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srDFT_G2/G09/Large_core/Molecules/vtz/S2.out
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2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=S2.inp
Output=S2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193310.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193311.
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
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Wed Mar 27 05:11:05 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
S
S 1 R
Variables:
R 1.91216
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 32 32
AtmWgt= 31.9720718 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 16.0000000 16.0000000
Leave Link 101 at Wed Mar 27 05:11:05 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
2 16 0 0.000000 0.000000 1.912155
---------------------------------------------------------------------
Stoichiometry S2(3)
Framework group D*H[C*(S.S)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.956078
2 16 0 0.000000 0.000000 -0.956078
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951
Leave Link 202 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 26 primitive shells out of 120 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862
0.3741000000D+06 0.5425113228D-04
0.5605000000D+05 0.4211790315D-03
0.1276000000D+05 0.2208660086D-02
0.3615000000D+04 0.9199598750D-02
0.1183000000D+04 0.3213735190D-01
0.4288000000D+03 0.9474510879D-01
0.1678000000D+03 0.2238325198D+00
0.6947000000D+02 0.3748153925D+00
0.2984000000D+02 0.3296923919D+00
0.1272000000D+02 0.8466651172D-01
0.5244000000D+01 -0.1203631365D-02
Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862
0.3615000000D+04 -0.6417861173D-05
0.1183000000D+04 -0.1906784738D-03
0.4288000000D+03 -0.1488973130D-02
0.1678000000D+03 -0.1015373592D-01
0.6947000000D+02 -0.4321086128D-01
0.2984000000D+02 -0.1051992395D+00
0.1272000000D+02 0.3204684289D-01
0.5244000000D+01 0.5225213045D+00
0.2219000000D+01 0.5465588535D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862
0.1183000000D+04 0.4301058736D-05
0.1678000000D+03 0.2119665796D-03
0.6947000000D+02 0.8527390273D-03
0.2984000000D+02 0.4419341710D-02
0.1272000000D+02 -0.1086181378D-02
0.5244000000D+01 -0.7362011711D-01
0.2219000000D+01 -0.3499851706D+00
0.3490000000D+00 0.1160022394D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862
0.7767000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862
0.1322000000D+00 0.1000000000D+01
Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862
0.5744000000D+03 0.2495012134D-02
0.1358000000D+03 0.1985550782D-01
0.4319000000D+02 0.9117959218D-01
0.1587000000D+02 0.2622309055D+00
0.6208000000D+01 0.4468316811D+00
0.2483000000D+01 0.3655010168D+00
Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.806724995862
0.1358000000D+03 -0.7091748681D-05
0.4319000000D+02 -0.1065836619D-02
0.1587000000D+02 -0.5910788532D-02
0.6208000000D+01 -0.2268816359D-01
0.2483000000D+01 -0.1079400613D-01
0.3229000000D+00 0.1005933734D+01
Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.806724995862
0.8688000000D+00 0.1000000000D+01
Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862
0.1098000000D+00 0.1000000000D+01
Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862
0.2690000000D+00 0.1000000000D+01
Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862
0.8190000000D+00 0.1000000000D+01
Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.806724995862
0.5570000000D+00 0.1000000000D+01
Atom S2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.806724995862
0.3741000000D+06 0.5425113228D-04
0.5605000000D+05 0.4211790315D-03
0.1276000000D+05 0.2208660086D-02
0.3615000000D+04 0.9199598750D-02
0.1183000000D+04 0.3213735190D-01
0.4288000000D+03 0.9474510879D-01
0.1678000000D+03 0.2238325198D+00
0.6947000000D+02 0.3748153925D+00
0.2984000000D+02 0.3296923919D+00
0.1272000000D+02 0.8466651172D-01
0.5244000000D+01 -0.1203631365D-02
Atom S2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.806724995862
0.3615000000D+04 -0.6417861173D-05
0.1183000000D+04 -0.1906784738D-03
0.4288000000D+03 -0.1488973130D-02
0.1678000000D+03 -0.1015373592D-01
0.6947000000D+02 -0.4321086128D-01
0.2984000000D+02 -0.1051992395D+00
0.1272000000D+02 0.3204684289D-01
0.5244000000D+01 0.5225213045D+00
0.2219000000D+01 0.5465588535D+00
Atom S2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 -1.806724995862
0.1183000000D+04 0.4301058736D-05
0.1678000000D+03 0.2119665796D-03
0.6947000000D+02 0.8527390273D-03
0.2984000000D+02 0.4419341710D-02
0.1272000000D+02 -0.1086181378D-02
0.5244000000D+01 -0.7362011711D-01
0.2219000000D+01 -0.3499851706D+00
0.3490000000D+00 0.1160022394D+01
Atom S2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.806724995862
0.7767000000D+00 0.1000000000D+01
Atom S2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.806724995862
0.1322000000D+00 0.1000000000D+01
Atom S2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.806724995862
0.5744000000D+03 0.2495012134D-02
0.1358000000D+03 0.1985550782D-01
0.4319000000D+02 0.9117959218D-01
0.1587000000D+02 0.2622309055D+00
0.6208000000D+01 0.4468316811D+00
0.2483000000D+01 0.3655010168D+00
Atom S2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.806724995862
0.1358000000D+03 -0.7091748681D-05
0.4319000000D+02 -0.1065836619D-02
0.1587000000D+02 -0.5910788532D-02
0.6208000000D+01 -0.2268816359D-01
0.2483000000D+01 -0.1079400613D-01
0.3229000000D+00 0.1005933734D+01
Atom S2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.806724995862
0.8688000000D+00 0.1000000000D+01
Atom S2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.806724995862
0.1098000000D+00 0.1000000000D+01
Atom S2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.806724995862
0.2690000000D+00 0.1000000000D+01
Atom S2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.806724995862
0.8190000000D+00 0.1000000000D+01
Atom S2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.806724995862
0.5570000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 9 symmetry adapted cartesian basis functions of B2G symmetry.
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
There are 9 symmetry adapted cartesian basis functions of B2U symmetry.
There are 9 symmetry adapted cartesian basis functions of B3U symmetry.
There are 15 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 3 symmetry adapted basis functions of AU symmetry.
There are 15 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.
68 basis functions, 188 primitive gaussians, 78 cartesian basis functions
17 alpha electrons 15 beta electrons
nuclear repulsion energy 70.8464211727 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 68 RedAO= T EigKep= 4.78D-03 NBF= 15 3 8 8 3 15 8 8
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
Leave Link 302 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 05:11:06 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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= -794.268732028776
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG)
(PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG)
(PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
(DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG)
(PIG) (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIU)
(PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG)
(PIG) (SGU) (SGG) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Wed Mar 27 05:11:06 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=4806336.
IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873
LenX= 32790873 LenY= 32784348
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -795.048729572570
DIIS: error= 8.01D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -795.048729572570 IErMin= 1 ErrMin= 8.01D-02
ErrMax= 8.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01
IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.264 Goal= None Shift= 0.000
GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.82D-03 MaxDP=6.32D-02 OVMax= 2.82D-02
Cycle 2 Pass 1 IDiag 1:
E= -795.064468818851 Delta-E= -0.015739246280 Rises=F Damp=T
DIIS: error= 3.95D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -795.064468818851 IErMin= 2 ErrMin= 3.95D-02
ErrMax= 3.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-02 BMatP= 1.79D-01
IDIUse=3 WtCom= 6.05D-01 WtEn= 3.95D-01
Coeff-Com: -0.978D+00 0.198D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.592D+00 0.159D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=1.42D-03 MaxDP=3.06D-02 DE=-1.57D-02 OVMax= 5.81D-03
Cycle 3 Pass 1 IDiag 1:
E= -795.080922821826 Delta-E= -0.016454002976 Rises=F Damp=F
DIIS: error= 1.17D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -795.080922821826 IErMin= 3 ErrMin= 1.17D-03
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 4.42D-02
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
Coeff-Com: 0.150D+00-0.314D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.148D+00-0.310D+00 0.116D+01
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=2.47D-04 MaxDP=4.72D-03 DE=-1.65D-02 OVMax= 4.18D-03
Cycle 4 Pass 1 IDiag 1:
E= -795.081002535220 Delta-E= -0.000079713393 Rises=F Damp=F
DIIS: error= 2.99D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -795.081002535220 IErMin= 4 ErrMin= 2.99D-04
ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 6.31D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03
Coeff-Com: 0.545D-01-0.111D+00 0.108D+00 0.949D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.544D-01-0.111D+00 0.108D+00 0.949D+00
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=3.23D-05 MaxDP=5.90D-04 DE=-7.97D-05 OVMax= 7.67D-04
Cycle 5 Pass 1 IDiag 1:
E= -795.081006396458 Delta-E= -0.000003861238 Rises=F Damp=F
DIIS: error= 7.37D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -795.081006396458 IErMin= 5 ErrMin= 7.37D-05
ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.75D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.760D-02 0.159D-01-0.582D-02-0.312D+00 0.131D+01
Coeff: -0.760D-02 0.159D-01-0.582D-02-0.312D+00 0.131D+01
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=1.34D-05 MaxDP=2.63D-04 DE=-3.86D-06 OVMax= 2.53D-04
Cycle 6 Pass 1 IDiag 1:
E= -795.081006690105 Delta-E= -0.000000293647 Rises=F Damp=F
DIIS: error= 1.38D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -795.081006690105 IErMin= 6 ErrMin= 1.38D-05
ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 1.70D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.129D-02 0.269D-02-0.711D-02-0.369D-01 0.102D+00 0.941D+00
Coeff: -0.129D-02 0.269D-02-0.711D-02-0.369D-01 0.102D+00 0.941D+00
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=1.50D-06 MaxDP=2.59D-05 DE=-2.94D-07 OVMax= 4.97D-05
Cycle 7 Pass 1 IDiag 1:
E= -795.081006696564 Delta-E= -0.000000006459 Rises=F Damp=F
DIIS: error= 2.83D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -795.081006696564 IErMin= 7 ErrMin= 2.83D-06
ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 4.30D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.164D-03 0.336D-03-0.181D-02 0.765D-02-0.246D-01 0.712D-01
Coeff-Com: 0.947D+00
Coeff: -0.164D-03 0.336D-03-0.181D-02 0.765D-02-0.246D-01 0.712D-01
Coeff: 0.947D+00
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=2.50D-07 MaxDP=2.45D-06 DE=-6.46D-09 OVMax= 6.88D-06
Cycle 8 Pass 1 IDiag 1:
E= -795.081006696908 Delta-E= -0.000000000344 Rises=F Damp=F
DIIS: error= 8.25D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -795.081006696908 IErMin= 8 ErrMin= 8.25D-07
ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.97D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.154D-05-0.509D-05 0.237D-03 0.281D-02-0.799D-02-0.673D-01
Coeff-Com: 0.896D-01 0.983D+00
Coeff: -0.154D-05-0.509D-05 0.237D-03 0.281D-02-0.799D-02-0.673D-01
Coeff: 0.896D-01 0.983D+00
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=1.04D-07 MaxDP=1.68D-06 DE=-3.44D-10 OVMax= 3.31D-06
Cycle 9 Pass 1 IDiag 1:
E= -795.081006696943 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 1.56D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -795.081006696943 IErMin= 9 ErrMin= 1.56D-07
ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.79D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.175D-04-0.333D-04 0.207D-04-0.824D-03 0.241D-02 0.140D-01
Coeff-Com: -0.581D-01-0.279D+00 0.132D+01
Coeff: 0.175D-04-0.333D-04 0.207D-04-0.824D-03 0.241D-02 0.140D-01
Coeff: -0.581D-01-0.279D+00 0.132D+01
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=2.27D-08 MaxDP=2.78D-07 DE=-3.47D-11 OVMax= 8.22D-07
Cycle 10 Pass 1 IDiag 1:
E= -795.081006696943 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.08D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -795.081006696943 IErMin=10 ErrMin= 2.08D-08
ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 6.22D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.113D-05 0.190D-05 0.132D-05 0.122D-03-0.490D-03-0.941D-03
Coeff-Com: 0.102D-01 0.394D-01-0.281D+00 0.123D+01
Coeff: -0.113D-05 0.190D-05 0.132D-05 0.122D-03-0.490D-03-0.941D-03
Coeff: 0.102D-01 0.394D-01-0.281D+00 0.123D+01
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=3.66D-09 MaxDP=7.14D-08 DE=-3.41D-13 OVMax= 6.58D-08
SCF Done: E(ROHF) = -795.081006697 A.U. after 10 cycles
NFock= 10 Conv=0.37D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.949579243516D+02 PE=-2.034969732855D+03 EE= 3.740843806337D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 05:11:07 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 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= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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 4.89D-04
Largest core mixing into a valence orbital is 1.83D-04
Largest valence mixing into a core orbital is 5.16D-04
Largest core mixing into a valence orbital is 2.19D-04
Range of M.O.s used for correlation: 11 68
NBasis= 68 NAE= 17 NBE= 15 NFC= 10 NFV= 0
NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53
Singles contribution to E2= -0.7837719318D-02
Leave Link 801 at Wed Mar 27 05:11:07 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33219109
LASXX= 78741 LTotXX= 78741 LenRXX= 163661
LTotAB= 84920 MaxLAS= 703598 LenRXY= 0
NonZer= 242402 LenScr= 720896 LnRSAI= 703598
LnScr1= 1572864 LExtra= 0 Total= 3161019
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 33219109
LASXX= 58091 LTotXX= 58091 LenRXX= 106323
LTotAB= 48232 MaxLAS= 502570 LenRXY= 0
NonZer= 164414 LenScr= 720896 LnRSAI= 502570
LnScr1= 1441792 LExtra= 0 Total= 2771581
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.2052158168D-01 E2= -0.4666706655D-01
alpha-beta T2 = 0.1079767852D+00 E2= -0.2410567343D+00
beta-beta T2 = 0.2766360015D-01 E2= -0.4239737681D-01
ANorm= 0.1078687816D+01
E2 = -0.3379588970D+00 EUMP2 = -0.79541896559390D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.79508100670D+03 E(PMP2)= -0.79541896559D+03
Leave Link 804 at Wed Mar 27 05:11:09 2019, MaxMem= 33554432 cpu: 1.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 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=4702969.
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= 2346 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= 102
NAB= 35 NAA= 21 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
MP4(R+Q)= 0.32291702D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.4483936D-01 conv= 1.00D-05.
RLE energy= -0.3245422418
E3= -0.18558703D-01 EROMP3= -0.79543752430D+03
E4(SDQ)= 0.13712599D-02 ROMP4(SDQ)= -0.79543615304D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32396686 E(Corr)= -795.40497356
NORM(A)= 0.10712759D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 4.8165160D-01 conv= 1.00D-05.
RLE energy= -0.3345426879
DE(Corr)= -0.34267801 E(CORR)= -795.42368470 Delta=-1.87D-02
NORM(A)= 0.10746964D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.5311860D-01 conv= 1.00D-05.
RLE energy= -0.3438299339
DE(Corr)= -0.34828176 E(CORR)= -795.42928845 Delta=-5.60D-03
NORM(A)= 0.10795200D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.7927167D-01 conv= 1.00D-05.
RLE energy= -0.3523362389
DE(Corr)= -0.34971124 E(CORR)= -795.43071793 Delta=-1.43D-03
NORM(A)= 0.10845107D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.6394742D-02 conv= 1.00D-05.
RLE energy= -0.3537235794
DE(Corr)= -0.35334152 E(CORR)= -795.43434822 Delta=-3.63D-03
NORM(A)= 0.10854840D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 4.1531595D-03 conv= 1.00D-05.
RLE energy= -0.3539409499
DE(Corr)= -0.35385265 E(CORR)= -795.43485935 Delta=-5.11D-04
NORM(A)= 0.10856421D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 7.4815794D-04 conv= 1.00D-05.
RLE energy= -0.3539320013
DE(Corr)= -0.35393238 E(CORR)= -795.43493908 Delta=-7.97D-05
NORM(A)= 0.10856418D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.3388394D-04 conv= 1.00D-05.
RLE energy= -0.3539339114
DE(Corr)= -0.35393382 E(CORR)= -795.43494052 Delta=-1.44D-06
NORM(A)= 0.10856425D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 6.0319773D-05 conv= 1.00D-05.
RLE energy= -0.3539332220
DE(Corr)= -0.35393313 E(CORR)= -795.43493983 Delta= 6.91D-07
NORM(A)= 0.10856423D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.6995207D-05 conv= 1.00D-05.
RLE energy= -0.3539334471
DE(Corr)= -0.35393349 E(CORR)= -795.43494019 Delta=-3.60D-07
NORM(A)= 0.10856424D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 5.3827797D-06 conv= 1.00D-05.
RLE energy= -0.3539333944
DE(Corr)= -0.35393338 E(CORR)= -795.43494007 Delta= 1.15D-07
NORM(A)= 0.10856424D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.7562277D-06 conv= 1.00D-05.
RLE energy= -0.3539334109
DE(Corr)= -0.35393341 E(CORR)= -795.43494011 Delta=-3.43D-08
NORM(A)= 0.10856424D+01
CI/CC converged in 12 iterations to DelEn=-3.43D-08 Conv= 1.00D-07 ErrA1= 1.76D-06 Conv= 1.00D-05
Largest amplitude= 8.36D-02
Time for triples= 98.16 seconds.
T4(CCSD)= -0.20185328D-01
T5(CCSD)= -0.76999001D-04
CCSD(T)= -0.79545520243D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 05:19:43 2019, MaxMem= 33554432 cpu: 106.8
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG)
(PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG)
(PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
(DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG)
(PIG) (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIU)
(PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIG) (PIG)
(SGG) (SGU) (SGG) (SGU)
The electronic state is 3-SGG.
Alpha occ. eigenvalues -- -92.02141 -92.02140 -9.02033 -9.02002 -6.70555
Alpha occ. eigenvalues -- -6.70555 -6.70549 -6.70549 -6.69784 -6.69695
Alpha occ. eigenvalues -- -1.10712 -0.86063 -0.53566 -0.52835 -0.52835
Alpha occ. eigenvalues -- -0.36840 -0.36840
Alpha virt. eigenvalues -- 0.12191 0.31817 0.36390 0.36390 0.37639
Alpha virt. eigenvalues -- 0.42762 0.42762 0.42848 0.44413 0.44413
Alpha virt. eigenvalues -- 0.44815 0.44815 0.57382 0.57382 0.72494
Alpha virt. eigenvalues -- 0.81490 0.83774 0.83774 1.13566 1.60893
Alpha virt. eigenvalues -- 1.63750 1.63750 1.70379 1.70379 1.76659
Alpha virt. eigenvalues -- 1.76659 1.81139 1.81139 1.84040 1.84040
Alpha virt. eigenvalues -- 1.90269 1.90269 1.90561 1.93720 1.93720
Alpha virt. eigenvalues -- 2.01166 2.01166 2.14383 2.19576 2.19576
Alpha virt. eigenvalues -- 2.19905 2.19905 2.20751 2.20751 2.28117
Alpha virt. eigenvalues -- 2.81621 2.81621 2.86583 3.16028 3.69811
Alpha virt. eigenvalues -- 4.95324
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -92.02141 -92.02140 -9.02033 -9.02002 -6.70555
1 1 S 1S 0.70657 0.70657 -0.19577 -0.19583 -0.00099
2 2S 0.00225 0.00227 0.69777 0.69758 0.00408
3 3S 0.00018 0.00025 -0.00539 -0.00643 -0.00066
4 4S -0.00044 -0.00049 0.04870 0.04919 -0.00087
5 5S -0.00005 0.00001 0.00144 0.00149 0.00030
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 -0.00005 -0.00006 -0.00271 -0.00270 0.68629
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 -0.00002 -0.00014 0.00007 0.00134 -0.00355
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 0.00004 0.00007 -0.00098 -0.00102 0.04443
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 0.00001 -0.00001 -0.00015 -0.00021 0.00119
18 10D 0 0.00000 0.00006 0.00000 -0.00058 0.00030
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 0.00001 0.00029 0.00009 -0.00084
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 12F 0 0.00000 -0.00002 -0.00003 0.00009 -0.00010
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 S 1S 0.70657 -0.70657 -0.19577 0.19583 -0.00099
36 2S 0.00225 -0.00227 0.69777 -0.69758 0.00408
37 3S 0.00018 -0.00025 -0.00539 0.00643 -0.00066
38 4S -0.00044 0.00049 0.04870 -0.04919 -0.00087
39 5S -0.00005 -0.00001 0.00144 -0.00149 0.00030
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00005 -0.00006 0.00271 -0.00270 -0.68629
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00002 -0.00014 -0.00007 0.00134 0.00355
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ -0.00004 0.00007 0.00098 -0.00102 -0.04443
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ -0.00001 -0.00001 0.00015 -0.00021 -0.00119
52 10D 0 0.00000 -0.00006 0.00000 0.00058 0.00030
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 -0.00001 0.00029 -0.00009 -0.00084
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.00002 0.00003 0.00009 0.00010
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
Eigenvalues -- -6.70555 -6.70549 -6.70549 -6.69784 -6.69695
1 1 S 1S -0.00085 0.00000 0.00000 0.00000 0.00000
2 2S 0.00389 0.00000 0.00000 0.00000 0.00000
3 3S 0.00032 0.00000 0.00000 0.00000 0.00000
4 4S -0.00166 0.00000 0.00000 0.00000 0.00000
5 5S 0.00570 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.68686 0.00000 0.68685 0.00000
7 6PY 0.00000 0.00000 0.68686 0.00000 0.68685
8 6PZ 0.68649 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.00361 0.00000 -0.00409 0.00000
10 7PY 0.00000 0.00000 -0.00361 0.00000 -0.00409
11 7PZ -0.00751 0.00000 0.00000 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.00111 0.00000 -0.00142
51 9PZ -0.00138 0.00000 0.00000 0.00000 0.00000
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(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
Eigenvalues -- -1.10712 -0.86063 -0.53566 -0.52835 -0.52835
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2 2S -0.19612 -0.21325 -0.07366 0.00000 0.00000
3 3S 0.39575 0.43569 0.12130 0.00000 0.00000
4 4S 0.04370 0.06127 0.02818 0.00000 0.00000
5 5S 0.18770 0.30475 0.21144 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.16429 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.16429
8 6PZ 0.05951 -0.04988 -0.17744 0.00000 0.00000
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11 7PZ -0.10529 0.10300 0.37949 0.00000 0.00000
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36 2S -0.19612 0.21325 -0.07366 0.00000 0.00000
37 3S 0.39575 -0.43569 0.12130 0.00000 0.00000
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39 5S 0.18770 -0.30475 0.21144 0.00000 0.00000
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45 7PZ 0.10529 0.10300 -0.37949 0.00000 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.14423
48 8PZ 0.04322 0.04397 -0.15477 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.21093
51 9PZ 0.01474 0.03165 -0.16167 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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(PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- -0.36840 -0.36840 0.12191 0.31817 0.36390
1 1 S 1S 0.00000 0.00000 0.02231 0.01373 0.00000
2 2S 0.00000 0.00000 -0.12799 0.05593 0.00000
3 3S 0.00000 0.00000 0.10057 0.32567 0.00000
4 4S 0.00000 0.00000 0.00326 0.00017 0.00000
5 5S 0.00000 0.00000 1.43918 -0.16271 0.00000
6 6PX -0.18195 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.18195 0.00000 0.00000 0.05300
8 6PZ 0.00000 0.00000 0.11193 0.03414 0.00000
9 7PX 0.42279 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.42279 0.00000 0.00000 -0.55615
11 7PZ 0.00000 0.00000 -0.33238 -0.46787 0.00000
12 8PX 0.17107 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.17107 0.00000 0.00000 0.00352
14 8PZ 0.00000 0.00000 -0.09317 0.00595 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.00000 0.12799 0.05593 0.00000
37 3S 0.00000 0.00000 -0.10057 0.32567 0.00000
38 4S 0.00000 0.00000 -0.00326 0.00017 0.00000
39 5S 0.00000 0.00000 -1.43918 -0.16271 0.00000
40 6PX 0.18195 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.18195 0.00000 0.00000 0.05300
42 6PZ 0.00000 0.00000 0.11193 -0.03414 0.00000
43 7PX -0.42279 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 -0.42279 0.00000 0.00000 -0.55615
45 7PZ 0.00000 0.00000 -0.33238 0.46787 0.00000
46 8PX -0.17107 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 -0.17107 0.00000 0.00000 0.00352
48 8PZ 0.00000 0.00000 -0.09317 -0.00595 0.00000
49 9PX -0.33876 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 -0.33876 0.00000 0.00000 0.68715
51 9PZ 0.00000 0.00000 -1.35904 -0.79348 0.00000
52 10D 0 0.00000 0.00000 -0.08353 0.20747 0.00000
53 10D+1 0.02581 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.02581 0.00000 0.00000 -0.33474
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.07063 0.11405 0.00000
58 11D+1 0.02114 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.02114 0.00000 0.00000 -0.08114
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.01994 -0.00399 0.00000
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65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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(PIU)--V (SGU)--V (SGG)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.36390 0.37639 0.42762 0.42762 0.42848
1 1 S 1S 0.00000 0.00096 -0.05143 0.00000 0.00000
2 2S 0.00000 -0.03146 -0.07518 0.00000 0.00000
3 3S 0.00000 -0.06557 -0.97049 0.00000 0.00000
4 4S 0.00000 -0.09291 -0.02046 0.00000 0.00000
5 5S 0.00000 2.02711 1.14090 0.00000 0.00000
6 6PX 0.05300 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.15495 0.04694 0.00000 0.00000
9 7PX -0.55615 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.32627 -0.48118 0.00000 0.00000
12 8PX 0.00352 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.17774 -0.00552 0.00000 0.00000
15 9PX 0.68715 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 -1.90305 0.61395 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.09120 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.09120
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29 12F+1 -0.01229 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 -0.02029 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.03146 -0.07518 0.00000 0.00000
37 3S 0.00000 0.06557 -0.97049 0.00000 0.00000
38 4S 0.00000 0.09291 -0.02046 0.00000 0.00000
39 5S 0.00000 -2.02711 1.14090 0.00000 0.00000
40 6PX 0.05300 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 -0.15495 -0.04694 0.00000 0.00000
43 7PX -0.55615 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.32627 0.48118 0.00000 0.00000
46 8PX 0.00352 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.17774 0.00552 0.00000 0.00000
49 9PX 0.68715 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 -1.90305 -0.61395 0.00000 0.00000
52 10D 0 0.00000 -0.66877 -0.20112 0.00000 0.00000
53 10D+1 -0.33474 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.59719 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.59719
57 11D 0 0.00000 -0.00538 -0.00467 0.00000 0.00000
58 11D+1 -0.08114 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.09120 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.09120
62 12F 0 0.00000 -0.07477 -0.01978 0.00000 0.00000
63 12F+1 -0.01229 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.02029 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.02029
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (DLTU)--
Eigenvalues -- 0.44413 0.44413 0.44815 0.44815 0.57382
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 6PX 0.09545 0.00000 0.00000 -0.08642 0.00000
7 6PY 0.00000 0.09545 -0.08642 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX -0.84118 0.00000 0.00000 0.62818 0.00000
10 7PY 0.00000 -0.84118 0.62818 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.02726 0.00000 0.00000 0.03858 0.00000
13 8PY 0.00000 -0.02726 0.03858 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 1.35303 0.00000 0.00000 -0.47870 0.00000
16 9PY 0.00000 1.35303 -0.47870 0.00000 0.00000
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24 11D+1 0.03005 0.00000 0.00000 0.10362 0.00000
25 11D-1 0.00000 0.03005 0.10362 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.11617
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.02161 0.00000 0.00000 0.00510 0.00000
30 12F-1 0.00000 0.02161 0.00510 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.01763
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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41 6PY 0.00000 -0.09545 -0.08642 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.84118 0.00000 0.00000 0.62818 0.00000
44 7PY 0.00000 0.84118 0.62818 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.02726 0.00000 0.00000 0.03858 0.00000
47 8PY 0.00000 0.02726 0.03858 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX -1.35303 0.00000 0.00000 -0.47870 0.00000
50 9PY 0.00000 -1.35303 -0.47870 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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53 10D+1 -0.03950 0.00000 0.00000 -0.40284 0.00000
54 10D-1 0.00000 -0.03950 -0.40284 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 -0.69018
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.03005 0.00000 0.00000 -0.10362 0.00000
59 11D-1 0.00000 0.03005 -0.10362 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.11617
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-1 0.00000 -0.02161 0.00510 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.01763
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.57382 0.72494 0.81490 0.83774 0.83774
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2 2S 0.00000 -0.16449 0.11005 0.00000 0.00000
3 3S 0.00000 -1.52428 0.90551 0.00000 0.00000
4 4S 0.00000 -0.20635 0.05032 0.00000 0.00000
5 5S 0.00000 3.83201 -0.53940 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.02657
7 6PY 0.00000 0.00000 0.00000 0.02657 0.00000
8 6PZ 0.00000 -0.07773 0.01256 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00666
10 7PY 0.00000 0.00000 0.00000 -0.00666 0.00000
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(SGU)--V (SGG)--V (PIU)--V (PIU)--V (DLTG)--
Eigenvalues -- 1.13566 1.60893 1.63750 1.63750 1.70379
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14 8PZ -0.02378 -0.15590 0.00000 0.00000 0.00000
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45 7PZ -1.56938 -0.12693 0.00000 0.00000 0.00000
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47 8PY 0.00000 0.00000 0.07180 0.00000 0.00000
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50 9PY 0.00000 0.00000 -0.05043 0.00000 0.00000
51 9PZ -2.47881 -0.00389 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(DLTG)-- (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)--
Eigenvalues -- 1.70379 1.76659 1.76659 1.81139 1.81139
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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(PHIU)-- (PHIU)-- (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.84040 1.84040 1.90269 1.90269 1.90561
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2 2S 0.00000 0.00000 0.00000 0.00000 0.08020
3 3S 0.00000 0.00000 0.00000 0.00000 0.00692
4 4S 0.00000 0.00000 0.00000 0.00000 -0.34361
5 5S 0.00000 0.00000 0.00000 0.00000 2.67811
6 6PX 0.00000 0.00000 -0.03891 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.03891 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00232
9 7PX 0.00000 0.00000 -0.16151 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.16151 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.99890
12 8PX 0.00000 0.00000 0.12155 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.12155 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.07742
15 9PX 0.00000 0.00000 -0.33767 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.33767 0.00000
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36 2S 0.00000 0.00000 0.00000 0.00000 -0.08020
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00692
38 4S 0.00000 0.00000 0.00000 0.00000 0.34361
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45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.99890
46 8PX 0.00000 0.00000 -0.12155 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 -0.12155 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.07742
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50 9PY 0.00000 0.00000 0.00000 0.33767 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -1.31642
52 10D 0 0.00000 0.00000 0.00000 0.00000 -1.47856
53 10D+1 0.00000 0.00000 0.98910 0.00000 0.00000
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.85170
58 11D+1 0.00000 0.00000 -0.90106 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+1 0.00000 0.00000 -0.07109 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 -0.07109 0.00000
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67 12F+3 0.69797 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.69797 0.00000 0.00000 0.00000
51 52 53 54 55
(PHIG)-- (PHIG)-- (PIU)--V (PIU)--V (SGG)--V
Eigenvalues -- 1.93720 1.93720 2.01166 2.01166 2.14383
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.01412
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02012
3 3S 0.00000 0.00000 0.00000 0.00000 -0.32800
4 4S 0.00000 0.00000 0.00000 0.00000 -0.12344
5 5S 0.00000 0.00000 0.00000 0.00000 0.10542
6 6PX 0.00000 0.00000 0.00000 0.06682 0.00000
7 6PY 0.00000 0.00000 0.06682 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.35158
9 7PX 0.00000 0.00000 0.00000 0.00850 0.00000
10 7PY 0.00000 0.00000 0.00850 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.25847
12 8PX 0.00000 0.00000 0.00000 -0.16241 0.00000
13 8PY 0.00000 0.00000 -0.16241 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.99660
15 9PX 0.00000 0.00000 0.00000 -0.01752 0.00000
16 9PY 0.00000 0.00000 -0.01752 0.00000 0.00000
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36 2S 0.00000 0.00000 0.00000 0.00000 -0.02012
37 3S 0.00000 0.00000 0.00000 0.00000 -0.32800
38 4S 0.00000 0.00000 0.00000 0.00000 -0.12344
39 5S 0.00000 0.00000 0.00000 0.00000 0.10542
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42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.35158
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44 7PY 0.00000 0.00000 0.00850 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -1.25847
46 8PX 0.00000 0.00000 0.00000 -0.16241 0.00000
47 8PY 0.00000 0.00000 -0.16241 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.99660
49 9PX 0.00000 0.00000 0.00000 -0.01752 0.00000
50 9PY 0.00000 0.00000 -0.01752 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.75177
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+1 0.00000 0.00000 0.00000 0.42139 0.00000
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68 12F-3 0.00000 -0.71661 0.00000 0.00000 0.00000
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(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (PIG)--V
Eigenvalues -- 2.19576 2.19576 2.19905 2.19905 2.20751
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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
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7 6PY 0.00000 0.45305 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 1.32989 0.00000 0.00000 0.00000 -1.15911
10 7PY 0.00000 1.32989 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -1.32623 0.00000 0.00000 0.00000 1.17852
13 8PY 0.00000 -1.32623 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX -0.44302 0.00000 0.00000 0.00000 0.72283
16 9PY 0.00000 -0.44302 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.07830 0.00000 0.00000 0.00000
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24 11D+1 -0.06111 0.00000 0.00000 0.00000 0.15977
25 11D-1 0.00000 -0.06111 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.22307 0.00000
27 11D-2 0.00000 0.00000 0.22307 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 -0.12080 0.00000 0.00000 0.00000 0.38106
30 12F-1 0.00000 -0.12080 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.77149 0.00000
32 12F-2 0.00000 0.00000 0.77149 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX 0.45305 0.00000 0.00000 0.00000 0.40521
41 6PY 0.00000 0.45305 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 1.32989 0.00000 0.00000 0.00000 1.15911
44 7PY 0.00000 1.32989 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX -1.32623 0.00000 0.00000 0.00000 -1.17852
47 8PY 0.00000 -1.32623 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX -0.44302 0.00000 0.00000 0.00000 -0.72283
50 9PY 0.00000 -0.44302 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 -0.07830 0.00000 0.00000 0.00000 -0.36716
54 10D-1 0.00000 -0.07830 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.30732 0.00000
56 10D-2 0.00000 0.00000 0.30732 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.06111 0.00000 0.00000 0.00000 0.15977
59 11D-1 0.00000 0.06111 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 -0.22307 0.00000
61 11D-2 0.00000 0.00000 -0.22307 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 -0.12080 0.00000 0.00000 0.00000 -0.38106
64 12F-1 0.00000 -0.12080 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.77149 0.00000
66 12F-2 0.00000 0.00000 0.77149 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
(PIG)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 2.20751 2.28117 2.81621 2.81621 2.86583
1 1 S 1S 0.00000 -0.01116 0.00000 0.00000 -0.02471
2 2S 0.00000 0.09085 0.00000 0.00000 0.07853
3 3S 0.00000 -0.07596 0.00000 0.00000 -0.39888
4 4S 0.00000 -0.15853 0.00000 0.00000 -0.28870
5 5S 0.00000 0.15344 0.00000 0.00000 0.27768
6 6PX 0.00000 0.00000 0.00000 0.22500 0.00000
7 6PY -0.40521 0.00000 0.22500 0.00000 0.00000
8 6PZ 0.00000 -0.25350 0.00000 0.00000 -0.31298
9 7PX 0.00000 0.00000 0.00000 1.06048 0.00000
10 7PY -1.15911 0.00000 1.06048 0.00000 0.00000
11 7PZ 0.00000 -0.49408 0.00000 0.00000 -0.48009
12 8PX 0.00000 0.00000 0.00000 -0.76451 0.00000
13 8PY 1.17852 0.00000 -0.76451 0.00000 0.00000
14 8PZ 0.00000 0.69683 0.00000 0.00000 0.96923
15 9PX 0.00000 0.00000 0.00000 0.06693 0.00000
16 9PY 0.72283 0.00000 0.06693 0.00000 0.00000
17 9PZ 0.00000 0.08059 0.00000 0.00000 -0.08882
18 10D 0 0.00000 0.07392 0.00000 0.00000 0.64037
19 10D+1 0.00000 0.00000 0.00000 -0.95087 0.00000
20 10D-1 -0.36716 0.00000 -0.95087 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 -0.31515 0.00000 0.00000 -0.58903
24 11D+1 0.00000 0.00000 0.00000 0.17150 0.00000
25 11D-1 0.15977 0.00000 0.17150 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 12F 0 0.00000 0.68032 0.00000 0.00000 -0.50759
29 12F+1 0.00000 0.00000 0.00000 0.96067 0.00000
30 12F-1 0.38106 0.00000 0.96067 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 S 1S 0.00000 0.01116 0.00000 0.00000 -0.02471
36 2S 0.00000 -0.09085 0.00000 0.00000 0.07853
37 3S 0.00000 0.07596 0.00000 0.00000 -0.39888
38 4S 0.00000 0.15853 0.00000 0.00000 -0.28870
39 5S 0.00000 -0.15344 0.00000 0.00000 0.27768
40 6PX 0.00000 0.00000 0.00000 -0.22500 0.00000
41 6PY 0.40521 0.00000 -0.22500 0.00000 0.00000
42 6PZ 0.00000 -0.25350 0.00000 0.00000 0.31298
43 7PX 0.00000 0.00000 0.00000 -1.06048 0.00000
44 7PY 1.15911 0.00000 -1.06048 0.00000 0.00000
45 7PZ 0.00000 -0.49408 0.00000 0.00000 0.48009
46 8PX 0.00000 0.00000 0.00000 0.76451 0.00000
47 8PY -1.17852 0.00000 0.76451 0.00000 0.00000
48 8PZ 0.00000 0.69683 0.00000 0.00000 -0.96923
49 9PX 0.00000 0.00000 0.00000 -0.06693 0.00000
50 9PY -0.72283 0.00000 -0.06693 0.00000 0.00000
51 9PZ 0.00000 0.08059 0.00000 0.00000 0.08882
52 10D 0 0.00000 -0.07392 0.00000 0.00000 0.64037
53 10D+1 0.00000 0.00000 0.00000 -0.95087 0.00000
54 10D-1 -0.36716 0.00000 -0.95087 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.31515 0.00000 0.00000 -0.58903
58 11D+1 0.00000 0.00000 0.00000 0.17150 0.00000
59 11D-1 0.15977 0.00000 0.17150 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.68032 0.00000 0.00000 0.50759
63 12F+1 0.00000 0.00000 0.00000 -0.96067 0.00000
64 12F-1 -0.38106 0.00000 -0.96067 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
(SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 3.16028 3.69811 4.95324
1 1 S 1S 0.00027 0.00968 0.03285
2 2S -0.82651 1.85203 1.97092
3 3S -1.26465 2.71963 3.19262
4 4S 0.58281 -2.58559 -3.07276
5 5S 6.19547 -1.07176 0.61909
6 6PX 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000
8 6PZ -0.45458 0.02081 -0.25751
9 7PX 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000
11 7PZ -3.99277 -0.07507 -2.84357
12 8PX 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 1.67537 -0.09803 1.06133
15 9PX 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000
17 9PZ -2.16164 0.20775 -0.24089
18 10D 0 2.23554 -0.35354 1.34139
19 10D+1 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000
23 11D 0 0.04225 0.17174 0.21495
24 11D+1 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000
28 12F 0 -0.82657 0.15223 -0.70470
29 12F+1 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000
35 2 S 1S -0.00027 0.00968 -0.03285
36 2S 0.82651 1.85203 -1.97092
37 3S 1.26465 2.71963 -3.19262
38 4S -0.58281 -2.58559 3.07276
39 5S -6.19547 -1.07176 -0.61909
40 6PX 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000
42 6PZ -0.45458 -0.02081 -0.25751
43 7PX 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000
45 7PZ -3.99277 0.07507 -2.84357
46 8PX 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000
48 8PZ 1.67537 0.09803 1.06133
49 9PX 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000
51 9PZ -2.16164 -0.20775 -0.24089
52 10D 0 -2.23554 -0.35354 -1.34139
53 10D+1 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000
57 11D 0 -0.04225 0.17174 -0.21495
58 11D+1 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000
62 12F 0 -0.82657 -0.15223 -0.70470
63 12F+1 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08138
2 2S -0.29359 1.06292
3 3S 0.05001 -0.18771 0.36123
4 4S -0.01360 0.04457 0.04683 0.01125
5 5S 0.02997 -0.11531 0.23269 0.03297 0.17285
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 -0.00292 0.01374 -0.01990 -0.00746 -0.03743
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 0.00622 -0.02833 0.04923 0.01249 0.09183
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 0.00317 -0.01334 0.02082 0.00496 0.03828
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 0.00378 -0.01602 0.02756 0.00583 0.04105
18 10D 0 0.00004 0.00050 -0.00081 -0.00084 -0.00739
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00009 0.00012 0.00124 -0.00053 -0.00619
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28 12F 0 -0.00030 0.00092 -0.00207 -0.00004 0.00085
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 S 1S -0.00012 0.00039 -0.00182 -0.00053 -0.00371
36 2S 0.00039 -0.00132 0.00708 0.00209 0.01254
37 3S -0.00182 0.00708 -0.01850 -0.00593 -0.03285
38 4S -0.00053 0.00209 -0.00593 -0.00110 -0.00451
39 5S -0.00371 0.01254 -0.03285 -0.00451 -0.01297
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42 6PZ -0.00288 0.00912 -0.02308 -0.00120 0.01485
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45 7PZ 0.00465 -0.01379 0.04050 0.00029 -0.02913
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48 8PZ 0.00219 -0.00648 0.01753 0.00018 -0.01097
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ -0.00016 0.00221 0.00001 -0.00197 -0.02178
52 10D 0 0.00105 -0.00372 0.00941 0.00066 -0.00026
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00132 -0.00456 0.01057 0.00077 0.00034
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00045 -0.00163 0.00377 0.00029 0.00033
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.00363
7 6PY 0.00000 1.00363
8 6PZ 0.00000 0.00000 0.97979
9 7PX -0.14259 0.00000 0.00000 0.31380
10 7PY 0.00000 -0.14259 0.00000 0.00000 0.31380
11 7PZ 0.00000 0.00000 -0.08633 0.00000 0.00000
12 8PX 0.00478 0.00000 0.00000 0.12499 0.00000
13 8PY 0.00000 0.00478 0.00000 0.00000 0.12499
14 8PZ 0.00000 0.00000 0.02902 0.00000 0.00000
15 9PX -0.09456 0.00000 0.00000 0.22072 0.00000
16 9PY 0.00000 -0.09456 0.00000 0.00000 0.22072
17 9PZ 0.00000 0.00000 -0.03127 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01072 0.00000 0.00000
19 10D+1 0.00261 0.00000 0.00000 -0.00436 0.00000
20 10D-1 0.00000 0.00261 0.00000 0.00000 -0.00436
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23 11D 0 0.00000 0.00000 0.00778 0.00000 0.00000
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45 7PZ 0.00000 0.00000 0.06574 0.00000 0.00000
46 8PX 0.00732 0.00000 0.00000 -0.01931 0.00000
47 8PY 0.00000 0.00732 0.00000 0.00000 -0.01931
48 8PZ 0.00000 0.00000 0.02810 0.00000 0.00000
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52 10D 0 0.00000 0.00000 0.00589 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00228 0.00000 0.00000
63 12F+1 -0.00323 0.00000 0.00000 0.00776 0.00000
64 12F-1 0.00000 -0.00323 0.00000 0.00000 0.00776
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.16578
12 8PX 0.00000 0.05383
13 8PY 0.00000 0.00000 0.05383
14 8PZ 0.06732 0.00000 0.00000 0.03174
15 9PX 0.00000 0.08848 0.00000 0.00000 0.15925
16 9PY 0.00000 0.00000 0.08848 0.00000 0.00000
17 9PZ 0.06617 0.00000 0.00000 0.02704 0.00000
18 10D 0 -0.01806 0.00000 0.00000 -0.00725 0.00000
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28 12F 0 0.00537 0.00000 0.00000 0.00218 0.00000
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36 2S 0.01379 0.00000 0.00000 0.00648 0.00000
37 3S -0.04050 0.00000 0.00000 -0.01753 0.00000
38 4S -0.00029 0.00000 0.00000 -0.00018 0.00000
39 5S 0.02913 0.00000 0.00000 0.01097 0.00000
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41 6PY 0.00000 0.00000 0.00732 0.00000 0.00000
42 6PZ 0.06574 0.00000 0.00000 0.02810 0.00000
43 7PX 0.00000 -0.01931 0.00000 0.00000 -0.06572
44 7PY 0.00000 0.00000 -0.01931 0.00000 0.00000
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57 11D 0 -0.01579 0.00000 0.00000 -0.00644 0.00000
58 11D+1 0.00000 0.00753 0.00000 0.00000 0.01288
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61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 9PZ 0.02736
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56 10D-2 0.00000
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Beta Density Matrix:
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1 1 S 1S 1.08138
2 2S -0.29359 1.06292
3 3S 0.05001 -0.18771 0.36123
4 4S -0.01360 0.04457 0.04683 0.01125
5 5S 0.02997 -0.11531 0.23269 0.03297 0.17285
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00378 -0.01602 0.02756 0.00583 0.04105
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36 2S 0.00039 -0.00132 0.00708 0.00209 0.01254
37 3S -0.00182 0.00708 -0.01850 -0.00593 -0.03285
38 4S -0.00053 0.00209 -0.00593 -0.00110 -0.00451
39 5S -0.00371 0.01254 -0.03285 -0.00451 -0.01297
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51 52 53 54 55
51 9PZ 0.02736
52 10D 0 0.00687 0.00210
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56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00219
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66 67 68
66 12F-2 0.00000
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Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16277
2 2S -0.15745 2.12584
3 3S -0.00391 -0.05475 0.72246
4 4S -0.00365 0.06438 0.06603 0.02251
5 5S 0.00220 -0.05940 0.39861 0.03904 0.34571
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11 7PZ 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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39 5S -0.00005 0.00125 -0.01682 -0.00122 -0.01094
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6 7 8 9 10
6 6PX 1.97416
7 6PY 0.00000 1.97416
8 6PZ 0.00000 0.00000 1.95957
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10 7PY 0.00000 -0.03147 0.00000 0.00000 0.44884
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13 8PY 0.00000 0.01860 0.00000 0.00000 0.13020
14 8PZ 0.00000 0.00000 0.02653 0.00000 0.00000
15 9PX -0.00720 0.00000 0.00000 0.21139 0.00000
16 9PY 0.00000 -0.00720 0.00000 0.00000 0.21139
17 9PZ 0.00000 0.00000 -0.00353 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.33156
12 8PX 0.00000 0.07840
13 8PY 0.00000 0.00000 0.07840
14 8PZ 0.09868 0.00000 0.00000 0.06348
15 9PX 0.00000 0.03768 0.00000 0.00000 0.20375
16 9PY 0.00000 0.00000 0.03768 0.00000 0.00000
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36 2S -0.00107 0.00000 0.00000 -0.00001 0.00000
37 3S 0.02098 0.00000 0.00000 0.00260 0.00000
38 4S 0.00007 0.00000 0.00000 0.00001 0.00000
39 5S -0.01774 0.00000 0.00000 -0.00243 0.00000
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47 8PY 0.00000 0.00000 0.00004 0.00000 0.00000
48 8PZ 0.02102 0.00000 0.00000 0.00170 0.00000
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50 9PY 0.00000 0.00000 0.00025 0.00000 0.00000
51 9PZ 0.03304 0.00000 0.00000 0.00668 0.00000
52 10D 0 0.00983 0.00000 0.00000 0.00327 0.00000
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64 12F-1 0.00000 0.00000 0.00039 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.20375
17 9PZ 0.00000 0.05472
18 10D 0 0.00000 0.00000 0.00421
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21 10D+2 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00011 0.00000 0.00000
37 3S 0.00000 0.00000 0.00105 0.00000 0.00000
38 4S 0.00000 0.00000 0.00007 0.00000 0.00000
39 5S 0.00000 0.00000 0.00003 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00005 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00005
42 6PZ 0.00000 0.00000 -0.00015 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00202 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00202
45 7PZ 0.00000 0.00000 0.00148 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00039 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00039
48 8PZ 0.00000 0.00000 0.00074 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00057 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00057
51 9PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00007 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00022 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00022
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00025 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00010
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00007 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00009 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00009
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16277
36 2S 0.00000 0.00000 0.00000 0.00000 -0.15745
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00391
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00365
39 5S 0.00000 0.00000 0.00000 0.00000 0.00220
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 2.12584
37 3S -0.05475 0.72246
38 4S 0.06438 0.06603 0.02251
39 5S -0.05940 0.39861 0.03904 0.34571
40 6PX 0.00000 0.00000 0.00000 0.00000 1.97416
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.03147
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.01860
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00720
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6PY 1.97416
42 6PZ 0.00000 1.95957
43 7PX 0.00000 0.00000 0.44884
44 7PY -0.03147 0.00000 0.00000 0.44884
45 7PZ 0.00000 -0.02610 0.00000 0.00000 0.33156
46 8PX 0.00000 0.00000 0.13020 0.00000 0.00000
47 8PY 0.01860 0.00000 0.00000 0.13020 0.00000
48 8PZ 0.00000 0.02653 0.00000 0.00000 0.09868
49 9PX 0.00000 0.00000 0.21139 0.00000 0.00000
50 9PY -0.00720 0.00000 0.00000 0.21139 0.00000
51 9PZ 0.00000 -0.00353 0.00000 0.00000 0.09381
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.07840
47 8PY 0.00000 0.07840
48 8PZ 0.00000 0.00000 0.06348
49 9PX 0.03768 0.00000 0.00000 0.20375
50 9PY 0.00000 0.03768 0.00000 0.00000 0.20375
51 9PZ 0.00000 0.00000 0.01712 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9PZ 0.05472
52 10D 0 0.00000 0.00421
53 10D+1 0.00000 0.00000 0.00412
54 10D-1 0.00000 0.00000 0.00000 0.00412
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00255 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00167 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00167 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00439
58 11D+1 0.00000 0.00000 0.00192
59 11D-1 0.00000 0.00000 0.00000 0.00192
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 11D-2 0.00000
62 12F 0 0.00000 0.00046
63 12F+1 0.00000 0.00000 0.00042
64 12F-1 0.00000 0.00000 0.00000 0.00042
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
66 12F-2 0.00000
67 12F+3 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 1.99997 0.99999 0.99999 0.00000
2 2S 1.91854 0.95927 0.95927 0.00000
3 3S 1.13932 0.56966 0.56966 0.00000
4 4S 0.18584 0.09292 0.09292 0.00000
5 5S 0.65280 0.32640 0.32640 0.00000
6 6PX 1.95338 0.97912 0.97426 0.00485
7 6PY 1.95338 0.97912 0.97426 0.00485
8 6PZ 1.95084 0.97542 0.97542 0.00000
9 7PX 0.79042 0.52871 0.26171 0.26699
10 7PY 0.79042 0.52871 0.26171 0.26699
11 7PZ 0.68086 0.34043 0.34043 0.00000
12 8PX 0.26902 0.17419 0.09483 0.07936
13 8PY 0.26902 0.17419 0.09483 0.07936
14 8PZ 0.24024 0.12012 0.12012 0.00000
15 9PX 0.44605 0.29271 0.15334 0.13936
16 9PY 0.44605 0.29271 0.15334 0.13936
17 9PZ 0.18501 0.09251 0.09251 0.00000
18 10D 0 0.02625 0.01313 0.01313 0.00000
19 10D+1 0.02978 0.01839 0.01139 0.00700
20 10D-1 0.02978 0.01839 0.01139 0.00700
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 0.01640 0.00820 0.00820 0.00000
24 11D+1 0.00757 0.00470 0.00287 0.00182
25 11D-1 0.00757 0.00470 0.00287 0.00182
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00391 0.00196 0.00196 0.00000
29 12F+1 0.00378 0.00220 0.00158 0.00062
30 12F-1 0.00378 0.00220 0.00158 0.00062
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 S 1S 1.99997 0.99999 0.99999 0.00000
36 2S 1.91854 0.95927 0.95927 0.00000
37 3S 1.13932 0.56966 0.56966 0.00000
38 4S 0.18584 0.09292 0.09292 0.00000
39 5S 0.65280 0.32640 0.32640 0.00000
40 6PX 1.95338 0.97912 0.97426 0.00485
41 6PY 1.95338 0.97912 0.97426 0.00485
42 6PZ 1.95084 0.97542 0.97542 0.00000
43 7PX 0.79042 0.52871 0.26171 0.26699
44 7PY 0.79042 0.52871 0.26171 0.26699
45 7PZ 0.68086 0.34043 0.34043 0.00000
46 8PX 0.26902 0.17419 0.09483 0.07936
47 8PY 0.26902 0.17419 0.09483 0.07936
48 8PZ 0.24024 0.12012 0.12012 0.00000
49 9PX 0.44605 0.29271 0.15334 0.13936
50 9PY 0.44605 0.29271 0.15334 0.13936
51 9PZ 0.18501 0.09251 0.09251 0.00000
52 10D 0 0.02625 0.01313 0.01313 0.00000
53 10D+1 0.02978 0.01839 0.01139 0.00700
54 10D-1 0.02978 0.01839 0.01139 0.00700
55 10D+2 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.01640 0.00820 0.00820 0.00000
58 11D+1 0.00757 0.00470 0.00287 0.00182
59 11D-1 0.00757 0.00470 0.00287 0.00182
60 11D+2 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00391 0.00196 0.00196 0.00000
63 12F+1 0.00378 0.00220 0.00158 0.00062
64 12F-1 0.00378 0.00220 0.00158 0.00062
65 12F+2 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 S 15.664632 0.335368
2 S 0.335368 15.664632
Atomic-Atomic Spin Densities.
1 2
1 S 1.289568 -0.289568
2 S -0.289568 1.289568
Mulliken charges and spin densities:
1 2
1 S 0.000000 1.000000
2 S 0.000000 1.000000
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 1.000000
2 S 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 161.2824
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= -26.1770 YY= -26.1770 ZZ= -24.0793
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6992 YY= -0.6992 ZZ= 1.3985
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= -34.5907 YYYY= -34.5907 ZZZZ= -160.5548 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.5302 XXZZ= -34.9673 YYZZ= -34.9673
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.084642117266D+01 E-N=-2.034969732589D+03 KE= 7.949579243516D+02
Symmetry AG KE= 3.236256932726D+02
Symmetry B1G KE= 2.334375507536D-34
Symmetry B2G KE= 3.718555762961D+01
Symmetry B3G KE= 3.718555762961D+01
Symmetry AU KE= 9.063572755881D-34
Symmetry B1U KE= 3.201816360489D+02
Symmetry B2U KE= 3.838973988546D+01
Symmetry B3U KE= 3.838973988546D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -92.021407 121.180552
2 (SGU)--O -92.021405 121.180414
3 (SGG)--O -9.020335 18.714068
4 (SGU)--O -9.020019 18.721571
5 (SGG)--O -6.705553 17.574055
6 (SGU)--O -6.705553 17.591590
7 (PIU)--O -6.705492 17.598677
8 (PIU)--O -6.705492 17.598677
9 (PIG)--O -6.697835 17.599135
10 (PIG)--O -6.696950 17.599135
11 (SGG)--O -1.107125 2.267508
12 (SGU)--O -0.860634 2.597243
13 (SGG)--O -0.535664 2.076663
14 (PIU)--O -0.528346 1.596193
15 (PIU)--O -0.528346 1.596193
16 (PIG)--O -0.368403 1.987288
17 (PIG)--O -0.368403 1.987288
18 (SGU)--V 0.121913 1.521434
19 (SGG)--V 0.318168 0.814148
20 (PIU)--V 0.363896 0.912496
21 (PIU)--V 0.363896 0.912496
22 (SGU)--V 0.376393 1.734925
23 (SGG)--V 0.427623 1.647994
24 (DLTG)--V 0.427623 0.971506
25 (DLTG)--V 0.428485 0.971506
26 (PIG)--V 0.444134 1.222989
27 (PIG)--V 0.444134 1.222989
28 (PIU)--V 0.448152 1.410148
29 (PIU)--V 0.448152 1.410148
30 (DLTU)--V 0.573823 1.170278
31 (DLTU)--V 0.573823 1.170278
32 (SGU)--V 0.724939 2.527006
33 (SGG)--V 0.814904 1.915384
34 (PIG)--V 0.837738 1.480873
35 (PIG)--V 0.837738 1.480873
36 (SGU)--V 1.135660 2.572964
37 (SGG)--V 1.608929 2.601045
38 (PIU)--V 1.637495 2.626308
39 (PIU)--V 1.637495 2.626308
40 (DLTG)--V 1.703795 2.433069
41 (DLTG)--V 1.703795 2.433069
42 (DLTG)--V 1.766590 3.188931
43 (DLTG)--V 1.766590 3.188931
44 (DLTU)--V 1.811385 3.267058
45 (DLTU)--V 1.811385 3.267058
46 (PHIU)--V 1.840403 2.454504
47 (PHIU)--V 1.840403 2.454504
48 (PIG)--V 1.902694 3.394861
49 (PIG)--V 1.902694 3.394861
50 (SGU)--V 1.905609 3.413161
51 (PHIG)--V 1.937198 2.561310
52 (PHIG)--V 1.937198 2.561310
53 (PIU)--V 2.011663 3.338280
54 (PIU)--V 2.011663 3.338280
55 (SGG)--V 2.143829 5.764367
56 (PIU)--V 2.195761 7.547074
57 (PIU)--V 2.195761 7.547074
58 (DLTU)--V 2.199051 2.889674
59 (DLTU)--V 2.199051 2.889674
60 (PIG)--V 2.207510 6.653785
61 (PIG)--V 2.207510 6.653785
62 (SGU)--V 2.281166 4.810101
63 (PIG)--V 2.816205 4.511280
64 (PIG)--V 2.816205 4.511280
65 (SGG)--V 2.865826 6.603574
66 (SGU)--V 3.160279 8.292516
67 (SGG)--V 3.698113 11.495100
68 (SGU)--V 4.953235 12.422647
Total kinetic energy from orbitals= 7.989324997515D+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
2 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.026431 1.026431 -2.052862
2 Atom 1.026431 1.026431 -2.052862
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -2.0529 -84.165 -30.032 -28.075 0.0000 0.0000 1.0000
1 S(33) Bbb 1.0264 42.083 15.016 14.037 1.0000 0.0050 0.0000
Bcc 1.0264 42.083 15.016 14.037 -0.0050 1.0000 0.0000
Baa -2.0529 -84.165 -30.032 -28.075 0.0000 0.0000 1.0000
2 S(33) Bbb 1.0264 42.083 15.016 14.037 1.0000 0.0000 0.0000
Bcc 1.0264 42.083 15.016 14.037 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\S2(3)\LOOS\27-Mar-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Vers
ion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0810067\MP2=-795.4189656\MP3=
-795.4375243\PUHF=-795.0810067\PMP2-0=-795.4189656\MP4SDQ=-795.436153\
CCSD=-795.4349401\CCSD(T)=-795.4552024\RMSD=3.660e-09\PG=D*H [C*(S1.S1
)]\\@
THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES
BUT IN HAVING NEW EYES.
-- MARCEL PROUST
Job cpu time: 0 days 0 hours 1 minutes 50.6 seconds.
File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 05:19:44 2019.
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