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srDFT_G2/G09/Small_core/Atoms/vqz/S.out

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SC At VQZ
2019-03-29 20:00:57 +01:00
Entering Gaussian System, Link 0=g09
Input=S.inp
Output=S.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-45376.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 45377.
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
29-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Mar 29 16:55:02 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
S
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= 32
AtmWgt= 31.9720718
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 16.0000000
Leave Link 101 at Fri Mar 29 16:55:02 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 16 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry S(3)
Framework group OH[O(S)]
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 16 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Mar 29 16:55:02 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: 14 primitive shells out of 67 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.7278000000D+06 0.2359232536D-04
0.1090000000D+06 0.1834208777D-03
0.2480000000D+05 0.9639684486D-03
0.7014000000D+04 0.4064016559D-02
0.2278000000D+04 0.1469206641D-01
0.8147000000D+03 0.4648841030D-01
0.3134000000D+03 0.1254345398D+00
0.1277000000D+03 0.2681680024D+00
0.5448000000D+02 0.3840252350D+00
0.2385000000D+02 0.2642471702D+00
0.9428000000D+01 0.4523843406D-01
Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2278000000D+04 -0.7348091724D-04
0.8147000000D+03 -0.8105353958D-03
0.3134000000D+03 -0.6238046038D-02
0.1277000000D+03 -0.3405802408D-01
0.5448000000D+02 -0.1289223207D+00
0.2385000000D+02 -0.2039321135D+00
0.9428000000D+01 0.2986924561D+00
0.4290000000D+01 0.8895985323D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2278000000D+04 0.1143530540D-04
0.8147000000D+03 -0.3176882150D-04
0.1277000000D+03 -0.9442977432D-03
0.5448000000D+02 -0.3515610549D-03
0.2385000000D+02 -0.3290760477D-03
0.9428000000D+01 0.1287512056D-02
0.4290000000D+01 -0.2566139864D+00
0.1909000000D+01 -0.7658621054D+00
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.6270000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.2873000000D+00 0.1000000000D+01
Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+00 0.1000000000D+01
Atom S1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1546000000D+04 0.4554107473D-03
0.3664000000D+03 0.3866109169D-02
0.1184000000D+03 0.2063926917D-01
0.4453000000D+02 0.7739488471D-01
0.1838000000D+02 0.2136928976D+00
0.7965000000D+01 0.3825741159D+00
0.3541000000D+01 0.4610569675D+00
Atom S1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.1546000000D+04 -0.3009198936D-04
0.1184000000D+03 -0.2693840765D-02
0.4453000000D+02 -0.1158360920D-01
0.1838000000D+02 -0.9550844170D-01
0.7965000000D+01 -0.1829449776D+00
0.3541000000D+01 -0.6013937547D+00
0.1591000000D+01 0.1435924219D+01
Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.6205000000D+00 0.1000000000D+01
Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.2420000000D+00 0.1000000000D+01
Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.9014000000D-01 0.1000000000D+01
Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.2030000000D+00 0.1000000000D+01
Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.5040000000D+00 0.1000000000D+01
Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.1250000000D+01 0.1000000000D+01
Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
0.3350000000D+00 0.1000000000D+01
Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
0.8690000000D+00 0.1000000000D+01
Atom S1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000
0.6830000000D+00 0.1000000000D+01
There are 21 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 11 symmetry adapted cartesian basis functions of B1U symmetry.
There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
There are 15 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 9 symmetry adapted basis functions of B1U symmetry.
There are 9 symmetry adapted basis functions of B2U symmetry.
There are 9 symmetry adapted basis functions of B3U symmetry.
59 basis functions, 134 primitive gaussians, 74 cartesian basis functions
9 alpha electrons 7 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 Fri Mar 29 16:55:02 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= 59 RedAO= T EigKep= 2.33D-02 NBF= 15 5 5 5 2 9 9 9
NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9
Leave Link 302 at Fri Mar 29 16:55:02 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 16:55:03 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -397.012710989545
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A)
(?A) (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G) (A1G)
(EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G)
(T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U)
(?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
Leave Link 401 at Fri Mar 29 16:55:04 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=6166215.
IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763
LenX= 33102763 LenY= 33096846
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= 1770 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= -397.488032778852
DIIS: error= 9.54D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -397.488032778852 IErMin= 1 ErrMin= 9.54D-02
ErrMax= 9.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
IDIUse=3 WtCom= 4.55D-02 WtEn= 9.54D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.458 Goal= None Shift= 0.000
GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.14D-03 MaxDP=5.88D-02 OVMax= 5.93D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.506011232872 Delta-E= -0.017978454019 Rises=F Damp=F
DIIS: error= 6.68D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -397.506011232872 IErMin= 2 ErrMin= 6.68D-03
ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.29D-01
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02
Coeff-Com: 0.472D-01 0.953D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.440D-01 0.956D+00
Gap= 0.443 Goal= None Shift= 0.000
RMSDP=6.49D-04 MaxDP=1.79D-02 DE=-1.80D-02 OVMax= 1.73D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.506572794030 Delta-E= -0.000561561159 Rises=F Damp=F
DIIS: error= 1.70D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -397.506572794030 IErMin= 3 ErrMin= 1.70D-03
ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.35D-03
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02
Coeff-Com: -0.505D-02 0.158D+00 0.847D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.497D-02 0.156D+00 0.849D+00
Gap= 0.448 Goal= None Shift= 0.000
RMSDP=1.96D-04 MaxDP=5.55D-03 DE=-5.62D-04 OVMax= 6.34D-03
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.506629516324 Delta-E= -0.000056722293 Rises=F Damp=F
DIIS: error= 1.86D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -397.506629516324 IErMin= 4 ErrMin= 1.86D-04
ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 7.56D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
Coeff-Com: -0.812D-03-0.927D-02 0.728D-01 0.937D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.811D-03-0.925D-02 0.727D-01 0.937D+00
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=2.96D-05 MaxDP=9.82D-04 DE=-5.67D-05 OVMax= 6.88D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.506630685437 Delta-E= -0.000001169113 Rises=F Damp=F
DIIS: error= 2.47D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -397.506630685437 IErMin= 5 ErrMin= 2.47D-05
ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.04D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01
Coeff: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=3.24D-06 MaxDP=6.96D-05 DE=-1.17D-06 OVMax= 1.15D-04
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.506630708044 Delta-E= -0.000000022607 Rises=F Damp=F
DIIS: error= 3.41D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -397.506630708044 IErMin= 6 ErrMin= 3.41D-06
ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01
Coeff: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=5.29D-07 MaxDP=1.24D-05 DE=-2.26D-08 OVMax= 1.76D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.506630708577 Delta-E= -0.000000000533 Rises=F Damp=F
DIIS: error= 5.55D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -397.506630708577 IErMin= 7 ErrMin= 5.55D-07
ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 2.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00
Coeff-Com: 0.127D+01
Coeff: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00
Coeff: 0.127D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=1.24D-07 MaxDP=3.58D-06 DE=-5.33D-10 OVMax= 3.15D-06
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.506630708594 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 3.50D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -397.506630708594 IErMin= 8 ErrMin= 3.50D-08
ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 6.99D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02
Coeff-Com: -0.987D-01 0.109D+01
Coeff: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02
Coeff: -0.987D-01 0.109D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=7.55D-09 MaxDP=1.84D-07 DE=-1.72D-11 OVMax= 1.92D-07
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -397.506630709 A.U. after 8 cycles
NFock= 8 Conv=0.76D-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= 3.975078441181D+02 PE=-9.468958899769D+02 EE= 1.518814151502D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Fri Mar 29 16:55:06 2019, MaxMem= 33554432 cpu: 1.3
(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= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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 1.22D-05
Largest core mixing into a valence orbital is 5.39D-06
Largest valence mixing into a core orbital is 1.28D-05
Largest core mixing into a valence orbital is 5.88D-06
Range of M.O.s used for correlation: 2 59
NBasis= 59 NAE= 9 NBE= 7 NFC= 1 NFV= 0
NROrb= 58 NOA= 8 NOB= 6 NVA= 50 NVB= 52
Singles contribution to E2= -0.3739718571D-02
Leave Link 801 at Fri Mar 29 16:55:08 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 8 LenV= 33189779
LASXX= 88944 LTotXX= 88944 LenRXX= 88944
LTotAB= 96814 MaxLAS= 1287600 LenRXY= 1287600
NonZer= 1405920 LenScr= 2621440 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3997984
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(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= 6 LenV= 33189779
LASXX= 68601 LTotXX= 68601 LenRXX= 965700
LTotAB= 54944 MaxLAS= 965700 LenRXY= 54944
NonZer= 1054440 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3183332
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 6.
(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 = 0.1128849994D-01 E2= -0.3374439233D-01
alpha-beta T2 = 0.4275410908D-01 E2= -0.1430995082D+00
beta-beta T2 = 0.2160995047D-02 E2= -0.1211023213D-01
ANorm= 0.1028957324D+01
E2 = -0.1926938512D+00 EUMP2 = -0.39769932455982D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.39750663071D+03 E(PMP2)= -0.39769932456D+03
Leave Link 804 at Fri Mar 29 16:55:14 2019, MaxMem= 33554432 cpu: 3.8
(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=6087891.
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= 1770 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= 140
NAB= 48 NAA= 28 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
MP4(R+Q)= 0.22262043D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.2721164D-02 conv= 1.00D-05.
RLE energy= -0.1884614962
E3= -0.18015665D-01 EROMP3= -0.39771734023D+03
E4(SDQ)= -0.78437430D-03 ROMP4(SDQ)= -0.39771812460D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18836413 E(Corr)= -397.69499484
NORM(A)= 0.10270087D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.7009219D-01 conv= 1.00D-05.
RLE energy= -0.1921990069
DE(Corr)= -0.20594773 E(CORR)= -397.71257844 Delta=-1.76D-02
NORM(A)= 0.10286133D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.4190183D-01 conv= 1.00D-05.
RLE energy= -0.2100738531
DE(Corr)= -0.20676361 E(CORR)= -397.71339432 Delta=-8.16D-04
NORM(A)= 0.10376626D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.3728136D-02 conv= 1.00D-05.
RLE energy= -0.2104413627
DE(Corr)= -0.21066434 E(CORR)= -397.71729504 Delta=-3.90D-03
NORM(A)= 0.10381241D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 4.9371417D-03 conv= 1.00D-05.
RLE energy= -0.2110207719
DE(Corr)= -0.21088524 E(CORR)= -397.71751595 Delta=-2.21D-04
NORM(A)= 0.10384919D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 5.1661948D-04 conv= 1.00D-05.
RLE energy= -0.2110136710
DE(Corr)= -0.21101654 E(CORR)= -397.71764724 Delta=-1.31D-04
NORM(A)= 0.10384898D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.5451532D-04 conv= 1.00D-05.
RLE energy= -0.2110178607
DE(Corr)= -0.21101657 E(CORR)= -397.71764728 Delta=-3.67D-08
NORM(A)= 0.10384920D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 4.9203553D-05 conv= 1.00D-05.
RLE energy= -0.2110169981
DE(Corr)= -0.21101708 E(CORR)= -397.71764778 Delta=-5.04D-07
NORM(A)= 0.10384918D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.3997193D-05 conv= 1.00D-05.
RLE energy= -0.2110171285
DE(Corr)= -0.21101710 E(CORR)= -397.71764781 Delta=-2.21D-08
NORM(A)= 0.10384918D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 3.4193118D-06 conv= 1.00D-05.
RLE energy= -0.2110170591
DE(Corr)= -0.21101707 E(CORR)= -397.71764778 Delta= 2.47D-08
NORM(A)= 0.10384918D+01
CI/CC converged in 10 iterations to DelEn= 2.47D-08 Conv= 1.00D-07 ErrA1= 3.42D-06 Conv= 1.00D-05
Largest amplitude= 5.18D-02
Time for triples= 338.42 seconds.
T4(CCSD)= -0.69341493D-02
T5(CCSD)= -0.22952974D-04
CCSD(T)= -0.39772460488D+03
Discarding MO integrals.
Leave Link 913 at Fri Mar 29 18:17:22 2019, MaxMem= 33554432 cpu: 345.2
(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) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
(?A)
Virtual (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) (?B) (?A)
(?A) (?A) (A2U) (?A) (?A) (?A) (?B) (?C) (?C)
(?C) (?B) (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C)
(?C) (?B) (?C) (?C) (?B) (?B) (?C) (?C) (?C) (?B)
(?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T1U) (T1U)
(T1U) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -92.01244 -9.01285 -6.70465 -6.70465 -6.68486
Alpha occ. eigenvalues -- -0.98481 -0.48053 -0.48053 -0.42314
Alpha virt. eigenvalues -- 0.28494 0.28494 0.30736 0.31307 0.36919
Alpha virt. eigenvalues -- 0.36919 0.39884 0.39884 0.40643 1.18454
Alpha virt. eigenvalues -- 1.18454 1.20898 1.20898 1.22273 1.22273
Alpha virt. eigenvalues -- 1.22624 1.22624 1.22715 1.26154 1.26154
Alpha virt. eigenvalues -- 1.27256 1.41314 1.41314 1.45589 1.91303
Alpha virt. eigenvalues -- 3.18939 3.18939 3.21515 3.21515 3.23282
Alpha virt. eigenvalues -- 3.23282 3.24332 3.24332 3.24681 3.35570
Alpha virt. eigenvalues -- 3.35570 3.38836 3.38836 3.39946 3.40149
Alpha virt. eigenvalues -- 3.40149 3.43263 3.43263 3.45105 3.45105
Alpha virt. eigenvalues -- 3.45709 5.49611 5.49611 5.53911 16.65200
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -92.01244 -9.01285 -6.70465 -6.70465 -6.68486
1 1 S 1S 1.00034 0.27708 0.00000 0.00000 0.00000
2 2S -0.00509 -0.47240 0.00000 0.00000 0.00000
3 3S -0.00283 0.56391 0.00000 0.00000 0.00000
4 4S -0.00083 -0.03886 0.00000 0.00000 0.00000
5 5S 0.00046 0.00754 0.00000 0.00000 0.00000
6 6S -0.00012 -0.00183 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.97724 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.97655
9 7PZ 0.00000 0.00000 0.00000 0.97655 0.00000
10 8PX 0.00000 0.00000 0.11741 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.11985
12 8PZ 0.00000 0.00000 0.00000 0.11985 0.00000
13 9PX 0.00000 0.00000 0.01477 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.01500
15 9PZ 0.00000 0.00000 0.00000 0.01500 0.00000
16 10PX 0.00000 0.00000 -0.00053 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00016
18 10PZ 0.00000 0.00000 0.00000 -0.00016 0.00000
19 11PX 0.00000 0.00000 0.00018 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00026
21 11PZ 0.00000 0.00000 0.00000 0.00026 0.00000
22 12D 0 0.00000 -0.00010 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00018 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00043 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 -0.00074 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.00062 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 -0.00001 0.00108 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 -0.00014 0.00000
38 15F+1 0.00000 0.00000 -0.00017 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00006
40 15F+2 0.00000 0.00000 0.00000 0.00018 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00022 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00022
44 16F 0 0.00000 0.00000 0.00000 0.00026 0.00000
45 16F+1 0.00000 0.00000 0.00032 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00011
47 16F+2 0.00000 0.00000 0.00000 -0.00034 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 -0.00041 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00041
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--O O O O V
Eigenvalues -- -0.98481 -0.48053 -0.48053 -0.42314 0.28494
1 1 S 1S 0.08024 0.00000 0.00000 0.00000 0.00000
2 2S -0.15634 0.00000 0.00000 0.00000 0.00000
3 3S 0.43484 0.00000 0.00000 0.00000 0.00000
4 4S 0.26382 0.00000 0.00000 0.00000 0.00000
5 5S 0.66699 0.00000 0.00000 0.00000 0.00000
6 6S 0.28828 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 -0.24212 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 -0.25201 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 -0.25201 0.10101
10 8PX 0.00000 0.00815 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00451 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00451 -0.07071
13 9PX 0.00000 0.35158 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.36747 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.36747 0.06847
16 10PX 0.00000 0.50788 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.54215 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.54215 -1.18278
19 11PX 0.00000 0.27797 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.21985 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.21985 1.50821
22 12D 0 -0.00336 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00583 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00061 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 -0.00106 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00062 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00108 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00801 0.00046
38 15F+1 0.00000 0.00467 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00327 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 -0.01035 -0.00060
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 -0.00603 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 -0.01267 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00334 -0.00237
45 16F+1 0.00000 0.00168 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00136 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 -0.00431 0.00306
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 -0.00217 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 -0.00528 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00001 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 -0.00001 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.28494 0.30736 0.31307 0.36919 0.36919
1 1 S 1S 0.00000 0.00000 0.03278 0.00000 0.00000
2 2S 0.00000 0.00000 -0.12941 0.00000 0.00000
3 3S 0.00000 0.00000 0.12156 0.00000 0.00000
4 4S 0.00000 0.00000 -0.58509 0.00000 0.00000
5 5S 0.00000 0.00000 2.70797 0.00000 0.00000
6 6S 0.00000 0.00000 -2.31214 0.00000 0.00000
7 7PX 0.00000 0.10996 0.00000 0.00000 0.00000
8 7PY 0.10101 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 -0.07433 0.00000 0.00000 0.00000
11 8PY -0.07071 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.05835 0.00000 0.00000 0.00000
14 9PY 0.06847 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 -1.20863 0.00000 0.00000 0.00000
17 10PY -1.18278 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 1.49871 0.00000 0.00000 0.00000
20 11PY 1.50821 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 -0.03391 0.00000 0.85204
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.98385 0.00000
25 12D+2 0.00000 0.00000 0.05873 0.00000 0.49192
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.01165 0.00000 -0.04615
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 -0.05329 0.00000
30 13D+2 0.00000 0.00000 -0.02018 0.00000 -0.02665
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 -0.00288 0.00000 0.14088
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.16267 0.00000
35 14D+2 0.00000 0.00000 0.00499 0.00000 0.08134
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00065 0.00000 0.00000 0.00000
39 15F-1 0.00019 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 -0.00084 0.00000 0.00000 0.00000
43 15F-3 -0.00073 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 -0.00294 0.00000 0.00000 0.00000
46 16F-1 -0.00097 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00380 0.00000 0.00000 0.00000
50 16F-3 0.00375 0.00000 0.00000 0.00000 0.00000
51 17G 0 0.00000 0.00000 -0.00010 0.00000 0.00265
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00167 0.00000
54 17G+2 0.00000 0.00000 0.00014 0.00000 -0.00237
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 -0.00443 0.00000
58 17G+4 0.00000 0.00000 -0.00019 0.00000 -0.00313
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.39884 0.39884 0.40643 1.18454 1.18454
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V (A2U)--V V V V
Eigenvalues -- 1.20898 1.20898 1.22273 1.22273 1.22624
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V V V V V
Eigenvalues -- 1.22624 1.22715 1.26154 1.26154 1.27256
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V V V V V
Eigenvalues -- 1.41314 1.41314 1.45589 1.91303 3.18939
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15 9PZ -2.18259 0.00000 0.00000 0.00000 0.00000
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18 10PZ 2.40237 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 3.18939 3.21515 3.21515 3.23282 3.23282
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V V V V V
Eigenvalues -- 3.24332 3.24332 3.24681 3.35570 3.35570
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57 17G-3 0.00000 0.00000 0.00000 0.00000 0.05278
58 17G+4 0.00000 0.00000 0.73754 0.03732 0.00000
59 17G-4 0.00000 0.93314 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 3.38836 3.38836 3.39946 3.40149 3.40149
1 1 S 1S 0.00000 0.00000 -0.00248 0.00000 0.00000
2 2S 0.00000 0.00000 -0.00001 0.00000 0.00000
3 3S 0.00000 0.00000 -0.02389 0.00000 0.00000
4 4S 0.00000 0.00000 -0.07966 0.00000 0.00000
5 5S 0.00000 0.00000 0.08377 0.00000 0.00000
6 6S 0.00000 0.00000 -0.02813 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.33598 0.00000 0.00000
23 12D+1 0.00000 -0.67254 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 -0.58193 0.00000 0.00000
26 12D-2 -0.67254 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 -0.85097 0.00000 0.00000
28 13D+1 0.00000 1.70257 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 1.47392 0.00000 0.00000
31 13D-2 1.70257 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.77429 0.00000 0.00000
33 14D+1 0.00000 -1.54920 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 -1.34112 0.00000 0.00000
36 14D-2 -1.54920 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 -0.54060 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.66210
40 15F+2 0.00000 0.00000 0.00000 -0.41875 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.17095
44 16F 0 0.00000 0.00000 0.00000 0.99494 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 1.21854
47 16F+2 0.00000 0.00000 0.00000 0.77067 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.31463
51 17G 0 0.00000 0.00000 0.02701 0.00000 0.00000
52 17G+1 0.00000 -0.05168 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 -0.04027 0.00000 0.00000
55 17G-2 -0.02436 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.04557 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.05327 0.00000 0.00000
59 17G-4 0.06445 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
(A2U)--V V V V V
Eigenvalues -- 3.43263 3.43263 3.45105 3.45105 3.45709
1 1 S 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00300
8 7PY 0.00000 0.00000 -0.00330 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 -0.00330 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00753
11 8PY 0.00000 0.00000 0.00617 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00617 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00809
14 9PY 0.00000 0.00000 0.00790 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00790 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00871
17 10PY 0.00000 0.00000 -0.00551 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 -0.00551 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00111
20 11PY 0.00000 0.00000 0.00155 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00155 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.41773 0.00000
38 15F+1 0.00000 -0.53974 0.00000 0.00000 0.41759
39 15F-1 0.00000 0.00000 0.17054 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 -0.53929 0.00000
41 15F-2 -0.68273 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 -0.41808 0.00000 0.00000 -0.53910
43 15F-3 0.00000 0.00000 -0.66049 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 -0.77053 0.00000
45 16F+1 0.00000 0.99485 0.00000 0.00000 -0.77051
46 16F-1 0.00000 0.00000 -0.31457 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.99475 0.00000
48 16F-2 1.25840 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.77061 0.00000 0.00000 0.99473
50 16F-3 0.00000 0.00000 1.21832 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59
(T1U)--V (T1U)--V (T1U)--V (A1G)--V
Eigenvalues -- 5.49611 5.49611 5.53911 16.65200
1 1 S 1S 0.00000 0.00000 0.00000 0.57924
2 2S 0.00000 0.00000 0.00000 3.93782
3 3S 0.00000 0.00000 0.00000 5.95526
4 4S 0.00000 0.00000 0.00000 4.49191
5 5S 0.00000 0.00000 0.00000 -3.10471
6 6S 0.00000 0.00000 0.00000 0.89081
7 7PX 0.00000 0.00000 -0.42047 0.00000
8 7PY -0.41783 0.00000 0.00000 0.00000
9 7PZ 0.00000 -0.41783 0.00000 0.00000
10 8PX 0.00000 0.00000 -2.15653 0.00000
11 8PY -2.15613 0.00000 0.00000 0.00000
12 8PZ 0.00000 -2.15613 0.00000 0.00000
13 9PX 0.00000 0.00000 2.81690 0.00000
14 9PY 2.81297 0.00000 0.00000 0.00000
15 9PZ 0.00000 2.81297 0.00000 0.00000
16 10PX 0.00000 0.00000 -1.48882 0.00000
17 10PY -1.48829 0.00000 0.00000 0.00000
18 10PZ 0.00000 -1.48829 0.00000 0.00000
19 11PX 0.00000 0.00000 0.45091 0.00000
20 11PY 0.45118 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.45118 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00029
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 -0.00049
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 -0.00035
28 13D+1 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00060
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00005
33 14D+1 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 -0.00008
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00124 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00151 0.00000
39 15F-1 0.00051 0.00000 0.00000 0.00000
40 15F+2 0.00000 -0.00160 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 -0.00195 0.00000
43 15F-3 -0.00196 0.00000 0.00000 0.00000
44 16F 0 0.00000 -0.00274 0.00000 0.00000
45 16F+1 0.00000 0.00000 -0.00333 0.00000
46 16F-1 -0.00112 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00354 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00430 0.00000
50 16F-3 0.00434 0.00000 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000
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53 17G-1 0.00000 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08389
2 2S -0.14853 0.24763
3 3S 0.18830 -0.33436 0.50709
4 4S 0.00957 -0.02288 0.09281 0.07111
5 5S 0.05606 -0.10784 0.29429 0.17567 0.44493
6 6S 0.02250 -0.04421 0.12433 0.07613 0.19227
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00052 -0.00099 0.00263 0.00153 0.00389
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00017 -0.00030 0.00051 0.00014 0.00041
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 -0.00029 0.00052 -0.00088 -0.00025 -0.00071
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00022 0.00039 -0.00062 -0.00014 -0.00042
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00038 -0.00068 0.00108 0.00024 0.00073
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58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.00001
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.08311
7 7PX 0.00000 1.01362
8 7PY 0.00000 0.00000 1.01716
9 7PZ 0.00000 0.00000 0.00000 1.01716
10 8PX 0.00000 0.11276 0.00000 0.00000 0.01385
11 8PY 0.00000 0.00000 0.11590 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.11590 0.00000
13 9PX 0.00000 -0.07070 0.00000 0.00000 0.00460
14 9PY 0.00000 0.00000 -0.07795 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 -0.07795 0.00000
16 10PX 0.00000 -0.12348 0.00000 0.00000 0.00408
17 10PY 0.00000 0.00000 -0.13678 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 -0.13678 0.00000
19 11PX 0.00000 -0.06713 0.00000 0.00000 0.00229
20 11PY 0.00000 0.00000 -0.05515 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 -0.05515 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00168 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00017 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
11 8PY 0.01438
12 8PZ 0.00000 0.01438
13 9PX 0.00000 0.00000 0.12383
14 9PY 0.00346 0.00000 0.00000 0.13526
15 9PZ 0.00000 0.00346 0.00000 0.00000 0.13526
16 10PX 0.00000 0.00000 0.17855 0.00000 0.00000
17 10PY 0.00243 0.00000 0.00000 0.19922 0.00000
18 10PZ 0.00000 0.00243 0.00000 0.00000 0.19922
19 11PX 0.00000 0.00000 0.09773 0.00000 0.00000
20 11PY 0.00102 0.00000 0.00000 0.08079 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00002 0.00000 0.00000 0.00294
38 15F+1 0.00000 0.00000 0.00164 0.00000 0.00000
39 15F-1 0.00001 0.00000 0.00000 0.00120 0.00000
40 15F+2 0.00000 -0.00003 0.00000 0.00000 -0.00380
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 -0.00212 0.00000 0.00000
43 15F-3 -0.00003 0.00000 0.00000 -0.00465 0.00000
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46 16F-1 0.00002 0.00000 0.00000 0.00050 0.00000
47 16F+2 0.00000 -0.00006 0.00000 0.00000 -0.00159
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 10PX 0.25794
17 10PY 0.00000 0.29393
18 10PZ 0.00000 0.00000 0.29393
19 11PX 0.14118 0.00000 0.00000 0.07727
20 11PY 0.00000 0.11919 0.00000 0.00000 0.04833
21 11PZ 0.00000 0.00000 0.11919 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00434 0.00000 0.00000
38 15F+1 0.00237 0.00000 0.00000 0.00130 0.00000
39 15F-1 0.00000 0.00177 0.00000 0.00000 0.00072
40 15F+2 0.00000 0.00000 -0.00561 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 11PZ 0.04833
22 12D 0 0.00000 0.00002
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00007
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 12D-2 0.00000
27 13D 0 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 13D-2 0.00000
32 14D 0 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00006
38 15F+1 0.00000 0.00000 0.00004
39 15F-1 0.00000 0.00000 0.00000 0.00001
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00011
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00003
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 15F-2 0.00000
42 15F+3 0.00000 0.00007
43 15F-3 0.00000 0.00000 0.00016
44 16F 0 0.00000 0.00000 0.00000 0.00001
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00004 0.00000 0.00000
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 16F-1 0.00000
47 16F+2 0.00000 0.00002
48 16F-2 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00001
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00003
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 17G 0 0.00000
52 17G+1 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59
56 17G+3 0.00000
57 17G-3 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 1.99916 0.99958 0.99958 0.00000
2 2S 0.93170 0.46585 0.46585 0.00000
3 3S 1.00122 0.50061 0.50061 0.00000
4 4S 0.38917 0.19458 0.19458 0.00000
5 5S 1.17207 0.58604 0.58604 0.00000
6 6S 0.50660 0.25330 0.25330 0.00000
7 7PX 1.97453 0.98726 0.98726 0.00000
8 7PY 1.95603 0.98794 0.96810 0.01984
9 7PZ 1.95603 0.98794 0.96810 0.01984
10 8PX 0.05893 0.02946 0.02946 0.00000
11 8PY 0.05447 0.02846 0.02601 0.00245
12 8PZ 0.05447 0.02846 0.02601 0.00245
13 9PX 0.55801 0.27901 0.27901 0.00000
14 9PY 0.30303 0.29712 0.00590 0.29122
15 9PZ 0.30303 0.29712 0.00590 0.29122
16 10PX 0.97645 0.48823 0.48823 0.00000
17 10PY 0.52146 0.52149 -0.00003 0.52152
18 10PZ 0.52146 0.52149 -0.00003 0.52152
19 11PX 0.43190 0.21595 0.21595 0.00000
20 11PY 0.16472 0.16471 0.00001 0.16469
21 11PZ 0.16472 0.16471 0.00001 0.16469
22 12D 0 0.00002 0.00001 0.00001 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00006 0.00003 0.00003 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 -0.00001 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00001 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00008 0.00008 0.00000 0.00008
38 15F+1 0.00005 0.00003 0.00003 0.00000
39 15F-1 0.00001 0.00001 0.00000 0.00001
40 15F+2 0.00013 0.00013 0.00000 0.00013
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00009 0.00004 0.00004 0.00000
43 15F-3 0.00020 0.00020 0.00000 0.00020
44 16F 0 0.00003 0.00003 0.00000 0.00003
45 16F+1 0.00002 0.00001 0.00001 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00005 0.00005 0.00000 0.00005
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00003 0.00001 0.00001 0.00000
50 16F-3 0.00007 0.00007 0.00000 0.00007
51 17G 0 0.00000 0.00000 0.00000 0.00000
52 17G+1 0.00000 0.00000 0.00000 0.00000
53 17G-1 0.00000 0.00000 0.00000 0.00000
54 17G+2 0.00000 0.00000 0.00000 0.00000
55 17G-2 0.00000 0.00000 0.00000 0.00000
56 17G+3 0.00000 0.00000 0.00000 0.00000
57 17G-3 0.00000 0.00000 0.00000 0.00000
58 17G+4 0.00000 0.00000 0.00000 0.00000
59 17G-4 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 S 16.000000
Atomic-Atomic Spin Densities.
1
1 S 2.000000
Mulliken charges and spin densities:
1 2
1 S 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 S 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 29.1492
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= -14.9786 YY= -12.1141 ZZ= -12.1141
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.9097 YY= 0.9548 ZZ= 0.9548
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= -22.6115 YYYY= -15.0188 ZZZZ= -15.0188 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.2711 XXZZ= -6.2711 YYZZ= -5.0063
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-9.468958898902D+02 KE= 3.975078441181D+02
Symmetry AG KE= 2.847441313556D+02
Symmetry B1G KE= 3.877350869452D-37
Symmetry B2G KE= 3.877350869453D-37
Symmetry B3G KE=-9.175970852671D-54
Symmetry AU KE= 5.296664330257D-36
Symmetry B1U KE= 3.700754602217D+01
Symmetry B2U KE= 3.700754602217D+01
Symmetry B3U KE= 3.874862071816D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -92.012439 121.182013
2 (A1G)--O -9.012849 18.722544
3 (T1U)--O -6.704647 17.629890
4 (T1U)--O -6.704647 17.576184
5 (T1U)--O -6.684859 17.576184
6 (A1G)--O -0.984806 2.467508
7 O -0.480533 1.744420
8 O -0.480533 1.855177
9 O -0.423140 1.855177
10 V 0.284944 0.776339
11 V 0.284944 0.776339
12 V 0.307362 0.859195
13 V 0.313071 1.096495
14 V 0.369187 0.811609
15 V 0.369187 0.811609
16 V 0.398836 0.810305
17 V 0.398836 0.810305
18 V 0.406432 0.812650
19 V 1.184542 1.442066
20 V 1.184542 1.442066
21 V 1.208985 1.441555
22 (A2U)--V 1.208985 1.441555
23 V 1.222726 1.448314
24 V 1.222726 1.448314
25 V 1.226240 1.448575
26 V 1.226240 2.304320
27 V 1.227145 2.304320
28 V 1.261542 2.306162
29 V 1.261542 2.306162
30 V 1.272558 2.305585
31 V 1.413140 3.945259
32 V 1.413140 3.945259
33 V 1.455894 3.960718
34 V 1.913026 6.605202
35 V 3.189391 3.756500
36 V 3.189391 3.756500
37 V 3.215147 3.756500
38 V 3.215147 3.756500
39 V 3.232815 3.763487
40 V 3.232815 3.763487
41 V 3.243317 3.767088
42 V 3.243317 3.767088
43 V 3.246808 3.768137
44 V 3.355703 5.675112
45 V 3.355703 5.675112
46 V 3.388358 5.670974
47 V 3.388358 5.670974
48 V 3.399457 5.669871
49 V 3.401494 4.610461
50 V 3.401494 4.610461
51 (A2U)--V 3.432631 4.610972
52 V 3.432631 4.610972
53 V 3.451046 4.611610
54 V 3.451046 4.611610
55 V 3.457095 4.611785
56 (T1U)--V 5.496111 11.113244
57 (T1U)--V 5.496111 11.113244
58 (T1U)--V 5.539106 11.071545
59 (A1G)--V 16.652004 28.811445
Total kinetic energy from orbitals= 4.012181983981D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -3.980750 1.990375 1.990375
--------------------------------------------------------
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 -3.9808 -163.207 -58.236 -54.440 1.0000 0.0000 0.0000
1 S(33) Bbb 1.9904 81.604 29.118 27.220 0.0000 0.0000 1.0000
Bcc 1.9904 81.604 29.118 27.220 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Mar 29 18:17:22 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\S1(3)\LOOS\29-Mar-2019\
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
0,3\S\\Version=ES64L-G09RevD.01\HF=-397.5066307\MP2=-397.6993246\MP3=-
397.7173402\PUHF=-397.5066307\PMP2-0=-397.6993246\MP4SDQ=-397.7181246\
CCSD=-397.7176478\CCSD(T)=-397.7246049\RMSD=7.554e-09\PG=OH [O(S1)]\\@
When I told the people of Northern Ireland that I was
an atheist, a woman in the audience stood up and said,
"Yes, but is it the God of the Catholics or the God
of the Protestants in whom you don't believe?"
-- Quentin Crisp
Job cpu time: 0 days 0 hours 5 minutes 52.7 seconds.
File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Mar 29 18:17:22 2019.
Reference in New Issue Copy Permalink