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srDFT_G2/G09/O2/O_vqz.out

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N2 and O2
2019-04-01 14:47:40 +02:00
Entering Gaussian System, Link 0=g09
Input=O_vqz.inp
Output=O_vqz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25419.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25420.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 13:41:43 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
NAtoms= 1 NQM= 1 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
IAtWgt= 16
AtmWgt= 15.9949146
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 8.0000000
Leave Link 101 at Mon Apr 1 13:41:43 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
---------------------------------------------------------------------
Stoichiometry O(3)
Framework group OH[O(O)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
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 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 13:41:43 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 33 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.6142000000D+05 0.1555184099D-03
0.9199000000D+04 0.1184405834D-02
0.2091000000D+04 0.6248769097D-02
0.5909000000D+03 0.2559127665D-01
0.1923000000D+03 0.8775669353D-01
0.6932000000D+02 0.2307291002D+00
0.2697000000D+02 0.4428043050D+00
0.1110000000D+02 0.3336804620D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.9199000000D+04 -0.7858278867D-05
0.5909000000D+03 -0.4745929019D-03
0.1923000000D+03 -0.2159162994D-02
0.6932000000D+02 -0.2375420471D-01
0.2697000000D+02 -0.1019215293D+00
0.1110000000D+02 -0.4532285868D+00
0.4682000000D+01 -0.4847930118D+00
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1428000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.5547000000D+00 0.1000000000D+01
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.2067000000D+00 0.1000000000D+01
Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.6342000000D+02 0.3132750252D-01
0.1466000000D+02 0.2166542485D+00
0.4459000000D+01 0.8352428422D+00
Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1531000000D+01 0.1000000000D+01
Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.5302000000D+00 0.1000000000D+01
Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.1750000000D+00 0.1000000000D+01
Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.3775000000D+01 0.1000000000D+01
Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.1300000000D+01 0.1000000000D+01
Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.4440000000D+00 0.1000000000D+01
Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.2666000000D+01 0.1000000000D+01
Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.8590000000D+00 0.1000000000D+01
Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
0.1846000000D+01 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
55 basis functions, 89 primitive gaussians, 70 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Mon Apr 1 13:41:44 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= 55 RedAO= T EigKep= 7.55D-02 NBF= 14 5 5 5 2 8 8 8
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
Leave Link 302 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -74.6245798433020
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
(T2U) (T2U) (A2U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A)
(?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U)
(T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
(A1G)
Leave Link 401 at Mon Apr 1 13:41:44 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=5758472.
IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941
LenX= 33204941 LenY= 33199600
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -74.7940229068338
DIIS: error= 8.37D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.7940229068338 IErMin= 1 ErrMin= 8.37D-02
ErrMax= 8.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01
IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.752 Goal= None Shift= 0.000
GapD= 0.752 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.18D-03 MaxDP=4.82D-02 OVMax= 8.02D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8090062057685 Delta-E= -0.014983298935 Rises=F Damp=F
DIIS: error= 1.62D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.8090062057685 IErMin= 2 ErrMin= 1.62D-02
ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 1.10D-01
IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01
Coeff-Com: 0.197D-01 0.980D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.165D-01 0.983D+00
Gap= 0.709 Goal= None Shift= 0.000
RMSDP=8.44D-04 MaxDP=1.79D-02 DE=-1.50D-02 OVMax= 3.21D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8103238053580 Delta-E= -0.001317599589 Rises=F Damp=F
DIIS: error= 8.15D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.8103238053580 IErMin= 3 ErrMin= 8.15D-03
ErrMax= 8.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-04 BMatP= 3.18D-03
IDIUse=3 WtCom= 9.18D-01 WtEn= 8.15D-02
Coeff-Com: -0.191D-01 0.345D+00 0.674D+00
Coeff-En: 0.000D+00 0.225D+00 0.775D+00
Coeff: -0.175D-01 0.335D+00 0.683D+00
Gap= 0.724 Goal= None Shift= 0.000
RMSDP=3.01D-04 MaxDP=6.39D-03 DE=-1.32D-03 OVMax= 1.21D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8108411452726 Delta-E= -0.000517339915 Rises=F Damp=F
DIIS: error= 5.45D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.8108411452726 IErMin= 4 ErrMin= 5.45D-04
ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 9.12D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03
Coeff-Com: 0.447D-02-0.885D-01-0.165D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.444D-02-0.881D-01-0.164D+00 0.125D+01
Gap= 0.723 Goal= None Shift= 0.000
RMSDP=1.76D-05 MaxDP=3.72D-04 DE=-5.17D-04 OVMax= 7.61D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8108432286115 Delta-E= -0.000002083339 Rises=F Damp=F
DIIS: error= 7.05D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.8108432286115 IErMin= 5 ErrMin= 7.05D-05
ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.65D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01
Coeff: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01
Gap= 0.723 Goal= None Shift= 0.000
RMSDP=3.81D-06 MaxDP=9.66D-05 DE=-2.08D-06 OVMax= 1.57D-04
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8108432934404 Delta-E= -0.000000064829 Rises=F Damp=F
DIIS: error= 1.14D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.8108432934404 IErMin= 6 ErrMin= 1.14D-05
ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 4.96D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01
Coeff: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01
Gap= 0.723 Goal= None Shift= 0.000
RMSDP=7.14D-07 MaxDP=1.58D-05 DE=-6.48D-08 OVMax= 2.22D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8108432950375 Delta-E= -0.000000001597 Rises=F Damp=F
DIIS: error= 3.72D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.8108432950375 IErMin= 7 ErrMin= 3.72D-07
ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01
Coeff-Com: 0.108D+01
Coeff: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01
Coeff: 0.108D+01
Gap= 0.723 Goal= None Shift= 0.000
RMSDP=3.83D-08 MaxDP=1.03D-06 DE=-1.60D-09 OVMax= 1.33D-06
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8108432950411 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.29D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -74.8108432950411 IErMin= 8 ErrMin= 2.29D-08
ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.49D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01
Coeff-Com: -0.148D+00 0.114D+01
Coeff: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01
Coeff: -0.148D+00 0.114D+01
Gap= 0.723 Goal= None Shift= 0.000
RMSDP=1.47D-09 MaxDP=4.23D-08 DE=-3.61D-12 OVMax= 3.31D-08
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -74.8108432950 A.U. after 8 cycles
NFock= 8 Conv=0.15D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.481200979530D+01 PE=-1.780736994146D+02 EE= 2.845084632426D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Apr 1 13:41:46 2019, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 8.77D-05
Largest core mixing into a valence orbital is 1.25D-05
Largest valence mixing into a core orbital is 1.30D-04
Largest core mixing into a valence orbital is 5.50D-05
Range of M.O.s used for correlation: 2 55
NBasis= 55 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 54 NOA= 4 NOB= 2 NVA= 50 NVB= 52
Singles contribution to E2= -0.4372848414D-02
Leave Link 801 at Mon Apr 1 13:41:47 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33219893
LASXX= 37381 LTotXX= 37381 LenRXX= 37381
LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760
NonZer= 591192 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2015933
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 2 LenV= 33219893
LASXX= 19204 LTotXX= 19204 LenRXX= 268380
LTotAB= 17741 MaxLAS= 268380 LenRXY= 17741
NonZer= 295596 LenScr= 786432 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1072553
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6280623174D-02 E2= -0.3342730328D-01
alpha-beta T2 = 0.2281880593D-01 E2= -0.1218458701D+00
beta-beta T2 = 0.1000862800D-02 E2= -0.4700213473D-02
ANorm= 0.1015755707D+01
E2 = -0.1643462353D+00 EUMP2 = -0.74975189530318D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.74810843295D+02 E(PMP2)= -0.74975189530D+02
Leave Link 804 at Mon Apr 1 13:41:50 2019, MaxMem= 33554432 cpu: 2.6
(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=5706150.
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= 1540 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.16220290D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.3611157D-02 conv= 1.00D-05.
RLE energy= -0.1619014021
E3= -0.13766684D-01 EROMP3= -0.74988956214D+02
E4(SDQ)= -0.57882491D-03 ROMP4(SDQ)= -0.74989535039D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.16186262 E(Corr)= -74.972705917
NORM(A)= 0.10151248D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.1967381D-02 conv= 1.00D-05.
RLE energy= -0.1640363236
DE(Corr)= -0.17538637 E(CORR)= -74.986229669 Delta=-1.35D-02
NORM(A)= 0.10156466D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.2624428D-02 conv= 1.00D-05.
RLE energy= -0.1708667681
DE(Corr)= -0.17578141 E(CORR)= -74.986624702 Delta=-3.95D-04
NORM(A)= 0.10176091D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.0396537D-02 conv= 1.00D-05.
RLE energy= -0.1796357557
DE(Corr)= -0.17715448 E(CORR)= -74.987997778 Delta=-1.37D-03
NORM(A)= 0.10206937D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.7147459D-03 conv= 1.00D-05.
RLE energy= -0.1805933551
DE(Corr)= -0.17899456 E(CORR)= -74.989837851 Delta=-1.84D-03
NORM(A)= 0.10210918D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.4012407D-03 conv= 1.00D-05.
RLE energy= -0.1788443184
DE(Corr)= -0.17919955 E(CORR)= -74.990042846 Delta=-2.05D-04
NORM(A)= 0.10204373D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.5234929D-04 conv= 1.00D-05.
RLE energy= -0.1788520447
DE(Corr)= -0.17884826 E(CORR)= -74.989691554 Delta= 3.51D-04
NORM(A)= 0.10204399D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.8268513D-05 conv= 1.00D-05.
RLE energy= -0.1788496517
DE(Corr)= -0.17884999 E(CORR)= -74.989693285 Delta=-1.73D-06
NORM(A)= 0.10204388D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.6558715D-06 conv= 1.00D-05.
RLE energy= -0.1788495238
DE(Corr)= -0.17884955 E(CORR)= -74.989692845 Delta= 4.40D-07
NORM(A)= 0.10204387D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.8019118D-06 conv= 1.00D-05.
RLE energy= -0.1788495014
DE(Corr)= -0.17884950 E(CORR)= -74.989692797 Delta= 4.72D-08
NORM(A)= 0.10204387D+01
CI/CC converged in 10 iterations to DelEn= 4.72D-08 Conv= 1.00D-07 ErrA1= 2.80D-06 Conv= 1.00D-05
Largest amplitude= 4.08D-02
Time for triples= 146.65 seconds.
T4(CCSD)= -0.37843208D-02
T5(CCSD)= 0.20377392D-04
CCSD(T)= -0.74993456741D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 150.4
(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 (A1G) (A1G) (?A) (?A) (?A)
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
(?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A)
(?A) (A1G) (EG) (?B) (?B) (?B) (EG) (T2G) (?B)
(?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C)
(?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (EG)
(T2G) (T2G) (T2G) (EG) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582
Alpha virt. eigenvalues -- 0.52043 0.52043 0.55483 0.57321 1.15306
Alpha virt. eigenvalues -- 1.15306 1.18626 1.18626 1.19589 2.53946
Alpha virt. eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287
Alpha virt. eigenvalues -- 3.35287 3.37382 3.37382 3.38075 3.59058
Alpha virt. eigenvalues -- 3.95819 3.95819 4.01947 4.01947 4.03866
Alpha virt. eigenvalues -- 9.19192 9.19192 9.23035 9.23035 9.25771
Alpha virt. eigenvalues -- 9.25771 9.27409 9.27409 9.27955 10.17689
Alpha virt. eigenvalues -- 10.17689 10.24924 11.30727 11.30727 11.36001
Alpha virt. eigenvalues -- 11.36001 11.39174 11.39174 11.40231 12.33618
Alpha virt. eigenvalues -- 12.33618 12.40065 12.40065 12.42196 39.94211
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582
1 1 O 1S 0.58644 -0.13229 0.00000 0.00000 0.00000
2 2S -0.44773 0.23763 0.00000 0.00000 0.00000
3 3S 0.01741 0.28902 0.00000 0.00000 0.00000
4 4S -0.00288 0.58621 0.00000 0.00000 0.00000
5 5S 0.00077 0.27749 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.19613
7 6PY 0.00000 0.00000 0.00000 0.19613 0.00000
8 6PZ 0.00000 0.00000 0.18961 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.36685
10 7PY 0.00000 0.00000 0.00000 0.36685 0.00000
11 7PZ 0.00000 0.00000 0.34742 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.45692
13 8PY 0.00000 0.00000 0.00000 0.45692 0.00000
14 8PZ 0.00000 0.00000 0.43781 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.21679
16 9PY 0.00000 0.00000 0.00000 0.21679 0.00000
17 9PZ 0.00000 0.00000 0.27370 0.00000 0.00000
18 10D 0 -0.00008 0.00092 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00037 -0.00062 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00414 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00142 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00273
35 13F-1 0.00000 0.00000 0.00000 -0.00273 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 -0.00419 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00691
42 14F-1 0.00000 0.00000 0.00000 -0.00691 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 -0.00001 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (T2G)--V (T2G)--V
Eigenvalues -- 0.52043 0.52043 0.55483 0.57321 1.15306
1 1 O 1S 0.00000 0.00000 0.00000 0.08231 0.00000
2 2S 0.00000 0.00000 0.00000 -0.10042 0.00000
3 3S 0.00000 0.00000 0.00000 0.17769 0.00000
4 4S 0.00000 0.00000 0.00000 -1.91921 0.00000
5 5S 0.00000 0.00000 0.00000 1.94940 0.00000
6 6PX -0.12513 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.12513 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.13669 0.00000 0.00000
9 7PX -0.08628 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.08628 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.10293 0.00000 0.00000
12 8PX -0.76837 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.76837 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.79038 0.00000 0.00000
15 9PX 1.30838 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 1.30838 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 1.29592 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.00058 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.05225
23 11D 0 0.00000 0.00000 0.00000 0.00895 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.11364
28 12D 0 0.00000 0.00000 0.00000 -0.01893 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.05840
33 13F 0 0.00000 0.00000 0.00186 0.00000 0.00000
34 13F+1 0.00145 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00145 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00005 0.00000 0.00000
41 14F+1 -0.00002 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 -0.00002 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.00177
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
Eigenvalues -- 1.15306 1.18626 1.18626 1.19589 2.53946
1 1 O 1S 0.00000 0.00000 0.00000 0.00104 0.00000
2 2S 0.00000 0.00000 0.00000 0.00052 0.00000
3 3S 0.00000 0.00000 0.00000 0.01463 0.00000
4 4S 0.00000 0.00000 0.00000 -0.04434 0.00000
5 5S 0.00000 0.00000 0.00000 0.03178 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.20242
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.20725
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 1.80969
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.74173
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.05309 0.00000
19 10D+1 0.00000 0.00000 0.05290 0.00000 0.00000
20 10D-1 0.00000 0.05290 0.00000 0.00000 0.00000
21 10D+2 0.05225 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.11451 0.00000
24 11D+1 0.00000 0.00000 -0.11456 0.00000 0.00000
25 11D-1 0.00000 -0.11456 0.00000 0.00000 0.00000
26 11D+2 -0.11364 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 1.05863 0.00000
29 12D+1 0.00000 0.00000 1.05881 0.00000 0.00000
30 12D-1 0.00000 1.05881 0.00000 0.00000 0.00000
31 12D+2 1.05840 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00454
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.02064
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 -0.00272 0.00000
48 15G+1 0.00000 0.00000 -0.00249 0.00000 0.00000
49 15G-1 0.00000 -0.00249 0.00000 0.00000 0.00000
50 15G+2 -0.00177 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V (A2U)--V
Eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX -0.20242 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.20617 0.00000 0.00000 0.00000
9 7PX -1.20725 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -1.20817 0.00000 0.00000 0.00000
12 8PX 1.80969 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 1.80422 0.00000 0.00000 0.00000
15 9PX -0.74173 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.74479 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00565 0.00000 0.00000 0.00000
34 13F+1 0.00454 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.09592
38 13F+3 0.00000 0.00000 -0.09548 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 -0.09548 0.00000
40 14F 0 0.00000 -0.02650 0.00000 0.00000 0.00000
41 14F+1 -0.02064 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.04486
45 14F+3 0.00000 0.00000 1.04468 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 1.04468 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V (A1G)--V
Eigenvalues -- 3.35287 3.37382 3.37382 3.38075 3.59058
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.13698
2 2S 0.00000 0.00000 0.00000 0.00000 -0.58741
3 3S 0.00000 0.00000 0.00000 0.00000 -2.97270
4 4S 0.00000 0.00000 0.00000 0.00000 3.45453
5 5S 0.00000 0.00000 0.00000 0.00000 -1.30815
6 6PX 0.00000 -0.00161 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.00161 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.00331 0.00000
9 7PX 0.00000 -0.02010 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.02010 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.02799 0.00000
12 8PX 0.00000 0.03822 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.03822 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.04649 0.00000
15 9PX 0.00000 -0.01297 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.01297 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 -0.01780 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 -0.09611 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 -0.09611 0.00000 0.00000
36 13F+2 -0.09592 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 1.04474 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 1.04474 0.00000 0.00000
43 14F+2 1.04486 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00001
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(EG)--V V V V (EG)--V
Eigenvalues -- 3.95819 3.95819 4.01947 4.01947 4.03866
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00086
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00218
3 3S 0.00000 0.00000 0.00000 0.00000 -0.01124
4 4S 0.00000 0.00000 0.00000 0.00000 0.02255
5 5S 0.00000 0.00000 0.00000 0.00000 -0.01587
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 -0.05489 0.00000
20 10D-1 0.00000 0.00000 -0.05489 0.00000 0.00000
21 10D+2 -0.05520 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.05520 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.31303
24 11D+1 0.00000 0.00000 0.00000 1.31316 0.00000
25 11D-1 0.00000 0.00000 1.31316 0.00000 0.00000
26 11D+2 1.31345 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 1.31345 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.74331
29 12D+1 0.00000 0.00000 0.00000 -0.74331 0.00000
30 12D-1 0.00000 0.00000 -0.74331 0.00000 0.00000
31 12D+2 -0.74373 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 -0.74373 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00740
48 15G+1 0.00000 0.00000 0.00000 -0.00676 0.00000
49 15G-1 0.00000 0.00000 -0.00676 0.00000 0.00000
50 15G+2 -0.00478 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 -0.00478 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(T2G)--V V V V (T2G)--V
Eigenvalues -- 9.19192 9.19192 9.23035 9.23035 9.25771
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00168
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00464
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00117
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.99999
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 1.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 1.00000 0.00000
54 15G+4 1.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 1.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V (T2G)--V V
Eigenvalues -- 9.25771 9.27409 9.27409 9.27955 10.17689
1 1 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00003 0.00000
4 4S 0.00000 0.00000 0.00000 -0.00002 0.00000
5 5S 0.00000 0.00000 0.00000 -0.00001 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -1.41800
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 1.76422
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.04479
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.33537
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00237 0.00000 0.00000 0.00000
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22 10D-2 0.00168 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00654 0.00000 0.00000 0.00000
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27 11D-2 0.00464 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 -0.00167 0.00000 0.00000
30 12D-1 0.00000 -0.00167 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 -0.00117 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.01679
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00760
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.99997 0.00000
48 15G+1 0.00000 0.00000 0.99997 0.00000 0.00000
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51 15G-2 0.99999 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 10.17689 10.24924 11.30727 11.30727 11.36001
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX -1.41800 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -1.41719 0.00000 0.00000 0.00000
9 7PX 1.76422 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 1.76639 0.00000 0.00000 0.00000
12 8PX -1.04479 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -1.04556 0.00000 0.00000 0.00000
15 9PX 0.33537 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.33510 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.02126 0.00000 0.00000 0.00000
34 13F+1 -0.01679 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 1.15351
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 1.15355 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 1.15355 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.49805
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 -0.49845 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(A2U)--V V V V (EG)--V
Eigenvalues -- 11.36001 11.39174 11.39174 11.40231 12.33618
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.01935 0.00000 0.00000
7 6PY 0.00000 -0.01935 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.02494 0.00000
9 7PX 0.00000 0.00000 0.02973 0.00000 0.00000
10 7PY 0.00000 0.02973 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.03675 0.00000
12 8PX 0.00000 0.00000 -0.01708 0.00000 0.00000
13 8PY 0.00000 -0.01708 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.02242 0.00000
15 9PX 0.00000 0.00000 0.00558 0.00000 0.00000
16 9PY 0.00000 0.00558 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00659 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.34984
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -1.05753
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.37211
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 1.15336 0.00000 0.00000
35 13F-1 0.00000 1.15336 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 1.15351 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 -0.49777 0.00000 0.00000
42 14F-1 0.00000 -0.49777 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 -0.49805 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
(T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
Eigenvalues -- 12.33618 12.40065 12.40065 12.42196 39.94211
1 1 O 1S 0.00000 0.00000 0.00000 -0.00040 2.11760
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Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 0.36141
2 2S -0.29400 0.25693
3 3S -0.02803 0.06088 0.08384
4 4S -0.07924 0.14059 0.16938 0.34366
5 5S -0.03626 0.06559 0.08022 0.16267 0.07700
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6 6PX 0.00000
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16 9PY 0.00000
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21 10D+2 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 0.72282
2 2S 0.49253 0.51385
3 3S -0.01897 -0.07797 0.16767
4 4S -0.02844 -0.10602 0.28816 0.68731
5 5S -0.00640 -0.02557 0.08694 0.27290 0.15401
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.03847
7 6PY 0.00000 0.03847
8 6PZ 0.00000 0.00000 0.07190
9 7PX 0.04692 0.00000 0.00000 0.13458
10 7PY 0.00000 0.04692 0.00000 0.00000 0.13458
11 7PZ 0.00000 0.00000 0.08591 0.00000 0.00000
12 8PX 0.02395 0.00000 0.00000 0.11977 0.00000
13 8PY 0.00000 0.02395 0.00000 0.00000 0.11977
14 8PZ 0.00000 0.00000 0.04437 0.00000 0.00000
15 9PX 0.00339 0.00000 0.00000 0.02281 0.00000
16 9PY 0.00000 0.00339 0.00000 0.00000 0.02281
17 9PZ 0.00000 0.00000 0.00828 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.24141
12 8PX 0.00000 0.20877
13 8PY 0.00000 0.00000 0.20877
14 8PZ 0.21738 0.00000 0.00000 0.38335
15 9PX 0.00000 0.06871 0.00000 0.00000 0.04700
16 9PY 0.00000 0.00000 0.06871 0.00000 0.00000
17 9PZ 0.05455 0.00000 0.00000 0.16624 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.04700
17 9PZ 0.00000 0.14983
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00003
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00000
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00001
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00004
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00005
42 14F-1 0.00000 0.00005
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 14F-3 0.00000
47 15G 0 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 15G-2 0.00000
52 15G+3 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.16153 0.58076 0.58076 0.00000
2 2S 0.79682 0.39841 0.39841 0.00000
3 3S 0.44583 0.22292 0.22292 0.00000
4 4S 1.11391 0.55696 0.55696 0.00000
5 5S 0.48188 0.24094 0.24094 0.00000
6 6PX 0.11273 0.11273 0.00000 0.11273
7 6PY 0.11273 0.11273 0.00000 0.11273
8 6PZ 0.21046 0.10523 0.10523 0.00000
9 7PX 0.32408 0.32408 0.00000 0.32408
10 7PY 0.32408 0.32408 0.00000 0.32408
11 7PZ 0.59925 0.29962 0.29962 0.00000
12 8PX 0.42120 0.42120 0.00000 0.42120
13 8PY 0.42120 0.42120 0.00000 0.42120
14 8PZ 0.81134 0.40567 0.40567 0.00000
15 9PX 0.14191 0.14191 0.00000 0.14191
16 9PY 0.14191 0.14191 0.00000 0.14191
17 9PZ 0.37890 0.18945 0.18945 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00003 0.00002 0.00002 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00001 0.00001 0.00001 0.00000
34 13F+1 0.00002 0.00002 0.00000 0.00002
35 13F-1 0.00002 0.00002 0.00000 0.00002
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00004 0.00002 0.00002 0.00000
41 14F+1 0.00006 0.00006 0.00000 0.00006
42 14F-1 0.00006 0.00006 0.00000 0.00006
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 O 8.000000
Atomic-Atomic Spin Densities.
1
1 O 2.000000
Mulliken charges and spin densities:
1 2
1 O 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 11.1487
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.5915 YY= -4.5915 ZZ= -5.8123
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4069 YY= 0.4069 ZZ= -0.8139
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.0147 YYYY= -3.0147 ZZZZ= -4.6631 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.0049 XXZZ= -1.2797 YYZZ= -1.2797
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.780736995252D+02 KE= 7.481200979530D+01
Symmetry AG KE= 6.464316508397D+01
Symmetry B1G KE=-8.257272668379D-55
Symmetry B2G KE= 3.562423982027D-37
Symmetry B3G KE= 3.562423982026D-37
Symmetry AU KE= 3.613358055263D-36
Symmetry B1U KE= 4.913605638381D+00
Symmetry B2U KE= 2.627619536474D+00
Symmetry B3U KE= 2.627619536474D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -20.704927 29.223460
2 (A1G)--O -1.403511 3.098122
3 O -0.701439 2.456803
4 O -0.701439 2.627620
5 O -0.605821 2.627620
6 V 0.520433 1.185055
7 V 0.520433 1.185055
8 V 0.554828 1.325828
9 (T2G)--V 0.573214 1.617554
10 (T2G)--V 1.153056 1.497354
11 (T2G)--V 1.153056 1.497354
12 (T2G)--V 1.186255 1.497364
13 (T2G)--V 1.186255 1.497364
14 (T2G)--V 1.195891 1.497581
15 V 2.539464 5.184927
16 V 2.539464 5.184927
17 V 2.609282 5.235719
18 V 3.318090 3.740556
19 V 3.318090 3.740556
20 (A2U)--V 3.352868 3.740288
21 V 3.352868 3.740288
22 V 3.373816 3.739881
23 V 3.373816 3.739881
24 V 3.380751 3.740368
25 (A1G)--V 3.590578 9.023023
26 (EG)--V 3.958195 5.386438
27 V 3.958195 5.386438
28 V 4.019473 5.387391
29 V 4.019473 5.387391
30 (EG)--V 4.038663 5.387478
31 (T2G)--V 9.191925 10.153000
32 V 9.191925 10.153000
33 V 9.230349 10.153000
34 V 9.230349 10.153000
35 (T2G)--V 9.257711 10.152902
36 V 9.257711 10.152902
37 V 9.274095 10.152804
38 V 9.274095 10.152804
39 (T2G)--V 9.279550 10.152766
40 V 10.176886 19.886393
41 V 10.176886 19.886393
42 V 10.249236 19.864370
43 V 11.307273 13.538343
44 V 11.307273 13.538343
45 V 11.360011 13.538611
46 (A2U)--V 11.360011 13.538611
47 V 11.391742 13.539440
48 V 11.391742 13.539440
49 V 11.402315 13.540227
50 (EG)--V 12.336183 16.743366
51 (T2G)--V 12.336183 16.743366
52 (T2G)--V 12.400649 16.742500
53 (T2G)--V 12.400649 16.742500
54 (EG)--V 12.421957 16.741998
55 (A1G)--V 39.942113 98.960394
Total kinetic energy from orbitals= 8.006724886825D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 2.053354 2.053354 -4.106708
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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 -4.1067 297.159 106.034 99.121 0.0000 0.0000 1.0000
1 O(17) Bbb 2.0534 -148.579 -53.017 -49.561 0.0000 1.0000 0.0000
Bcc 2.0534 -148.579 -53.017 -49.561 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\O1(3)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
evD.01\HF=-74.8108433\MP2=-74.9751895\MP3=-74.9889562\PUHF=-74.8108433
\PMP2-0=-74.9751895\MP4SDQ=-74.989535\CCSD=-74.9896928\CCSD(T)=-74.993
4567\RMSD=1.468e-09\PG=OH [O(O1)]\\@
Cherishing children is the mark of a civilized society.
-- Joan Ganz Cooney
Job cpu time: 0 days 0 hours 2 minutes 36.2 seconds.
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 13:58:13 2019.
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