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srDFT_G2/G09/Small_core/Molecules/avdz/CS.out

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aug
2019-04-05 20:48:30 +02:00
Entering Gaussian System, Link 0=g09
Input=CS.inp
Output=CS.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7171.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7172.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 15:26:20 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
S 1 CS
Variables:
CS 1.54093
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 12 32
AtmWgt= 12.0000000 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 6.0000000 16.0000000
Leave Link 101 at Fri Apr 5 15:26:20 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 16 0 0.000000 0.000000 1.540932
---------------------------------------------------------------------
Stoichiometry CS
Framework group C*V[C*(CS)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.120678
2 16 0 0.000000 0.000000 0.420254
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529
Leave Link 202 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459
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 -2.117774379459
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 -2.117774379459
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.117774379459
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459
0.1510000000D+00 0.1000000000D+01
Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.794165392297
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.794165392297
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.794165392297
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.794165392297
0.1570000000D+00 0.1000000000D+01
Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.794165392297
0.5070000000D-01 0.1000000000D+01
Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.794165392297
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.794165392297
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.794165392297
0.1407000000D+00 0.1000000000D+01
Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.794165392297
0.3990000000D-01 0.1000000000D+01
Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.794165392297
0.4790000000D+00 0.1000000000D+01
Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.794165392297
0.1520000000D+00 0.1000000000D+01
There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 24 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
50 basis functions, 124 primitive gaussians, 54 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 32.9677148309 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 Fri Apr 5 15:26:20 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.
NBasis= 50 RedAO= T EigKep= 1.01D-03 NBF= 24 4 11 11
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
Leave Link 302 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -434.938478876014
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI)
(PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Fri Apr 5 15:26:21 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1703086.
IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585
LenX= 33088585 LenY= 33085228
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -435.220798987527
DIIS: error= 4.02D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -435.220798987527 IErMin= 1 ErrMin= 4.02D-02
ErrMax= 4.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
IDIUse=3 WtCom= 5.98D-01 WtEn= 4.02D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.418 Goal= None Shift= 0.000
GapD= 0.418 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.04D-02 MaxDP=1.04D-01 OVMax= 2.32D-01
Cycle 2 Pass 1 IDiag 1:
E= -435.257737772909 Delta-E= -0.036938785382 Rises=F Damp=F
DIIS: error= 3.52D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -435.257737772909 IErMin= 2 ErrMin= 3.52D-02
ErrMax= 3.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-02 BMatP= 1.23D-01
IDIUse=3 WtCom= 6.48D-01 WtEn= 3.52D-01
Coeff-Com: 0.402D+00 0.598D+00
Coeff-En: 0.381D+00 0.619D+00
Coeff: 0.394D+00 0.606D+00
Gap= 0.510 Goal= None Shift= 0.000
RMSDP=5.44D-03 MaxDP=6.45D-02 DE=-3.69D-02 OVMax= 1.08D-01
Cycle 3 Pass 1 IDiag 1:
E= -435.331109180288 Delta-E= -0.073371407378 Rises=F Damp=F
DIIS: error= 6.34D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -435.331109180288 IErMin= 3 ErrMin= 6.34D-03
ErrMax= 6.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 6.35D-02
IDIUse=3 WtCom= 9.37D-01 WtEn= 6.34D-02
Coeff-Com: -0.568D-01 0.552D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.532D-01 0.517D-01 0.100D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=9.12D-04 MaxDP=1.12D-02 DE=-7.34D-02 OVMax= 2.71D-02
Cycle 4 Pass 1 IDiag 1:
E= -435.333604293583 Delta-E= -0.002495113295 Rises=F Damp=F
DIIS: error= 1.60D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -435.333604293583 IErMin= 4 ErrMin= 1.60D-03
ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.28D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02
Coeff-Com: 0.154D-01-0.767D-01-0.371D+00 0.143D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.151D-01-0.754D-01-0.365D+00 0.143D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=5.90D-04 MaxDP=7.93D-03 DE=-2.50D-03 OVMax= 1.06D-02
Cycle 5 Pass 1 IDiag 1:
E= -435.333900689887 Delta-E= -0.000296396304 Rises=F Damp=F
DIIS: error= 5.24D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -435.333900689887 IErMin= 5 ErrMin= 5.24D-04
ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 1.30D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03
Coeff-Com: -0.261D-02 0.127D-01 0.693D-01-0.444D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.259D-02 0.126D-01 0.689D-01-0.442D+00 0.136D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=1.96D-04 MaxDP=2.30D-03 DE=-2.96D-04 OVMax= 2.90D-03
Cycle 6 Pass 1 IDiag 1:
E= -435.333919681393 Delta-E= -0.000018991506 Rises=F Damp=F
DIIS: error= 1.06D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -435.333919681393 IErMin= 6 ErrMin= 1.06D-04
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 6.07D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
Coeff-Com: -0.735D-03 0.547D-02 0.253D-01-0.798D-01-0.149D+00 0.120D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.735D-03 0.547D-02 0.253D-01-0.797D-01-0.149D+00 0.120D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=5.04D-05 MaxDP=5.36D-04 DE=-1.90D-05 OVMax= 6.57D-04
Cycle 7 Pass 1 IDiag 1:
E= -435.333920839531 Delta-E= -0.000001158138 Rises=F Damp=F
DIIS: error= 3.58D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -435.333920839531 IErMin= 7 ErrMin= 3.58D-05
ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 3.14D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00
Coeff-Com: 0.119D+01
Coeff: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00
Coeff: 0.119D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=9.20D-06 MaxDP=1.24D-04 DE=-1.16D-06 OVMax= 1.70D-04
Cycle 8 Pass 1 IDiag 1:
E= -435.333920892757 Delta-E= -0.000000053226 Rises=F Damp=F
DIIS: error= 6.27D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -435.333920892757 IErMin= 8 ErrMin= 6.27D-06
ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 1.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02
Coeff-Com: -0.238D+00 0.123D+01
Coeff: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02
Coeff: -0.238D+00 0.123D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=1.29D-06 MaxDP=1.44D-05 DE=-5.32D-08 OVMax= 2.91D-05
Cycle 9 Pass 1 IDiag 1:
E= -435.333920894027 Delta-E= -0.000000001270 Rises=F Damp=F
DIIS: error= 2.41D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -435.333920894027 IErMin= 9 ErrMin= 2.41D-07
ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 5.54D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02
Coeff-Com: 0.206D-01-0.184D+00 0.116D+01
Coeff: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02
Coeff: 0.206D-01-0.184D+00 0.116D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=1.11D-07 MaxDP=1.53D-06 DE=-1.27D-09 OVMax= 2.15D-06
Cycle 10 Pass 1 IDiag 1:
E= -435.333920894035 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 5.57D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -435.333920894035 IErMin=10 ErrMin= 5.57D-08
ErrMax= 5.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 3.67D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03
Coeff-Com: 0.136D-02 0.689D-02-0.197D+00 0.119D+01
Coeff: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03
Coeff: 0.136D-02 0.689D-02-0.197D+00 0.119D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=2.21D-08 MaxDP=4.70D-07 DE=-7.50D-12 OVMax= 3.33D-07
Cycle 11 Pass 1 IDiag 1:
E= -435.333920894035 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 8.85D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -435.333920894035 IErMin=11 ErrMin= 8.85D-09
ErrMax= 8.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 8.76D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04
Coeff-Com: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01
Coeff: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04
Coeff: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=3.86D-09 MaxDP=7.70D-08 DE=-1.14D-13 OVMax= 4.45D-08
SCF Done: E(ROHF) = -435.333920894 A.U. after 11 cycles
NFock= 11 Conv=0.39D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.352466853670D+02 PE=-1.100519924754D+03 EE= 1.969716036619D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 15:26:21 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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 7.09D-06
Largest core mixing into a valence orbital is 5.58D-06
Largest valence mixing into a core orbital is 7.09D-06
Largest core mixing into a valence orbital is 5.58D-06
Range of M.O.s used for correlation: 2 50
NBasis= 50 NAE= 11 NBE= 11 NFC= 1 NFV= 0
NROrb= 49 NOA= 10 NOB= 10 NVA= 39 NVB= 39
**** Warning!!: The largest alpha MO coefficient is 0.14128085D+02
**** Warning!!: The largest beta MO coefficient is 0.14128085D+02
Singles contribution to E2= -0.1145678162D-15
Leave Link 801 at Fri Apr 5 15:26:22 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 10 LenV= 33323113
LASXX= 129815 LTotXX= 129815 LenRXX= 129815
LTotAB= 146754 MaxLAS= 727650 LenRXY= 727650
NonZer= 767340 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2430329
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 10.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 10 LenV= 33323113
LASXX= 129815 LTotXX= 129815 LenRXX= 727650
LTotAB= 92105 MaxLAS= 727650 LenRXY= 92105
NonZer= 767340 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2392619
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 10.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1780667121D-01 E2= -0.3460791848D-01
alpha-beta T2 = 0.9670701407D-01 E2= -0.1947792655D+00
beta-beta T2 = 0.1780667121D-01 E2= -0.3460791848D-01
ANorm= 0.1064105425D+01
E2 = -0.2639951024D+00 EUMP2 = -0.43559791599647D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.43533392089D+03 E(PMP2)= -0.43559791600D+03
Leave Link 804 at Fri Apr 5 15:26:23 2019, MaxMem= 33554432 cpu: 1.2
(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=1639108.
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= 1275 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= 290
NAB= 100 NAA= 45 NBB= 45.
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
MP4(R+Q)= 0.18449262D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.2754545D-02 conv= 1.00D-05.
RLE energy= -0.2556014190
E3= -0.97799388D-02 EROMP3= -0.43560769594D+03
E4(SDQ)= -0.74687909D-02 ROMP4(SDQ)= -0.43561516473D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.25532578 E(Corr)= -435.58924667
NORM(A)= 0.10594401D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 4.4497777D-01 conv= 1.00D-05.
RLE energy= -0.2578921870
DE(Corr)= -0.26454345 E(CORR)= -435.59846435 Delta=-9.22D-03
NORM(A)= 0.10603715D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 3.4581645D-01 conv= 1.00D-05.
RLE energy= -0.2682921407
DE(Corr)= -0.26766982 E(CORR)= -435.60159071 Delta=-3.13D-03
NORM(A)= 0.10671807D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 2.1177232D-01 conv= 1.00D-05.
RLE energy= -0.2806051326
DE(Corr)= -0.27201501 E(CORR)= -435.60593590 Delta=-4.35D-03
NORM(A)= 0.10818483D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 3.4979245D-02 conv= 1.00D-05.
RLE energy= -0.2796700826
DE(Corr)= -0.28034246 E(CORR)= -435.61426335 Delta=-8.33D-03
NORM(A)= 0.10810808D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 7.0120861D-03 conv= 1.00D-05.
RLE energy= -0.2796301690
DE(Corr)= -0.27958762 E(CORR)= -435.61350851 Delta= 7.55D-04
NORM(A)= 0.10813324D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 1.8296200D-03 conv= 1.00D-05.
RLE energy= -0.2796133473
DE(Corr)= -0.27961361 E(CORR)= -435.61353450 Delta=-2.60D-05
NORM(A)= 0.10813692D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 7.5042145D-04 conv= 1.00D-05.
RLE energy= -0.2796183982
DE(Corr)= -0.27962315 E(CORR)= -435.61354404 Delta=-9.54D-06
NORM(A)= 0.10813685D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 1.9716592D-04 conv= 1.00D-05.
RLE energy= -0.2796168917
DE(Corr)= -0.27961538 E(CORR)= -435.61353628 Delta= 7.76D-06
NORM(A)= 0.10813701D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 7.2951791D-05 conv= 1.00D-05.
RLE energy= -0.2796166619
DE(Corr)= -0.27961679 E(CORR)= -435.61353768 Delta=-1.41D-06
NORM(A)= 0.10813698D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 2.4293874D-05 conv= 1.00D-05.
RLE energy= -0.2796167452
DE(Corr)= -0.27961657 E(CORR)= -435.61353746 Delta= 2.22D-07
NORM(A)= 0.10813704D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 8.2428599D-06 conv= 1.00D-05.
RLE energy= -0.2796168501
DE(Corr)= -0.27961682 E(CORR)= -435.61353771 Delta=-2.51D-07
NORM(A)= 0.10813706D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 3.7127601D-06 conv= 1.00D-05.
RLE energy= -0.2796168457
DE(Corr)= -0.27961682 E(CORR)= -435.61353771 Delta= 3.49D-09
NORM(A)= 0.10813707D+01
CI/CC converged in 13 iterations to DelEn= 3.49D-09 Conv= 1.00D-07 ErrA1= 3.71D-06 Conv= 1.00D-05
Largest amplitude= 7.81D-02
Time for triples= 40.71 seconds.
T4(CCSD)= -0.18038538D-01
T5(CCSD)= 0.17537530D-02
CCSD(T)= -0.43562982250D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 48.7
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -92.00593 -11.36731 -9.01326 -6.69421 -6.69199
Alpha occ. eigenvalues -- -6.69199 -1.10568 -0.69480 -0.47257 -0.46364
Alpha occ. eigenvalues -- -0.46364
Alpha virt. eigenvalues -- 0.04739 0.04739 0.06535 0.11113 0.11113
Alpha virt. eigenvalues -- 0.11437 0.12792 0.16630 0.16630 0.24726
Alpha virt. eigenvalues -- 0.31948 0.33261 0.33261 0.46586 0.46586
Alpha virt. eigenvalues -- 0.50170 0.53759 0.53759 0.64794 0.64794
Alpha virt. eigenvalues -- 0.65544 0.78974 0.78974 0.83136 0.89191
Alpha virt. eigenvalues -- 0.95666 0.95666 1.10445 1.10445 1.10813
Alpha virt. eigenvalues -- 1.10813 1.13456 1.43430 1.67557 1.67557
Alpha virt. eigenvalues -- 1.85897 1.85897 1.88153 2.29799
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -92.00593 -11.36731 -9.01326 -6.69421 -6.69199
1 1 C 1S -0.00001 0.99782 -0.00066 0.00074 0.00000
2 2S -0.00016 0.01734 -0.00226 -0.00072 0.00000
3 3S 0.00143 -0.02032 0.02275 -0.00125 0.00000
4 4S 0.00011 -0.00872 -0.00206 -0.00090 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
7 5PZ -0.00003 0.00288 -0.00015 -0.00110 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00021
10 6PZ 0.00077 -0.01153 0.01149 -0.00019 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008
13 7PZ 0.00000 -0.00240 -0.00105 -0.00017 0.00000
14 8D 0 -0.00004 0.00113 -0.00029 -0.00067 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00014
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00014 -0.00342 0.00164 0.00045 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 1.00127 -0.00009 -0.27481 -0.00049 0.00000
25 2S -0.00435 -0.00044 1.03709 0.00168 0.00000
26 3S 0.00107 -0.00170 0.04019 -0.00115 0.00000
27 4S -0.00196 0.01579 -0.03623 0.00041 0.00000
28 5S -0.00002 0.01012 0.00455 0.00139 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY 0.00000 0.00000 0.00000 0.00000 0.99643
31 6PZ -0.00003 -0.00002 -0.00110 0.99618 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 0.01084
34 7PZ -0.00002 0.00023 -0.00125 0.01131 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.00095
37 8PZ 0.00092 -0.01058 0.01442 -0.00171 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00028
40 9PZ -0.00003 -0.00175 -0.00131 -0.00024 0.00000
41 10D 0 0.00001 -0.00073 0.00063 -0.00030 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00002
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00031 0.00264 -0.00518 0.00062 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00014
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -6.69199 -1.10568 -0.69480 -0.47257 -0.46364
1 1 C 1S 0.00000 -0.12791 0.14176 0.08941 0.00000
2 2S 0.00000 0.26930 -0.32225 -0.21001 0.00000
3 3S 0.00000 0.23236 -0.45139 -0.36128 0.00000
4 4S 0.00000 0.05982 -0.06299 -0.04621 0.00000
5 5PX 0.00005 0.00000 0.00000 0.00000 0.27690
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.18324 0.00197 0.48549 0.00000
8 6PX 0.00021 0.00000 0.00000 0.00000 0.17580
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.07400 -0.06126 0.26264 0.00000
11 7PX -0.00008 0.00000 0.00000 0.00000 0.01073
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.01036 -0.00428 0.01107 0.00000
14 8D 0 0.00000 0.03188 -0.00557 0.03358 0.00000
15 8D+1 0.00014 0.00000 0.00000 0.00000 0.04411
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.01081 -0.02374 0.01672 0.00000
20 9D+1 0.00004 0.00000 0.00000 0.00000 0.02489
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.06167 0.04773 -0.00090 0.00000
25 2S 0.00000 -0.22591 -0.18399 0.01256 0.00000
26 3S 0.00000 0.39089 0.30845 0.00459 0.00000
27 4S 0.00000 0.26231 0.54326 -0.14486 0.00000
28 5S 0.00000 -0.07305 0.08328 -0.04857 0.00000
29 6PX 0.99643 0.00000 0.00000 0.00000 -0.21574
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.07773 -0.14494 0.15444 0.00000
32 7PX 0.01084 0.00000 0.00000 0.00000 0.49634
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 -0.14206 0.32159 -0.34949 0.00000
35 8PX -0.00095 0.00000 0.00000 0.00000 0.37731
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00677 0.08460 -0.19185 0.00000
38 9PX 0.00028 0.00000 0.00000 0.00000 0.01370
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.02319 -0.01484 0.00267 0.00000
41 10D 0 0.00000 0.04315 -0.03894 0.03235 0.00000
42 10D+1 0.00002 0.00000 0.00000 0.00000 -0.05425
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 -0.01369 0.02216 -0.00132 0.00000
47 11D+1 0.00014 0.00000 0.00000 0.00000 -0.00579
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O V V V V
Eigenvalues -- -0.46364 0.04739 0.04739 0.06535 0.11113
1 1 C 1S 0.00000 0.00000 0.00000 -0.01875 0.00000
2 2S 0.00000 0.00000 0.00000 -0.00495 0.00000
3 3S 0.00000 0.00000 0.00000 0.83264 0.00000
4 4S 0.00000 0.00000 0.00000 6.33510 0.00000
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36 8PY 0.37731 -0.37184 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.11113 0.11437 0.12792 0.16630 0.16630
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12 7PY 0.40423 0.00000 0.00000 1.98027 0.00000
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30 6PY 0.05828 0.00000 0.00000 -0.07695 0.00000
31 6PZ 0.00000 0.03495 0.00372 0.00000 0.00000
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33 7PY -0.11486 0.00000 0.00000 0.16914 0.00000
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39 9PY 0.87409 0.00000 0.00000 -1.85848 0.00000
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V V V V V
Eigenvalues -- 0.24726 0.31948 0.33261 0.33261 0.46586
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28 5S 14.12809 -2.86771 0.00000 0.00000 0.00000
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30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00863 -0.08187 0.00000 0.00000 0.00000
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36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ -2.36581 1.54721 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.46586 0.50170 0.53759 0.53759 0.64794
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6 5PY 0.11837 0.00000 0.00000 0.00000 -0.43648
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10 6PZ 0.00000 -1.48888 0.00000 0.00000 0.00000
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12 7PY -0.06543 0.00000 0.00000 0.00000 -0.97928
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28 5S 0.00000 1.04844 0.00000 0.00000 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY 0.03722 0.00000 0.00000 0.00000 -0.05187
31 6PZ 0.00000 -0.08504 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY -0.12461 0.00000 0.00000 0.00000 0.11764
34 7PZ 0.00000 0.20954 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.12324 0.00000 0.00000 0.00000 2.08135
37 8PZ 0.00000 -1.69480 0.00000 0.00000 0.00000
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39 9PY -0.26692 0.00000 0.00000 0.00000 0.70876
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V V V V V
Eigenvalues -- 0.64794 0.65544 0.78974 0.78974 0.83136
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6 5PY 0.00000 0.00000 0.45229 0.00000 0.00000
7 5PZ 0.00000 -0.05822 0.00000 0.00000 0.82765
8 6PX -1.53532 0.00000 0.00000 -0.50459 0.00000
9 6PY 0.00000 0.00000 -0.50459 0.00000 0.00000
10 6PZ 0.00000 -6.83040 0.00000 0.00000 -3.13233
11 7PX -0.97928 0.00000 0.00000 -0.00721 0.00000
12 7PY 0.00000 0.00000 -0.00721 0.00000 0.00000
13 7PZ 0.00000 -2.23926 0.00000 0.00000 -0.58435
14 8D 0 0.00000 -0.02932 0.00000 0.00000 -0.14891
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 2S 0.00000 -0.31795 0.00000 0.00000 -0.08975
26 3S 0.00000 -0.31112 0.00000 0.00000 -0.57195
27 4S 0.00000 7.81666 0.00000 0.00000 3.56493
28 5S 0.00000 11.45197 0.00000 0.00000 2.10511
29 6PX -0.05187 0.00000 0.00000 -0.27198 0.00000
30 6PY 0.00000 0.00000 -0.27198 0.00000 0.00000
31 6PZ 0.00000 0.07208 0.00000 0.00000 -0.08813
32 7PX 0.11764 0.00000 0.00000 1.14848 0.00000
33 7PY 0.00000 0.00000 1.14848 0.00000 0.00000
34 7PZ 0.00000 -0.18347 0.00000 0.00000 0.18139
35 8PX 2.08135 0.00000 0.00000 -1.03730 0.00000
36 8PY 0.00000 0.00000 -1.03730 0.00000 0.00000
37 8PZ 0.00000 -7.73517 0.00000 0.00000 -1.92303
38 9PX 0.70876 0.00000 0.00000 0.55757 0.00000
39 9PY 0.00000 0.00000 0.55757 0.00000 0.00000
40 9PZ 0.00000 -2.48233 0.00000 0.00000 -0.15602
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42 10D+1 0.11143 0.00000 0.00000 -0.09017 0.00000
43 10D-1 0.00000 0.00000 -0.09017 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.89191 0.95666 0.95666 1.10445 1.10445
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7 5PZ -0.09718 0.00000 0.00000 0.00000 0.00000
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9 6PY 0.00000 3.00047 0.00000 0.00000 0.00000
10 6PZ -1.26529 0.00000 0.00000 0.00000 0.00000
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13 7PZ -1.33988 0.00000 0.00000 0.00000 0.00000
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25 2S 0.07280 0.00000 0.00000 0.00000 0.00000
26 3S 0.78963 0.00000 0.00000 0.00000 0.00000
27 4S -0.18362 0.00000 0.00000 0.00000 0.00000
28 5S 6.13466 0.00000 0.00000 0.00000 0.00000
29 6PX 0.00000 0.00000 -0.14010 0.00000 0.00000
30 6PY 0.00000 -0.14010 0.00000 0.00000 0.00000
31 6PZ -0.24906 0.00000 0.00000 0.00000 0.00000
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33 7PY 0.00000 0.65816 0.00000 0.00000 0.00000
34 7PZ 1.09709 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 -2.94325 0.00000 0.00000
36 8PY 0.00000 -2.94325 0.00000 0.00000 0.00000
37 8PZ -3.40117 0.00000 0.00000 0.00000 0.00000
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39 9PY 0.00000 0.32712 0.00000 0.00000 0.00000
40 9PZ -0.97577 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.10813 1.10813 1.13456 1.43430 1.67557
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9 6PY 0.94334 0.00000 0.00000 0.00000 0.00000
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26 3S 0.00000 0.00000 1.86079 -1.27573 0.00000
27 4S 0.00000 0.00000 -1.49030 3.67425 0.00000
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30 6PY 0.01321 0.00000 0.00000 0.00000 0.00000
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48 11D-1 1.19995 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.26092
46 47 48 49 50
V V V V V
Eigenvalues -- 1.67557 1.85897 1.85897 1.88153 2.29799
1 1 C 1S 0.00000 0.00000 0.00000 -0.13980 -0.23392
2 2S 0.00000 0.00000 0.00000 -2.33387 -2.04382
3 3S 0.00000 0.00000 0.00000 13.36684 13.98437
4 4S 0.00000 0.00000 0.00000 5.80269 5.57111
5 5PX 0.00000 0.00000 0.11447 0.00000 0.00000
6 5PY 0.00000 0.11447 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.36037 0.41807
8 6PX 0.00000 0.00000 -0.60560 0.00000 0.00000
9 6PY 0.00000 -0.60560 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 7.72021 8.61597
11 7PX 0.00000 0.00000 -0.34493 0.00000 0.00000
12 7PY 0.00000 -0.34493 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 1.52520 1.24460
14 8D 0 0.00000 0.00000 0.00000 -0.61850 1.38499
15 8D+1 0.00000 0.00000 1.23391 0.00000 0.00000
16 8D-1 0.00000 1.23391 0.00000 0.00000 0.00000
17 8D+2 1.16045 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 2.12070 1.78093
20 9D+1 0.00000 0.00000 -0.97090 0.00000 0.00000
21 9D-1 0.00000 -0.97090 0.00000 0.00000 0.00000
22 9D+2 -0.64373 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00000 0.09453 0.03150
25 2S 0.00000 0.00000 0.00000 0.60724 0.54002
26 3S 0.00000 0.00000 0.00000 2.26957 1.19523
27 4S 0.00000 0.00000 0.00000 -12.49874 -12.81492
28 5S 0.00000 0.00000 0.00000 -6.48025 -6.13858
29 6PX 0.00000 0.00000 0.07140 0.00000 0.00000
30 6PY 0.00000 0.07140 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.07054 -0.19563
32 7PX 0.00000 0.00000 -0.30145 0.00000 0.00000
33 7PY 0.00000 -0.30145 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 -0.31332 1.30471
35 8PX 0.00000 0.00000 0.81650 0.00000 0.00000
36 8PY 0.00000 0.81650 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 8.41045 8.25579
38 9PX 0.00000 0.00000 0.26334 0.00000 0.00000
39 9PY 0.00000 0.26334 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 1.03599 1.02706
41 10D 0 0.00000 0.00000 0.00000 0.42253 -0.84473
42 10D+1 0.00000 0.00000 0.70199 0.00000 0.00000
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45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 11D+2 0.26092 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04010
2 2S -0.08160 0.22078
3 3S -0.14631 0.28351 0.38921
4 4S -0.02941 0.04597 0.05916 0.00976
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07667
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.02312 -0.05320 -0.13377 -0.01162 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04868
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00617 -0.01571 -0.04954 -0.00377 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00334 0.00181 0.00037 0.00040 0.00000
14 8D 0 -0.00073 0.00335 -0.00224 0.00070 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01221
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00667 0.00699 0.00730 0.00140 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00689
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S -0.00112 0.00187 -0.01171 0.00140 0.00000
25 2S 0.00282 -0.00654 0.04961 -0.00464 0.00000
26 3S -0.00758 0.00479 -0.04911 0.00368 0.00000
27 4S 0.04629 -0.07365 -0.13309 -0.01190 0.00000
28 5S 0.02690 -0.03614 -0.03712 -0.00747 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.05969
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ -0.01595 0.03449 0.02642 0.00575 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.13744
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.03275 -0.06849 -0.05196 -0.01262 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.10448
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ -0.01659 0.01463 0.03324 0.00401 0.00000
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39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ -0.00657 0.01044 0.01113 0.00222 0.00000
41 10D 0 -0.00888 0.01736 0.01595 0.00354 0.00000
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45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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6 5PY 0.07667
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9 6PY 0.04868 0.00000 0.00000 0.03090
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 3S 0.00000 0.07445 0.00000 0.00000 0.01172
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28 5S 0.00000 -0.03678 0.00000 0.00000 -0.02333
29 6PX 0.00000 0.00000 -0.03771 0.00000 0.00000
30 6PY -0.05969 0.00000 0.00000 -0.03771 0.00000
31 6PZ 0.00000 0.08784 0.00000 0.00000 0.05499
32 7PX 0.00000 0.00000 0.08726 0.00000 0.00000
33 7PY 0.13744 0.00000 0.00000 0.08726 0.00000
34 7PZ 0.00000 -0.19508 0.00000 0.00000 -0.12202
35 8PX 0.00000 0.00000 0.06633 0.00000 0.00000
36 8PY 0.10448 0.00000 0.00000 0.06633 0.00000
37 8PZ 0.00000 -0.09176 0.00000 0.00000 -0.05478
38 9PX 0.00000 0.00000 0.00241 0.00000 0.00000
39 9PY 0.00379 0.00000 0.00000 0.00241 0.00000
40 9PZ 0.00000 0.00551 0.00000 0.00000 0.00333
41 10D 0 0.00000 0.02353 0.00000 0.00000 0.01409
42 10D+1 0.00000 0.00000 -0.00954 0.00000 0.00000
43 10D-1 -0.01502 0.00000 0.00000 -0.00954 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 -0.00310 0.00000 0.00000 -0.00281
47 11D+1 0.00000 0.00000 -0.00102 0.00000 0.00000
48 11D-1 -0.00160 0.00000 0.00000 -0.00102 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PX 0.00012
12 7PY 0.00000 0.00012
13 7PZ 0.00000 0.00000 0.00026
14 8D 0 0.00000 0.00000 0.00072 0.00218
15 8D+1 0.00047 0.00000 0.00000 0.00000 0.00195
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00072 0.00171 0.00000
25 2S 0.00000 0.00000 -0.00250 -0.00606 0.00000
26 3S 0.00000 0.00000 0.00274 0.01088 0.00000
27 4S 0.00000 0.00000 -0.00121 0.00050 0.00000
28 5S 0.00000 0.00000 -0.00168 -0.00441 0.00000
29 6PX -0.00240 0.00000 0.00000 0.00000 -0.00938
30 6PY 0.00000 -0.00240 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00296 0.00780 0.00000
32 7PX 0.00533 0.00000 0.00000 0.00000 0.02190
33 7PY 0.00000 0.00533 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.00672 -0.01806 0.00000
35 8PX 0.00405 0.00000 0.00000 0.00000 0.01664
36 8PY 0.00000 0.00405 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 -0.00241 -0.00671 0.00000
38 9PX 0.00015 0.00000 0.00000 0.00000 0.00060
39 9PY 0.00000 0.00015 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00034 0.00091 0.00000
41 10D 0 0.00000 0.00000 0.00097 0.00268 0.00000
42 10D+1 -0.00058 0.00000 0.00000 0.00000 -0.00239
43 10D-1 0.00000 -0.00058 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 -0.00025 -0.00060 0.00000
47 11D+1 -0.00006 0.00000 0.00000 0.00000 -0.00026
48 11D-1 0.00000 -0.00006 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00195
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00097
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062
21 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
25 2S 0.00000 0.00000 0.00000 0.00383 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00295 0.00000
27 4S 0.00000 0.00000 0.00000 -0.01260 0.00000
28 5S 0.00000 0.00000 0.00000 -0.00361 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00533
30 6PY -0.00938 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.00731 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.01235
33 7PY 0.02190 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 -0.01501 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00939
36 8PY 0.01664 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 -0.00508 0.00000
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39 9PY 0.00060 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00065 0.00000
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42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00135
43 10D-1 -0.00239 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 -0.00071 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
48 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00062
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00000 1.08414
25 2S 0.00000 0.00000 0.00000 -0.31209 1.16061
26 3S 0.00000 0.00000 0.00000 0.02885 -0.10332
27 4S 0.00000 0.00000 0.00000 0.05023 -0.19860
28 5S 0.00000 0.00000 0.00000 -0.00176 0.00529
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY -0.00533 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.00248 0.01158
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.01235 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00722 -0.03274
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.00939 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00159 -0.00455
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00034 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00105 -0.00384
41 10D 0 0.00000 0.00000 0.00000 0.00061 -0.00152
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 -0.00135 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.24958
27 4S 0.26795 0.38649
28 5S -0.00293 0.03311 0.01476
29 6PX 0.00000 0.00000 0.00000 1.03941
30 6PY 0.00000 0.00000 0.00000 0.00000 1.03941
31 6PZ -0.01481 -0.08028 -0.02387 0.00000 0.00000
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33 7PY 0.00000 0.00000 0.00000 0.00000 -0.09628
34 7PZ 0.04200 0.18812 0.05415 0.00000 0.00000
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36 8PY 0.00000 0.00000 0.00000 0.00000 -0.08235
37 8PZ 0.02846 0.07483 0.01583 0.00000 0.00000
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 6PZ 1.04328
32 7PX 0.00000 0.24647
33 7PY 0.00000 0.00000 0.24647
34 7PZ -0.10036 0.00000 0.00000 0.24587
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36 8PY 0.00000 0.00000 0.18727 0.00000 0.00000
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39 9PY 0.00000 0.00000 0.00680 0.00000 0.00000
40 9PZ 0.00412 0.00000 0.00000 -0.00900 0.00000
41 10D 0 0.01369 0.00000 0.00000 -0.02996 0.00000
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43 10D-1 0.00000 0.00000 -0.02693 0.00000 0.00000
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48 11D-1 0.00000 0.00000 -0.00287 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 8PY 0.14237
37 8PZ 0.00000 0.04433
38 9PX 0.00000 0.00000 0.00019
39 9PY 0.00517 0.00000 0.00000 0.00019
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45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 10D 0 0.00443
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43 10D-1 0.00000 0.00000 0.00294
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46 11D 0 0.00071
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48 11D-1 0.00000 0.00000 0.00003
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04010
2 2S -0.08160 0.22078
3 3S -0.14631 0.28351 0.38921
4 4S -0.02941 0.04597 0.05916 0.00976
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07667
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.02312 -0.05320 -0.13377 -0.01162 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04868
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00617 -0.01571 -0.04954 -0.00377 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00334 0.00181 0.00037 0.00040 0.00000
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25 2S 0.00282 -0.00654 0.04961 -0.00464 0.00000
26 3S -0.00758 0.00479 -0.04911 0.00368 0.00000
27 4S 0.04629 -0.07365 -0.13309 -0.01190 0.00000
28 5S 0.02690 -0.03614 -0.03712 -0.00747 0.00000
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30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ -0.01595 0.03449 0.02642 0.00575 0.00000
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33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.03275 -0.06849 -0.05196 -0.01262 0.00000
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39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ -0.00657 0.01044 0.01113 0.00222 0.00000
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27 4S 0.00000 -0.02114 0.00000 0.00000 -0.05251
28 5S 0.00000 -0.03678 0.00000 0.00000 -0.02333
29 6PX 0.00000 0.00000 -0.03771 0.00000 0.00000
30 6PY -0.05969 0.00000 0.00000 -0.03771 0.00000
31 6PZ 0.00000 0.08784 0.00000 0.00000 0.05499
32 7PX 0.00000 0.00000 0.08726 0.00000 0.00000
33 7PY 0.13744 0.00000 0.00000 0.08726 0.00000
34 7PZ 0.00000 -0.19508 0.00000 0.00000 -0.12202
35 8PX 0.00000 0.00000 0.06633 0.00000 0.00000
36 8PY 0.10448 0.00000 0.00000 0.06633 0.00000
37 8PZ 0.00000 -0.09176 0.00000 0.00000 -0.05478
38 9PX 0.00000 0.00000 0.00241 0.00000 0.00000
39 9PY 0.00379 0.00000 0.00000 0.00241 0.00000
40 9PZ 0.00000 0.00551 0.00000 0.00000 0.00333
41 10D 0 0.00000 0.02353 0.00000 0.00000 0.01409
42 10D+1 0.00000 0.00000 -0.00954 0.00000 0.00000
43 10D-1 -0.01502 0.00000 0.00000 -0.00954 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 11D-1 -0.00160 0.00000 0.00000 -0.00102 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00012
12 7PY 0.00000 0.00012
13 7PZ 0.00000 0.00000 0.00026
14 8D 0 0.00000 0.00000 0.00072 0.00218
15 8D+1 0.00047 0.00000 0.00000 0.00000 0.00195
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00072 0.00171 0.00000
25 2S 0.00000 0.00000 -0.00250 -0.00606 0.00000
26 3S 0.00000 0.00000 0.00274 0.01088 0.00000
27 4S 0.00000 0.00000 -0.00121 0.00050 0.00000
28 5S 0.00000 0.00000 -0.00168 -0.00441 0.00000
29 6PX -0.00240 0.00000 0.00000 0.00000 -0.00938
30 6PY 0.00000 -0.00240 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00296 0.00780 0.00000
32 7PX 0.00533 0.00000 0.00000 0.00000 0.02190
33 7PY 0.00000 0.00533 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.00672 -0.01806 0.00000
35 8PX 0.00405 0.00000 0.00000 0.00000 0.01664
36 8PY 0.00000 0.00405 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 -0.00241 -0.00671 0.00000
38 9PX 0.00015 0.00000 0.00000 0.00000 0.00060
39 9PY 0.00000 0.00015 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00034 0.00091 0.00000
41 10D 0 0.00000 0.00000 0.00097 0.00268 0.00000
42 10D+1 -0.00058 0.00000 0.00000 0.00000 -0.00239
43 10D-1 0.00000 -0.00058 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 -0.00025 -0.00060 0.00000
47 11D+1 -0.00006 0.00000 0.00000 0.00000 -0.00026
48 11D-1 0.00000 -0.00006 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00195
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00097
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062
21 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
25 2S 0.00000 0.00000 0.00000 0.00383 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00295 0.00000
27 4S 0.00000 0.00000 0.00000 -0.01260 0.00000
28 5S 0.00000 0.00000 0.00000 -0.00361 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00533
30 6PY -0.00938 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.00731 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.01235
33 7PY 0.02190 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 -0.01501 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00939
36 8PY 0.01664 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 -0.00508 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00034
39 9PY 0.00060 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00065 0.00000
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42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00135
43 10D-1 -0.00239 0.00000 0.00000 0.00000 0.00000
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45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00062
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00000 1.08414
25 2S 0.00000 0.00000 0.00000 -0.31209 1.16061
26 3S 0.00000 0.00000 0.00000 0.02885 -0.10332
27 4S 0.00000 0.00000 0.00000 0.05023 -0.19860
28 5S 0.00000 0.00000 0.00000 -0.00176 0.00529
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY -0.00533 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.00248 0.01158
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.01235 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00722 -0.03274
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.00939 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00159 -0.00455
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00034 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00105 -0.00384
41 10D 0 0.00000 0.00000 0.00000 0.00061 -0.00152
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 -0.00135 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00132 -0.00637
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.24958
27 4S 0.26795 0.38649
28 5S -0.00293 0.03311 0.01476
29 6PX 0.00000 0.00000 0.00000 1.03941
30 6PY 0.00000 0.00000 0.00000 0.00000 1.03941
31 6PZ -0.01481 -0.08028 -0.02387 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 -0.09628 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.09628
34 7PZ 0.04200 0.18812 0.05415 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 -0.08235 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.08235
37 8PZ 0.02846 0.07483 0.01583 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 -0.00268 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00268
40 9PZ 0.00445 -0.00235 -0.00308 0.00000 0.00000
41 10D 0 0.00503 -0.01456 -0.00797 0.00000 0.00000
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43 10D-1 0.00000 0.00000 0.00000 0.00000 0.01173
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00126 0.00887 0.00291 0.00000 0.00000
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PZ 1.04328
32 7PX 0.00000 0.24647
33 7PY 0.00000 0.00000 0.24647
34 7PZ -0.10036 0.00000 0.00000 0.24587
35 8PX 0.00000 0.18727 0.00000 0.00000 0.14237
36 8PY 0.00000 0.00000 0.18727 0.00000 0.00000
37 8PZ -0.04308 0.00000 0.00000 0.09325 0.00000
38 9PX 0.00000 0.00680 0.00000 0.00000 0.00517
39 9PY 0.00000 0.00000 0.00680 0.00000 0.00000
40 9PZ 0.00412 0.00000 0.00000 -0.00900 0.00000
41 10D 0 0.01369 0.00000 0.00000 -0.02996 0.00000
42 10D+1 0.00000 -0.02693 0.00000 0.00000 -0.02047
43 10D-1 0.00000 0.00000 -0.02693 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00386 0.00000 0.00000 0.00954 0.00000
47 11D+1 0.00000 -0.00287 0.00000 0.00000 -0.00219
48 11D-1 0.00000 0.00000 -0.00287 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 8PY 0.14237
37 8PZ 0.00000 0.04433
38 9PX 0.00000 0.00000 0.00019
39 9PY 0.00517 0.00000 0.00000 0.00019
40 9PZ 0.00000 -0.00161 0.00000 0.00000 0.00077
41 10D 0 0.00000 -0.00919 0.00000 0.00000 0.00167
42 10D+1 0.00000 0.00000 -0.00074 0.00000 0.00000
43 10D-1 -0.02047 0.00000 0.00000 -0.00074 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00193 0.00000 0.00000 -0.00065
47 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000
48 11D-1 -0.00219 0.00000 0.00000 -0.00008 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 10D 0 0.00443
42 10D+1 0.00000 0.00294
43 10D-1 0.00000 0.00000 0.00294
44 10D+2 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00150 0.00000 0.00000 0.00000 0.00000
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 11D 0 0.00071
47 11D+1 0.00000 0.00003
48 11D-1 0.00000 0.00000 0.00003
49 11D+2 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.08020
2 2S -0.03365 0.44155
3 3S -0.05255 0.45385 0.77841
4 4S -0.00438 0.03908 0.09076 0.01953
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15335
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05167
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00090
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00001 -0.00027 0.00003 0.00000
25 2S 0.00000 -0.00022 0.00832 -0.00080 0.00000
26 3S -0.00023 0.00157 -0.03259 0.00251 0.00000
27 4S 0.00455 -0.04277 -0.13605 -0.01353 0.00000
28 5S 0.00277 -0.02182 -0.04239 -0.01214 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00070
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 -0.00135 -0.00177 -0.00012 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.02472
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ -0.00215 0.03509 0.02961 0.00263 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.03986
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00363 -0.01499 -0.04082 -0.00262 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00083
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00072 -0.00631 -0.01131 -0.00231 0.00000
41 10D 0 -0.00128 0.01089 0.00546 0.00016 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00627
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00206 -0.01069 -0.01039 -0.00041 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00110
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.15335
7 5PZ 0.00000 0.53858
8 6PX 0.00000 0.00000 0.06181
9 6PY 0.05167 0.00000 0.00000 0.06181
10 6PZ 0.00000 0.14958 0.00000 0.00000 0.15694
11 7PX 0.00000 0.00000 0.00226 0.00000 0.00000
12 7PY 0.00090 0.00000 0.00000 0.00226 0.00000
13 7PZ 0.00000 0.00221 0.00000 0.00000 0.00474
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00008 0.00000 0.00000 -0.00005
25 2S 0.00000 -0.00262 0.00000 0.00000 0.00360
26 3S 0.00000 0.03322 0.00000 0.00000 0.01277
27 4S 0.00000 -0.00925 0.00000 0.00000 -0.06297
28 5S 0.00000 -0.00630 0.00000 0.00000 -0.01550
29 6PX 0.00000 0.00000 -0.00218 0.00000 0.00000
30 6PY -0.00070 0.00000 0.00000 -0.00218 0.00000
31 6PZ 0.00000 -0.00673 0.00000 0.00000 -0.00452
32 7PX 0.00000 0.00000 0.04300 0.00000 0.00000
33 7PY 0.02472 0.00000 0.00000 0.04300 0.00000
34 7PZ 0.00000 0.12321 0.00000 0.00000 0.05780
35 8PX 0.00000 0.00000 0.07131 0.00000 0.00000
36 8PY 0.03986 0.00000 0.00000 0.07131 0.00000
37 8PZ 0.00000 0.03253 0.00000 0.00000 0.01401
38 9PX 0.00000 0.00000 0.00219 0.00000 0.00000
39 9PY 0.00083 0.00000 0.00000 0.00219 0.00000
40 9PZ 0.00000 0.00044 0.00000 0.00000 0.00141
41 10D 0 0.00000 0.01452 0.00000 0.00000 -0.00019
42 10D+1 0.00000 0.00000 0.00470 0.00000 0.00000
43 10D-1 0.00627 0.00000 0.00000 0.00470 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 -0.00007 0.00000 0.00000 0.00138
47 11D+1 0.00000 0.00000 0.00121 0.00000 0.00000
48 11D-1 0.00110 0.00000 0.00000 0.00121 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00023
12 7PY 0.00000 0.00023
13 7PZ 0.00000 0.00000 0.00051
14 8D 0 0.00000 0.00000 0.00000 0.00435
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00389
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00104 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00111
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00002 0.00004 0.00000
25 2S 0.00000 0.00000 -0.00047 -0.00117 0.00000
26 3S 0.00000 0.00000 0.00190 0.00583 0.00000
27 4S 0.00000 0.00000 -0.00125 0.00014 0.00000
28 5S 0.00000 0.00000 -0.00179 -0.00019 0.00000
29 6PX -0.00007 0.00000 0.00000 0.00000 -0.00049
30 6PY 0.00000 -0.00007 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00003 -0.00133 0.00000
32 7PX 0.00158 0.00000 0.00000 0.00000 0.00966
33 7PY 0.00000 0.00158 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.00073 0.01108 0.00000
35 8PX 0.00393 0.00000 0.00000 0.00000 0.00660
36 8PY 0.00000 0.00393 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 -0.00109 -0.00015 0.00000
38 9PX 0.00025 0.00000 0.00000 0.00000 0.00005
39 9PY 0.00000 0.00025 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00038 0.00005 0.00000
41 10D 0 0.00000 0.00000 -0.00007 0.00091 0.00000
42 10D+1 0.00006 0.00000 0.00000 0.00000 0.00181
43 10D-1 0.00000 0.00006 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00009 0.00007 0.00000
47 11D+1 0.00003 0.00000 0.00000 0.00000 0.00010
48 11D-1 0.00000 0.00003 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00389
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00195
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00124
21 9D-1 0.00111 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00000 -0.00005 0.00000
25 2S 0.00000 0.00000 0.00000 0.00175 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00296 0.00000
27 4S 0.00000 0.00000 0.00000 -0.01008 0.00000
28 5S 0.00000 0.00000 0.00000 -0.00079 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00066
30 6PY -0.00049 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.01052
33 7PY 0.00966 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 -0.00032 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.01104
36 8PY 0.00660 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 -0.00264 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00015
39 9PY 0.00005 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00024 0.00000
41 10D 0 0.00000 0.00000 0.00000 -0.00028 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00056
43 10D-1 0.00181 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00012 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00004
48 11D-1 0.00010 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00124
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 S 1S 0.00000 0.00000 0.00000 2.16828
25 2S 0.00000 0.00000 0.00000 -0.16962 2.32123
26 3S 0.00000 0.00000 0.00000 -0.00265 -0.03543
27 4S 0.00000 0.00000 0.00000 0.00436 -0.11797
28 5S 0.00000 0.00000 0.00000 -0.00007 0.00143
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY -0.00066 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.01052 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.01104 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00015 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00056 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00004 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.49915
27 4S 0.45390 0.77298
28 5S -0.00298 0.05273 0.02951
29 6PX 0.00000 0.00000 0.00000 2.07882
30 6PY 0.00000 0.00000 0.00000 0.00000 2.07882
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 -0.06384 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.06384
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 -0.01470 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.01470
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 -0.00011 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00011
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PZ 2.08656
32 7PX 0.00000 0.49294
33 7PY 0.00000 0.00000 0.49294
34 7PZ -0.06654 0.00000 0.00000 0.49175
35 8PX 0.00000 0.23401 0.00000 0.00000 0.28473
36 8PY 0.00000 0.00000 0.23401 0.00000 0.00000
37 8PZ -0.00769 0.00000 0.00000 0.11653 0.00000
38 9PX 0.00000 0.00273 0.00000 0.00000 0.00648
39 9PY 0.00000 0.00000 0.00273 0.00000 0.00000
40 9PZ 0.00017 0.00000 0.00000 -0.00361 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 8PY 0.28473
37 8PZ 0.00000 0.08866
38 9PX 0.00000 0.00000 0.00038
39 9PY 0.00648 0.00000 0.00000 0.00038
40 9PZ 0.00000 -0.00202 0.00000 0.00000 0.00154
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 10D 0 0.00885
42 10D+1 0.00000 0.00589
43 10D-1 0.00000 0.00000 0.00589
44 10D+2 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00174 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00036 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00036 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 11D 0 0.00143
47 11D+1 0.00000 0.00007
48 11D-1 0.00000 0.00000 0.00007
49 11D+2 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99969 0.99984 0.99984 0.00000
2 2S 0.85023 0.42512 0.42512 0.00000
3 3S 1.03826 0.51913 0.51913 0.00000
4 4S 0.11838 0.05919 0.05919 0.00000
5 5PX 0.27801 0.13900 0.13900 0.00000
6 5PY 0.27801 0.13900 0.13900 0.00000
7 5PZ 0.86941 0.43471 0.43471 0.00000
8 6PX 0.23598 0.11799 0.11799 0.00000
9 6PY 0.23598 0.11799 0.11799 0.00000
10 6PZ 0.31902 0.15951 0.15951 0.00000
11 7PX 0.00916 0.00458 0.00458 0.00000
12 7PY 0.00916 0.00458 0.00458 0.00000
13 7PZ 0.00447 0.00223 0.00223 0.00000
14 8D 0 0.02069 0.01034 0.01034 0.00000
15 8D+1 0.02271 0.01136 0.01136 0.00000
16 8D-1 0.02271 0.01136 0.01136 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.01223 -0.00611 -0.00611 0.00000
20 9D+1 0.02399 0.01200 0.01200 0.00000
21 9D-1 0.02399 0.01200 0.01200 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 S 1S 2.00011 1.00005 1.00005 0.00000
25 2S 2.00803 1.00401 1.00401 0.00000
26 3S 0.93403 0.46701 0.46701 0.00000
27 4S 0.89479 0.44740 0.44740 0.00000
28 5S -0.01752 -0.00876 -0.00876 0.00000
29 6PX 1.99607 0.99803 0.99803 0.00000
30 6PY 1.99607 0.99803 0.99803 0.00000
31 6PZ 1.99649 0.99824 0.99824 0.00000
32 7PX 0.75532 0.37766 0.37766 0.00000
33 7PY 0.75532 0.37766 0.37766 0.00000
34 7PZ 0.79435 0.39718 0.39718 0.00000
35 8PX 0.64326 0.32163 0.32163 0.00000
36 8PY 0.64326 0.32163 0.32163 0.00000
37 8PZ 0.18334 0.09167 0.09167 0.00000
38 9PX 0.01294 0.00647 0.00647 0.00000
39 9PY 0.01294 0.00647 0.00647 0.00000
40 9PZ -0.02062 -0.01031 -0.01031 0.00000
41 10D 0 0.03722 0.01861 0.01861 0.00000
42 10D+1 0.01964 0.00982 0.00982 0.00000
43 10D-1 0.01964 0.00982 0.00982 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.01815 -0.00908 -0.00908 0.00000
47 11D+1 0.00291 0.00146 0.00146 0.00000
48 11D-1 0.00291 0.00146 0.00146 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 C 5.988203 0.359434
2 S 0.359434 15.292929
Atomic-Atomic Spin Densities.
1 2
1 C 0.000000 0.000000
2 S 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.347637 0.000000
2 S 0.347637 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 -0.347637 0.000000
2 S 0.347637 0.000000
Electronic spatial extent (au): <R**2>= 80.1118
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.5278 Tot= 1.5278
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.7962 YY= -18.7962 ZZ= -20.3932
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5323 YY= 0.5323 ZZ= -1.0647
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.5555 XYY= 0.0000
XXY= 0.0000 XXZ= 1.7360 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.7360 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -24.3371 YYYY= -24.3371 ZZZZ= -96.6010 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.1124 XXZZ= -17.7772 YYZZ= -17.7772
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.296771483090D+01 E-N=-1.100519924642D+03 KE= 4.352466853670D+02
Symmetry A1 KE= 3.588578467733D+02
Symmetry A2 KE= 3.876632325091D-52
Symmetry B1 KE= 3.819441929686D+01
Symmetry B2 KE= 3.819441929685D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -92.005932 121.178022
2 O -11.367315 16.046246
3 O -9.013255 18.698082
4 O -6.694212 17.581072
5 O -6.691986 17.589166
6 O -6.691986 17.589166
7 O -1.105683 2.184011
8 O -0.694804 2.139572
9 O -0.472573 1.601917
10 O -0.463635 1.508044
11 O -0.463635 1.508044
12 V 0.047390 0.927323
13 V 0.047390 0.927323
14 V 0.065350 0.160195
15 V 0.111132 0.224554
16 V 0.111132 0.224554
17 V 0.114370 0.289858
18 V 0.127921 0.217377
19 V 0.166296 0.563048
20 V 0.166296 0.563048
21 V 0.247258 0.552139
22 V 0.319477 1.157461
23 V 0.332610 0.547449
24 V 0.332610 0.547449
25 V 0.465860 0.743765
26 V 0.465860 0.743765
27 V 0.501697 0.818148
28 V 0.537593 0.629538
29 V 0.537593 0.629538
30 V 0.647940 1.052751
31 V 0.647940 1.052751
32 V 0.655436 1.579036
33 V 0.789737 2.681281
34 V 0.789737 2.681281
35 V 0.831365 2.160349
36 V 0.891914 2.891274
37 V 0.956657 2.147565
38 V 0.956657 2.147565
39 V 1.104448 1.914932
40 V 1.104448 1.914932
41 V 1.108129 2.058376
42 V 1.108129 2.058376
43 V 1.134561 2.561971
44 V 1.434298 3.054589
45 V 1.675573 2.245426
46 V 1.675573 2.245426
47 V 1.858971 2.640541
48 V 1.858971 2.640541
49 V 1.881526 3.376120
50 V 2.297987 3.753694
Total kinetic energy from orbitals= 4.352466853670D+02
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 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 S(33) 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 Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1S1\LOOS\05-Apr-20
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
t\\G2\\0,1\C\S,1,1.54093216\\Version=ES64L-G09RevD.01\State=1-SG\HF=-4
35.3339209\MP2=-435.597916\MP3=-435.6076959\PUHF=-435.3339209\PMP2-0=-
435.597916\MP4SDQ=-435.6151647\CCSD=-435.6135377\CCSD(T)=-435.6298225\
RMSD=3.858e-09\PG=C*V [C*(C1S1)]\\@
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
Job cpu time: 0 days 0 hours 0 minutes 51.7 seconds.
File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 15:28:35 2019.
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