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srDFT_G2/G09/Large_core/Molecules/avdz/S2.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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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/42958/Gau-112591.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 112592.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 19:25:50 2019, MaxMem= 13421772800 cpu: 1.8
(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 Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 1.1
(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 Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 20 primitive shells out of 106 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862
0.1570000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862
0.5070000000D-01 0.1000000000D+01
Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.806724995862
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.806724995862
0.1407000000D+00 0.1000000000D+01
Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862
0.3990000000D-01 0.1000000000D+01
Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862
0.4790000000D+00 0.1000000000D+01
Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862
0.1520000000D+00 0.1000000000D+01
Atom S2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.806724995862
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.806724995862
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.806724995862
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.806724995862
0.1570000000D+00 0.1000000000D+01
Atom S2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.806724995862
0.5070000000D-01 0.1000000000D+01
Atom S2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.806724995862
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.806724995862
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.806724995862
0.1407000000D+00 0.1000000000D+01
Atom S2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.806724995862
0.3990000000D-01 0.1000000000D+01
Atom S2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.806724995862
0.4790000000D+00 0.1000000000D+01
Atom S2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.806724995862
0.1520000000D+00 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 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 15 symmetry adapted cartesian basis functions of B1U symmetry.
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
There are 13 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 6 symmetry adapted basis functions of B2G symmetry.
There are 6 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 13 symmetry adapted basis functions of B1U symmetry.
There are 6 symmetry adapted basis functions of B2U symmetry.
There are 6 symmetry adapted basis functions of B3U symmetry.
54 basis functions, 162 primitive gaussians, 58 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 Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 1.2
(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= 54 RedAO= T EigKep= 1.75D-03 NBF= 13 2 6 6 2 13 6 6
NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6
Leave Link 302 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -794.233843265018
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG)
(DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG)
(PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG)
(DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 3.8
(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=2011876.
IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317
LenX= 13421440317 LenY= 13421436512
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -795.036366745497
DIIS: error= 3.31D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -795.036366745497 IErMin= 1 ErrMin= 3.31D-02
ErrMax= 3.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 6.06D-02
IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.232 Goal= None Shift= 0.000
GapD= 0.232 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.98D-03 MaxDP=5.04D-02 OVMax= 3.25D-02
Cycle 2 Pass 1 IDiag 1:
E= -795.044555609684 Delta-E= -0.008188864187 Rises=F Damp=T
DIIS: error= 1.70D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -795.044555609684 IErMin= 2 ErrMin= 1.70D-02
ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 6.06D-02
IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01
Coeff-Com: -0.102D+01 0.202D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.847D+00 0.185D+01
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=2.35D-03 MaxDP=2.69D-02 DE=-8.19D-03 OVMax= 3.62D-02
Cycle 3 Pass 1 IDiag 1:
E= -795.053034707563 Delta-E= -0.008479097879 Rises=F Damp=F
DIIS: error= 3.54D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -795.053034707563 IErMin= 3 ErrMin= 3.54D-03
ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.57D-02
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02
Coeff-Com: -0.476D+00 0.926D+00 0.550D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.459D+00 0.893D+00 0.566D+00
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-8.48D-03 OVMax= 2.13D-02
Cycle 4 Pass 1 IDiag 1:
E= -795.053658725440 Delta-E= -0.000624017877 Rises=F Damp=F
DIIS: error= 9.15D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -795.053658725440 IErMin= 4 ErrMin= 9.15D-04
ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.67D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03
Coeff-Com: 0.116D-01-0.232D-01-0.351D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.115D-01-0.230D-01-0.348D+00 0.136D+01
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=5.51D-04 MaxDP=6.55D-03 DE=-6.24D-04 OVMax= 8.51D-03
Cycle 5 Pass 1 IDiag 1:
E= -795.053719233924 Delta-E= -0.000060508484 Rises=F Damp=F
DIIS: error= 1.51D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -795.053719233924 IErMin= 5 ErrMin= 1.51D-04
ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 2.34D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
Coeff-Com: 0.378D-01-0.748D-01-0.996D-01 0.259D+00 0.878D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.378D-01-0.747D-01-0.994D-01 0.259D+00 0.878D+00
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=3.20D-05 MaxDP=2.63D-04 DE=-6.05D-05 OVMax= 5.93D-04
Cycle 6 Pass 1 IDiag 1:
E= -795.053719718177 Delta-E= -0.000000484252 Rises=F Damp=F
DIIS: error= 8.67D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -795.053719718177 IErMin= 6 ErrMin= 8.67D-05
ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 7.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00
Coeff: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=3.89D-05 MaxDP=4.72D-04 DE=-4.84D-07 OVMax= 6.25D-04
Cycle 7 Pass 1 IDiag 1:
E= -795.053720160815 Delta-E= -0.000000442639 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -795.053720160815 IErMin= 7 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 1.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00
Coeff-Com: 0.113D+01
Coeff: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00
Coeff: 0.113D+01
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=7.97D-06 MaxDP=9.88D-05 DE=-4.43D-07 OVMax= 1.30D-04
Cycle 8 Pass 1 IDiag 1:
E= -795.053720178787 Delta-E= -0.000000017972 Rises=F Damp=F
DIIS: error= 2.78D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -795.053720178787 IErMin= 8 ErrMin= 2.78D-06
ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 6.88D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01
Coeff-Com: -0.724D-01 0.110D+01
Coeff: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01
Coeff: -0.724D-01 0.110D+01
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=1.59D-06 MaxDP=1.95D-05 DE=-1.80D-08 OVMax= 2.60D-05
Cycle 9 Pass 1 IDiag 1:
E= -795.053720179293 Delta-E= -0.000000000505 Rises=F Damp=F
DIIS: error= 1.08D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -795.053720179293 IErMin= 9 ErrMin= 1.08D-07
ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 1.92D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02
Coeff-Com: -0.137D-01-0.492D-01 0.106D+01
Coeff: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02
Coeff: -0.137D-01-0.492D-01 0.106D+01
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=3.39D-08 MaxDP=3.85D-07 DE=-5.05D-10 OVMax= 3.73D-07
Cycle 10 Pass 1 IDiag 1:
E= -795.053720179293 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.36D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -795.053720179293 IErMin=10 ErrMin= 2.36D-08
ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 3.21D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03
Coeff-Com: 0.507D-02-0.195D-02-0.311D+00 0.131D+01
Coeff: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03
Coeff: 0.507D-02-0.195D-02-0.311D+00 0.131D+01
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=4.74D-09 MaxDP=4.39D-08 DE=-3.41D-13 OVMax= 8.71D-08
SCF Done: E(ROHF) = -795.053720179 A.U. after 10 cycles
NFock= 10 Conv=0.47D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.949768368717D+02 PE=-2.034770204384D+03 EE= 3.738932261602D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 11.8
(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= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.54D-04
Largest core mixing into a valence orbital is 1.99D-04
Largest valence mixing into a core orbital is 3.88D-04
Largest core mixing into a valence orbital is 2.36D-04
Range of M.O.s used for correlation: 11 54
NBasis= 54 NAE= 17 NBE= 15 NFC= 10 NFV= 0
NROrb= 44 NOA= 7 NOB= 5 NVA= 37 NVB= 39
**** Warning!!: The largest alpha MO coefficient is 0.10422597D+02
**** Warning!!: The largest beta MO coefficient is 0.10356853D+02
Singles contribution to E2= -0.7305594640D-02
Leave Link 801 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421529910
LASXX= 33515 LTotXX= 33515 LenRXX= 70823
LTotAB= 37308 MaxLAS= 293524 LenRXY= 0
NonZer= 104338 LenScr= 720896 LnRSAI= 293524
LnScr1= 786432 LExtra= 0 Total= 1871675
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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= 13421529910
LASXX= 25106 LTotXX= 25106 LenRXX= 44777
LTotAB= 19671 MaxLAS= 209660 LenRXY= 0
NonZer= 69883 LenScr= 720896 LnRSAI= 209660
LnScr1= 720896 LExtra= 0 Total= 1696229
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.1837503421D-01 E2= -0.3854647478D-01
alpha-beta T2 = 0.9533614147D-01 E2= -0.1899279708D+00
beta-beta T2 = 0.2689344958D-01 E2= -0.3868563658D-01
ANorm= 0.1071403711D+01
E2 = -0.2744656768D+00 EUMP2 = -0.79532818585611D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.79505372018D+03 E(PMP2)= -0.79532818586D+03
Leave Link 804 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 5.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=1930757.
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= 1485 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)= 0.23401098D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1617358D-01 conv= 1.00D-05.
RLE energy= -0.2651708872
E3= -0.13968106D-01 EROMP3= -0.79534215396D+03
E4(SDQ)= -0.38013967D-04 ROMP4(SDQ)= -0.79534219198D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26482984 E(Corr)= -795.31855002
NORM(A)= 0.10657696D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 4.5483212D-01 conv= 1.00D-05.
RLE energy= -0.2704989314
DE(Corr)= -0.27868304 E(CORR)= -795.33240322 Delta=-1.39D-02
NORM(A)= 0.10675459D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.9922686D-01 conv= 1.00D-05.
RLE energy= -0.2800605167
DE(Corr)= -0.28172625 E(CORR)= -795.33544643 Delta=-3.04D-03
NORM(A)= 0.10727192D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.6180643D-01 conv= 1.00D-05.
RLE energy= -0.2867461136
DE(Corr)= -0.28433877 E(CORR)= -795.33805895 Delta=-2.61D-03
NORM(A)= 0.10770995D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.6427199D-02 conv= 1.00D-05.
RLE energy= -0.2874352689
DE(Corr)= -0.28723954 E(CORR)= -795.34095971 Delta=-2.90D-03
NORM(A)= 0.10776669D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.1148030D-03 conv= 1.00D-05.
RLE energy= -0.2875355206
DE(Corr)= -0.28748769 E(CORR)= -795.34120787 Delta=-2.48D-04
NORM(A)= 0.10777607D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 6.9172246D-04 conv= 1.00D-05.
RLE energy= -0.2875298321
DE(Corr)= -0.28753120 E(CORR)= -795.34125138 Delta=-4.35D-05
NORM(A)= 0.10777610D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.1181928D-04 conv= 1.00D-05.
RLE energy= -0.2875317742
DE(Corr)= -0.28753203 E(CORR)= -795.34125221 Delta=-8.31D-07
NORM(A)= 0.10777619D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 5.6424584D-05 conv= 1.00D-05.
RLE energy= -0.2875311164
DE(Corr)= -0.28753114 E(CORR)= -795.34125132 Delta= 8.87D-07
NORM(A)= 0.10777616D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.7332399D-05 conv= 1.00D-05.
RLE energy= -0.2875313539
DE(Corr)= -0.28753139 E(CORR)= -795.34125157 Delta=-2.47D-07
NORM(A)= 0.10777617D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 4.9552198D-06 conv= 1.00D-05.
RLE energy= -0.2875313272
DE(Corr)= -0.28753131 E(CORR)= -795.34125149 Delta= 7.84D-08
NORM(A)= 0.10777617D+01
CI/CC converged in 11 iterations to DelEn= 7.84D-08 Conv= 1.00D-07 ErrA1= 4.96D-06 Conv= 1.00D-05
Largest amplitude= 8.11D-02
Time for triples= 4068.28 seconds.
T4(CCSD)= -0.12818266D-01
T5(CCSD)= -0.11252983D-03
CCSD(T)= -0.79535418229D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:29:01 2019, MaxMem= 13421772800 cpu: 4370.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
(PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG)
(PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU)
(DLTU) (PIG) (PIG) (SGU) (SGU)
The electronic state is 3-SGG.
Alpha occ. eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108
Alpha occ. eigenvalues -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386
Alpha occ. eigenvalues -- -1.11517 -0.86469 -0.53984 -0.53166 -0.53166
Alpha occ. eigenvalues -- -0.37126 -0.37126
Alpha virt. eigenvalues -- 0.05726 0.10388 0.11203 0.11203 0.12830
Alpha virt. eigenvalues -- 0.14068 0.14068 0.16574 0.25408 0.29277
Alpha virt. eigenvalues -- 0.29277 0.33795 0.33795 0.42980 0.43161
Alpha virt. eigenvalues -- 0.43161 0.58239 0.58239 0.60458 0.77875
Alpha virt. eigenvalues -- 0.77875 0.85372 0.85948 0.88349 0.88349
Alpha virt. eigenvalues -- 0.98673 1.00422 1.00422 1.06356 1.06356
Alpha virt. eigenvalues -- 1.11801 1.12716 1.12716 1.26546 1.26546
Alpha virt. eigenvalues -- 1.42822 1.71859
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108
1 1 S 1S 0.70800 0.70801 -0.19444 -0.19428 -0.00119
2 2S -0.00315 -0.00304 0.73256 0.73424 0.00435
3 3S 0.00060 0.00091 0.02539 0.03026 -0.00107
4 4S -0.00043 -0.00186 -0.01021 -0.03437 -0.00021
5 5S 0.00011 -0.00039 0.00231 -0.00488 0.00016
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 -0.00004 -0.00004 -0.00369 -0.00356 0.70423
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.00002 -0.00108 -0.00132 0.00836
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00115 0.00044 0.01929 -0.00076
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 0.00008 -0.00025 0.00088 0.00002
18 10D 0 -0.00001 -0.00001 -0.00002 0.00037 -0.00063
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 -0.00002 -0.00040 -0.00062 -0.00668 0.00056
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 2 S 1S 0.70800 -0.70801 -0.19444 0.19428 -0.00119
29 2S -0.00315 0.00304 0.73256 -0.73424 0.00435
30 3S 0.00060 -0.00091 0.02539 -0.03026 -0.00107
31 4S -0.00043 0.00186 -0.01021 0.03437 -0.00021
32 5S 0.00011 0.00039 0.00231 0.00488 0.00016
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00004 -0.00004 0.00369 -0.00356 -0.70423
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 -0.00002 0.00108 -0.00132 -0.00836
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00115 -0.00044 0.01929 0.00076
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00001 0.00008 0.00025 0.00088 -0.00002
45 10D 0 -0.00001 0.00001 -0.00002 -0.00037 -0.00063
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00002 0.00040 -0.00062 0.00668 0.00056
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 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 -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386
1 1 S 1S -0.00108 0.00000 0.00000 0.00000 0.00000
2 2S 0.00391 0.00000 0.00000 0.00000 0.00000
3 3S -0.00093 0.00000 0.00000 0.00000 0.00000
4 4S 0.00141 0.00000 0.00000 0.00000 0.00000
5 5S 0.00171 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.70467 0.00000 0.70468
7 6PY 0.00000 0.70467 0.00000 0.70468 0.00000
8 6PZ 0.70460 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00731 0.00000 0.00734
10 7PY 0.00000 0.00731 0.00000 0.00734 0.00000
11 7PZ 0.00798 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.00030 0.00000 -0.00049
13 8PY 0.00000 -0.00030 0.00000 -0.00049 0.00000
14 8PZ -0.00180 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00008 0.00000 0.00007
16 9PY 0.00000 0.00008 0.00000 0.00007 0.00000
17 9PZ -0.00038 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00048 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.00027 0.00000 -0.00025
20 10D-1 0.00000 -0.00027 0.00000 -0.00025 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 0.00054 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00014 0.00000 0.00030
25 11D-1 0.00000 0.00014 0.00000 0.00030 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 2 S 1S 0.00108 0.00000 0.00000 0.00000 0.00000
29 2S -0.00391 0.00000 0.00000 0.00000 0.00000
30 3S 0.00093 0.00000 0.00000 0.00000 0.00000
31 4S -0.00141 0.00000 0.00000 0.00000 0.00000
32 5S -0.00171 0.00000 0.00000 0.00000 0.00000
33 6PX 0.00000 0.00000 0.70467 0.00000 -0.70468
34 6PY 0.00000 0.70467 0.00000 -0.70468 0.00000
35 6PZ 0.70460 0.00000 0.00000 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00731 0.00000 -0.00734
37 7PY 0.00000 0.00731 0.00000 -0.00734 0.00000
38 7PZ 0.00798 0.00000 0.00000 0.00000 0.00000
39 8PX 0.00000 0.00000 -0.00030 0.00000 0.00049
40 8PY 0.00000 -0.00030 0.00000 0.00049 0.00000
41 8PZ -0.00180 0.00000 0.00000 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00008 0.00000 -0.00007
43 9PY 0.00000 0.00008 0.00000 -0.00007 0.00000
44 9PZ -0.00038 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.00048 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00027 0.00000 -0.00025
47 10D-1 0.00000 0.00027 0.00000 -0.00025 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00054 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 -0.00014 0.00000 0.00030
52 11D-1 0.00000 -0.00014 0.00000 0.00030 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
Eigenvalues -- -1.11517 -0.86469 -0.53984 -0.53166 -0.53166
1 1 S 1S 0.05278 0.05597 0.01698 0.00000 0.00000
2 2S -0.19441 -0.20860 -0.06500 0.00000 0.00000
3 3S 0.33657 0.36694 0.11401 0.00000 0.00000
4 4S 0.29329 0.44429 0.20739 0.00000 0.00000
5 5S -0.00423 0.02611 0.03667 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.17228 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.17228
8 6PZ 0.06383 -0.05094 -0.18509 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.39610 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.39610
11 7PZ -0.12989 0.11315 0.42571 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.31334 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.31334
14 8PZ -0.04152 0.02820 0.26572 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.01057 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.01057
17 9PZ 0.00979 -0.00137 -0.00687 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.05221
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 -0.00216 0.00846 -0.01182 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.01637 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.01637
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 2 S 1S 0.05278 -0.05597 0.01698 0.00000 0.00000
29 2S -0.19441 0.20860 -0.06500 0.00000 0.00000
30 3S 0.33657 -0.36694 0.11401 0.00000 0.00000
31 4S 0.29329 -0.44429 0.20739 0.00000 0.00000
32 5S -0.00423 -0.02611 0.03667 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.17228 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.17228
35 6PZ -0.06383 -0.05094 0.18509 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.39610 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.39610
38 7PZ 0.12989 0.11315 -0.42571 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.31334 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.31334
41 8PZ 0.04152 0.02820 -0.26572 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.01057 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.01057
44 9PZ -0.00979 -0.00137 0.00687 0.00000 0.00000
45 10D 0 0.04347 0.01420 -0.05857 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.05221 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.05221
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00216 -0.00846 -0.01182 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.01637 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.01637
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 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 -- -0.37126 -0.37126 0.05726 0.10388 0.11203
1 1 S 1S 0.00000 0.00000 0.01388 -0.01094 0.00000
2 2S 0.00000 0.00000 -0.05650 0.07609 0.00000
3 3S 0.00000 0.00000 0.09182 -0.02092 0.00000
4 4S 0.00000 0.00000 0.31276 -0.62857 0.00000
5 5S 0.00000 0.00000 3.46969 0.96682 0.00000
6 6PX -0.18969 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.18969 0.00000 0.00000 0.04367
8 6PZ 0.00000 0.00000 0.04077 0.03275 0.00000
9 7PX 0.45553 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.45553 0.00000 0.00000 -0.08391
11 7PZ 0.00000 0.00000 -0.08661 -0.06390 0.00000
12 8PX 0.44777 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.44777 0.00000 0.00000 -0.33356
14 8PZ 0.00000 0.00000 -0.53736 -0.22632 0.00000
15 9PX 0.05488 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.05488 0.00000 0.00000 0.66803
17 9PZ 0.00000 0.00000 -1.82158 0.79106 0.00000
18 10D 0 0.00000 0.00000 -0.04130 0.00557 0.00000
19 10D+1 0.03203 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.03203 0.00000 0.00000 0.02760
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.14339 -0.02374 0.00000
24 11D+1 -0.00431 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.00431 0.00000 0.00000 0.02577
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 2 S 1S 0.00000 0.00000 -0.01388 -0.01094 0.00000
29 2S 0.00000 0.00000 0.05650 0.07609 0.00000
30 3S 0.00000 0.00000 -0.09182 -0.02092 0.00000
31 4S 0.00000 0.00000 -0.31276 -0.62857 0.00000
32 5S 0.00000 0.00000 -3.46969 0.96682 0.00000
33 6PX 0.18969 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.18969 0.00000 0.00000 0.04367
35 6PZ 0.00000 0.00000 0.04077 -0.03275 0.00000
36 7PX -0.45553 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 -0.45553 0.00000 0.00000 -0.08391
38 7PZ 0.00000 0.00000 -0.08661 0.06390 0.00000
39 8PX -0.44777 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 -0.44777 0.00000 0.00000 -0.33356
41 8PZ 0.00000 0.00000 -0.53736 0.22632 0.00000
42 9PX -0.05488 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 -0.05488 0.00000 0.00000 0.66803
44 9PZ 0.00000 0.00000 -1.82158 -0.79106 0.00000
45 10D 0 0.00000 0.00000 0.04130 0.00557 0.00000
46 10D+1 0.03203 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.03203 0.00000 0.00000 -0.02760
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.14339 -0.02374 0.00000
51 11D+1 -0.00431 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 -0.00431 0.00000 0.00000 -0.02577
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 0.11203 0.12830 0.14068 0.14068 0.16574
1 1 S 1S 0.00000 0.00842 0.00000 0.00000 -0.02237
2 2S 0.00000 -0.06071 0.00000 0.00000 0.06410
3 3S 0.00000 0.01276 0.00000 0.00000 -0.19055
4 4S 0.00000 0.66424 0.00000 0.00000 -0.16974
5 5S 0.00000 -0.37501 0.00000 0.00000 4.51479
6 6PX 0.04367 0.00000 0.04422 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.04422 0.00000
8 6PZ 0.00000 0.00960 0.00000 0.00000 -0.13997
9 7PX -0.08391 0.00000 -0.08928 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.08928 0.00000
11 7PZ 0.00000 -0.02717 0.00000 0.00000 0.35236
12 8PX -0.33356 0.00000 -0.34284 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.34284 0.00000
14 8PZ 0.00000 -0.08402 0.00000 0.00000 -0.15906
15 9PX 0.66803 0.00000 1.73445 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 1.73445 0.00000
17 9PZ 0.00000 1.01199 0.00000 0.00000 -1.76918
18 10D 0 0.00000 0.07821 0.00000 0.00000 0.08096
19 10D+1 0.02760 0.00000 0.01707 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.01707 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 -0.05585 0.00000 0.00000 0.44466
24 11D+1 0.02577 0.00000 -0.06658 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.06658 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 2 S 1S 0.00000 0.00842 0.00000 0.00000 0.02237
29 2S 0.00000 -0.06071 0.00000 0.00000 -0.06410
30 3S 0.00000 0.01276 0.00000 0.00000 0.19055
31 4S 0.00000 0.66424 0.00000 0.00000 0.16974
32 5S 0.00000 -0.37501 0.00000 0.00000 -4.51479
33 6PX 0.04367 0.00000 -0.04422 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 -0.04422 0.00000
35 6PZ 0.00000 -0.00960 0.00000 0.00000 -0.13997
36 7PX -0.08391 0.00000 0.08928 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.08928 0.00000
38 7PZ 0.00000 0.02717 0.00000 0.00000 0.35236
39 8PX -0.33356 0.00000 0.34284 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.34284 0.00000
41 8PZ 0.00000 0.08402 0.00000 0.00000 -0.15906
42 9PX 0.66803 0.00000 -1.73445 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 -1.73445 0.00000
44 9PZ 0.00000 -1.01199 0.00000 0.00000 -1.76918
45 10D 0 0.00000 0.07821 0.00000 0.00000 -0.08096
46 10D+1 -0.02760 0.00000 0.01707 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.01707 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 -0.05585 0.00000 0.00000 -0.44466
51 11D+1 -0.02577 0.00000 -0.06658 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 -0.06658 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V
Eigenvalues -- 0.25408 0.29277 0.29277 0.33795 0.33795
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2 2S 0.01774 0.00000 0.00000 0.00000 0.00000
3 3S -0.09454 0.00000 0.00000 0.00000 0.00000
4 4S -0.07504 0.00000 0.00000 0.00000 0.00000
5 5S 8.50888 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.02555
7 6PY 0.00000 0.00000 0.00000 -0.02555 0.00000
8 6PZ 0.06534 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.05190
10 7PY 0.00000 0.00000 0.00000 0.05190 0.00000
11 7PZ -0.10661 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.33264
13 8PY 0.00000 0.00000 0.00000 0.33264 0.00000
14 8PZ -1.78725 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 -0.14208 0.00000
17 9PZ -2.45648 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.15393
20 10D-1 0.00000 0.00000 0.00000 0.15393 0.00000
21 10D+2 0.00000 0.00000 0.09293 0.00000 0.00000
22 10D-2 0.00000 0.09293 0.00000 0.00000 0.00000
23 11D 0 0.37396 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.54321
25 11D-1 0.00000 0.00000 0.00000 0.54321 0.00000
26 11D+2 0.00000 0.00000 0.55250 0.00000 0.00000
27 11D-2 0.00000 0.55250 0.00000 0.00000 0.00000
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29 2S -0.01774 0.00000 0.00000 0.00000 0.00000
30 3S 0.09454 0.00000 0.00000 0.00000 0.00000
31 4S 0.07504 0.00000 0.00000 0.00000 0.00000
32 5S -8.50888 0.00000 0.00000 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.02555
34 6PY 0.00000 0.00000 0.00000 -0.02555 0.00000
35 6PZ 0.06534 0.00000 0.00000 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 0.05190
37 7PY 0.00000 0.00000 0.00000 0.05190 0.00000
38 7PZ -0.10661 0.00000 0.00000 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 0.33264
40 8PY 0.00000 0.00000 0.00000 0.33264 0.00000
41 8PZ -1.78725 0.00000 0.00000 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 -0.14208
43 9PY 0.00000 0.00000 0.00000 -0.14208 0.00000
44 9PZ -2.45648 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.04621 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.15393
47 10D-1 0.00000 0.00000 0.00000 -0.15393 0.00000
48 10D+2 0.00000 0.00000 0.09293 0.00000 0.00000
49 10D-2 0.00000 0.09293 0.00000 0.00000 0.00000
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51 11D+1 0.00000 0.00000 0.00000 0.00000 -0.54321
52 11D-1 0.00000 0.00000 0.00000 -0.54321 0.00000
53 11D+2 0.00000 0.00000 0.55250 0.00000 0.00000
54 11D-2 0.00000 0.55250 0.00000 0.00000 0.00000
31 32 33 34 35
(SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
Eigenvalues -- 0.42980 0.43161 0.43161 0.58239 0.58239
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2 2S -0.04311 0.00000 0.00000 0.00000 0.00000
3 3S -0.11050 0.00000 0.00000 0.00000 0.00000
4 4S 0.96319 0.00000 0.00000 0.00000 0.00000
5 5S -0.36903 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.08616 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.08616
8 6PZ -0.04699 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.27204 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.27204
11 7PZ 0.16175 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.66240 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.66240
14 8PZ -0.38345 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 -0.69058
17 9PZ 0.85649 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.02843
21 10D+2 0.00000 0.08664 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.08664 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 1.48771 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.48771
26 11D+2 0.00000 0.82513 0.00000 0.00000 0.00000
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29 2S -0.04311 0.00000 0.00000 0.00000 0.00000
30 3S -0.11050 0.00000 0.00000 0.00000 0.00000
31 4S 0.96319 0.00000 0.00000 0.00000 0.00000
32 5S -0.36903 0.00000 0.00000 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.08616 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.08616
35 6PZ 0.04699 0.00000 0.00000 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.27204 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.27204
38 7PZ -0.16175 0.00000 0.00000 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.66240 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.66240
41 8PZ 0.38345 0.00000 0.00000 0.00000 0.00000
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43 9PY 0.00000 0.00000 0.00000 0.00000 0.69058
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45 10D 0 -0.13724 0.00000 0.00000 0.00000 0.00000
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48 10D+2 0.00000 -0.08664 0.00000 0.00000 0.00000
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52 11D-1 0.00000 0.00000 0.00000 0.00000 1.48771
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(SGU)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V
Eigenvalues -- 0.60458 0.77875 0.77875 0.85372 0.85948
1 1 S 1S 0.01708 0.00000 0.00000 0.01685 -0.06638
2 2S -0.22063 0.00000 0.00000 -0.09786 -0.17379
3 3S -0.10471 0.00000 0.00000 0.09315 -1.19048
4 4S 3.58159 0.00000 0.00000 2.02370 2.11177
5 5S 7.13821 0.00000 0.00000 5.93488 -0.80421
6 6PX 0.00000 0.22338 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.22338 0.00000 0.00000
8 6PZ 0.10436 0.00000 0.00000 -0.20066 0.13019
9 7PX 0.00000 -0.93783 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.93783 0.00000 0.00000
11 7PZ -0.25135 0.00000 0.00000 0.89031 -0.61855
12 8PX 0.00000 0.97556 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.97556 0.00000 0.00000
14 8PZ -4.50746 0.00000 0.00000 -4.26533 0.78082
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16 9PY 0.00000 0.00000 -0.33674 0.00000 0.00000
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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
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29 2S 0.22063 0.00000 0.00000 0.09786 -0.17379
30 3S 0.10471 0.00000 0.00000 -0.09315 -1.19048
31 4S -3.58159 0.00000 0.00000 -2.02370 2.11177
32 5S -7.13821 0.00000 0.00000 -5.93488 -0.80421
33 6PX 0.00000 0.22338 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.22338 0.00000 0.00000
35 6PZ 0.10436 0.00000 0.00000 -0.20066 -0.13019
36 7PX 0.00000 -0.93783 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 -0.93783 0.00000 0.00000
38 7PZ -0.25135 0.00000 0.00000 0.89031 0.61855
39 8PX 0.00000 0.97556 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.97556 0.00000 0.00000
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43 9PY 0.00000 0.00000 -0.33674 0.00000 0.00000
44 9PZ -1.89541 0.00000 0.00000 -1.29390 0.07836
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50 11D 0 -2.17336 0.00000 0.00000 -0.93310 -0.34379
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52 11D-1 0.00000 0.00000 0.01836 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(PIG)--V (PIG)--V (SGG)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.88349 0.88349 0.98673 1.00422 1.00422
1 1 S 1S 0.00000 0.00000 -0.03440 0.00000 0.00000
2 2S 0.00000 0.00000 -0.15957 0.00000 0.00000
3 3S 0.00000 0.00000 -0.73563 0.00000 0.00000
4 4S 0.00000 0.00000 -0.16020 0.00000 0.00000
5 5S 0.00000 0.00000 0.19843 0.00000 0.00000
6 6PX 0.00000 0.19853 0.00000 0.00000 -0.02645
7 6PY 0.19853 0.00000 0.00000 -0.02645 0.00000
8 6PZ 0.00000 0.00000 -0.07007 0.00000 0.00000
9 7PX 0.00000 -0.91517 0.00000 0.00000 0.07689
10 7PY -0.91517 0.00000 0.00000 0.07689 0.00000
11 7PZ 0.00000 0.00000 0.52763 0.00000 0.00000
12 8PX 0.00000 1.95181 0.00000 0.00000 -0.21000
13 8PY 1.95181 0.00000 0.00000 -0.21000 0.00000
14 8PZ 0.00000 0.00000 -0.64665 0.00000 0.00000
15 9PX 0.00000 -0.47056 0.00000 0.00000 0.04539
16 9PY -0.47056 0.00000 0.00000 0.04539 0.00000
17 9PZ 0.00000 0.00000 -0.29859 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.61888 0.00000 0.00000
19 10D+1 0.00000 -0.06480 0.00000 0.00000 0.82728
20 10D-1 -0.06480 0.00000 0.00000 0.82728 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 1.26626 0.00000 0.00000
24 11D+1 0.00000 -0.84897 0.00000 0.00000 -0.67285
25 11D-1 -0.84897 0.00000 0.00000 -0.67285 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 2 S 1S 0.00000 0.00000 -0.03440 0.00000 0.00000
29 2S 0.00000 0.00000 -0.15957 0.00000 0.00000
30 3S 0.00000 0.00000 -0.73563 0.00000 0.00000
31 4S 0.00000 0.00000 -0.16020 0.00000 0.00000
32 5S 0.00000 0.00000 0.19843 0.00000 0.00000
33 6PX 0.00000 -0.19853 0.00000 0.00000 -0.02645
34 6PY -0.19853 0.00000 0.00000 -0.02645 0.00000
35 6PZ 0.00000 0.00000 0.07007 0.00000 0.00000
36 7PX 0.00000 0.91517 0.00000 0.00000 0.07689
37 7PY 0.91517 0.00000 0.00000 0.07689 0.00000
38 7PZ 0.00000 0.00000 -0.52763 0.00000 0.00000
39 8PX 0.00000 -1.95181 0.00000 0.00000 -0.21000
40 8PY -1.95181 0.00000 0.00000 -0.21000 0.00000
41 8PZ 0.00000 0.00000 0.64665 0.00000 0.00000
42 9PX 0.00000 0.47056 0.00000 0.00000 0.04539
43 9PY 0.47056 0.00000 0.00000 0.04539 0.00000
44 9PZ 0.00000 0.00000 0.29859 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.61888 0.00000 0.00000
46 10D+1 0.00000 -0.06480 0.00000 0.00000 -0.82728
47 10D-1 -0.06480 0.00000 0.00000 -0.82728 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 1.26626 0.00000 0.00000
51 11D+1 0.00000 -0.84897 0.00000 0.00000 0.67285
52 11D-1 -0.84897 0.00000 0.00000 0.67285 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)--
Eigenvalues -- 1.06356 1.06356 1.11801 1.12716 1.12716
1 1 S 1S 0.00000 0.00000 -0.05000 0.00000 0.00000
2 2S 0.00000 0.00000 -0.13319 0.00000 0.00000
3 3S 0.00000 0.00000 -0.91314 0.00000 0.00000
4 4S 0.00000 0.00000 0.95694 0.00000 0.00000
5 5S 0.00000 0.00000 -0.19928 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.14451 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.69893 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.64966 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.36579 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.51877 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.85280 0.00000 0.88384 0.00000
22 10D-2 0.85280 0.00000 0.00000 0.00000 0.88384
23 11D 0 0.00000 0.00000 -0.13670 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.50514 0.00000 -0.71938 0.00000
27 11D-2 -0.50514 0.00000 0.00000 0.00000 -0.71938
28 2 S 1S 0.00000 0.00000 -0.05000 0.00000 0.00000
29 2S 0.00000 0.00000 -0.13319 0.00000 0.00000
30 3S 0.00000 0.00000 -0.91314 0.00000 0.00000
31 4S 0.00000 0.00000 0.95694 0.00000 0.00000
32 5S 0.00000 0.00000 -0.19928 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.14451 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 -0.69893 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.64966 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 -0.36579 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.51877 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.85280 0.00000 -0.88384 0.00000
49 10D-2 0.85280 0.00000 0.00000 0.00000 -0.88384
50 11D 0 0.00000 0.00000 -0.13670 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 -0.50514 0.00000 0.71938 0.00000
54 11D-2 -0.50514 0.00000 0.00000 0.00000 0.71938
51 52 53 54
(PIG)--V (PIG)--V (SGU)--V (SGU)--V
Eigenvalues -- 1.26546 1.26546 1.42822 1.71859
1 1 S 1S 0.00000 0.00000 -0.04579 -0.11322
2 2S 0.00000 0.00000 -0.20682 -0.88313
3 3S 0.00000 0.00000 -0.95630 -2.93463
4 4S 0.00000 0.00000 3.47680 10.40079
5 5S 0.00000 0.00000 3.16490 3.94716
6 6PX 0.00000 -0.03214 0.00000 0.00000
7 6PY -0.03214 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.13261 0.02489
9 7PX 0.00000 0.13798 0.00000 0.00000
10 7PY 0.13798 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.55054 0.06102
12 8PX 0.00000 -0.66592 0.00000 0.00000
13 8PY -0.66592 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -3.15172 -7.71858
15 9PX 0.00000 -0.30762 0.00000 0.00000
16 9PY -0.30762 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.81108 -0.77343
18 10D 0 0.00000 0.00000 -0.94751 0.58718
19 10D+1 0.00000 -0.95857 0.00000 0.00000
20 10D-1 -0.95857 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 1.49166 2.42150
24 11D+1 0.00000 1.11004 0.00000 0.00000
25 11D-1 1.11004 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 S 1S 0.00000 0.00000 0.04579 0.11322
29 2S 0.00000 0.00000 0.20682 0.88313
30 3S 0.00000 0.00000 0.95630 2.93463
31 4S 0.00000 0.00000 -3.47680 -10.40079
32 5S 0.00000 0.00000 -3.16490 -3.94716
33 6PX 0.00000 0.03214 0.00000 0.00000
34 6PY 0.03214 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 -0.13261 0.02489
36 7PX 0.00000 -0.13798 0.00000 0.00000
37 7PY -0.13798 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.55054 0.06102
39 8PX 0.00000 0.66592 0.00000 0.00000
40 8PY 0.66592 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 -3.15172 -7.71858
42 9PX 0.00000 0.30762 0.00000 0.00000
43 9PY 0.30762 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 -0.81108 -0.77343
45 10D 0 0.00000 0.00000 0.94751 -0.58718
46 10D+1 0.00000 -0.95857 0.00000 0.00000
47 10D-1 -0.95857 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -1.49166 -2.42150
51 11D+1 0.00000 1.11004 0.00000 0.00000
52 11D-1 1.11004 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08431
2 2S -0.31252 1.16134
3 3S 0.03049 -0.10858 0.26249
4 4S 0.05091 -0.19587 0.28408 0.32771
5 5S 0.00216 -0.00889 0.01225 0.01811 0.00208
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 -0.00287 0.01076 -0.01992 -0.04130 -0.00706
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 0.00714 -0.02771 0.04626 0.10053 0.01913
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 0.00088 -0.00061 0.02727 0.05479 0.01056
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 0.00025 -0.00071 0.00203 0.00081 -0.00033
18 10D 0 0.00042 -0.00143 0.00275 -0.00572 -0.00271
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 0.00129 -0.00593 0.00081 0.00091 -0.00017
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 2 S 1S -0.00002 0.00046 -0.00012 -0.00955 -0.00210
29 2S 0.00046 -0.00396 0.00009 0.03993 0.00915
30 3S -0.00012 0.00009 -0.00863 -0.03988 -0.00662
31 4S -0.00955 0.03993 -0.03988 -0.06944 -0.00543
32 5S -0.00210 0.00915 -0.00662 -0.00543 0.00066
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ -0.00302 0.01078 -0.01899 -0.00174 0.00685
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00599 -0.02137 0.03669 0.00012 -0.01318
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ -0.00360 0.01715 -0.00540 -0.03107 -0.00928
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ -0.00064 0.00257 -0.00298 -0.00209 0.00025
45 10D 0 0.00217 -0.00790 0.01315 0.00693 -0.00196
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00169 0.00740 -0.00499 -0.00707 -0.00068
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.05880
7 6PY 0.00000 1.05880
8 6PZ 0.00000 0.00000 1.03335
9 7PX -0.14433 0.00000 0.00000 0.36451
10 7PY 0.00000 -0.14433 0.00000 0.00000 0.36451
11 7PZ 0.00000 0.00000 -0.08133 0.00000 0.00000
12 8PX -0.13948 0.00000 0.00000 0.32808 0.00000
13 8PY 0.00000 -0.13948 0.00000 0.00000 0.32808
14 8PZ 0.00000 0.00000 -0.05514 0.00000 0.00000
15 9PX -0.01213 0.00000 0.00000 0.02919 0.00000
16 9PY 0.00000 -0.01213 0.00000 0.00000 0.02919
17 9PZ 0.00000 0.00000 0.00171 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01355 0.00000 0.00000
19 10D+1 0.00255 0.00000 0.00000 -0.00609 0.00000
20 10D-1 0.00000 0.00255 0.00000 0.00000 -0.00609
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00242 0.00000 0.00000
24 11D+1 0.00394 0.00000 0.00000 -0.00845 0.00000
25 11D-1 0.00000 0.00394 0.00000 0.00000 -0.00845
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 2 S 1S 0.00000 0.00000 0.00302 0.00000 0.00000
29 2S 0.00000 0.00000 -0.01078 0.00000 0.00000
30 3S 0.00000 0.00000 0.01899 0.00000 0.00000
31 4S 0.00000 0.00000 0.00174 0.00000 0.00000
32 5S 0.00000 0.00000 -0.00685 0.00000 0.00000
33 6PX -0.00632 0.00000 0.00000 0.01815 0.00000
34 6PY 0.00000 -0.00632 0.00000 0.00000 0.01815
35 6PZ 0.00000 0.00000 -0.03523 0.00000 0.00000
36 7PX 0.01815 0.00000 0.00000 -0.05061 0.00000
37 7PY 0.00000 0.01815 0.00000 0.00000 -0.05061
38 7PZ 0.00000 0.00000 0.08106 0.00000 0.00000
39 8PX 0.03109 0.00000 0.00000 -0.07986 0.00000
40 8PY 0.00000 0.03109 0.00000 0.00000 -0.07986
41 8PZ 0.00000 0.00000 0.04959 0.00000 0.00000
42 9PX 0.00859 0.00000 0.00000 -0.02082 0.00000
43 9PY 0.00000 0.00859 0.00000 0.00000 -0.02082
44 9PZ 0.00000 0.00000 -0.00211 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.01279 0.00000 0.00000
46 10D+1 -0.01506 0.00000 0.00000 0.03527 0.00000
47 10D-1 0.00000 -0.01506 0.00000 0.00000 0.03527
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00247 0.00000 0.00000
51 11D+1 -0.00189 0.00000 0.00000 0.00452 0.00000
52 11D-1 0.00000 -0.00189 0.00000 0.00000 0.00452
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.21104
12 8PX 0.00000 0.29868
13 8PY 0.00000 0.00000 0.29868
14 8PZ 0.12166 0.00000 0.00000 0.07350
15 9PX 0.00000 0.02789 0.00000 0.00000 0.00312
16 9PY 0.00000 0.00000 0.02789 0.00000 0.00000
17 9PZ -0.00436 0.00000 0.00000 -0.00225 0.00000
18 10D 0 -0.03220 0.00000 0.00000 -0.01776 0.00000
19 10D+1 0.00000 -0.00202 0.00000 0.00000 0.00121
20 10D-1 0.00000 0.00000 -0.00202 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 -0.00378 0.00000 0.00000 -0.00294 0.00000
24 11D+1 0.00000 -0.00706 0.00000 0.00000 -0.00041
25 11D-1 0.00000 0.00000 -0.00706 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 2 S 1S -0.00599 0.00000 0.00000 0.00360 0.00000
29 2S 0.02137 0.00000 0.00000 -0.01715 0.00000
30 3S -0.03669 0.00000 0.00000 0.00540 0.00000
31 4S -0.00012 0.00000 0.00000 0.03107 0.00000
32 5S 0.01318 0.00000 0.00000 0.00928 0.00000
33 6PX 0.00000 0.03109 0.00000 0.00000 0.00859
34 6PY 0.00000 0.00000 0.03109 0.00000 0.00000
35 6PZ 0.08106 0.00000 0.00000 0.04959 0.00000
36 7PX 0.00000 -0.07986 0.00000 0.00000 -0.02082
37 7PY 0.00000 0.00000 -0.07986 0.00000 0.00000
38 7PZ -0.18530 0.00000 0.00000 -0.11535 0.00000
39 8PX 0.00000 -0.10231 0.00000 0.00000 -0.02126
40 8PY 0.00000 0.00000 -0.10231 0.00000 0.00000
41 8PZ -0.11535 0.00000 0.00000 -0.07116 0.00000
42 9PX 0.00000 -0.02126 0.00000 0.00000 -0.00290
43 9PY 0.00000 0.00000 -0.02126 0.00000 0.00000
44 9PZ 0.00404 0.00000 0.00000 0.00221 0.00000
45 10D 0 -0.02897 0.00000 0.00000 -0.01697 0.00000
46 10D+1 0.00000 0.03070 0.00000 0.00000 0.00231
47 10D-1 0.00000 0.00000 0.03070 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00572 0.00000 0.00000 -0.00316 0.00000
51 11D+1 0.00000 0.00320 0.00000 0.00000 -0.00006
52 11D-1 0.00000 0.00000 0.00320 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00312
17 9PZ 0.00000 0.00015
18 10D 0 0.00000 0.00085 0.00552
19 10D+1 0.00000 0.00000 0.00000 0.00375
20 10D-1 0.00121 0.00000 0.00000 0.00000 0.00375
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 0.00004 0.00048 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00072 0.00000
25 11D-1 -0.00041 0.00000 0.00000 0.00000 0.00072
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 2 S 1S 0.00000 0.00064 0.00217 0.00000 0.00000
29 2S 0.00000 -0.00257 -0.00790 0.00000 0.00000
30 3S 0.00000 0.00298 0.01315 0.00000 0.00000
31 4S 0.00000 0.00209 0.00693 0.00000 0.00000
32 5S 0.00000 -0.00025 -0.00196 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.01506 0.00000
34 6PY 0.00859 0.00000 0.00000 0.00000 0.01506
35 6PZ 0.00000 -0.00211 -0.01279 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 -0.03527 0.00000
37 7PY -0.02082 0.00000 0.00000 0.00000 -0.03527
38 7PZ 0.00000 0.00404 0.02897 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 -0.03070 0.00000
40 8PY -0.02126 0.00000 0.00000 0.00000 -0.03070
41 8PZ 0.00000 0.00221 0.01697 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 -0.00231 0.00000
43 9PY -0.00290 0.00000 0.00000 0.00000 -0.00231
44 9PZ 0.00000 -0.00014 -0.00081 0.00000 0.00000
45 10D 0 0.00000 0.00081 0.00512 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 -0.00170 0.00000
47 10D-1 0.00231 0.00000 0.00000 0.00000 -0.00170
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00008 0.00072 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 -0.00099 0.00000
52 11D-1 -0.00006 0.00000 0.00000 0.00000 -0.00099
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00026
24 11D+1 0.00000 0.00000 0.00000 0.00029
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00029
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 2 S 1S 0.00000 0.00000 -0.00169 0.00000 0.00000
29 2S 0.00000 0.00000 0.00740 0.00000 0.00000
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31 32 33 34 35
31 4S 0.32771
32 5S 0.01811 0.00208
33 6PX 0.00000 0.00000 1.02282
34 6PY 0.00000 0.00000 0.00000 1.02282
35 6PZ 0.04130 0.00706 0.00000 0.00000 1.03335
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36 7PX 0.15700
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51 11D+1 0.00027
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Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16861
2 2S -0.16985 2.32269
3 3S -0.00280 -0.03723 0.52497
4 4S 0.00442 -0.11635 0.48122 0.65543
5 5S 0.00008 -0.00240 0.01246 0.02884 0.00415
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31 4S -0.00011 0.00343 -0.01602 -0.04983 -0.00524
32 5S -0.00004 0.00129 -0.00375 -0.00524 0.00095
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6 6PX 2.08162
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10 7PY 0.00000 -0.06705 0.00000 0.00000 0.52152
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29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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32 5S 0.00000 0.00000 0.00016 0.00000 0.00000
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11 7PZ 0.42208
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28 2 S 1S 0.00001 0.00000 0.00000 -0.00012 0.00000
29 2S -0.00052 0.00000 0.00000 0.00426 0.00000
30 3S 0.00992 0.00000 0.00000 -0.00462 0.00000
31 4S 0.00005 0.00000 0.00000 -0.03364 0.00000
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34 6PY 0.00000 0.00000 -0.00036 0.00000 0.00000
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38 7PZ 0.07865 0.00000 0.00000 0.06406 0.00000
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41 8PZ 0.06406 0.00000 0.00000 0.04755 0.00000
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16 9PY 0.00324
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30 3S 0.00000 -0.00215 0.00489 0.00000 0.00000
31 4S 0.00000 -0.00229 0.00209 0.00000 0.00000
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21 10D+2 0.00000
22 10D-2 0.00000 0.00000
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30 3S 0.00000 0.00000 -0.00476 0.00000 0.00000
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26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 S 1S 0.00000 0.00000 2.16861
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30 3S 0.00000 0.00000 -0.00280 -0.03723 0.52497
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48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00055
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 10D+1 0.00648
47 10D-1 0.00000 0.00648
48 10D+2 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00052
51 11D+1 0.00091 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00091 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54
51 11D+1 0.00055
52 11D-1 0.00000 0.00055
53 11D+2 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 2.00011 1.00005 1.00005 0.00000
2 2S 2.00803 1.00401 1.00401 0.00000
3 3S 0.96047 0.48023 0.48023 0.00000
4 4S 0.94583 0.47291 0.47291 0.00000
5 5S 0.02666 0.01333 0.01333 0.00000
6 6PX 1.99626 0.99869 0.99756 0.00113
7 6PY 1.99626 0.99869 0.99756 0.00113
8 6PZ 1.99557 0.99778 0.99778 0.00000
9 7PX 0.76179 0.51604 0.24575 0.27029
10 7PY 0.76179 0.51604 0.24575 0.27029
11 7PZ 0.68245 0.34122 0.34122 0.00000
12 8PX 0.69143 0.45456 0.23686 0.21770
13 8PY 0.69143 0.45456 0.23686 0.21770
14 8PZ 0.35627 0.17814 0.17814 0.00000
15 9PX 0.01775 0.01272 0.00503 0.00769
16 9PY 0.01775 0.01272 0.00503 0.00769
17 9PZ -0.00752 -0.00376 -0.00376 0.00000
18 10D 0 0.03775 0.01887 0.01887 0.00000
19 10D+1 0.02305 0.01395 0.00910 0.00486
20 10D-1 0.02305 0.01395 0.00910 0.00486
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 -0.00561 -0.00281 -0.00281 0.00000
24 11D+1 0.00973 0.00403 0.00570 -0.00167
25 11D-1 0.00973 0.00403 0.00570 -0.00167
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 S 1S 2.00011 1.00005 1.00005 0.00000
29 2S 2.00803 1.00401 1.00401 0.00000
30 3S 0.96047 0.48023 0.48023 0.00000
31 4S 0.94583 0.47291 0.47291 0.00000
32 5S 0.02666 0.01333 0.01333 0.00000
33 6PX 1.99626 0.99869 0.99756 0.00113
34 6PY 1.99626 0.99869 0.99756 0.00113
35 6PZ 1.99557 0.99778 0.99778 0.00000
36 7PX 0.76179 0.51604 0.24575 0.27029
37 7PY 0.76179 0.51604 0.24575 0.27029
38 7PZ 0.68245 0.34122 0.34122 0.00000
39 8PX 0.69143 0.45456 0.23686 0.21770
40 8PY 0.69143 0.45456 0.23686 0.21770
41 8PZ 0.35627 0.17814 0.17814 0.00000
42 9PX 0.01775 0.01272 0.00503 0.00769
43 9PY 0.01775 0.01272 0.00503 0.00769
44 9PZ -0.00752 -0.00376 -0.00376 0.00000
45 10D 0 0.03775 0.01887 0.01887 0.00000
46 10D+1 0.02305 0.01395 0.00910 0.00486
47 10D-1 0.02305 0.01395 0.00910 0.00486
48 10D+2 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00561 -0.00281 -0.00281 0.00000
51 11D+1 0.00973 0.00403 0.00570 -0.00167
52 11D-1 0.00973 0.00403 0.00570 -0.00167
53 11D+2 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 S 15.809609 0.190391
2 S 0.190391 15.809609
Atomic-Atomic Spin Densities.
1 2
1 S 1.341469 -0.341469
2 S -0.341469 1.341469
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>= 161.8186
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= -26.5592 YY= -26.5592 ZZ= -24.0360
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.8411 YY= -0.8411 ZZ= 1.6822
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= -35.9216 YYYY= -35.9216 ZZZZ= -160.4176 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.9739 XXZZ= -35.5797 YYZZ= -35.5797
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.084642117266D+01 E-N=-2.034770204938D+03 KE= 7.949768368717D+02
Symmetry AG KE= 3.236714274931D+02
Symmetry B1G KE= 1.325229865277D-34
Symmetry B2G KE= 3.717734135759D+01
Symmetry B3G KE= 3.717734135759D+01
Symmetry AU KE= 4.518593749657D-34
Symmetry B1U KE= 3.201523114359D+02
Symmetry B2U KE= 3.839920761374D+01
Symmetry B3U KE= 3.839920761374D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -92.026091 121.179158
2 (SGU)--O -92.026090 121.180769
3 (SGG)--O -9.026209 18.708532
4 (SGU)--O -9.025969 18.704335
5 (SGG)--O -6.711076 17.572641
6 (SGU)--O -6.711076 17.591764
7 (PIU)--O -6.711009 17.593195
8 (PIU)--O -6.711009 17.593195
9 (PIG)--O -6.704711 17.593904
10 (PIG)--O -6.703857 17.593904
11 (SGG)--O -1.115173 2.300042
12 (SGU)--O -0.864689 2.599287
13 (SGG)--O -0.539839 2.075340
14 (PIU)--O -0.531656 1.606409
15 (PIU)--O -0.531656 1.606409
16 (PIG)--O -0.371256 1.989533
17 (PIG)--O -0.371256 1.989533
18 (SGU)--V 0.057259 0.342508
19 (SGG)--V 0.103882 0.316921
20 (PIU)--V 0.112034 0.230990
21 (PIU)--V 0.112034 0.230990
22 (SGG)--V 0.128303 0.275789
23 (PIG)--V 0.140682 0.252136
24 (PIG)--V 0.140682 0.252136
25 (SGU)--V 0.165741 1.685472
26 (SGU)--V 0.254081 0.585624
27 (DLTG)--V 0.292772 0.548222
28 (DLTG)--V 0.292772 0.548222
29 (PIU)--V 0.337949 0.743449
30 (PIU)--V 0.337949 0.743449
31 (SGG)--V 0.429799 0.834218
32 (DLTU)--V 0.431608 0.673800
33 (DLTU)--V 0.431608 0.673800
34 (PIG)--V 0.582393 1.081357
35 (PIG)--V 0.582393 1.081357
36 (SGU)--V 0.604575 1.707175
37 (PIU)--V 0.778747 3.021653
38 (PIU)--V 0.778747 3.021653
39 (SGU)--V 0.853719 2.961940
40 (SGG)--V 0.859481 2.991741
41 (PIG)--V 0.883488 2.665320
42 (PIG)--V 0.883488 2.665320
43 (SGG)--V 0.986726 1.834000
44 (PIU)--V 1.004222 1.756853
45 (PIU)--V 1.004222 1.756853
46 (DLTG)--V 1.063559 1.886729
47 (DLTG)--V 1.063559 1.886729
48 (SGG)--V 1.118007 3.244813
49 (DLTU)--V 1.127155 1.973086
50 (DLTU)--V 1.127155 1.973086
51 (PIG)--V 1.265462 2.251056
52 (PIG)--V 1.265462 2.251056
53 (SGU)--V 1.428222 3.399837
54 (SGU)--V 1.718589 3.182812
Total kinetic energy from orbitals= 7.989559021308D+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 1.026012 1.026012 -2.052024
2 Atom 1.026012 1.026012 -2.052024
--------------------------------------------------------
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 -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000
1 S(33) Bbb 1.0260 42.066 15.010 14.032 1.0000 -0.0019 0.0000
Bcc 1.0260 42.066 15.010 14.032 0.0019 1.0000 0.0000
Baa -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000
2 S(33) Bbb 1.0260 42.066 15.010 14.032 1.0000 0.0000 0.0000
Bcc 1.0260 42.066 15.010 14.032 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 6.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\S2(3)\LOOS\04-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.912155
38\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-795.0537202\MP2=-795.3281
859\MP3=-795.342154\PUHF=-795.0537202\PMP2-0=-795.3281859\MP4SDQ=-795.
342192\CCSD=-795.3412515\CCSD(T)=-795.3541823\RMSD=4.737e-09\PG=D*H [C
*(S1.S1)]\\@
"THE TIME HAS COME", THE WALRUS SAID,
"TO TALK OF MANY THINGS,
OF SHOES AND SHIPS AND SEALING WAX,
OF CABBAGES AND KINGS,
AND WHY THE SEA IS BOILING HOT,
AND WHETHER PIGS HAVE WINGS."
Job cpu time: 0 days 1 hours 13 minutes 36.8 seconds.
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:29:02 2019.
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