0.00000 1.72164 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.33844 0.00000 0.00000
12 6D-1 0.00000 -0.12569 0.00000 0.00000 0.33844
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 -0.12569 0.00000 0.00000 0.33844 0.00000
15 2 H 1S -0.47941 -0.47941 0.20253 0.20253 0.20253
16 2S 0.04142 0.04142 -1.04177 -1.04177 -1.04177
17 3PX -0.01571 0.01583 0.12619 0.12619 0.04885
18 3PY -0.01571 -0.01571 0.04885 0.12619 0.12619
19 3PZ 0.01583 -0.01571 0.12619 0.04885 0.12619
20 3 H 1S -0.47941 0.47941 -0.20253 0.20253 -0.20253
21 2S 0.04142 -0.04142 1.04177 -1.04177 1.04177
22 3PX 0.01571 0.01583 0.12619 -0.12619 0.04885
23 3PY 0.01571 -0.01571 0.04885 -0.12619 0.12619
24 3PZ 0.01583 0.01571 -0.12619 0.04885 -0.12619
25 4 H 1S 0.47941 -0.47941 -0.20253 -0.20253 0.20253
26 2S -0.04142 0.04142 1.04177 1.04177 -1.04177
27 3PX 0.01571 0.01583 -0.12619 -0.12619 0.04885
28 3PY -0.01571 0.01571 0.04885 0.12619 -0.12619
29 3PZ 0.01583 0.01571 0.12619 0.04885 -0.12619
30 5 H 1S 0.47941 0.47941 0.20253 -0.20253 -0.20253
31 2S -0.04142 -0.04142 -1.04177 1.04177 1.04177
32 3PX -0.01571 0.01583 -0.12619 0.12619 0.04885
33 3PY 0.01571 0.01571 0.04885 -0.12619 -0.12619
34 3PZ 0.01583 -0.01571 -0.12619 0.04885 0.12619
16 17 18 19 20
(A1)--V (E)--V (E)--V (A1)--V (T1)--V
Eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437
1 1 C 1S 0.08980 0.00000 0.00000 -0.10555 0.00000
2 2S -0.82308 0.00000 0.00000 -1.83356 0.00000
3 3S 1.24338 0.00000 0.00000 4.95135 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.50962 -0.15130 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 0.15130 0.50962 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000
16 2S -0.49485 0.00000 0.00000 -0.70962 0.00000
17 3PX 0.10748 -0.05087 0.21246 0.03336 0.00000
18 3PY 0.10748 -0.15856 -0.15028 0.03336 0.36915
19 3PZ 0.10748 0.20943 -0.06218 0.03336 -0.36915
20 3 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000
21 2S -0.49485 0.00000 0.00000 -0.70962 0.00000
22 3PX -0.10748 0.05087 -0.21246 -0.03336 0.00000
23 3PY -0.10748 0.15856 0.15028 -0.03336 0.36915
24 3PZ 0.10748 0.20943 -0.06218 0.03336 0.36915
25 4 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000
26 2S -0.49485 0.00000 0.00000 -0.70962 0.00000
27 3PX 0.10748 -0.05087 0.21246 0.03336 0.00000
28 3PY -0.10748 0.15856 0.15028 -0.03336 -0.36915
29 3PZ -0.10748 -0.20943 0.06218 -0.03336 0.36915
30 5 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000
31 2S -0.49485 0.00000 0.00000 -0.70962 0.00000
32 3PX -0.10748 0.05087 -0.21246 -0.03336 0.00000
33 3PY 0.10748 -0.15856 -0.15028 0.03336 -0.36915
34 3PZ -0.10748 -0.20943 0.06218 -0.03336 -0.36915
21 22 23 24 25
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166
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 -0.05528 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.05528
6 4PZ 0.00000 0.00000 0.00000 -0.05528 0.00000
7 5PX 0.00000 0.00000 1.00004 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 1.00004
9 5PZ 0.00000 0.00000 0.00000 1.00004 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 0.66196
12 6D-1 0.00000 0.00000 0.66196 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 0.66196 0.00000
15 2 H 1S 0.00000 0.00000 -0.45958 -0.45958 -0.45958
16 2S 0.00000 0.00000 -0.07550 -0.07550 -0.07550
17 3PX 0.36915 0.36915 -0.36903 -0.01309 -0.01309
18 3PY 0.00000 -0.36915 -0.01309 -0.01309 -0.36903
19 3PZ -0.36915 0.00000 -0.01309 -0.36903 -0.01309
20 3 H 1S 0.00000 0.00000 0.45958 -0.45958 0.45958
21 2S 0.00000 0.00000 0.07550 -0.07550 0.07550
22 3PX 0.36915 -0.36915 -0.36903 0.01309 -0.01309
23 3PY 0.00000 0.36915 -0.01309 0.01309 -0.36903
24 3PZ 0.36915 0.00000 0.01309 -0.36903 0.01309
25 4 H 1S 0.00000 0.00000 -0.45958 0.45958 0.45958
26 2S 0.00000 0.00000 -0.07550 0.07550 0.07550
27 3PX -0.36915 -0.36915 -0.36903 0.01309 0.01309
28 3PY 0.00000 -0.36915 0.01309 -0.01309 -0.36903
29 3PZ -0.36915 0.00000 0.01309 -0.36903 -0.01309
30 5 H 1S 0.00000 0.00000 0.45958 0.45958 -0.45958
31 2S 0.00000 0.00000 0.07550 0.07550 -0.07550
32 3PX -0.36915 0.36915 -0.36903 -0.01309 0.01309
33 3PY 0.00000 0.36915 0.01309 0.01309 -0.36903
34 3PZ 0.36915 0.00000 -0.01309 -0.36903 0.01309
26 27 28 29 30
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
Eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029
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 -0.26321 0.00000 0.00000
5 4PY 0.00000 -0.26321 0.00000 0.00000 0.00000
6 4PZ -0.26321 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.68292 0.00000 0.00000
8 5PY 0.00000 -0.68292 0.00000 0.00000 0.00000
9 5PZ -0.68292 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 1.22386 -0.51201
11 6D+1 0.00000 0.82591 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.82591 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.51201 1.22386
14 6D-2 0.82591 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.11304 -0.11304 -0.11304 0.00000 0.00000
16 2S 0.32517 0.32517 0.32517 0.00000 0.00000
17 3PX -0.29739 -0.29739 0.41898 0.06678 -0.52144
18 3PY -0.29739 0.41898 -0.29739 0.41819 0.31855
19 3PZ 0.41898 -0.29739 -0.29739 -0.48496 0.20289
20 3 H 1S -0.11304 0.11304 0.11304 0.00000 0.00000
21 2S 0.32517 -0.32517 -0.32517 0.00000 0.00000
22 3PX 0.29739 -0.29739 0.41898 -0.06678 0.52144
23 3PY 0.29739 0.41898 -0.29739 -0.41819 -0.31855
24 3PZ 0.41898 0.29739 0.29739 -0.48496 0.20289
25 4 H 1S 0.11304 0.11304 -0.11304 0.00000 0.00000
26 2S -0.32517 -0.32517 0.32517 0.00000 0.00000
27 3PX 0.29739 0.29739 0.41898 0.06678 -0.52144
28 3PY -0.29739 0.41898 0.29739 -0.41819 -0.31855
29 3PZ 0.41898 -0.29739 0.29739 0.48496 -0.20289
30 5 H 1S 0.11304 -0.11304 0.11304 0.00000 0.00000
31 2S -0.32517 0.32517 -0.32517 0.00000 0.00000
32 3PX -0.29739 0.29739 0.41898 -0.06678 0.52144
33 3PY 0.29739 0.41898 0.29739 0.41819 0.31855
34 3PZ 0.41898 0.29739 -0.29739 0.48496 -0.20289
31 32 33 34
(A1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 2.74328 2.79018 2.79018 2.79018
1 1 C 1S -0.05090 0.00000 0.00000 0.00000
2 2S 1.52281 0.00000 0.00000 0.00000
3 3S 1.60970 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 1.39260
5 4PY 0.00000 0.00000 1.39260 0.00000
6 4PZ 0.00000 1.39260 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.93997
8 5PY 0.00000 0.00000 0.93997 0.00000
9 5PZ 0.00000 0.93997 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 1.40410 0.00000
12 6D-1 0.00000 0.00000 0.00000 1.40410
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 1.40410 0.00000 0.00000
15 2 H 1S -0.62838 -0.90538 -0.90538 -0.90538
16 2S -0.28931 -0.41275 -0.41275 -0.41275
17 3PX 0.46649 0.46710 0.46710 0.50395
18 3PY 0.46649 0.46710 0.50395 0.46710
19 3PZ 0.46649 0.50395 0.46710 0.46710
20 3 H 1S -0.62838 -0.90538 0.90538 0.90538
21 2S -0.28931 -0.41275 0.41275 0.41275
22 3PX -0.46649 -0.46710 0.46710 0.50395
23 3PY -0.46649 -0.46710 0.50395 0.46710
24 3PZ 0.46649 0.50395 -0.46710 -0.46710
25 4 H 1S -0.62838 0.90538 0.90538 -0.90538
26 2S -0.28931 0.41275 0.41275 -0.41275
27 3PX 0.46649 -0.46710 -0.46710 0.50395
28 3PY -0.46649 0.46710 0.50395 -0.46710
29 3PZ -0.46649 0.50395 0.46710 -0.46710
30 5 H 1S -0.62838 0.90538 -0.90538 0.90538
31 2S -0.28931 0.41275 -0.41275 0.41275
32 3PX -0.46649 0.46710 -0.46710 0.50395
33 3PY 0.46649 -0.46710 0.50395 -0.46710
34 3PZ -0.46649 0.50395 -0.46710 0.46710
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02992
2 2S -0.04990 0.13270
3 3S -0.05303 0.08669 0.05704
4 4PX 0.00000 0.00000 0.00000 0.17898
5 4PY 0.00000 0.00000 0.00000 0.00000 0.17898
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08379 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08379
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 0.01143
12 6D-1 0.00000 0.00000 0.00000 0.01143 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 -0.03469 0.06714 0.04405 0.09494 0.09494
16 2S -0.00414 0.01040 0.00680 0.03974 0.03974
17 3PX 0.00309 -0.00548 -0.00360 0.00051 -0.00501
18 3PY 0.00309 -0.00548 -0.00360 -0.00501 0.00051
19 3PZ 0.00309 -0.00548 -0.00360 -0.00501 -0.00501
20 3 H 1S -0.03469 0.06714 0.04405 -0.09494 -0.09494
21 2S -0.00414 0.01040 0.00680 -0.03974 -0.03974
22 3PX -0.00309 0.00548 0.00360 0.00051 -0.00501
23 3PY -0.00309 0.00548 0.00360 -0.00501 0.00051
24 3PZ 0.00309 -0.00548 -0.00360 0.00501 0.00501
25 4 H 1S -0.03469 0.06714 0.04405 0.09494 -0.09494
26 2S -0.00414 0.01040 0.00680 0.03974 -0.03974
27 3PX 0.00309 -0.00548 -0.00360 0.00051 0.00501
28 3PY -0.00309 0.00548 0.00360 0.00501 0.00051
29 3PZ -0.00309 0.00548 0.00360 0.00501 -0.00501
30 5 H 1S -0.03469 0.06714 0.04405 -0.09494 0.09494
31 2S -0.00414 0.01040 0.00680 -0.03974 0.03974
32 3PX -0.00309 0.00548 0.00360 0.00051 0.00501
33 3PY 0.00309 -0.00548 -0.00360 0.00501 0.00051
34 3PZ -0.00309 0.00548 0.00360 -0.00501 0.00501
6 7 8 9 10
6 4PZ 0.17898
7 5PX 0.00000 0.03923
8 5PY 0.00000 0.00000 0.03923
9 5PZ 0.08379 0.00000 0.00000 0.03923
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00535 0.00000 0.00000
12 6D-1 0.00000 0.00535 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.01143 0.00000 0.00000 0.00535 0.00000
15 2 H 1S 0.09494 0.04445 0.04445 0.04445 0.00000
16 2S 0.03974 0.01860 0.01860 0.01860 0.00000
17 3PX -0.00501 0.00024 -0.00235 -0.00235 0.00000
18 3PY -0.00501 -0.00235 0.00024 -0.00235 0.00000
19 3PZ 0.00051 -0.00235 -0.00235 0.00024 0.00000
20 3 H 1S 0.09494 -0.04445 -0.04445 0.04445 0.00000
21 2S 0.03974 -0.01860 -0.01860 0.01860 0.00000
22 3PX 0.00501 0.00024 -0.00235 0.00235 0.00000
23 3PY 0.00501 -0.00235 0.00024 0.00235 0.00000
24 3PZ 0.00051 0.00235 0.00235 0.00024 0.00000
25 4 H 1S -0.09494 0.04445 -0.04445 -0.04445 0.00000
26 2S -0.03974 0.01860 -0.01860 -0.01860 0.00000
27 3PX 0.00501 0.00024 0.00235 0.00235 0.00000
28 3PY -0.00501 0.00235 0.00024 -0.00235 0.00000
29 3PZ 0.00051 0.00235 -0.00235 0.00024 0.00000
30 5 H 1S -0.09494 -0.04445 0.04445 -0.04445 0.00000
31 2S -0.03974 -0.01860 0.01860 -0.01860 0.00000
32 3PX -0.00501 0.00024 0.00235 -0.00235 0.00000
33 3PY 0.00501 0.00235 0.00024 0.00235 0.00000
34 3PZ 0.00051 -0.00235 0.00235 0.00024 0.00000
11 12 13 14 15
11 6D+1 0.00073
12 6D-1 0.00000 0.00073
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00073
15 2 H 1S 0.00606 0.00606 0.00000 0.00606 0.18513
16 2S 0.00254 0.00254 0.00000 0.00254 0.06850
17 3PX -0.00032 0.00003 0.00000 -0.00032 -0.00783
18 3PY 0.00003 -0.00032 0.00000 -0.00032 -0.00783
19 3PZ -0.00032 -0.00032 0.00000 0.00003 -0.00783
20 3 H 1S -0.00606 -0.00606 0.00000 0.00606 -0.01631
21 2S -0.00254 -0.00254 0.00000 0.00254 -0.01581
22 3PX -0.00032 0.00003 0.00000 0.00032 0.00306
23 3PY 0.00003 -0.00032 0.00000 0.00032 0.00306
24 3PZ 0.00032 0.00032 0.00000 0.00003 0.00280
25 4 H 1S -0.00606 0.00606 0.00000 -0.00606 -0.01631
26 2S -0.00254 0.00254 0.00000 -0.00254 -0.01581
27 3PX 0.00032 0.00003 0.00000 0.00032 0.00280
28 3PY 0.00003 0.00032 0.00000 -0.00032 0.00306
29 3PZ -0.00032 0.00032 0.00000 0.00003 0.00306
30 5 H 1S 0.00606 -0.00606 0.00000 -0.00606 -0.01631
31 2S 0.00254 -0.00254 0.00000 -0.00254 -0.01581
32 3PX 0.00032 0.00003 0.00000 -0.00032 0.00306
33 3PY 0.00003 0.00032 0.00000 0.00032 0.00280
34 3PZ 0.00032 -0.00032 0.00000 0.00003 0.00306
16 17 18 19 20
16 2S 0.02728
17 3PX -0.00254 0.00051
18 3PY -0.00254 0.00034 0.00051
19 3PZ -0.00254 0.00034 0.00034 0.00051
20 3 H 1S -0.01581 -0.00306 -0.00306 0.00280 0.18513
21 2S -0.00801 -0.00054 -0.00054 0.00191 0.06850
22 3PX 0.00054 -0.00023 -0.00040 -0.00009 0.00783
23 3PY 0.00054 -0.00040 -0.00023 -0.00009 0.00783
24 3PZ 0.00191 0.00009 0.00009 -0.00005 -0.00783
25 4 H 1S -0.01581 0.00280 -0.00306 -0.00306 -0.01631
26 2S -0.00801 0.00191 -0.00054 -0.00054 -0.01581
27 3PX 0.00191 -0.00005 0.00009 0.00009 -0.00306
28 3PY 0.00054 -0.00009 -0.00023 -0.00040 -0.00280
29 3PZ 0.00054 -0.00009 -0.00040 -0.00023 0.00306
30 5 H 1S -0.01581 -0.00306 0.00280 -0.00306 -0.01631
31 2S -0.00801 -0.00054 0.00191 -0.00054 -0.01581
32 3PX 0.00054 -0.00023 -0.00009 -0.00040 -0.00280
33 3PY 0.00191 0.00009 -0.00005 0.00009 -0.00306
34 3PZ 0.00054 -0.00040 -0.00009 -0.00023 0.00306
21 22 23 24 25
21 2S 0.02728
22 3PX 0.00254 0.00051
23 3PY 0.00254 0.00034 0.00051
24 3PZ -0.00254 -0.00034 -0.00034 0.00051
25 4 H 1S -0.01581 0.00306 -0.00280 -0.00306 0.18513
26 2S -0.00801 0.00054 -0.00191 -0.00054 0.06850
27 3PX -0.00054 -0.00023 -0.00009 0.00040 -0.00783
28 3PY -0.00191 0.00009 -0.00005 -0.00009 0.00783
29 3PZ 0.00054 0.00040 0.00009 -0.00023 0.00783
30 5 H 1S -0.01581 -0.00280 0.00306 -0.00306 -0.01631
31 2S -0.00801 -0.00191 0.00054 -0.00054 -0.01581
32 3PX -0.00191 -0.00005 0.00009 -0.00009 0.00306
33 3PY -0.00054 -0.00009 -0.00023 0.00040 -0.00306
34 3PZ 0.00054 0.00009 0.00040 -0.00023 -0.00280
26 27 28 29 30
26 2S 0.02728
27 3PX -0.00254 0.00051
28 3PY 0.00254 -0.00034 0.00051
29 3PZ 0.00254 -0.00034 0.00034 0.00051
30 5 H 1S -0.01581 -0.00306 0.00306 -0.00280 0.18513
31 2S -0.00801 -0.00054 0.00054 -0.00191 0.06850
32 3PX 0.00054 -0.00023 0.00040 0.00009 0.00783
33 3PY -0.00054 0.00040 -0.00023 -0.00009 -0.00783
34 3PZ -0.00191 -0.00009 0.00009 -0.00005 0.00783
31 32 33 34
31 2S 0.02728
32 3PX 0.00254 0.00051
33 3PY -0.00254 -0.00034 0.00051
34 3PZ 0.00254 0.00034 -0.00034 0.00051
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02992
2 2S -0.04990 0.13270
3 3S -0.05303 0.08669 0.05704
4 4PX 0.00000 0.00000 0.00000 0.17898
5 4PY 0.00000 0.00000 0.00000 0.00000 0.17898
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08379 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08379
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 0.01143
12 6D-1 0.00000 0.00000 0.00000 0.01143 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 -0.03469 0.06714 0.04405 0.09494 0.09494
16 2S -0.00414 0.01040 0.00680 0.03974 0.03974
17 3PX 0.00309 -0.00548 -0.00360 0.00051 -0.00501
18 3PY 0.00309 -0.00548 -0.00360 -0.00501 0.00051
19 3PZ 0.00309 -0.00548 -0.00360 -0.00501 -0.00501
20 3 H 1S -0.03469 0.06714 0.04405 -0.09494 -0.09494
21 2S -0.00414 0.01040 0.00680 -0.03974 -0.03974
22 3PX -0.00309 0.00548 0.00360 0.00051 -0.00501
23 3PY -0.00309 0.00548 0.00360 -0.00501 0.00051
24 3PZ 0.00309 -0.00548 -0.00360 0.00501 0.00501
25 4 H 1S -0.03469 0.06714 0.04405 0.09494 -0.09494
26 2S -0.00414 0.01040 0.00680 0.03974 -0.03974
27 3PX 0.00309 -0.00548 -0.00360 0.00051 0.00501
28 3PY -0.00309 0.00548 0.00360 0.00501 0.00051
29 3PZ -0.00309 0.00548 0.00360 0.00501 -0.00501
30 5 H 1S -0.03469 0.06714 0.04405 -0.09494 0.09494
31 2S -0.00414 0.01040 0.00680 -0.03974 0.03974
32 3PX -0.00309 0.00548 0.00360 0.00051 0.00501
33 3PY 0.00309 -0.00548 -0.00360 0.00501 0.00051
34 3PZ -0.00309 0.00548 0.00360 -0.00501 0.00501
6 7 8 9 10
6 4PZ 0.17898
7 5PX 0.00000 0.03923
8 5PY 0.00000 0.00000 0.03923
9 5PZ 0.08379 0.00000 0.00000 0.03923
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00535 0.00000 0.00000
12 6D-1 0.00000 0.00535 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.01143 0.00000 0.00000 0.00535 0.00000
15 2 H 1S 0.09494 0.04445 0.04445 0.04445 0.00000
16 2S 0.03974 0.01860 0.01860 0.01860 0.00000
17 3PX -0.00501 0.00024 -0.00235 -0.00235 0.00000
18 3PY -0.00501 -0.00235 0.00024 -0.00235 0.00000
19 3PZ 0.00051 -0.00235 -0.00235 0.00024 0.00000
20 3 H 1S 0.09494 -0.04445 -0.04445 0.04445 0.00000
21 2S 0.03974 -0.01860 -0.01860 0.01860 0.00000
22 3PX 0.00501 0.00024 -0.00235 0.00235 0.00000
23 3PY 0.00501 -0.00235 0.00024 0.00235 0.00000
24 3PZ 0.00051 0.00235 0.00235 0.00024 0.00000
25 4 H 1S -0.09494 0.04445 -0.04445 -0.04445 0.00000
26 2S -0.03974 0.01860 -0.01860 -0.01860 0.00000
27 3PX 0.00501 0.00024 0.00235 0.00235 0.00000
28 3PY -0.00501 0.00235 0.00024 -0.00235 0.00000
29 3PZ 0.00051 0.00235 -0.00235 0.00024 0.00000
30 5 H 1S -0.09494 -0.04445 0.04445 -0.04445 0.00000
31 2S -0.03974 -0.01860 0.01860 -0.01860 0.00000
32 3PX -0.00501 0.00024 0.00235 -0.00235 0.00000
33 3PY 0.00501 0.00235 0.00024 0.00235 0.00000
34 3PZ 0.00051 -0.00235 0.00235 0.00024 0.00000
11 12 13 14 15
11 6D+1 0.00073
12 6D-1 0.00000 0.00073
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00073
15 2 H 1S 0.00606 0.00606 0.00000 0.00606 0.18513
16 2S 0.00254 0.00254 0.00000 0.00254 0.06850
17 3PX -0.00032 0.00003 0.00000 -0.00032 -0.00783
18 3PY 0.00003 -0.00032 0.00000 -0.00032 -0.00783
19 3PZ -0.00032 -0.00032 0.00000 0.00003 -0.00783
20 3 H 1S -0.00606 -0.00606 0.00000 0.00606 -0.01631
21 2S -0.00254 -0.00254 0.00000 0.00254 -0.01581
22 3PX -0.00032 0.00003 0.00000 0.00032 0.00306
23 3PY 0.00003 -0.00032 0.00000 0.00032 0.00306
24 3PZ 0.00032 0.00032 0.00000 0.00003 0.00280
25 4 H 1S -0.00606 0.00606 0.00000 -0.00606 -0.01631
26 2S -0.00254 0.00254 0.00000 -0.00254 -0.01581
27 3PX 0.00032 0.00003 0.00000 0.00032 0.00280
28 3PY 0.00003 0.00032 0.00000 -0.00032 0.00306
29 3PZ -0.00032 0.00032 0.00000 0.00003 0.00306
30 5 H 1S 0.00606 -0.00606 0.00000 -0.00606 -0.01631
31 2S 0.00254 -0.00254 0.00000 -0.00254 -0.01581
32 3PX 0.00032 0.00003 0.00000 -0.00032 0.00306
33 3PY 0.00003 0.00032 0.00000 0.00032 0.00280
34 3PZ 0.00032 -0.00032 0.00000 0.00003 0.00306
16 17 18 19 20
16 2S 0.02728
17 3PX -0.00254 0.00051
18 3PY -0.00254 0.00034 0.00051
19 3PZ -0.00254 0.00034 0.00034 0.00051
20 3 H 1S -0.01581 -0.00306 -0.00306 0.00280 0.18513
21 2S -0.00801 -0.00054 -0.00054 0.00191 0.06850
22 3PX 0.00054 -0.00023 -0.00040 -0.00009 0.00783
23 3PY 0.00054 -0.00040 -0.00023 -0.00009 0.00783
24 3PZ 0.00191 0.00009 0.00009 -0.00005 -0.00783
25 4 H 1S -0.01581 0.00280 -0.00306 -0.00306 -0.01631
26 2S -0.00801 0.00191 -0.00054 -0.00054 -0.01581
27 3PX 0.00191 -0.00005 0.00009 0.00009 -0.00306
28 3PY 0.00054 -0.00009 -0.00023 -0.00040 -0.00280
29 3PZ 0.00054 -0.00009 -0.00040 -0.00023 0.00306
30 5 H 1S -0.01581 -0.00306 0.00280 -0.00306 -0.01631
31 2S -0.00801 -0.00054 0.00191 -0.00054 -0.01581
32 3PX 0.00054 -0.00023 -0.00009 -0.00040 -0.00280
33 3PY 0.00191 0.00009 -0.00005 0.00009 -0.00306
34 3PZ 0.00054 -0.00040 -0.00009 -0.00023 0.00306
21 22 23 24 25
21 2S 0.02728
22 3PX 0.00254 0.00051
23 3PY 0.00254 0.00034 0.00051
24 3PZ -0.00254 -0.00034 -0.00034 0.00051
25 4 H 1S -0.01581 0.00306 -0.00280 -0.00306 0.18513
26 2S -0.00801 0.00054 -0.00191 -0.00054 0.06850
27 3PX -0.00054 -0.00023 -0.00009 0.00040 -0.00783
28 3PY -0.00191 0.00009 -0.00005 -0.00009 0.00783
29 3PZ 0.00054 0.00040 0.00009 -0.00023 0.00783
30 5 H 1S -0.01581 -0.00280 0.00306 -0.00306 -0.01631
31 2S -0.00801 -0.00191 0.00054 -0.00054 -0.01581
32 3PX -0.00191 -0.00005 0.00009 -0.00009 0.00306
33 3PY -0.00054 -0.00009 -0.00023 0.00040 -0.00306
34 3PZ 0.00054 0.00009 0.00040 -0.00023 -0.00280
26 27 28 29 30
26 2S 0.02728
27 3PX -0.00254 0.00051
28 3PY 0.00254 -0.00034 0.00051
29 3PZ 0.00254 -0.00034 0.00034 0.00051
30 5 H 1S -0.01581 -0.00306 0.00306 -0.00280 0.18513
31 2S -0.00801 -0.00054 0.00054 -0.00191 0.06850
32 3PX 0.00054 -0.00023 0.00040 0.00009 0.00783
33 3PY -0.00054 0.00040 -0.00023 -0.00009 -0.00783
34 3PZ -0.00191 -0.00009 0.00009 -0.00005 0.00783
31 32 33 34
31 2S 0.02728
32 3PX 0.00254 0.00051
33 3PY -0.00254 -0.00034 0.00051
34 3PZ 0.00254 0.00034 -0.00034 0.00051
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05985
2 2S -0.02057 0.26540
3 3S -0.01905 0.13877 0.11409
4 4PX 0.00000 0.00000 0.00000 0.35796
5 4PY 0.00000 0.00000 0.00000 0.00000 0.35796
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08895 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08895
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 -0.00362 0.04532 0.04038 0.04310 0.04310
16 2S -0.00074 0.00983 0.01000 0.00960 0.00960
17 3PX -0.00035 0.00255 0.00102 0.00001 0.00212
18 3PY -0.00035 0.00255 0.00102 0.00212 0.00001
19 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212
20 3 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310
21 2S -0.00074 0.00983 0.01000 0.00960 0.00960
22 3PX -0.00035 0.00255 0.00102 0.00001 0.00212
23 3PY -0.00035 0.00255 0.00102 0.00212 0.00001
24 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212
25 4 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310
26 2S -0.00074 0.00983 0.01000 0.00960 0.00960
27 3PX -0.00035 0.00255 0.00102 0.00001 0.00212
28 3PY -0.00035 0.00255 0.00102 0.00212 0.00001
29 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212
30 5 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310
31 2S -0.00074 0.00983 0.01000 0.00960 0.00960
32 3PX -0.00035 0.00255 0.00102 0.00001 0.00212
33 3PY -0.00035 0.00255 0.00102 0.00212 0.00001
34 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212
6 7 8 9 10
6 4PZ 0.35796
7 5PX 0.00000 0.07846
8 5PY 0.00000 0.00000 0.07846
9 5PZ 0.08895 0.00000 0.00000 0.07846
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 0.04310 0.02894 0.02894 0.02894 0.00000
16 2S 0.00960 0.01144 0.01144 0.01144 0.00000
17 3PX 0.00212 0.00009 0.00049 0.00049 0.00000
18 3PY 0.00212 0.00049 0.00009 0.00049 0.00000
19 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000
20 3 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000
21 2S 0.00960 0.01144 0.01144 0.01144 0.00000
22 3PX 0.00212 0.00009 0.00049 0.00049 0.00000
23 3PY 0.00212 0.00049 0.00009 0.00049 0.00000
24 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000
25 4 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000
26 2S 0.00960 0.01144 0.01144 0.01144 0.00000
27 3PX 0.00212 0.00009 0.00049 0.00049 0.00000
28 3PY 0.00212 0.00049 0.00009 0.00049 0.00000
29 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000
30 5 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000
31 2S 0.00960 0.01144 0.01144 0.01144 0.00000
32 3PX 0.00212 0.00009 0.00049 0.00049 0.00000
33 3PY 0.00212 0.00049 0.00009 0.00049 0.00000
34 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000
11 12 13 14 15
11 6D+1 0.00146
12 6D-1 0.00000 0.00146
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00146
15 2 H 1S 0.00283 0.00283 0.00000 0.00283 0.37027
16 2S 0.00023 0.00023 0.00000 0.00023 0.09383
17 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000
18 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000
19 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000
20 3 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187
21 2S 0.00023 0.00023 0.00000 0.00023 -0.00714
22 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033
23 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033
24 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000
25 4 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187
26 2S 0.00023 0.00023 0.00000 0.00023 -0.00714
27 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000
28 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033
29 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033
30 5 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187
31 2S 0.00023 0.00023 0.00000 0.00023 -0.00714
32 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033
33 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000
34 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033
16 17 18 19 20
16 2S 0.05457
17 3PX 0.00000 0.00102
18 3PY 0.00000 0.00000 0.00102
19 3PZ 0.00000 0.00000 0.00000 0.00102
20 3 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027
21 2S -0.00801 0.00011 0.00011 0.00000 0.09383
22 3PX 0.00011 0.00002 0.00005 0.00000 0.00000
23 3PY 0.00011 0.00005 0.00002 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 4 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187
26 2S -0.00801 0.00000 0.00011 0.00011 -0.00714
27 3PX 0.00000 0.00000 0.00000 0.00000 0.00033
28 3PY 0.00011 0.00000 0.00002 0.00005 0.00000
29 3PZ 0.00011 0.00000 0.00005 0.00002 0.00033
30 5 H 1S -0.00714 0.00033 0.00000 0.00033 -0.00187
31 2S -0.00801 0.00011 0.00000 0.00011 -0.00714
32 3PX 0.00011 0.00002 0.00000 0.00005 0.00000
33 3PY 0.00000 0.00000 0.00000 0.00000 0.00033
34 3PZ 0.00011 0.00005 0.00000 0.00002 0.00033
21 22 23 24 25
21 2S 0.05457
22 3PX 0.00000 0.00102
23 3PY 0.00000 0.00000 0.00102
24 3PZ 0.00000 0.00000 0.00000 0.00102
25 4 H 1S -0.00714 0.00033 0.00000 0.00033 0.37027
26 2S -0.00801 0.00011 0.00000 0.00011 0.09383
27 3PX 0.00011 0.00002 0.00000 0.00005 0.00000
28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 3PZ 0.00011 0.00005 0.00000 0.00002 0.00000
30 5 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187
31 2S -0.00801 0.00000 0.00011 0.00011 -0.00714
32 3PX 0.00000 0.00000 0.00000 0.00000 0.00033
33 3PY 0.00011 0.00000 0.00002 0.00005 0.00033
34 3PZ 0.00011 0.00000 0.00005 0.00002 0.00000
26 27 28 29 30
26 2S 0.05457
27 3PX 0.00000 0.00102
28 3PY 0.00000 0.00000 0.00102
29 3PZ 0.00000 0.00000 0.00000 0.00102
30 5 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027
31 2S -0.00801 0.00011 0.00011 0.00000 0.09383
32 3PX 0.00011 0.00002 0.00005 0.00000 0.00000
33 3PY 0.00011 0.00005 0.00002 0.00000 0.00000
34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 2S 0.05457
32 3PX 0.00000 0.00102
33 3PY 0.00000 0.00000 0.00102
34 3PZ 0.00000 0.00000 0.00000 0.00102
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99856 0.99928 0.99928 0.00000
2 2S 0.63477 0.31738 0.31738 0.00000
3 3S 0.44752 0.22376 0.22376 0.00000
4 4PX 0.67469 0.33734 0.33734 0.00000
5 4PY 0.67469 0.33734 0.33734 0.00000
6 4PZ 0.67469 0.33734 0.33734 0.00000
7 5PX 0.33317 0.16659 0.16659 0.00000
8 5PY 0.33317 0.16659 0.16659 0.00000
9 5PZ 0.33317 0.16659 0.16659 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.01349 0.00674 0.00674 0.00000
12 6D-1 0.01349 0.00674 0.00674 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.01349 0.00674 0.00674 0.00000
15 2 H 1S 0.74572 0.37286 0.37286 0.00000
16 2S 0.18651 0.09326 0.09326 0.00000
17 3PX 0.01052 0.00526 0.00526 0.00000
18 3PY 0.01052 0.00526 0.00526 0.00000
19 3PZ 0.01052 0.00526 0.00526 0.00000
20 3 H 1S 0.74572 0.37286 0.37286 0.00000
21 2S 0.18651 0.09326 0.09326 0.00000
22 3PX 0.01052 0.00526 0.00526 0.00000
23 3PY 0.01052 0.00526 0.00526 0.00000
24 3PZ 0.01052 0.00526 0.00526 0.00000
25 4 H 1S 0.74572 0.37286 0.37286 0.00000
26 2S 0.18651 0.09326 0.09326 0.00000
27 3PX 0.01052 0.00526 0.00526 0.00000
28 3PY 0.01052 0.00526 0.00526 0.00000
29 3PZ 0.01052 0.00526 0.00526 0.00000
30 5 H 1S 0.74572 0.37286 0.37286 0.00000
31 2S 0.18651 0.09326 0.09326 0.00000
32 3PX 0.01052 0.00526 0.00526 0.00000
33 3PY 0.01052 0.00526 0.00526 0.00000
34 3PZ 0.01052 0.00526 0.00526 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.484938 0.414982 0.414982 0.414982 0.414982
2 H 0.414982 0.615549 -0.022249 -0.022249 -0.022249
3 H 0.414982 -0.022249 0.615549 -0.022249 -0.022249
4 H 0.414982 -0.022249 -0.022249 0.615549 -0.022249
5 H 0.414982 -0.022249 -0.022249 -0.022249 0.615549
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.144867 0.000000
2 H 0.036217 0.000000
3 H 0.036217 0.000000
4 H 0.036217 0.000000
5 H 0.036217 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 35.6813
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= -8.3627 YY= -8.3627 ZZ= -8.3627
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
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= 0.6372
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.1866 YYYY= -16.1866 ZZZZ= -16.1866 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.8937 XXZZ= -4.8937 YYZZ= -4.8937
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.341257317792D+01 E-N=-1.197462982158D+02 KE= 4.009294573940D+01
Symmetry A KE= 3.449025812066D+01
Symmetry B1 KE= 1.867562539580D+00
Symmetry B2 KE= 1.867562539580D+00
Symmetry B3 KE= 1.867562539580D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.217067 16.026483
2 (A1)--O -0.941242 1.218646
3 (T2)--O -0.542099 0.933781
4 (T2)--O -0.542099 0.933781
5 (T2)--O -0.542099 0.933781
6 (A1)--V 0.192792 0.611752
7 (T2)--V 0.273734 0.576193
8 (T2)--V 0.273734 0.576193
9 (T2)--V 0.273734 0.576193
10 (T2)--V 0.589571 1.110421
11 (T2)--V 0.589571 1.110421
12 (T2)--V 0.589571 1.110421
13 (T2)--V 0.888237 2.100534
14 (T2)--V 0.888237 2.100534
15 (T2)--V 0.888237 2.100534
16 (A1)--V 0.931429 2.200191
17 (E)--V 1.131269 1.626572
18 (E)--V 1.131269 1.626572
19 (A1)--V 1.256129 1.859007
20 (T1)--V 1.684370 2.035293
21 (T1)--V 1.684370 2.035293
22 (T1)--V 1.684370 2.035293
23 (T2)--V 1.891658 2.431391
24 (T2)--V 1.891658 2.431391
25 (T2)--V 1.891658 2.431391
26 (T2)--V 2.209419 2.667012
27 (T2)--V 2.209419 2.667012
28 (T2)--V 2.209419 2.667012
29 (E)--V 2.540292 2.987940
30 (E)--V 2.540292 2.987940
31 (A1)--V 2.743280 4.041853
32 (T2)--V 2.790175 4.415966
33 (T2)--V 2.790175 4.415966
34 (T2)--V 2.790175 4.415966
Total kinetic energy from orbitals= 4.009294573940D+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
5 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:49:27 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\C1H4\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1
.09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063,
1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Re
vD.01\State=1-A1\HF=-40.1987089\MP2=-40.3600213\MP3=-40.3803083\PUHF=-
40.1987089\PMP2-0=-40.3600213\MP4SDQ=-40.3831234\CCSD=-40.3835486\CCSD
(T)=-40.3872655\RMSD=4.481e-09\PG=TD [O(C1),4C3(H1)]\\@
HO! SUCH BUGS AND GOBLINS IN MY LIFE!
-- HAMLET, ACT 5, SCENE 2
Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:49:28 2019.
Reference in New Issue Copy Permalink