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srDFT_G2/G09/Small_core/Molecules/avdz/SO.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=SO.inp
Output=SO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7660.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7661.
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 16:46:35 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
S 1 OS
Variables:
OS 1.49682
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= 16 32
AtmWgt= 15.9949146 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 8.0000000 16.0000000
Leave Link 101 at Fri Apr 5 16:46:35 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 8 0 0.000000 0.000000 0.000000
2 16 0 0.000000 0.000000 1.496819
---------------------------------------------------------------------
Stoichiometry OS(3)
Framework group C*V[C*(OS)]
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 8 0 0.000000 0.000000 -0.997879
2 16 0 0.000000 0.000000 0.498940
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932
Leave Link 202 at Fri Apr 5 16:46:35 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 O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256
0.7896000000D-01 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.885718729256
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256
0.6856000000D-01 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256
0.1185000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256
0.3320000000D+00 0.1000000000D+01
Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.942859364628
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 0.942859364628
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 0.942859364628
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 0.942859364628
0.1570000000D+00 0.1000000000D+01
Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.942859364628
0.5070000000D-01 0.1000000000D+01
Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.942859364628
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 0.942859364628
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 0.942859364628
0.1407000000D+00 0.1000000000D+01
Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.942859364628
0.3990000000D-01 0.1000000000D+01
Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.942859364628
0.4790000000D+00 0.1000000000D+01
Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.942859364628
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
13 alpha electrons 11 beta electrons
nuclear repulsion energy 45.2524186187 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 16:46:35 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= 6.49D-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 16:46:36 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 16:46:36 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= -471.936470532656
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
The electronic state of the initial guess is 3-SG.
Leave Link 401 at Fri Apr 5 16:46:36 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=1702414.
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= -472.261735580824
DIIS: error= 4.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -472.261735580824 IErMin= 1 ErrMin= 4.06D-02
ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01
IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.237 Goal= None Shift= 0.000
GapD= 0.237 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.71D-03 MaxDP=1.61D-01 OVMax= 1.61D-01
Cycle 2 Pass 1 IDiag 1:
E= -472.280806131248 Delta-E= -0.019070550423 Rises=F Damp=T
DIIS: error= 2.13D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -472.280806131248 IErMin= 2 ErrMin= 2.13D-02
ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 1.48D-01
IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
Coeff-Com: 0.116D+00 0.884D+00
Coeff-En: 0.345D+00 0.655D+00
Coeff: 0.164D+00 0.836D+00
Gap= 0.212 Goal= None Shift= 0.000
RMSDP=3.36D-03 MaxDP=3.95D-02 DE=-1.91D-02 OVMax= 1.49D-01
Cycle 3 Pass 1 IDiag 1:
E= -472.339040435736 Delta-E= -0.058234304488 Rises=F Damp=F
DIIS: error= 1.14D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -472.339040435736 IErMin= 3 ErrMin= 1.14D-02
ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-03 BMatP= 2.44D-02
IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
Coeff-Com: -0.155D+00 0.292D+00 0.863D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.137D+00 0.258D+00 0.879D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.94D-03 MaxDP=2.86D-02 DE=-5.82D-02 OVMax= 5.90D-02
Cycle 4 Pass 1 IDiag 1:
E= -472.347102461039 Delta-E= -0.008062025303 Rises=F Damp=F
DIIS: error= 1.09D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -472.347102461039 IErMin= 4 ErrMin= 1.09D-03
ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 7.33D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
Coeff-Com: 0.101D-01-0.162D-01-0.216D-01 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.998D-02-0.161D-01-0.213D-01 0.103D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.44D-04 MaxDP=5.30D-03 DE=-8.06D-03 OVMax= 5.94D-03
Cycle 5 Pass 1 IDiag 1:
E= -472.347236920899 Delta-E= -0.000134459860 Rises=F Damp=F
DIIS: error= 3.39D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -472.347236920899 IErMin= 5 ErrMin= 3.39D-04
ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 8.73D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03
Coeff-Com: -0.887D-02 0.145D-01 0.169D-01-0.200D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.884D-02 0.145D-01 0.169D-01-0.199D+00 0.118D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=9.99D-05 MaxDP=1.22D-03 DE=-1.34D-04 OVMax= 1.60D-03
Cycle 6 Pass 1 IDiag 1:
E= -472.347247395594 Delta-E= -0.000010474696 Rises=F Damp=F
DIIS: error= 2.90D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -472.347247395594 IErMin= 6 ErrMin= 2.90D-04
ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 8.42D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
Coeff-Com: -0.549D-02 0.109D-01 0.387D-02-0.850D-01 0.573D-01 0.102D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.547D-02 0.108D-01 0.386D-02-0.848D-01 0.571D-01 0.102D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=5.57D-05 MaxDP=7.77D-04 DE=-1.05D-05 OVMax= 1.19D-03
Cycle 7 Pass 1 IDiag 1:
E= -472.347251023035 Delta-E= -0.000003627441 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -472.347251023035 IErMin= 7 ErrMin= 1.21D-04
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 4.34D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: -0.695D-03 0.203D-02-0.700D-02-0.996D-02-0.950D-01 0.207D+00
Coeff-Com: 0.904D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.694D-03 0.203D-02-0.699D-02-0.994D-02-0.949D-01 0.206D+00
Coeff: 0.904D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=2.64D-05 MaxDP=4.63D-04 DE=-3.63D-06 OVMax= 7.72D-04
Cycle 8 Pass 1 IDiag 1:
E= -472.347252019134 Delta-E= -0.000000996099 Rises=F Damp=F
DIIS: error= 2.52D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -472.347252019134 IErMin= 8 ErrMin= 2.52D-05
ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 7.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01
Coeff-Com: -0.697D-01 0.116D+01
Coeff: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01
Coeff: -0.697D-01 0.116D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=4.48D-06 MaxDP=7.51D-05 DE=-9.96D-07 OVMax= 1.33D-04
Cycle 9 Pass 1 IDiag 1:
E= -472.347252059516 Delta-E= -0.000000040381 Rises=F Damp=F
DIIS: error= 1.81D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -472.347252059516 IErMin= 9 ErrMin= 1.81D-06
ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 3.23D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03
Coeff-Com: -0.202D-01-0.124D+00 0.114D+01
Coeff: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03
Coeff: -0.202D-01-0.124D+00 0.114D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=7.10D-07 MaxDP=1.03D-05 DE=-4.04D-08 OVMax= 1.27D-05
Cycle 10 Pass 1 IDiag 1:
E= -472.347252060067 Delta-E= -0.000000000552 Rises=F Damp=F
DIIS: error= 6.23D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -472.347252060067 IErMin=10 ErrMin= 6.23D-07
ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 3.51D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02
Coeff-Com: 0.375D-02-0.320D-01-0.985D-01 0.112D+01
Coeff: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02
Coeff: 0.375D-02-0.320D-01-0.985D-01 0.112D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.95D-07 MaxDP=2.68D-06 DE=-5.52D-10 OVMax= 5.75D-06
Cycle 11 Pass 1 IDiag 1:
E= -472.347252060110 Delta-E= -0.000000000043 Rises=F Damp=F
DIIS: error= 2.05D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -472.347252060110 IErMin=11 ErrMin= 2.05D-07
ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 2.30D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03
Coeff-Com: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01
Coeff: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03
Coeff: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.51D-08 MaxDP=4.15D-07 DE=-4.25D-11 OVMax= 7.11D-07
Cycle 12 Pass 1 IDiag 1:
E= -472.347252060112 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.33D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -472.347252060112 IErMin=12 ErrMin= 1.33D-07
ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 2.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04
Coeff-Com: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01
Coeff: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04
Coeff: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.73D-08 MaxDP=1.57D-07 DE=-2.05D-12 OVMax= 2.95D-07
Cycle 13 Pass 1 IDiag 1:
E= -472.347252060113 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 9.42D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -472.347252060113 IErMin=13 ErrMin= 9.42D-08
ErrMax= 9.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 1.25D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04
Coeff-Com: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01
Coeff-Com: 0.251D+01
Coeff: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04
Coeff: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01
Coeff: 0.251D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=2.58D-08 MaxDP=2.40D-07 DE=-1.36D-12 OVMax= 5.03D-07
Cycle 14 Pass 1 IDiag 1:
E= -472.347252060114 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.76D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -472.347252060114 IErMin=14 ErrMin= 2.76D-08
ErrMax= 2.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 6.15D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04
Coeff-Com: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00
Coeff-Com: -0.119D+00 0.136D+01
Coeff: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04
Coeff: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00
Coeff: -0.119D+00 0.136D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.16D-08 MaxDP=1.11D-07 DE=-9.09D-13 OVMax= 2.05D-07
Cycle 15 Pass 1 IDiag 1:
E= -472.347252060114 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.47D-09 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=14 EnMin= -472.347252060114 IErMin=15 ErrMin= 1.47D-09
ErrMax= 1.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-16 BMatP= 5.68D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.740D-08-0.226D-07 0.684D-09 0.154D-06 0.855D-06 0.242D-05
Coeff-Com: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00
Coeff-Com: -0.140D+00-0.117D+00 0.114D+01
Coeff: 0.740D-08-0.226D-07 0.684D-09 0.154D-06 0.855D-06 0.242D-05
Coeff: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00
Coeff: -0.140D+00-0.117D+00 0.114D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=6.75D-10 MaxDP=7.28D-09 DE= 4.55D-13 OVMax= 1.08D-08
SCF Done: E(ROHF) = -472.347252060 A.U. after 15 cycles
NFock= 15 Conv=0.67D-09 -V/T= 2.0005
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 4.721263864371D+02 PE=-1.214306520451D+03 EE= 2.245804633349D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Fri Apr 5 16:46:37 2019, MaxMem= 33554432 cpu: 0.5
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
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 7.00D-06
Largest core mixing into a valence orbital is 5.50D-06
Largest valence mixing into a core orbital is 7.45D-06
Largest core mixing into a valence orbital is 5.87D-06
Range of M.O.s used for correlation: 2 50
NBasis= 50 NAE= 13 NBE= 11 NFC= 1 NFV= 0
NROrb= 49 NOA= 12 NOB= 10 NVA= 37 NVB= 39
Singles contribution to E2= -0.7865690339D-02
Leave Link 801 at Fri Apr 5 16:46:37 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= 12 LenV= 33323935
LASXX= 148632 LTotXX= 148632 LenRXX= 148632
LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180
NonZer= 920808 LenScr= 1966080 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2987892
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 12.
(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= 33323935
LASXX= 129815 LTotXX= 129815 LenRXX= 727650
LTotAB= 83511 MaxLAS= 727650 LenRXY= 83511
NonZer= 767340 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2384025
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 = 0.1554315951D-01 E2= -0.4753360767D-01
alpha-beta T2 = 0.8523735063D-01 E2= -0.2421102270D+00
beta-beta T2 = 0.2479587116D-01 E2= -0.5272807008D-01
ANorm= 0.1063785515D+01
E2 = -0.3502375951D+00 EUMP2 = -0.47269748965517D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.47234725206D+03 E(PMP2)= -0.47269748966D+03
Leave Link 804 at Fri Apr 5 16:46:39 2019, MaxMem= 33554432 cpu: 1.4
(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= 352
NAB= 120 NAA= 66 NBB= 45.
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
MP4(R+Q)= -0.25593324D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 9.9018614D-02 conv= 1.00D-05.
RLE energy= -0.3433896104
E3= 0.93580491D-02 EROMP3= -0.47268813161D+03
E4(SDQ)= -0.12516401D-01 ROMP4(SDQ)= -0.47270064801D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.34324204 E(Corr)= -472.69049410
NORM(A)= 0.10604307D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 5.8805386D-01 conv= 1.00D-05.
RLE energy= -0.3412710857
DE(Corr)= -0.33308738 E(CORR)= -472.68033944 Delta= 1.02D-02
NORM(A)= 0.10592516D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 4.5077573D-01 conv= 1.00D-05.
RLE energy= -0.3454227862
DE(Corr)= -0.33653896 E(CORR)= -472.68379102 Delta=-3.45D-03
NORM(A)= 0.10619528D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 2.8948321D-01 conv= 1.00D-05.
RLE energy= -0.3500211948
DE(Corr)= -0.34087671 E(CORR)= -472.68812877 Delta=-4.34D-03
NORM(A)= 0.10716352D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 1.0724649D-01 conv= 1.00D-05.
RLE energy= -0.3493598442
DE(Corr)= -0.35194667 E(CORR)= -472.69919873 Delta=-1.11D-02
NORM(A)= 0.10696967D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 1.6663148D-02 conv= 1.00D-05.
RLE energy= -0.3494276521
DE(Corr)= -0.34898354 E(CORR)= -472.69623560 Delta= 2.96D-03
NORM(A)= 0.10706465D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 4.0775994D-03 conv= 1.00D-05.
RLE energy= -0.3493985340
DE(Corr)= -0.34942000 E(CORR)= -472.69667206 Delta=-4.36D-04
NORM(A)= 0.10707526D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 2.1172024D-03 conv= 1.00D-05.
RLE energy= -0.3494116541
DE(Corr)= -0.34942225 E(CORR)= -472.69667431 Delta=-2.25D-06
NORM(A)= 0.10707627D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 7.2869130D-04 conv= 1.00D-05.
RLE energy= -0.3494120730
DE(Corr)= -0.34940669 E(CORR)= -472.69665875 Delta= 1.56D-05
NORM(A)= 0.10707699D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 2.1135364D-04 conv= 1.00D-05.
RLE energy= -0.3494078357
DE(Corr)= -0.34941053 E(CORR)= -472.69666259 Delta=-3.84D-06
NORM(A)= 0.10707656D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 7.4598920D-05 conv= 1.00D-05.
RLE energy= -0.3494096520
DE(Corr)= -0.34940950 E(CORR)= -472.69666156 Delta= 1.03D-06
NORM(A)= 0.10707662D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 2.4296221D-05 conv= 1.00D-05.
RLE energy= -0.3494094503
DE(Corr)= -0.34940946 E(CORR)= -472.69666152 Delta= 3.68D-08
NORM(A)= 0.10707664D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 1.1908856D-05 conv= 1.00D-05.
RLE energy= -0.3494097541
DE(Corr)= -0.34940965 E(CORR)= -472.69666171 Delta=-1.88D-07
NORM(A)= 0.10707668D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 352
NAB= 120 NAA= 66 NBB= 45.
Norm of the A-vectors is 5.5232444D-06 conv= 1.00D-05.
RLE energy= -0.3494097157
DE(Corr)= -0.34940966 E(CORR)= -472.69666172 Delta=-9.47D-09
NORM(A)= 0.10707671D+01
CI/CC converged in 14 iterations to DelEn=-9.47D-09 Conv= 1.00D-07 ErrA1= 5.52D-06 Conv= 1.00D-05
Largest amplitude= 6.81D-02
Time for triples= 31.75 seconds.
T4(CCSD)= -0.15015204D-01
T5(CCSD)= 0.10931506D-02
CCSD(T)= -0.47271058377D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 16:48:56 2019, MaxMem= 33554432 cpu: 43.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
The electronic state is 3-SG.
Alpha occ. eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008
Alpha occ. eigenvalues -- -6.75946 -1.43548 -0.95385 -0.64933 -0.64933
Alpha occ. eigenvalues -- -0.63008 -0.41569 -0.41569
Alpha virt. eigenvalues -- 0.07070 0.09228 0.10299 0.10299 0.19956
Alpha virt. eigenvalues -- 0.23513 0.24548 0.24548 0.31852 0.31852
Alpha virt. eigenvalues -- 0.40314 0.44364 0.44364 0.61097 0.74111
Alpha virt. eigenvalues -- 0.74111 0.77651 0.94403 1.00882 1.00882
Alpha virt. eigenvalues -- 1.01039 1.01039 1.04654 1.04654 1.26972
Alpha virt. eigenvalues -- 1.29416 1.29416 1.51346 1.55352 1.55352
Alpha virt. eigenvalues -- 1.73211 2.84130 3.54173 3.54173 3.63892
Alpha virt. eigenvalues -- 3.63892 3.69014
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008
1 1 O 1S 0.00001 0.99735 -0.00013 0.00052 0.00000
2 2S 0.00002 0.01613 0.00056 -0.00075 0.00000
3 3S 0.00001 -0.00873 0.00063 -0.00025 0.00000
4 4S 0.00028 -0.00294 0.00573 -0.00075 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00011
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00002 0.00170 0.00017 -0.00111 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00006 -0.00400 -0.00133 0.00031 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00012
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00012 -0.00079 0.00259 -0.00017 0.00000
14 8D 0 -0.00003 0.00011 -0.00005 -0.00060 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
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 -0.00009 -0.00113 -0.00192 0.00041 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
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 1.00127 0.00000 -0.27493 -0.00191 0.00000
25 2S -0.00444 -0.00016 1.03661 0.00692 0.00000
26 3S 0.00096 -0.00015 0.03756 -0.00176 0.00000
27 4S -0.00079 0.00558 -0.01826 0.00061 0.00000
28 5S -0.00002 0.00160 -0.00038 0.00053 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.99659
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ -0.00005 0.00011 -0.00592 0.99625 0.00000
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33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ -0.00009 -0.00131 -0.00334 0.01139 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00040
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00016 -0.00420 0.00381 -0.00113 0.00000
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39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00004 -0.00014 0.00077 -0.00008 0.00000
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O O O O O
Eigenvalues -- -6.75946 -1.43548 -0.95385 -0.64933 -0.64933
1 1 O 1S 0.00000 -0.19647 0.10462 0.03955 0.00000
2 2S 0.00000 0.40725 -0.23676 -0.09701 0.00000
3 3S 0.00000 0.47678 -0.31899 -0.14003 0.00000
4 4S 0.00000 0.06934 -0.04344 -0.05158 0.00000
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6 5PY 0.00011 0.00000 0.00000 0.00000 0.00000
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9 6PY -0.00003 0.00000 0.00000 0.00000 0.00000
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12 7PY 0.00012 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00259 -0.00216 0.00637 0.00000
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25 2S 0.00000 -0.11680 -0.24671 0.08525 0.00000
26 3S 0.00000 0.21590 0.46729 -0.13636 0.00000
27 4S 0.00000 0.05476 0.44129 -0.28675 0.00000
28 5S 0.00000 -0.04133 0.00892 -0.03913 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.14167
30 6PY 0.99659 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.07927 -0.02306 0.18413 0.00000
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33 7PY 0.01025 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 -0.14242 0.04929 -0.42180 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.18606
36 8PY -0.00040 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.03694 0.04979 -0.17422 0.00000
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39 9PY 0.00004 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.01206 -0.00198 0.00552 0.00000
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O O O V V
Eigenvalues -- -0.63008 -0.41569 -0.41569 0.07070 0.09228
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5 5PX 0.00000 -0.38157 0.00000 0.00000 0.00000
6 5PY 0.50484 0.00000 -0.38157 0.00000 0.00000
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8 6PX 0.00000 -0.31484 0.00000 0.00000 0.00000
9 6PY 0.37069 0.00000 -0.31484 0.00000 0.00000
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11 7PX 0.00000 -0.09225 0.00000 0.00000 0.00000
12 7PY 0.04758 0.00000 -0.09225 0.00000 0.00000
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14 8D 0 0.00000 0.00000 0.00000 0.00062 0.00137
15 8D+1 0.00000 -0.00016 0.00000 0.00000 0.00000
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26 3S 0.00000 0.00000 0.00000 -0.02036 -0.12469
27 4S 0.00000 0.00000 0.00000 -0.48472 -0.17269
28 5S 0.00000 0.00000 0.00000 -1.26424 3.03854
29 6PX 0.00000 -0.22503 0.00000 0.00000 0.00000
30 6PY -0.14167 0.00000 -0.22503 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.03374 0.03823
32 7PX 0.00000 0.55532 0.00000 0.00000 0.00000
33 7PY 0.32089 0.00000 0.55532 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.08749 -0.07893
35 8PX 0.00000 0.49910 0.00000 0.00000 0.00000
36 8PY 0.18606 0.00000 0.49910 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.35500 -0.82418
38 9PX 0.00000 0.05288 0.00000 0.00000 0.00000
39 9PY -0.00745 0.00000 0.05288 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 1.53537 -0.22845
41 10D 0 0.00000 0.00000 0.00000 0.07454 0.01706
42 10D+1 0.00000 0.06994 0.00000 0.00000 0.00000
43 10D-1 -0.06398 0.00000 0.06994 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 -- 0.10299 0.10299 0.19956 0.23513 0.24548
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2 2S 0.00000 0.00000 -0.06945 -0.10638 0.00000
3 3S 0.00000 0.00000 -0.00934 -0.38069 0.00000
4 4S 0.00000 0.00000 2.47227 1.46958 0.00000
5 5PX 0.00000 -0.00462 0.00000 0.00000 -0.16495
6 5PY -0.00462 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.22462 -0.16611 0.00000
8 6PX 0.00000 0.03673 0.00000 0.00000 -0.32132
9 6PY 0.03673 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.00731 -0.02663 0.00000
11 7PX 0.00000 -0.35412 0.00000 0.00000 1.81652
12 7PY -0.35412 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 1.67483 -1.02453 0.00000
14 8D 0 0.00000 0.00000 -0.01882 0.01099 0.00000
15 8D+1 0.00000 -0.00402 0.00000 0.00000 -0.02020
16 8D-1 -0.00402 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 0.10864 -0.02482 0.00000
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21 9D-1 -0.00262 0.00000 0.00000 0.00000 0.00000
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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 0.00000 0.05907 -0.09141 0.00000
26 3S 0.00000 0.00000 0.14545 0.11111 0.00000
27 4S 0.00000 0.00000 -1.28468 0.84299 0.00000
28 5S 0.00000 0.00000 -1.54790 -1.17988 0.00000
29 6PX 0.00000 0.06274 0.00000 0.00000 0.00360
30 6PY 0.06274 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.06764 0.09563 0.00000
32 7PX 0.00000 -0.13328 0.00000 0.00000 0.01111
33 7PY -0.13328 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.12676 -0.22896 0.00000
35 8PX 0.00000 -0.42955 0.00000 0.00000 -0.28420
36 8PY -0.42955 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.24569 -0.41877 0.00000
38 9PX 0.00000 1.41252 0.00000 0.00000 -0.89573
39 9PY 1.41252 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.57718 1.35230 0.00000
41 10D 0 0.00000 0.00000 -0.18497 -0.09372 0.00000
42 10D+1 0.00000 0.02092 0.00000 0.00000 -0.00890
43 10D-1 0.02092 0.00000 0.00000 0.00000 0.00000
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48 11D-1 -0.04220 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
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V V V V V
Eigenvalues -- 0.24548 0.31852 0.31852 0.40314 0.44364
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2 2S 0.00000 0.00000 0.00000 -0.08992 0.00000
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4 4S 0.00000 0.00000 0.00000 6.64425 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.16495 0.00000 0.00000 0.00000 0.17445
7 5PZ 0.00000 0.00000 0.00000 0.17148 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY -0.32132 0.00000 0.00000 0.00000 0.51002
10 6PZ 0.00000 0.00000 0.00000 0.89980 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 1.81652 0.00000 0.00000 0.00000 0.67465
13 7PZ 0.00000 0.00000 0.00000 1.84195 0.00000
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16 8D-1 -0.02020 0.00000 0.00000 0.00000 -0.02543
17 8D+2 0.00000 0.00000 0.01204 0.00000 0.00000
18 8D-2 0.00000 0.01204 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00958 0.00000 0.00000
23 9D-2 0.00000 0.00958 0.00000 0.00000 0.00000
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25 2S 0.00000 0.00000 0.00000 0.13146 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00380 0.00000
27 4S 0.00000 0.00000 0.00000 -2.27157 0.00000
28 5S 0.00000 0.00000 0.00000 -3.92034 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY 0.00360 0.00000 0.00000 0.00000 0.04989
31 6PZ 0.00000 0.00000 0.00000 -0.05162 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.01111 0.00000 0.00000 0.00000 -0.16044
34 7PZ 0.00000 0.00000 0.00000 0.16673 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY -0.28420 0.00000 0.00000 0.00000 -0.20863
37 8PZ 0.00000 0.00000 0.00000 1.97115 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY -0.89573 0.00000 0.00000 0.00000 -0.48632
40 9PZ 0.00000 0.00000 0.00000 1.06166 0.00000
41 10D 0 0.00000 0.00000 0.00000 -0.02099 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 -0.00890 0.00000 0.00000 0.00000 0.15694
44 10D+2 0.00000 0.00000 0.13267 0.00000 0.00000
45 10D-2 0.00000 0.13267 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 -0.15291 0.00000
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48 11D-1 0.17653 0.00000 0.00000 0.00000 1.27040
49 11D+2 0.00000 0.00000 0.91315 0.00000 0.00000
50 11D-2 0.00000 0.91315 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.44364 0.61097 0.74111 0.74111 0.77651
1 1 O 1S 0.00000 -0.07515 0.00000 0.00000 -0.00323
2 2S 0.00000 0.01537 0.00000 0.00000 -0.17303
3 3S 0.00000 1.94957 0.00000 0.00000 0.84461
4 4S 0.00000 2.68172 0.00000 0.00000 2.31381
5 5PX 0.17445 0.00000 -0.02986 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.02986 0.00000
7 5PZ 0.00000 0.23892 0.00000 0.00000 -0.16165
8 6PX 0.51002 0.00000 -0.31172 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.31172 0.00000
10 6PZ 0.00000 0.92819 0.00000 0.00000 0.52778
11 7PX 0.67465 0.00000 -0.35218 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.35218 0.00000
13 7PZ 0.00000 -0.02374 0.00000 0.00000 0.93943
14 8D 0 0.00000 0.01121 0.00000 0.00000 0.01918
15 8D+1 -0.02543 0.00000 0.01072 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.01072 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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20 9D+1 0.07271 0.00000 -0.26861 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
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25 2S 0.00000 0.11371 0.00000 0.00000 -0.01909
26 3S 0.00000 -0.28798 0.00000 0.00000 -0.33803
27 4S 0.00000 -0.85386 0.00000 0.00000 -0.89877
28 5S 0.00000 -2.17069 0.00000 0.00000 -1.67955
29 6PX 0.04989 0.00000 0.28649 0.00000 0.00000
30 6PY 0.00000 0.00000 0.00000 0.28649 0.00000
31 6PZ 0.00000 -0.07735 0.00000 0.00000 0.27813
32 7PX -0.16044 0.00000 -1.22680 0.00000 0.00000
33 7PY 0.00000 0.00000 0.00000 -1.22680 0.00000
34 7PZ 0.00000 0.13490 0.00000 0.00000 -1.02393
35 8PX -0.20863 0.00000 1.83883 0.00000 0.00000
36 8PY 0.00000 0.00000 0.00000 1.83883 0.00000
37 8PZ 0.00000 2.30354 0.00000 0.00000 2.48734
38 9PX -0.48632 0.00000 -0.41726 0.00000 0.00000
39 9PY 0.00000 0.00000 0.00000 -0.41726 0.00000
40 9PZ 0.00000 0.68823 0.00000 0.00000 -0.20122
41 10D 0 0.00000 0.09138 0.00000 0.00000 -0.33187
42 10D+1 0.15694 0.00000 -0.03429 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 -0.03429 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 -1.94239 0.00000 0.00000 -0.15587
47 11D+1 1.27040 0.00000 -0.40210 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 -0.40210 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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V V V V V
Eigenvalues -- 0.94403 1.00882 1.00882 1.01039 1.01039
1 1 O 1S 0.01871 0.00000 0.00000 0.00000 0.00000
2 2S 0.04894 0.00000 0.00000 0.00000 0.00000
3 3S -0.92745 0.00000 0.00000 0.00000 0.00000
4 4S -3.65646 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.02554 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.02554
7 5PZ -0.09512 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.14386 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.14386
10 6PZ -0.60647 0.00000 0.00000 0.00000 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.80334
13 7PZ -1.46537 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00527
17 8D+2 0.00000 -0.02286 0.00000 0.00000 0.00000
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25 2S -0.36051 0.00000 0.00000 0.00000 0.00000
26 3S -1.79934 0.00000 0.00000 0.00000 0.00000
27 4S 4.66350 0.00000 0.00000 0.00000 0.00000
28 5S 1.33757 0.00000 0.00000 0.00000 0.00000
29 6PX 0.00000 0.00000 0.00000 0.05449 0.00000
30 6PY 0.00000 0.00000 0.00000 0.00000 0.05449
31 6PZ 0.02282 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 -0.24398 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.24398
34 7PZ -0.22915 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 -0.32148 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.32148
37 8PZ -1.75341 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 -0.42782 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.42782
40 9PZ -0.44838 0.00000 0.00000 0.00000 0.00000
41 10D 0 -0.20361 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 -0.85049 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.85049
44 10D+2 0.00000 0.40335 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.40335 0.00000 0.00000
46 11D 0 0.80946 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 1.16719 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 1.16719
49 11D+2 0.00000 -0.62088 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 -0.62088 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.04654 1.04654 1.26972 1.29416 1.29416
1 1 O 1S 0.00000 0.00000 0.08203 0.00000 0.00000
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3 3S 0.00000 0.00000 -1.67694 0.00000 0.00000
4 4S 0.00000 0.00000 -3.78784 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.59581
6 5PY 0.00000 0.00000 0.00000 0.59581 0.00000
7 5PZ 0.00000 0.00000 0.02263 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.63791
9 6PY 0.00000 0.00000 0.00000 -0.63791 0.00000
10 6PZ 0.00000 0.00000 -1.93715 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.40824
12 7PY 0.00000 0.00000 0.00000 0.40824 0.00000
13 7PZ 0.00000 0.00000 -1.02931 0.00000 0.00000
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17 8D+2 0.01323 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 -0.36355 0.00000 0.00000 0.00000
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26 3S 0.00000 0.00000 -1.64123 0.00000 0.00000
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28 5S 0.00000 0.00000 1.54804 0.00000 0.00000
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30 6PY 0.00000 0.00000 0.00000 0.05211 0.00000
31 6PZ 0.00000 0.00000 0.04157 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.25732
33 7PY 0.00000 0.00000 0.00000 -0.25732 0.00000
34 7PZ 0.00000 0.00000 -0.17034 0.00000 0.00000
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36 8PY 0.00000 0.00000 0.00000 -0.12381 0.00000
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50 11D-2 0.00000 -0.64165 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 1.51346 1.55352 1.55352 1.73211 2.84130
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2 2S -0.07604 0.00000 0.00000 0.78850 -2.22553
3 3S 0.58916 0.00000 0.00000 -1.06207 5.38209
4 4S 1.81897 0.00000 0.00000 3.06802 3.37194
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6 5PY 0.00000 -0.80794 0.00000 0.00000 0.00000
7 5PZ -0.75263 0.00000 0.00000 -0.64030 -0.46761
8 6PX 0.00000 0.00000 1.58042 0.00000 0.00000
9 6PY 0.00000 1.58042 0.00000 0.00000 0.00000
10 6PZ 0.53332 0.00000 0.00000 2.01703 3.61754
11 7PX 0.00000 0.00000 -0.20101 0.00000 0.00000
12 7PY 0.00000 -0.20101 0.00000 0.00000 0.00000
13 7PZ -0.03729 0.00000 0.00000 0.60053 0.94775
14 8D 0 0.05332 0.00000 0.00000 -0.05575 -0.21870
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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 -0.93833 0.00000 0.00000 1.27118 1.45660
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 2S 0.25894 0.00000 0.00000 -0.24172 0.08548
26 3S 1.13714 0.00000 0.00000 -1.04706 -0.14398
27 4S -1.32913 0.00000 0.00000 -1.01274 -4.91837
28 5S -1.17507 0.00000 0.00000 -1.39897 -1.56755
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30 6PY 0.00000 0.06080 0.00000 0.00000 0.00000
31 6PZ 0.15470 0.00000 0.00000 -0.12310 -0.17879
32 7PX 0.00000 0.00000 -0.29061 0.00000 0.00000
33 7PY 0.00000 -0.29061 0.00000 0.00000 0.00000
34 7PZ -0.91461 0.00000 0.00000 1.13682 1.60461
35 8PX 0.00000 0.00000 -0.66776 0.00000 0.00000
36 8PY 0.00000 -0.66776 0.00000 0.00000 0.00000
37 8PZ 1.58538 0.00000 0.00000 0.25987 3.20856
38 9PX 0.00000 0.00000 0.17513 0.00000 0.00000
39 9PY 0.00000 0.17513 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
V V V V V
Eigenvalues -- 3.54173 3.54173 3.63892 3.63892 3.69014
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02637
2 2S 0.00000 0.00000 0.00000 0.00000 -0.43749
3 3S 0.00000 0.00000 0.00000 0.00000 1.28920
4 4S 0.00000 0.00000 0.00000 0.00000 0.03943
5 5PX 0.00000 0.00000 0.00000 0.04908 0.00000
6 5PY 0.00000 0.00000 0.04908 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00703
8 6PX 0.00000 0.00000 0.00000 -0.27806 0.00000
9 6PY 0.00000 0.00000 -0.27806 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.67368
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12 7PY 0.00000 0.00000 -0.29549 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.15339
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.20966
15 8D+1 0.00000 0.00000 0.00000 1.21592 0.00000
16 8D-1 0.00000 0.00000 1.21592 0.00000 0.00000
17 8D+2 1.17516 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 1.17516 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.46073
20 9D+1 0.00000 0.00000 0.00000 -0.88272 0.00000
21 9D-1 0.00000 0.00000 -0.88272 0.00000 0.00000
22 9D+2 -0.62647 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 -0.62647 0.00000 0.00000 0.00000
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25 2S 0.00000 0.00000 0.00000 0.00000 0.13309
26 3S 0.00000 0.00000 0.00000 0.00000 0.05394
27 4S 0.00000 0.00000 0.00000 0.00000 -0.68661
28 5S 0.00000 0.00000 0.00000 0.00000 -0.02007
29 6PX 0.00000 0.00000 0.00000 0.00161 0.00000
30 6PY 0.00000 0.00000 0.00161 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.00000 -0.10613
32 7PX 0.00000 0.00000 0.00000 0.06859 0.00000
33 7PY 0.00000 0.00000 0.06859 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.40519
35 8PX 0.00000 0.00000 0.00000 0.40347 0.00000
36 8PY 0.00000 0.00000 0.40347 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.56964
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39 9PY 0.00000 0.00000 0.08311 0.00000 0.00000
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49 11D+2 0.12626 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.12626 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04581
2 2S -0.09253 0.23158
3 3S -0.14129 0.28314 0.34876
4 4S -0.02314 0.04348 0.05417 0.00940
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9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 2S 0.00022 0.00315 0.01173 0.00416 0.00000
26 3S 0.00092 -0.00946 -0.02700 0.00192 0.00000
27 4S 0.02964 -0.05428 -0.07457 -0.00070 0.00000
28 5S 0.00910 -0.01512 -0.01709 -0.00124 0.00000
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11 7PX 0.01077
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16 8D-1 0.00041
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26 3S 0.28499
27 4S 0.25645 0.28033
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43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00708
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 -0.00968 -0.00067 0.00213 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 -0.00885 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00885
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 1.03327
32 7PX 0.00000 0.41146
33 7PY 0.00000 0.00000 0.41146
34 7PZ -0.07872 0.00000 0.00000 0.20077
35 8PX 0.00000 0.33686 0.00000 0.00000 0.28372
36 8PY 0.00000 0.00000 0.33686 0.00000 0.00000
37 8PZ -0.03145 0.00000 0.00000 0.07066 0.00000
38 9PX 0.00000 0.02697 0.00000 0.00000 0.02500
39 9PY 0.00000 0.00000 0.02697 0.00000 0.00000
40 9PZ 0.00194 0.00000 0.00000 -0.00415 0.00000
41 10D 0 0.01853 0.00000 0.00000 -0.04249 0.00000
42 10D+1 0.00000 0.01830 0.00000 0.00000 0.02300
43 10D-1 0.00000 0.00000 0.01830 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 -0.00570 0.00000 0.00000 0.01307 0.00000
47 11D+1 0.00000 0.02224 0.00000 0.00000 0.01884
48 11D-1 0.00000 0.00000 0.02224 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 0.28372
37 8PZ 0.00000 0.03423
38 9PX 0.00000 0.00000 0.00285
39 9PY 0.02500 0.00000 0.00000 0.00285
40 9PZ 0.00000 -0.00061 0.00000 0.00000 0.00018
41 10D 0 0.00000 -0.01222 0.00000 0.00000 0.00112
42 10D+1 0.00000 0.00000 0.00418 0.00000 0.00000
43 10D-1 0.02300 0.00000 0.00000 0.00418 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 0.00179 0.00000 0.00000 -0.00051
47 11D+1 0.00000 0.00000 0.00169 0.00000 0.00000
48 11D-1 0.01884 0.00000 0.00000 0.00169 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 0.00981
42 10D+1 0.00000 0.00899
43 10D-1 0.00000 0.00000 0.00899
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 -0.00360 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00163 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00163 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 0.00172
47 11D+1 0.00000 0.00125
48 11D-1 0.00000 0.00000 0.00125
49 11D+2 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04581
2 2S -0.09253 0.23158
3 3S -0.14129 0.28314 0.34876
4 4S -0.02314 0.04348 0.05417 0.00940
5 5PX 0.00000 0.00000 0.00000 0.00000 0.25486
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.02007 -0.04938 -0.07926 -0.02515 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18714
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00201 -0.01906 -0.03451 -0.01379 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02402
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00127 0.00094 0.00104 -0.00004 0.00000
14 8D 0 -0.00106 0.00191 0.00124 -0.00038 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01028
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 -0.00212 0.00178 0.00161 -0.00010 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02130
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 -0.00018 -0.00072 -0.00317 -0.00086 0.00000
25 2S 0.00022 0.00315 0.01173 0.00416 0.00000
26 3S 0.00092 -0.00946 -0.02700 0.00192 0.00000
27 4S 0.02964 -0.05428 -0.07457 -0.00070 0.00000
28 5S 0.00910 -0.01512 -0.01709 -0.00124 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.07141
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ -0.01008 0.01913 0.01911 -0.00378 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.16200
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.01516 -0.02878 -0.02455 0.00971 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.09393
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ -0.01313 0.02009 0.02617 0.00942 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00376
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ -0.00250 0.00484 0.00561 0.00064 0.00000
41 10D 0 -0.00693 0.01414 0.01431 -0.00048 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03230
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 0.00632 -0.00930 -0.00993 -0.00084 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00565
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 0.25486
7 5PZ 0.00000 0.27268
8 6PX 0.00000 0.00000 0.13741
9 6PY 0.18714 0.00000 0.00000 0.13741
10 6PZ 0.00000 0.16794 0.00000 0.00000 0.10449
11 7PX 0.00000 0.00000 0.01764 0.00000 0.00000
12 7PY 0.02402 0.00000 0.00000 0.01764 0.00000
13 7PZ 0.00000 0.00274 0.00000 0.00000 0.00184
14 8D 0 0.00000 0.01315 0.00000 0.00000 0.00820
15 8D+1 0.00000 0.00000 0.00755 0.00000 0.00000
16 8D-1 0.01028 0.00000 0.00000 0.00755 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 0.00729 0.00000 0.00000 0.00460
20 9D+1 0.00000 0.00000 0.01564 0.00000 0.00000
21 9D-1 0.02130 0.00000 0.00000 0.01564 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 0.00937 0.00000 0.00000 0.00454
25 2S 0.00000 -0.02938 0.00000 0.00000 -0.01381
26 3S 0.00000 0.06685 0.00000 0.00000 0.03036
27 4S 0.00000 -0.02664 0.00000 0.00000 -0.03023
28 5S 0.00000 -0.02076 0.00000 0.00000 -0.01401
29 6PX 0.00000 0.00000 -0.05255 0.00000 0.00000
30 6PY -0.07141 0.00000 0.00000 -0.05255 0.00000
31 6PZ 0.00000 0.08732 0.00000 0.00000 0.05829
32 7PX 0.00000 0.00000 0.11895 0.00000 0.00000
33 7PY 0.16200 0.00000 0.00000 0.11895 0.00000
34 7PZ 0.00000 -0.19877 0.00000 0.00000 -0.12978
35 8PX 0.00000 0.00000 0.06897 0.00000 0.00000
36 8PY 0.09393 0.00000 0.00000 0.06897 0.00000
37 8PZ 0.00000 -0.06434 0.00000 0.00000 -0.04206
38 9PX 0.00000 0.00000 -0.00276 0.00000 0.00000
39 9PY -0.00376 0.00000 0.00000 -0.00276 0.00000
40 9PZ 0.00000 0.00350 0.00000 0.00000 0.00243
41 10D 0 0.00000 0.04443 0.00000 0.00000 0.02890
42 10D+1 0.00000 0.00000 -0.02372 0.00000 0.00000
43 10D-1 -0.03230 0.00000 0.00000 -0.02372 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 -0.01588 0.00000 0.00000 -0.01019
47 11D+1 0.00000 0.00000 0.00415 0.00000 0.00000
48 11D-1 0.00565 0.00000 0.00000 0.00415 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 0.00226
12 7PY 0.00000 0.00226
13 7PZ 0.00000 0.00000 0.00006
14 8D 0 0.00000 0.00000 0.00014 0.00075
15 8D+1 0.00097 0.00000 0.00000 0.00000 0.00041
16 8D-1 0.00000 0.00097 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 0.00008 0.00043 0.00000
20 9D+1 0.00201 0.00000 0.00000 0.00000 0.00086
21 9D-1 0.00000 0.00201 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 -0.00079 0.00091 0.00000
25 2S 0.00000 0.00000 0.00346 -0.00316 0.00000
26 3S 0.00000 0.00000 -0.00122 0.00628 0.00000
27 4S 0.00000 0.00000 -0.00269 0.00055 0.00000
28 5S 0.00000 0.00000 -0.00038 -0.00130 0.00000
29 6PX -0.00662 0.00000 0.00000 0.00000 -0.00275
30 6PY 0.00000 -0.00662 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00125 0.00390 0.00000
32 7PX 0.01527 0.00000 0.00000 0.00000 0.00654
33 7PY 0.00000 0.01527 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.00317 -0.00972 0.00000
35 8PX 0.00885 0.00000 0.00000 0.00000 0.00379
36 8PY 0.00000 0.00885 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 -0.00111 -0.00214 0.00000
38 9PX -0.00035 0.00000 0.00000 0.00000 -0.00015
39 9PY 0.00000 -0.00035 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00007 0.00027 0.00000
41 10D 0 0.00000 0.00000 0.00067 0.00246 0.00000
42 10D+1 -0.00304 0.00000 0.00000 0.00000 -0.00130
43 10D-1 0.00000 -0.00304 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 -0.00020 -0.00106 0.00000
47 11D+1 0.00053 0.00000 0.00000 0.00000 0.00023
48 11D-1 0.00000 0.00053 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 0.00041
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 0.00025
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00178
21 9D-1 0.00086 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 0.00091 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00355 0.00000
26 3S 0.00000 0.00000 0.00000 0.00311 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00017 0.00000
28 5S 0.00000 0.00000 0.00000 -0.00079 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00606
30 6PY -0.00275 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.00308 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.01354
33 7PY 0.00654 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 -0.00570 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00785
36 8PY 0.00379 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 -0.00124 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00031
39 9PY -0.00015 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00017 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00145 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00270
43 10D-1 -0.00130 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 -0.00062 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00047
48 11D-1 0.00023 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 0.00178
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 1.08446
25 2S 0.00000 0.00000 0.00000 -0.31218 1.15639
26 3S 0.00000 0.00000 0.00000 0.03298 -0.11321
27 4S 0.00000 0.00000 0.00000 0.04261 -0.15863
28 5S 0.00000 0.00000 0.00000 0.00015 -0.00110
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY -0.00606 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.00321 0.01288
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.01354 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00848 -0.03486
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.00785 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00752 -0.02751
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY -0.00031 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 -0.00002 0.00035
41 10D 0 0.00000 0.00000 0.00000 -0.00012 0.00154
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 -0.00270 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 -0.00101 0.00295
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00047 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 0.28499
27 4S 0.25645 0.28033
28 5S 0.00057 0.01291 0.00332
29 6PX 0.00000 0.00000 0.00000 1.01327
30 6PY 0.00000 0.00000 0.00000 0.00000 1.01327
31 6PZ -0.02075 -0.05792 -0.01015 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 -0.03525 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.03525
34 7PZ 0.04965 0.13497 0.02284 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 -0.02676 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.02676
37 8PZ 0.05514 0.07386 0.00573 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00110 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00110
40 9PZ 0.00095 -0.00181 -0.00073 0.00000 0.00000
41 10D 0 0.00141 -0.01995 -0.00549 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00866 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00866
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 -0.00968 -0.00067 0.00213 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 -0.00129 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00129
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 1.03327
32 7PX 0.00000 0.10307
33 7PY 0.00000 0.00000 0.10307
34 7PZ -0.07872 0.00000 0.00000 0.20077
35 8PX 0.00000 0.05970 0.00000 0.00000 0.03462
36 8PY 0.00000 0.00000 0.05970 0.00000 0.00000
37 8PZ -0.03145 0.00000 0.00000 0.07066 0.00000
38 9PX 0.00000 -0.00239 0.00000 0.00000 -0.00139
39 9PY 0.00000 0.00000 -0.00239 0.00000 0.00000
40 9PZ 0.00194 0.00000 0.00000 -0.00415 0.00000
41 10D 0 0.01853 0.00000 0.00000 -0.04249 0.00000
42 10D+1 0.00000 -0.02054 0.00000 0.00000 -0.01191
43 10D-1 0.00000 0.00000 -0.02054 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 -0.00570 0.00000 0.00000 0.01307 0.00000
47 11D+1 0.00000 0.00359 0.00000 0.00000 0.00208
48 11D-1 0.00000 0.00000 0.00359 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 0.03462
37 8PZ 0.00000 0.03423
38 9PX 0.00000 0.00000 0.00006
39 9PY -0.00139 0.00000 0.00000 0.00006
40 9PZ 0.00000 -0.00061 0.00000 0.00000 0.00018
41 10D 0 0.00000 -0.01222 0.00000 0.00000 0.00112
42 10D+1 0.00000 0.00000 0.00048 0.00000 0.00000
43 10D-1 -0.01191 0.00000 0.00000 0.00048 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 0.00179 0.00000 0.00000 -0.00051
47 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000
48 11D-1 0.00208 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 0.00981
42 10D+1 0.00000 0.00409
43 10D-1 0.00000 0.00000 0.00409
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 -0.00360 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 -0.00072 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 -0.00072 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 0.00172
47 11D+1 0.00000 0.00013
48 11D-1 0.00000 0.00000 0.00013
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 O 1S 2.09162
2 2S -0.04167 0.46316
3 3S -0.05194 0.44861 0.69752
4 4S -0.00324 0.03374 0.07904 0.01879
5 5PX 0.00000 0.00000 0.00000 0.00000 0.65532
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 0.24783
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 0.01088
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
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 -0.00004 -0.00002 0.00000
25 2S 0.00000 0.00002 0.00120 0.00083 0.00000
26 3S 0.00002 -0.00187 -0.01390 0.00147 0.00000
27 4S 0.00200 -0.02149 -0.06028 -0.00085 0.00000
28 5S 0.00061 -0.00596 -0.01418 -0.00187 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 -0.00021 -0.00138 0.00015 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00512
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ -0.00072 0.01028 0.01571 -0.00353 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00026
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00193 -0.01530 -0.03158 -0.00901 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00144
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00017 -0.00190 -0.00434 -0.00072 0.00000
41 10D 0 -0.00074 0.00801 0.00827 -0.00006 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.01201
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 0.00117 -0.00781 -0.01008 -0.00034 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00030
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 0.65532
7 5PZ 0.00000 0.54536
8 6PX 0.00000 0.00000 0.37394
9 6PY 0.24783 0.00000 0.00000 0.37394
10 6PZ 0.00000 0.16836 0.00000 0.00000 0.20898
11 7PX 0.00000 0.00000 0.03671 0.00000 0.00000
12 7PY 0.01088 0.00000 0.00000 0.03671 0.00000
13 7PZ 0.00000 0.00072 0.00000 0.00000 0.00210
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 0.00000 0.00000 0.00000 0.00020
25 2S 0.00000 -0.00038 0.00000 0.00000 -0.00429
26 3S 0.00000 0.01610 0.00000 0.00000 0.02833
27 4S 0.00000 -0.00611 0.00000 0.00000 -0.02763
28 5S 0.00000 -0.00167 0.00000 0.00000 -0.00567
29 6PX 0.00000 0.00000 -0.00086 0.00000 0.00000
30 6PY -0.00007 0.00000 0.00000 -0.00086 0.00000
31 6PZ 0.00000 -0.00206 0.00000 0.00000 -0.00866
32 7PX 0.00000 0.00000 0.01371 0.00000 0.00000
33 7PY 0.00512 0.00000 0.00000 0.01371 0.00000
34 7PZ 0.00000 0.07958 0.00000 0.00000 0.10255
35 8PX 0.00000 0.00000 -0.00794 0.00000 0.00000
36 8PY -0.00026 0.00000 0.00000 -0.00794 0.00000
37 8PZ 0.00000 0.01315 0.00000 0.00000 0.01704
38 9PX 0.00000 0.00000 -0.00605 0.00000 0.00000
39 9PY -0.00144 0.00000 0.00000 -0.00605 0.00000
40 9PZ 0.00000 0.00014 0.00000 0.00000 0.00059
41 10D 0 0.00000 0.02298 0.00000 0.00000 0.00854
42 10D+1 0.00000 0.00000 0.02229 0.00000 0.00000
43 10D-1 0.01201 0.00000 0.00000 0.02229 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 -0.00053 0.00000 0.00000 0.00297
47 11D+1 0.00000 0.00000 0.00133 0.00000 0.00000
48 11D-1 0.00030 0.00000 0.00000 0.00133 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 0.01304
12 7PY 0.00000 0.01304
13 7PZ 0.00000 0.00000 0.00012
14 8D 0 0.00000 0.00000 0.00000 0.00150
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00083
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 0.00044 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00089
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 -0.00003 0.00000 0.00000
25 2S 0.00000 0.00000 0.00098 -0.00008 0.00000
26 3S 0.00000 0.00000 -0.00116 0.00148 0.00000
27 4S 0.00000 0.00000 -0.00334 0.00006 0.00000
28 5S 0.00000 0.00000 -0.00037 -0.00002 0.00000
29 6PX 0.00017 0.00000 0.00000 0.00000 -0.00002
30 6PY 0.00000 0.00017 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.00018 0.00000
32 7PX -0.00442 0.00000 0.00000 0.00000 0.00112
33 7PY 0.00000 -0.00442 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.00005 0.00340 0.00000
35 8PX -0.01673 0.00000 0.00000 0.00000 0.00053
36 8PY 0.00000 -0.01673 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 -0.00034 0.00000 0.00000
38 9PX -0.00417 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00000 -0.00417 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000
41 10D 0 0.00000 0.00000 -0.00009 0.00083 0.00000
42 10D+1 0.00136 0.00000 0.00000 0.00000 0.00054
43 10D-1 0.00000 0.00136 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 0.00011 0.00005 0.00000
47 11D+1 0.00079 0.00000 0.00000 0.00000 -0.00004
48 11D-1 0.00000 0.00079 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 0.00083
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 0.00050
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00388
21 9D-1 0.00089 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 0.00006 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00154 0.00000
26 3S 0.00000 0.00000 0.00000 0.00252 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00008 0.00000
28 5S 0.00000 0.00000 0.00000 -0.00007 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00049
30 6PY -0.00002 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.00058 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00645
33 7PY 0.00112 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00291 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00240
36 8PY 0.00053 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00012
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00002 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00006 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00279
43 10D-1 0.00054 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 -0.00008
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
21 22 23 24 25
21 9D-1 0.00388
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 2.16892
25 2S 0.00000 0.00000 0.00000 -0.16967 2.31278
26 3S 0.00000 0.00000 0.00000 -0.00302 -0.03882
27 4S 0.00000 0.00000 0.00000 0.00370 -0.09423
28 5S 0.00000 0.00000 0.00000 0.00001 -0.00030
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY -0.00049 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 0.00645 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 0.00240 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 -0.00012 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 0.00279 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 -0.00008 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 0.56997
27 4S 0.43441 0.56066
28 5S 0.00058 0.02056 0.00664
29 6PX 0.00000 0.00000 0.00000 2.07718
30 6PY 0.00000 0.00000 0.00000 0.00000 2.07718
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 -0.06480 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.06480
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 -0.01481 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.01481
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 -0.00020 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00020
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 2.06655
32 7PX 0.00000 0.51453
33 7PY 0.00000 0.00000 0.51453
34 7PZ -0.05220 0.00000 0.00000 0.40155
35 8PX 0.00000 0.24778 0.00000 0.00000 0.31834
36 8PY 0.00000 0.00000 0.24778 0.00000 0.00000
37 8PZ -0.00562 0.00000 0.00000 0.08830 0.00000
38 9PX 0.00000 0.00493 0.00000 0.00000 0.01481
39 9PY 0.00000 0.00000 0.00493 0.00000 0.00000
40 9PZ 0.00008 0.00000 0.00000 -0.00166 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 0.31834
37 8PZ 0.00000 0.06846
38 9PX 0.00000 0.00000 0.00291
39 9PY 0.01481 0.00000 0.00000 0.00291
40 9PZ 0.00000 -0.00077 0.00000 0.00000 0.00036
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 0.01962
42 10D+1 0.00000 0.01308
43 10D-1 0.00000 0.00000 0.01308
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 -0.00417 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00053 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00053 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 0.00343
47 11D+1 0.00000 0.00138
48 11D-1 0.00000 0.00000 0.00138
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 O 1S 1.99921 0.99961 0.99961 0.00000
2 2S 0.86761 0.43380 0.43380 0.00000
3 3S 1.06264 0.53132 0.53132 0.00000
4 4S 0.11440 0.05720 0.05720 0.00000
5 5PX 0.92971 0.55807 0.37163 0.18644
6 5PY 0.92971 0.55807 0.37163 0.18644
7 5PZ 0.83565 0.41783 0.41783 0.00000
8 6PX 0.68097 0.38218 0.29879 0.08339
9 6PY 0.68097 0.38218 0.29879 0.08339
10 6PZ 0.49342 0.24671 0.24671 0.00000
11 7PX 0.03763 0.01396 0.02366 -0.00970
12 7PY 0.03763 0.01396 0.02366 -0.00970
13 7PZ -0.00129 -0.00065 -0.00065 0.00000
14 8D 0 0.00749 0.00375 0.00375 0.00000
15 8D+1 0.00384 0.00192 0.00193 -0.00001
16 8D-1 0.00384 0.00192 0.00193 -0.00001
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 0.00415 0.00207 0.00207 0.00000
20 9D+1 0.01571 0.00501 0.01070 -0.00568
21 9D-1 0.01571 0.00501 0.01070 -0.00568
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 2.00010 1.00005 1.00005 0.00000
25 2S 2.00651 1.00325 1.00325 0.00000
26 3S 0.99612 0.49806 0.49806 0.00000
27 4S 0.80739 0.40370 0.40370 0.00000
28 5S -0.00170 -0.00085 -0.00085 0.00000
29 6PX 1.99611 0.99882 0.99729 0.00153
30 6PY 1.99611 0.99882 0.99729 0.00153
31 6PZ 1.99591 0.99795 0.99795 0.00000
32 7PX 0.72442 0.55404 0.17038 0.38366
33 7PY 0.72442 0.55404 0.17038 0.38366
34 7PZ 0.64612 0.32306 0.32306 0.00000
35 8PX 0.54413 0.42912 0.11501 0.31411
36 8PY 0.54413 0.42912 0.11501 0.31411
37 8PZ 0.12604 0.06302 0.06302 0.00000
38 9PX 0.01066 0.01317 -0.00251 0.01568
39 9PY 0.01066 0.01317 -0.00251 0.01568
40 9PZ -0.00796 -0.00398 -0.00398 0.00000
41 10D 0 0.06327 0.03163 0.03163 0.00000
42 10D+1 0.05260 0.03533 0.01727 0.01805
43 10D-1 0.05260 0.03533 0.01727 0.01805
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 -0.01507 -0.00753 -0.00753 0.00000
47 11D+1 0.00421 0.00837 -0.00415 0.01252
48 11D-1 0.00421 0.00837 -0.00415 0.01252
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 O 8.579130 0.139870
2 S 0.139870 15.141130
Atomic-Atomic Spin Densities.
1 2
1 O 0.832698 -0.323823
2 S -0.323823 1.814949
Mulliken charges and spin densities:
1 2
1 O -0.719000 0.508874
2 S 0.719000 1.491126
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.719000 0.508874
2 S 0.719000 1.491126
Electronic spatial extent (au): <R**2>= 83.0177
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.2094 Tot= 2.2094
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.6173 YY= -17.6173 ZZ= -19.0328
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4719 YY= 0.4719 ZZ= -0.9437
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9525 XYY= 0.0000
XXY= 0.0000 XXZ= -0.7537 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.7537 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -19.5247 YYYY= -19.5247 ZZZZ= -69.9265 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.5082 XXZZ= -15.7133 YYZZ= -15.7133
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.525241861867D+01 E-N=-1.214306520458D+03 KE= 4.721263864371D+02
Symmetry A1 KE= 3.893584955648D+02
Symmetry A2 KE= 5.143567880008D-52
Symmetry B1 KE= 4.138394543615D+01
Symmetry B2 KE= 4.138394543615D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -92.087645 121.181076
2 O -20.640233 29.209203
3 O -9.082297 18.709038
4 O -6.770083 17.584157
5 O -6.770083 17.594542
6 O -6.759459 17.594542
7 O -1.435480 2.816684
8 O -0.953847 2.790906
9 O -0.649334 2.388182
10 O -0.649334 1.990294
11 O -0.630084 1.990294
12 O -0.415689 2.214273
13 O -0.415689 2.214273
14 V 0.070703 0.306955
15 V 0.092284 0.305430
16 V 0.102990 0.222996
17 V 0.102990 0.222996
18 V 0.199561 0.729299
19 V 0.235129 1.033417
20 V 0.245481 0.393225
21 V 0.245481 0.393225
22 V 0.318518 0.591957
23 V 0.318518 0.591957
24 V 0.403139 0.937490
25 V 0.443640 0.919330
26 V 0.443640 0.919330
27 V 0.610972 1.732836
28 V 0.741111 2.630964
29 V 0.741111 2.630964
30 V 0.776511 2.804307
31 V 0.944030 2.159975
32 V 1.008823 1.281013
33 V 1.008823 1.281013
34 V 1.010390 1.718408
35 V 1.010390 1.718408
36 V 1.046541 1.854467
37 V 1.046541 1.854467
38 V 1.269721 2.510797
39 V 1.294163 2.589927
40 V 1.294163 2.589927
41 V 1.513462 4.088107
42 V 1.553519 3.351842
43 V 1.553519 3.351842
44 V 1.732112 3.833418
45 V 2.841296 5.423416
46 V 3.541725 4.802253
47 V 3.541725 4.802253
48 V 3.638919 4.938745
49 V 3.638919 4.938745
50 V 3.690139 5.338446
Total kinetic energy from orbitals= 4.765549332543D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 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 0.561111 0.561111 -1.122223
2 Atom 1.442502 1.442502 -2.885004
--------------------------------------------------------
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 -1.1222 81.203 28.975 27.086 0.0000 0.0000 1.0000
1 O(17) Bbb 0.5611 -40.602 -14.488 -13.543 1.0000 0.0000 0.0000
Bcc 0.5611 -40.602 -14.488 -13.543 0.0000 1.0000 0.0000
Baa -2.8850 -118.282 -42.206 -39.455 0.0000 0.0000 1.0000
2 S(33) Bbb 1.4425 59.141 21.103 19.727 0.0000 1.0000 0.0000
Bcc 1.4425 59.141 21.103 19.727 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 16:48:56 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\O1S1(3)\LOOS\05-Apr
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
rint\\G2\\0,3\O\S,1,1.49681906\\Version=ES64L-G09RevD.01\State=3-SG\HF
=-472.3472521\MP2=-472.6974897\MP3=-472.6881316\PUHF=-472.3472521\PMP2
-0=-472.6974897\MP4SDQ=-472.700648\CCSD=-472.6966617\CCSD(T)=-472.7105
838\RMSD=6.749e-10\PG=C*V [C*(O1S1)]\\@
THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS
ARE CONDEMNED TO REPEAT THEM.
Job cpu time: 0 days 0 hours 0 minutes 46.4 seconds.
File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 16:48:56 2019.
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