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Ec/output/CCSDT/benzene_CCSDT.out

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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=benzene_CCSDT.inp
Output=benzene_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145070/Gau-5676.inp" -scrdir="/mnt/beegfs/tmpdir/1145070/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5677.
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
3-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
-----------------------------------
#p CCSD(T)/cc-pvdz pop=full unit=au
-----------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=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 Tue Nov 3 17:09:35 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-------
benzene
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.63145 0.
C -2.2789 1.31572 0.
C -2.2789 -1.31572 0.
C 0. -2.63145 0.
C 2.2789 -1.31572 0.
C 2.2789 1.31572 0.
H -4.04726 2.33669 0.
H -4.04726 -2.33669 0.
H 0. -4.67337 0.
H 4.04726 -2.33669 0.
H 4.04726 2.33669 0.
H 0. 4.67337 0.
NAtoms= 12 NQM= 12 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 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 12 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11 12
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 17:09:36 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.392503 0.000000
2 6 0 -1.205943 0.696252 0.000000
3 6 0 -1.205943 -0.696252 0.000000
4 6 0 0.000000 -1.392503 0.000000
5 6 0 1.205943 -0.696252 0.000000
6 6 0 1.205943 0.696252 0.000000
7 1 0 -2.141717 1.236521 0.000000
8 1 0 -2.141717 -1.236521 0.000000
9 1 0 0.000000 -2.473041 0.000000
10 1 0 2.141717 -1.236521 0.000000
11 1 0 2.141717 1.236521 0.000000
12 1 0 0.000000 2.473041 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.392503 0.000000
3 C 2.411886 1.392503 0.000000
4 C 2.785006 2.411886 1.392503 0.000000
5 C 2.411886 2.785006 2.411886 1.392503 0.000000
6 C 1.392503 2.411886 2.785006 2.411886 1.392503
7 H 2.147389 1.080538 2.147389 3.390976 3.865545
8 H 3.390976 2.147389 1.080538 2.147389 3.390976
9 H 3.865545 3.390976 2.147389 1.080538 2.147389
10 H 3.390976 3.865545 3.390976 2.147389 1.080538
11 H 2.147389 3.390976 3.865545 3.390976 2.147389
12 H 1.080538 2.147389 3.390976 3.865545 3.390976
6 7 8 9 10
6 C 0.000000
7 H 3.390976 0.000000
8 H 3.865545 2.473041 0.000000
9 H 3.390976 4.283434 2.473041 0.000000
10 H 2.147389 4.946083 4.283434 2.473041 0.000000
11 H 1.080538 4.283434 4.946083 4.283434 2.473041
12 H 2.147389 2.473041 4.283434 4.946083 4.283434
11 12
11 H 0.000000
12 H 2.473041 0.000000
Stoichiometry C6H6
Framework group D6H[3C2'(HC.CH)]
Deg. of freedom 2
Full point group D6H NOp 24
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.392503 0.000000
2 6 0 1.205943 0.696252 0.000000
3 6 0 1.205943 -0.696252 0.000000
4 6 0 0.000000 -1.392503 0.000000
5 6 0 -1.205943 -0.696252 0.000000
6 6 0 -1.205943 0.696252 0.000000
7 1 0 2.141717 1.236521 0.000000
8 1 0 2.141717 -1.236521 0.000000
9 1 0 0.000000 -2.473041 0.000000
10 1 0 -2.141717 -1.236521 0.000000
11 1 0 -2.141717 1.236521 0.000000
12 1 0 0.000000 2.473041 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897
Leave Link 202 at Tue Nov 3 17:09:37 2020, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 162 were deleted.
There are 26 symmetry adapted cartesian basis functions of AG symmetry.
There are 19 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 9 symmetry adapted cartesian basis functions of B1U symmetry.
There are 26 symmetry adapted cartesian basis functions of B2U symmetry.
There are 19 symmetry adapted cartesian basis functions of B3U symmetry.
There are 24 symmetry adapted basis functions of AG symmetry.
There are 18 symmetry adapted basis functions of B1G symmetry.
There are 6 symmetry adapted basis functions of B2G symmetry.
There are 9 symmetry adapted basis functions of B3G symmetry.
There are 6 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 24 symmetry adapted basis functions of B2U symmetry.
There are 18 symmetry adapted basis functions of B3U symmetry.
114 basis functions, 240 primitive gaussians, 120 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 203.8798192295 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= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Nov 3 17:09:37 2020, MaxMem= 33554432 cpu: 0.4
(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= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18
NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18
Leave Link 302 at Tue Nov 3 17:10:53 2020, MaxMem= 33554432 cpu: 74.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 17:10:55 2020, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -231.077043165512
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
(A2U) (E2G) (E2G) (E1G) (E1G)
Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
(B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U)
(B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G)
(E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G)
(B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G)
(E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U)
(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G)
(E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U)
(E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G)
(B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
(B1U) (A2G) (E2G) (E2G) (B1U)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Tue Nov 3 17:11:51 2020, MaxMem= 33554432 cpu: 56.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=24406586.
IVT= 65234 IEndB= 65234 NGot= 33554432 MDV= 30635251
LenX= 30635251 LenY= 30620410
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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -230.472762441619
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -230.472762441619 IErMin= 1 ErrMin= 4.77D-02
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-01 BMatP= 2.57D-01
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.441 Goal= None Shift= 0.000
GapD= 0.441 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.04D-03 MaxDP=8.07D-02 OVMax= 1.32D-01
Cycle 2 Pass 1 IDiag 1:
E= -230.685890199330 Delta-E= -0.213127757710 Rises=F Damp=F
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -230.685890199330 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-02 BMatP= 2.57D-01
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: 0.220D+00 0.780D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.179D+00 0.821D+00
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02
Cycle 3 Pass 1 IDiag 1:
E= -230.720258878989 Delta-E= -0.034368679660 Rises=F Damp=F
DIIS: error= 4.90D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -230.720258878989 IErMin= 3 ErrMin= 4.90D-03
ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 3.57D-02
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02
Coeff-Com: -0.216D-01 0.143D+00 0.879D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.205D-01 0.136D+00 0.885D+00
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02
Cycle 4 Pass 1 IDiag 1:
E= -230.722207673461 Delta-E= -0.001948794472 Rises=F Damp=F
DIIS: error= 6.13D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -230.722207673461 IErMin= 4 ErrMin= 6.13D-04
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.88D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.296D-02-0.207D-01-0.251D-01 0.105D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03
Cycle 5 Pass 1 IDiag 1:
E= -230.722242949659 Delta-E= -0.000035276198 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -230.722242949659 IErMin= 5 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 2.05D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.118D-02-0.259D-02-0.295D-01-0.194D+00 0.122D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04
Cycle 6 Pass 1 IDiag 1:
E= -230.722244975861 Delta-E= -0.000002026202 Rises=F Damp=F
DIIS: error= 7.26D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -230.722244975861 IErMin= 6 ErrMin= 7.26D-06
ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 9.34D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
Coeff: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05
Cycle 7 Pass 1 IDiag 1:
E= -230.722244985590 Delta-E= -0.000000009729 Rises=F Damp=F
DIIS: error= 6.60D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -230.722244985590 IErMin= 7 ErrMin= 6.60D-07
ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 4.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
Coeff-Com: 0.126D+01
Coeff: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
Coeff: 0.126D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.73D-09 OVMax= 3.10D-06
Cycle 8 Pass 1 IDiag 1:
E= -230.722244985705 Delta-E= -0.000000000115 Rises=F Damp=F
DIIS: error= 8.68D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -230.722244985705 IErMin= 8 ErrMin= 8.68D-08
ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 5.04D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
Coeff-Com: -0.242D+00 0.120D+01
Coeff: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
Coeff: -0.242D+00 0.120D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.15D-10 OVMax= 3.27D-07
Cycle 9 Pass 1 IDiag 1:
E= -230.722244985703 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 1.32D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -230.722244985705 IErMin= 9 ErrMin= 1.32D-08
ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 6.58D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
Coeff-Com: 0.374D-01-0.297D+00 0.126D+01
Coeff: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
Coeff: 0.374D-01-0.297D+00 0.126D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.91D-09 MaxDP=2.57D-08 DE= 1.76D-12 OVMax= 5.76D-08
SCF Done: E(RHF) = -230.722244986 A.U. after 9 cycles
NFock= 9 Conv=0.19D-08 -V/T= 2.0008
KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02
Leave Link 502 at Tue Nov 3 17:20:16 2020, MaxMem= 33554432 cpu: 504.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.10D-04
Largest core mixing into a valence orbital is 5.08D-05
Range of M.O.s used for correlation: 7 114
NBasis= 114 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 108 NOA= 15 NOB= 15 NVA= 93 NVB= 93
**** Warning!!: The largest alpha MO coefficient is 0.12852847D+02
Leave Link 801 at Tue Nov 3 17:20:21 2020, MaxMem= 33554432 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 15 LenV= 33067012
LASXX= 1116214 LTotXX= 1116214 LenRXX= 2269356
LTotAB= 1153142 MaxLAS= 3525120 LenRXY= 0
NonZer= 3385570 LenScr= 5767168 LnRSAI= 3525120
LnScr1= 5898240 LExtra= 0 Total= 17459884
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 15.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4121735471D-01 E2= -0.1026287209D+00
alpha-beta T2 = 0.2154724210D+00 E2= -0.5770746358D+00
beta-beta T2 = 0.4121735471D-01 E2= -0.1026287209D+00
ANorm= 0.1139257271D+01
E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03
Leave Link 804 at Tue Nov 3 17:26:48 2020, MaxMem= 33554432 cpu: 386.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using DD3R+UMP44R for 1st iteration, S=T.
Using DD4RQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=24344054.
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= 6555 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= 240
NAB= 120 NAA= 0 NBB= 0.
MP4(R+Q)= 0.22165734D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.5870677D+00 conv= 1.00D-05.
RLE energy= -0.7943245748
E3= -0.34055065D-01 EUMP3= -0.23153863213D+03
E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03
E4(SDQ)= -0.39562444D-02 UMP4(SDQ)= -0.23154258837D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.79414352 E(Corr)= -231.51638851
NORM(A)= 0.11424394D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.9453143D-01 conv= 1.00D-05.
RLE energy= -0.8203235099
DE(Corr)= -0.81714171 E(CORR)= -231.53938670 Delta=-2.30D-02
NORM(A)= 0.11551503D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.5821022D-01 conv= 1.00D-05.
RLE energy= -0.8212692429
DE(Corr)= -0.81952265 E(CORR)= -231.54176764 Delta=-2.38D-03
NORM(A)= 0.11573555D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.9746195D-02 conv= 1.00D-05.
RLE energy= -0.8217201965
DE(Corr)= -0.82152134 E(CORR)= -231.54376633 Delta=-2.00D-03
NORM(A)= 0.11583416D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.5224433D-02 conv= 1.00D-05.
RLE energy= -0.8218162281
DE(Corr)= -0.82176030 E(CORR)= -231.54400529 Delta=-2.39D-04
NORM(A)= 0.11585396D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.4562817D-03 conv= 1.00D-05.
RLE energy= -0.8217713050
DE(Corr)= -0.82178806 E(CORR)= -231.54403304 Delta=-2.78D-05
NORM(A)= 0.11585382D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3925846D-03 conv= 1.00D-05.
RLE energy= -0.8217873760
DE(Corr)= -0.82178914 E(CORR)= -231.54403413 Delta=-1.09D-06
NORM(A)= 0.11585473D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.0134802D-04 conv= 1.00D-05.
RLE energy= -0.8217870811
DE(Corr)= -0.82178740 E(CORR)= -231.54403239 Delta= 1.74D-06
NORM(A)= 0.11585475D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1987106D-04 conv= 1.00D-05.
RLE energy= -0.8217883790
DE(Corr)= -0.82178843 E(CORR)= -231.54403342 Delta=-1.03D-06
NORM(A)= 0.11585483D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7579207D-05 conv= 1.00D-05.
RLE energy= -0.8217885962
DE(Corr)= -0.82178851 E(CORR)= -231.54403350 Delta=-7.73D-08
NORM(A)= 0.11585485D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3725894D-05 conv= 1.00D-05.
RLE energy= -0.8217887259
DE(Corr)= -0.82178869 E(CORR)= -231.54403367 Delta=-1.76D-07
NORM(A)= 0.11585487D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.5103589D-06 conv= 1.00D-05.
RLE energy= -0.8217887722
DE(Corr)= -0.82178875 E(CORR)= -231.54403373 Delta=-5.87D-08
NORM(A)= 0.11585488D+01
CI/CC converged in 12 iterations to DelEn=-5.87D-08 Conv= 1.00D-07 ErrA1= 5.51D-06 Conv= 1.00D-05
Largest amplitude= 8.86D-02
IPart= 1 IA= 6 10.52% done.
IPart= 1 IA= 11 20.45% done.
IPart= 1 IA= 17 31.60% done.
IPart= 1 IA= 22 40.25% done.
IPart= 1 IA= 29 51.38% done.
IPart= 1 IA= 35 60.00% done.
IPart= 1 IA= 43 70.20% done.
IPart= 1 IA= 53 80.83% done.
IPart= 1 IA= 65 90.51% done.
Time for triples= 1926.23 seconds.
T4(CCSD)= -0.36436082D-01
T5(CCSD)= 0.69590002D-03
CCSD(T)= -0.23157977391D+03
Discarding MO integrals.
Leave Link 913 at Tue Nov 3 21:04:17 2020, MaxMem= 33554432 cpu: 13049.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
(E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U)
(A2U) (E2G) (E2G) (E1G) (E1G)
Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U)
(B2G) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (B1U)
(A2U) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (E2G)
(E2G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G)
(B1U) (A1G) (A2U) (E1U) (E1U) (A2G) (B1G) (E2G)
(E2G) (E1G) (E1G) (E1U) (E1U) (B1U) (E2U) (E2U)
(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (B2G) (A1G)
(E2G) (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (E1U)
(E1U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (A2G)
(E2G) (E2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
(B1U) (A2G) (E2G) (E2G) (B1U)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614
Alpha occ. eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231
Alpha occ. eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527
Alpha occ. eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384
Alpha occ. eigenvalues -- -0.33384
Alpha virt. eigenvalues -- 0.13791 0.13791 0.18298 0.22026 0.22026
Alpha virt. eigenvalues -- 0.25610 0.25610 0.27326 0.35200 0.43831
Alpha virt. eigenvalues -- 0.43831 0.47077 0.47077 0.58477 0.59019
Alpha virt. eigenvalues -- 0.67626 0.68018 0.71289 0.73158 0.73158
Alpha virt. eigenvalues -- 0.74160 0.74160 0.74484 0.74520 0.74520
Alpha virt. eigenvalues -- 0.82319 0.82319 0.85362 0.85362 0.89030
Alpha virt. eigenvalues -- 0.89030 0.91105 0.99013 0.99844 1.04847
Alpha virt. eigenvalues -- 1.10718 1.10718 1.12799 1.15284 1.20436
Alpha virt. eigenvalues -- 1.20436 1.24604 1.24604 1.24710 1.24710
Alpha virt. eigenvalues -- 1.31564 1.32104 1.32104 1.47222 1.51707
Alpha virt. eigenvalues -- 1.51707 1.71994 1.74507 1.74507 1.76904
Alpha virt. eigenvalues -- 1.81548 1.87326 1.87326 1.90158 1.90158
Alpha virt. eigenvalues -- 1.90165 1.95423 1.95423 1.96556 1.96556
Alpha virt. eigenvalues -- 1.96565 2.09410 2.09410 2.12911 2.15041
Alpha virt. eigenvalues -- 2.15041 2.16912 2.17161 2.17161 2.27069
Alpha virt. eigenvalues -- 2.27069 2.28899 2.28899 2.33558 2.50323
Alpha virt. eigenvalues -- 2.56884 2.71600 2.76994 2.76994 2.79937
Alpha virt. eigenvalues -- 2.79937 2.97616 2.97616 3.00835 3.14483
Alpha virt. eigenvalues -- 3.28855 3.28855 4.04719
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O
Eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614
1 1 C 1S 0.40698 0.57569 0.00000 0.57587 0.00000
2 2S 0.00710 0.01047 0.00000 0.01073 0.00000
3 3S -0.00187 -0.00466 0.00000 -0.00658 0.00000
4 4PX 0.00000 0.00000 -0.00005 0.00000 -0.00007
5 4PY 0.00009 0.00005 0.00000 0.00005 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00152 0.00000 0.00071
8 5PY -0.00024 0.00037 0.00000 0.00153 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00006 -0.00008 0.00000 -0.00052 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 -0.00009 -0.00007 0.00000 -0.00006 0.00000
14 6D-2 0.00000 0.00000 0.00001 0.00000 0.00014
15 2 C 1S 0.40698 0.28784 0.49856 -0.28794 0.49872
16 2S 0.00710 0.00523 0.00907 -0.00537 0.00930
17 3S -0.00187 -0.00233 -0.00404 0.00329 -0.00570
18 4PX 0.00008 0.00004 0.00003 0.00001 0.00005
19 4PY 0.00004 -0.00002 0.00004 -0.00006 -0.00001
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00021 -0.00050 0.00066 -0.00097 0.00097
22 5PY -0.00012 0.00124 -0.00050 0.00015 0.00097
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00006 -0.00004 -0.00007 0.00026 -0.00045
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00004 0.00001 0.00003 -0.00012 -0.00003
28 6D-2 0.00008 0.00003 0.00005 0.00003 0.00008
29 3 C 1S 0.40698 -0.28784 0.49856 -0.28794 -0.49872
30 2S 0.00710 -0.00523 0.00907 -0.00537 -0.00930
31 3S -0.00187 0.00233 -0.00404 0.00329 0.00570
32 4PX 0.00008 -0.00004 0.00003 0.00001 -0.00005
33 4PY -0.00004 -0.00002 -0.00004 0.00006 -0.00001
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.00021 0.00050 0.00066 -0.00097 -0.00097
36 5PY 0.00012 0.00124 0.00050 -0.00015 0.00097
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00006 0.00004 -0.00007 0.00026 0.00045
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00004 -0.00001 0.00003 -0.00012 0.00003
42 6D-2 -0.00008 0.00003 -0.00005 -0.00003 0.00008
43 4 C 1S 0.40698 -0.57569 0.00000 0.57587 0.00000
44 2S 0.00710 -0.01047 0.00000 0.01073 0.00000
45 3S -0.00187 0.00466 0.00000 -0.00658 0.00000
46 4PX 0.00000 0.00000 -0.00005 0.00000 0.00007
47 4PY -0.00009 0.00005 0.00000 -0.00005 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00152 0.00000 -0.00071
50 5PY 0.00024 0.00037 0.00000 -0.00153 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.00006 0.00008 0.00000 -0.00052 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.00009 0.00007 0.00000 -0.00006 0.00000
56 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00014
57 5 C 1S 0.40698 -0.28784 -0.49856 -0.28794 0.49872
58 2S 0.00710 -0.00523 -0.00907 -0.00537 0.00930
59 3S -0.00187 0.00233 0.00404 0.00329 -0.00570
60 4PX -0.00008 0.00004 0.00003 -0.00001 -0.00005
61 4PY -0.00004 -0.00002 0.00004 0.00006 0.00001
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00021 -0.00050 0.00066 0.00097 -0.00097
64 5PY 0.00012 0.00124 -0.00050 -0.00015 -0.00097
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00006 0.00004 0.00007 0.00026 -0.00045
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00004 -0.00001 -0.00003 -0.00012 -0.00003
70 6D-2 0.00008 -0.00003 -0.00005 0.00003 0.00008
71 6 C 1S 0.40698 0.28784 -0.49856 -0.28794 -0.49872
72 2S 0.00710 0.00523 -0.00907 -0.00537 -0.00930
73 3S -0.00187 -0.00233 0.00404 0.00329 0.00570
74 4PX -0.00008 -0.00004 0.00003 -0.00001 0.00005
75 4PY 0.00004 -0.00002 -0.00004 -0.00006 0.00001
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00021 0.00050 0.00066 0.00097 0.00097
78 5PY -0.00012 0.00124 0.00050 0.00015 -0.00097
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 -0.00006 -0.00004 0.00007 0.00026 0.00045
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00004 0.00001 -0.00003 -0.00012 0.00003
84 6D-2 -0.00008 -0.00003 0.00005 -0.00003 0.00008
85 7 H 1S -0.00014 -0.00008 -0.00015 0.00018 -0.00032
86 2S 0.00071 0.00031 0.00054 -0.00013 0.00023
87 3PX 0.00012 0.00011 0.00018 -0.00017 0.00030
88 3PY 0.00007 0.00006 0.00011 -0.00011 0.00017
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00014 0.00008 -0.00015 0.00018 0.00032
91 2S 0.00071 -0.00031 0.00054 -0.00013 -0.00023
92 3PX 0.00012 -0.00011 0.00018 -0.00017 -0.00030
93 3PY -0.00007 0.00006 -0.00011 0.00011 0.00017
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00014 0.00017 0.00000 -0.00037 0.00000
96 2S 0.00071 -0.00062 0.00000 0.00026 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00001
98 3PY -0.00013 0.00024 0.00000 -0.00040 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00014 0.00008 0.00015 0.00018 -0.00032
101 2S 0.00071 -0.00031 -0.00054 -0.00013 0.00023
102 3PX -0.00012 0.00011 0.00018 0.00017 -0.00030
103 3PY -0.00007 0.00006 0.00011 0.00011 -0.00017
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.00014 -0.00008 0.00015 0.00018 0.00032
106 2S 0.00071 0.00031 -0.00054 -0.00013 -0.00023
107 3PX -0.00012 -0.00011 0.00018 0.00017 0.00030
108 3PY 0.00007 0.00006 -0.00011 -0.00011 -0.00017
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.00014 -0.00017 0.00000 -0.00037 0.00000
111 2S 0.00071 0.00062 0.00000 0.00026 0.00000
112 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001
113 3PY 0.00013 0.00024 0.00000 0.00040 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(B1U)--O (A1G)--O (E1U)--O (E1U)--O (E2G)--O
Eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231
1 1 C 1S 0.40728 -0.08995 -0.12532 0.00000 0.00000
2 2S 0.00781 0.17874 0.24577 0.00000 0.00000
3 3S -0.00775 0.09939 0.14751 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.11667 0.20613
5 4PY 0.00001 -0.06492 -0.03140 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.04370 0.06062
8 5PY 0.00271 -0.01208 -0.02202 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00057 -0.00903 -0.00993 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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(E2G)--O (A1G)--O (B1U)--O (B2U)--O (E1U)--O
Eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527
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16 17 18 19 20
(E1U)--O (A2U)--O (E2G)--O (E2G)--O (E1G)--O
Eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384
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101 2S -0.06991 0.00000 0.05778 -0.10007 0.00000
102 3PX -0.01222 0.00000 0.00805 -0.00575 0.00000
103 3PY -0.00415 0.00000 -0.00355 -0.00805 0.00000
104 3PZ 0.00000 0.00742 0.00000 0.00000 -0.00605
105 11 H 1S -0.19386 0.00000 0.10965 0.18993 0.00000
106 2S -0.06991 0.00000 0.05778 0.10007 0.00000
107 3PX -0.01222 0.00000 0.00805 0.00575 0.00000
108 3PY 0.00415 0.00000 0.00355 -0.00805 0.00000
109 3PZ 0.00000 0.00742 0.00000 0.00000 0.00605
110 12 H 1S 0.00000 0.00000 -0.21931 0.00000 0.00000
111 2S 0.00000 0.00000 -0.11555 0.00000 0.00000
112 3PX -0.00504 0.00000 0.00000 0.00820 0.00000
113 3PY 0.00000 0.00000 0.01039 0.00000 0.00000
114 3PZ 0.00000 0.00742 0.00000 0.00000 0.01210
21 22 23 24 25
(E1G)--O (E2U)--V (E2U)--V (A1G)--V (E1U)--V
Eigenvalues -- -0.33384 0.13791 0.13791 0.18298 0.22026
1 1 C 1S 0.00000 0.00000 0.00000 0.03537 -0.03462
2 2S 0.00000 0.00000 0.00000 -0.03052 0.01792
3 3S 0.00000 0.00000 0.00000 -0.58312 1.03534
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.09440 0.15957
6 4PZ 0.00000 0.00000 0.31300 0.00000 0.00000
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8 5PY 0.00000 0.00000 0.00000 -0.28146 0.67439
9 5PZ 0.00000 0.00000 0.58380 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00534 -0.00936
11 6D+1 0.03025 0.03929 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.01131 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.00745 -0.00963
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15 2 C 1S 0.00000 0.00000 0.00000 0.03537 -0.01731
16 2S 0.00000 0.00000 0.00000 -0.03052 0.00896
17 3S 0.00000 0.00000 0.00000 -0.58312 0.51767
18 4PX 0.00000 0.00000 0.00000 -0.08175 0.06625
19 4PY 0.00000 0.00000 0.00000 -0.04720 0.04483
20 4PZ 0.27778 0.27107 -0.15650 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.24375 0.37575
22 5PY 0.00000 0.00000 0.00000 -0.14073 0.02357
23 5PZ 0.22392 0.50559 -0.29190 0.00000 0.00000
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25 6D+1 -0.00199 -0.00134 -0.02191 0.00000 0.00000
26 6D-1 -0.01862 0.02191 0.02664 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00372 0.00027
28 6D-2 0.00000 0.00000 0.00000 0.00645 0.00540
29 3 C 1S 0.00000 0.00000 0.00000 0.03537 0.01731
30 2S 0.00000 0.00000 0.00000 -0.03052 -0.00896
31 3S 0.00000 0.00000 0.00000 -0.58312 -0.51767
32 4PX 0.00000 0.00000 0.00000 -0.08175 -0.06625
33 4PY 0.00000 0.00000 0.00000 0.04720 0.04483
34 4PZ 0.27778 -0.27107 -0.15650 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 -0.24375 -0.37575
36 5PY 0.00000 0.00000 0.00000 0.14073 0.02357
37 5PZ 0.22392 -0.50559 -0.29190 0.00000 0.00000
38 6D 0 0.00000 0.00000 0.00000 0.00534 0.00468
39 6D+1 -0.00199 0.00134 -0.02191 0.00000 0.00000
40 6D-1 0.01862 0.02191 -0.02664 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 0.00372 -0.00027
42 6D-2 0.00000 0.00000 0.00000 -0.00645 0.00540
43 4 C 1S 0.00000 0.00000 0.00000 0.03537 0.03462
44 2S 0.00000 0.00000 0.00000 -0.03052 -0.01792
45 3S 0.00000 0.00000 0.00000 -0.58312 -1.03534
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.09440 0.15957
48 4PZ 0.00000 0.00000 0.31300 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.28146 0.67439
51 5PZ 0.00000 0.00000 0.58380 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.00000 0.00534 0.00936
53 6D+1 0.03025 -0.03929 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 -0.01131 0.00000 0.00000
55 6D+2 0.00000 0.00000 0.00000 -0.00745 0.00963
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 0.00000 0.00000 0.03537 0.01731
58 2S 0.00000 0.00000 0.00000 -0.03052 -0.00896
59 3S 0.00000 0.00000 0.00000 -0.58312 -0.51767
60 4PX 0.00000 0.00000 0.00000 0.08175 0.06625
61 4PY 0.00000 0.00000 0.00000 0.04720 0.04483
62 4PZ -0.27778 0.27107 -0.15650 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 0.24375 0.37575
64 5PY 0.00000 0.00000 0.00000 0.14073 0.02357
65 5PZ -0.22392 0.50559 -0.29190 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00534 0.00468
67 6D+1 -0.00199 0.00134 0.02191 0.00000 0.00000
68 6D-1 -0.01862 -0.02191 -0.02664 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00372 -0.00027
70 6D-2 0.00000 0.00000 0.00000 0.00645 -0.00540
71 6 C 1S 0.00000 0.00000 0.00000 0.03537 -0.01731
72 2S 0.00000 0.00000 0.00000 -0.03052 0.00896
73 3S 0.00000 0.00000 0.00000 -0.58312 0.51767
74 4PX 0.00000 0.00000 0.00000 0.08175 -0.06625
75 4PY 0.00000 0.00000 0.00000 -0.04720 0.04483
76 4PZ -0.27778 -0.27107 -0.15650 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.24375 -0.37575
78 5PY 0.00000 0.00000 0.00000 -0.14073 0.02357
79 5PZ -0.22392 -0.50559 -0.29190 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00534 -0.00468
81 6D+1 -0.00199 -0.00134 0.02191 0.00000 0.00000
82 6D-1 0.01862 -0.02191 0.02664 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00372 0.00027
84 6D-2 0.00000 0.00000 0.00000 -0.00645 -0.00540
85 7 H 1S 0.00000 0.00000 0.00000 0.02915 -0.00180
86 2S 0.00000 0.00000 0.00000 0.76190 -0.66488
87 3PX 0.00000 0.00000 0.00000 -0.00706 0.00817
88 3PY 0.00000 0.00000 0.00000 -0.00407 0.00741
89 3PZ 0.01048 0.01456 -0.00841 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.02915 0.00180
91 2S 0.00000 0.00000 0.00000 0.76190 0.66488
92 3PX 0.00000 0.00000 0.00000 -0.00706 -0.00817
93 3PY 0.00000 0.00000 0.00000 0.00407 0.00741
94 3PZ 0.01048 -0.01456 -0.00841 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.02915 0.00361
96 2S 0.00000 0.00000 0.00000 0.76190 1.32976
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00815 0.02156
99 3PZ 0.00000 0.00000 0.01682 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.02915 0.00180
101 2S 0.00000 0.00000 0.00000 0.76190 0.66488
102 3PX 0.00000 0.00000 0.00000 0.00706 0.00817
103 3PY 0.00000 0.00000 0.00000 0.00407 0.00741
104 3PZ -0.01048 0.01456 -0.00841 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.00000 0.02915 -0.00180
106 2S 0.00000 0.00000 0.00000 0.76190 -0.66488
107 3PX 0.00000 0.00000 0.00000 0.00706 -0.00817
108 3PY 0.00000 0.00000 0.00000 -0.00407 0.00741
109 3PZ -0.01048 -0.01456 -0.00841 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 0.00000 0.02915 -0.00361
111 2S 0.00000 0.00000 0.00000 0.76190 -1.32976
112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
113 3PY 0.00000 0.00000 0.00000 -0.00815 0.02156
114 3PZ 0.00000 0.00000 0.01682 0.00000 0.00000
26 27 28 29 30
(E1U)--V (E2G)--V (E2G)--V (B1U)--V (B2G)--V
Eigenvalues -- 0.22026 0.25610 0.25610 0.27326 0.35200
1 1 C 1S 0.00000 0.05588 0.00000 -0.02683 0.00000
2 2S 0.00000 -0.07449 0.00000 0.12502 0.00000
3 3S 0.00000 -0.99529 0.00000 -1.16993 0.00000
4 4PX -0.00658 0.00000 0.03592 0.00000 0.00000
5 4PY 0.00000 -0.09332 0.00000 0.05707 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.23436
7 5PX 0.19336 0.00000 0.22089 0.00000 0.00000
8 5PY 0.00000 -0.96700 0.00000 1.80023 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.74806
10 6D 0 0.00000 0.00553 0.00000 0.02792 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01636
13 6D+2 0.00000 0.01630 0.00000 -0.01225 0.00000
14 6D-2 -0.00285 0.00000 0.01105 0.00000 0.00000
15 2 C 1S 0.02998 -0.02794 0.04840 0.02683 0.00000
16 2S -0.01552 0.03724 -0.06451 -0.12502 0.00000
17 3S -0.89663 0.49765 -0.86195 1.16993 0.00000
18 4PX -0.12132 0.02485 -0.07897 -0.04942 0.00000
19 4PY -0.06625 0.05027 -0.02485 -0.02853 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23436
21 5PX -0.45745 0.32307 -0.78047 -1.55904 0.00000
22 5PY -0.37575 0.40741 -0.32307 -0.90011 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.74806
24 6D 0 0.00811 -0.00277 0.00479 -0.02792 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01416
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
27 6D+2 -0.00540 -0.00421 -0.01184 -0.00613 0.00000
28 6D-2 -0.00651 0.01184 -0.00947 -0.01061 0.00000
29 3 C 1S 0.02998 -0.02794 -0.04840 -0.02683 0.00000
30 2S -0.01552 0.03724 0.06451 0.12502 0.00000
31 3S -0.89663 0.49765 0.86195 -1.16993 0.00000
32 4PX -0.12132 0.02485 0.07897 0.04942 0.00000
33 4PY 0.06625 -0.05027 -0.02485 -0.02853 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.23436
35 5PX -0.45745 0.32307 0.78047 1.55904 0.00000
36 5PY 0.37575 -0.40741 -0.32307 -0.90011 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.74806
38 6D 0 0.00811 -0.00277 -0.00479 0.02792 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.01416
40 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
41 6D+2 -0.00540 -0.00421 0.01184 0.00613 0.00000
42 6D-2 0.00651 -0.01184 -0.00947 -0.01061 0.00000
43 4 C 1S 0.00000 0.05588 0.00000 0.02683 0.00000
44 2S 0.00000 -0.07449 0.00000 -0.12502 0.00000
45 3S 0.00000 -0.99529 0.00000 1.16993 0.00000
46 4PX -0.00658 0.00000 -0.03592 0.00000 0.00000
47 4PY 0.00000 0.09332 0.00000 0.05707 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23436
49 5PX 0.19336 0.00000 -0.22089 0.00000 0.00000
50 5PY 0.00000 0.96700 0.00000 1.80023 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 -0.74806
52 6D 0 0.00000 0.00553 0.00000 -0.02792 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.01636
55 6D+2 0.00000 0.01630 0.00000 0.01225 0.00000
56 6D-2 0.00285 0.00000 0.01105 0.00000 0.00000
57 5 C 1S -0.02998 -0.02794 0.04840 -0.02683 0.00000
58 2S 0.01552 0.03724 -0.06451 0.12502 0.00000
59 3S 0.89663 0.49765 -0.86195 -1.16993 0.00000
60 4PX -0.12132 -0.02485 0.07897 -0.04942 0.00000
61 4PY -0.06625 -0.05027 0.02485 -0.02853 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.23436
63 5PX -0.45745 -0.32307 0.78047 -1.55904 0.00000
64 5PY -0.37575 -0.40741 0.32307 -0.90011 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.74806
66 6D 0 -0.00811 -0.00277 0.00479 0.02792 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01416
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
69 6D+2 0.00540 -0.00421 -0.01184 0.00613 0.00000
70 6D-2 0.00651 0.01184 -0.00947 0.01061 0.00000
71 6 C 1S -0.02998 -0.02794 -0.04840 0.02683 0.00000
72 2S 0.01552 0.03724 0.06451 -0.12502 0.00000
73 3S 0.89663 0.49765 0.86195 1.16993 0.00000
74 4PX -0.12132 -0.02485 -0.07897 0.04942 0.00000
75 4PY 0.06625 0.05027 0.02485 -0.02853 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23436
77 5PX -0.45745 -0.32307 -0.78047 1.55904 0.00000
78 5PY 0.37575 0.40741 0.32307 -0.90011 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 -0.74806
80 6D 0 -0.00811 -0.00277 -0.00479 -0.02792 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.01416
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
83 6D+2 0.00540 -0.00421 0.01184 -0.00613 0.00000
84 6D-2 -0.00651 -0.01184 -0.00947 0.01061 0.00000
85 7 H 1S 0.00312 0.00024 -0.00042 0.03693 0.00000
86 2S 1.15160 -0.78899 1.36657 1.53047 0.00000
87 3PX -0.01684 0.00622 -0.01782 0.00109 0.00000
88 3PY -0.00817 0.01065 -0.00622 0.00063 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01995
90 8 H 1S 0.00312 0.00024 0.00042 -0.03693 0.00000
91 2S 1.15160 -0.78899 -1.36657 -1.53047 0.00000
92 3PX -0.01684 0.00622 0.01782 -0.00109 0.00000
93 3PY 0.00817 -0.01065 -0.00622 0.00063 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.01995
95 9 H 1S 0.00000 -0.00048 0.00000 0.03693 0.00000
96 2S 0.00000 1.57798 0.00000 1.53047 0.00000
97 3PX -0.00269 0.00000 -0.00706 0.00000 0.00000
98 3PY 0.00000 0.02141 0.00000 -0.00125 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01995
100 10 H 1S -0.00312 0.00024 -0.00042 -0.03693 0.00000
101 2S -1.15160 -0.78899 1.36657 -1.53047 0.00000
102 3PX -0.01684 -0.00622 0.01782 0.00109 0.00000
103 3PY -0.00817 -0.01065 0.00622 0.00063 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.01995
105 11 H 1S -0.00312 0.00024 0.00042 0.03693 0.00000
106 2S -1.15160 -0.78899 -1.36657 1.53047 0.00000
107 3PX -0.01684 -0.00622 -0.01782 -0.00109 0.00000
108 3PY 0.00817 0.01065 0.00622 0.00063 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01995
110 12 H 1S 0.00000 -0.00048 0.00000 -0.03693 0.00000
111 2S 0.00000 1.57798 0.00000 -1.53047 0.00000
112 3PX -0.00269 0.00000 0.00706 0.00000 0.00000
113 3PY 0.00000 -0.02141 0.00000 -0.00125 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.01995
31 32 33 34 35
(E2G)--V (E2G)--V (E1U)--V (E1U)--V (B2U)--V
Eigenvalues -- 0.43831 0.43831 0.47077 0.47077 0.58477
1 1 C 1S -0.07964 0.00000 -0.03803 0.00000 0.00000
2 2S 0.05306 0.00000 0.03533 0.00000 0.00000
3 3S 2.81236 0.00000 2.18922 0.00000 0.00000
4 4PX 0.00000 -0.00300 0.00000 0.19465 -0.29136
5 4PY -0.15900 0.00000 -0.10008 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -1.13900 0.00000 2.32394 0.47901
8 5PY -1.77546 0.00000 -0.28386 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.02843 0.00000 -0.02133 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.01700 0.00000 -0.05305 0.00000 0.00000
14 6D-2 0.00000 -0.01472 0.00000 0.01281 0.03912
15 2 C 1S 0.03982 -0.06897 -0.01902 0.03294 0.00000
16 2S -0.02653 0.04595 0.01767 -0.03060 0.00000
17 3S -1.40618 2.43557 1.09461 -1.89592 0.00000
18 4PX 0.07015 -0.11850 0.04095 0.12373 0.14568
19 4PY 0.03750 -0.07015 -0.17101 -0.04095 -0.25232
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 1.26200 -1.04684 0.88338 0.79388 -0.23950
22 5PY -0.41039 -1.26200 -1.81392 -0.88338 0.41483
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.01422 -0.02462 -0.01067 0.01847 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.01529 -0.00099 0.02287 -0.01742 -0.03388
28 6D-2 0.00099 -0.01643 0.01742 -0.04299 0.01956
29 3 C 1S 0.03982 0.06897 0.01902 0.03294 0.00000
30 2S -0.02653 -0.04595 -0.01767 -0.03060 0.00000
31 3S -1.40618 -2.43557 -1.09461 -1.89592 0.00000
32 4PX 0.07015 0.11850 -0.04095 0.12373 0.14568
33 4PY -0.03750 -0.07015 -0.17101 0.04095 0.25232
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 1.26200 1.04684 -0.88338 0.79388 -0.23950
36 5PY 0.41039 -1.26200 -1.81392 0.88338 -0.41483
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.01422 0.02462 0.01067 0.01847 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.01529 0.00099 -0.02287 -0.01742 -0.03388
42 6D-2 -0.00099 -0.01643 0.01742 0.04299 -0.01956
43 4 C 1S -0.07964 0.00000 0.03803 0.00000 0.00000
44 2S 0.05306 0.00000 -0.03533 0.00000 0.00000
45 3S 2.81236 0.00000 -2.18922 0.00000 0.00000
46 4PX 0.00000 0.00300 0.00000 0.19465 -0.29136
47 4PY 0.15900 0.00000 -0.10008 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 1.13900 0.00000 2.32394 0.47901
50 5PY 1.77546 0.00000 -0.28386 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.02843 0.00000 0.02133 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.01700 0.00000 0.05305 0.00000 0.00000
56 6D-2 0.00000 -0.01472 0.00000 -0.01281 -0.03912
57 5 C 1S 0.03982 -0.06897 0.01902 -0.03294 0.00000
58 2S -0.02653 0.04595 -0.01767 0.03060 0.00000
59 3S -1.40618 2.43557 -1.09461 1.89592 0.00000
60 4PX -0.07015 0.11850 0.04095 0.12373 0.14568
61 4PY -0.03750 0.07015 -0.17101 -0.04095 -0.25232
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -1.26200 1.04684 0.88338 0.79388 -0.23950
64 5PY 0.41039 1.26200 -1.81392 -0.88338 0.41483
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.01422 -0.02462 0.01067 -0.01847 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.01529 -0.00099 -0.02287 0.01742 0.03388
70 6D-2 0.00099 -0.01643 -0.01742 0.04299 -0.01956
71 6 C 1S 0.03982 0.06897 -0.01902 -0.03294 0.00000
72 2S -0.02653 -0.04595 0.01767 0.03060 0.00000
73 3S -1.40618 -2.43557 1.09461 1.89592 0.00000
74 4PX -0.07015 -0.11850 -0.04095 0.12373 0.14568
75 4PY 0.03750 0.07015 -0.17101 0.04095 0.25232
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -1.26200 -1.04684 -0.88338 0.79388 -0.23950
78 5PY -0.41039 1.26200 -1.81392 0.88338 -0.41483
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.01422 0.02462 -0.01067 -0.01847 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.01529 0.00099 0.02287 0.01742 0.03388
84 6D-2 -0.00099 -0.01643 -0.01742 -0.04299 0.01956
85 7 H 1S -0.00920 0.01594 0.09749 -0.16887 0.00000
86 2S -0.50770 0.87936 0.02978 -0.05159 0.00000
87 3PX 0.00916 0.00662 0.01863 -0.02128 -0.01794
88 3PY -0.01720 -0.00916 -0.00023 -0.01863 0.03108
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00920 -0.01594 -0.09749 -0.16887 0.00000
91 2S -0.50770 -0.87936 -0.02978 -0.05159 0.00000
92 3PX 0.00916 -0.00662 -0.01863 -0.02128 -0.01794
93 3PY 0.01720 -0.00916 -0.00023 0.01863 -0.03108
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.01840 0.00000 -0.19499 0.00000 0.00000
96 2S 1.01539 0.00000 -0.05957 0.00000 0.00000
97 3PX 0.00000 0.02249 0.00000 0.01098 0.03588
98 3PY -0.00133 0.00000 0.03203 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00920 0.01594 -0.09749 0.16887 0.00000
101 2S -0.50770 0.87936 -0.02978 0.05159 0.00000
102 3PX -0.00916 -0.00662 0.01863 -0.02128 -0.01794
103 3PY 0.01720 0.00916 -0.00023 -0.01863 0.03108
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.00920 -0.01594 0.09749 0.16887 0.00000
106 2S -0.50770 -0.87936 0.02978 0.05159 0.00000
107 3PX -0.00916 0.00662 -0.01863 -0.02128 -0.01794
108 3PY -0.01720 0.00916 -0.00023 0.01863 -0.03108
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.01840 0.00000 0.19499 0.00000 0.00000
111 2S 1.01539 0.00000 0.05957 0.00000 0.00000
112 3PX 0.00000 -0.02249 0.00000 0.01098 0.03588
113 3PY 0.00133 0.00000 0.03203 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(A1G)--V (B1U)--V (A2U)--V (A1G)--V (E1G)--V
Eigenvalues -- 0.59019 0.67626 0.68018 0.71289 0.73158
1 1 C 1S 0.01306 -0.10878 0.00000 0.00073 0.00000
2 2S -0.00268 0.08243 0.00000 0.46289 0.00000
3 3S 0.02547 4.83693 0.00000 -0.35707 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00380 -0.01500 0.00000 -0.20325 0.00000
6 4PZ 0.00000 0.00000 0.39728 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.04446 -3.42683 0.00000 0.14480 0.00000
9 5PZ 0.00000 0.00000 -0.28582 0.00000 0.00000
10 6D 0 -0.07911 0.00022 0.00000 -0.09710 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08661
12 6D-1 0.00000 0.00000 -0.05214 0.00000 0.00000
13 6D+2 -0.12059 0.02911 0.00000 0.02026 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01306 0.10878 0.00000 0.00073 0.00000
16 2S -0.00268 -0.08243 0.00000 0.46289 0.00000
17 3S 0.02547 -4.83693 0.00000 -0.35707 0.00000
18 4PX -0.00329 0.01299 0.00000 -0.17602 0.00000
19 4PY -0.00190 0.00750 0.00000 -0.10163 0.00000
20 4PZ 0.00000 0.00000 0.39728 0.00000 -0.47211
21 5PX -0.03851 2.96772 0.00000 0.12540 0.00000
22 5PY -0.02223 1.71342 0.00000 0.07240 0.00000
23 5PZ 0.00000 0.00000 -0.28582 0.00000 0.49817
24 6D 0 -0.07911 -0.00022 0.00000 -0.09710 0.00000
25 6D+1 0.00000 0.00000 -0.04515 0.00000 0.04884
26 6D-1 0.00000 0.00000 -0.02607 0.00000 0.07820
27 6D+2 0.06030 0.01455 0.00000 -0.01013 0.00000
28 6D-2 0.10443 0.02521 0.00000 -0.01754 0.00000
29 3 C 1S 0.01306 -0.10878 0.00000 0.00073 0.00000
30 2S -0.00268 0.08243 0.00000 0.46289 0.00000
31 3S 0.02547 4.83693 0.00000 -0.35707 0.00000
32 4PX -0.00329 -0.01299 0.00000 -0.17602 0.00000
33 4PY 0.00190 0.00750 0.00000 0.10163 0.00000
34 4PZ 0.00000 0.00000 0.39728 0.00000 -0.47211
35 5PX -0.03851 -2.96772 0.00000 0.12540 0.00000
36 5PY 0.02223 1.71342 0.00000 -0.07240 0.00000
37 5PZ 0.00000 0.00000 -0.28582 0.00000 0.49817
38 6D 0 -0.07911 0.00022 0.00000 -0.09710 0.00000
39 6D+1 0.00000 0.00000 -0.04515 0.00000 0.04884
40 6D-1 0.00000 0.00000 0.02607 0.00000 -0.07820
41 6D+2 0.06030 -0.01455 0.00000 -0.01013 0.00000
42 6D-2 -0.10443 0.02521 0.00000 0.01754 0.00000
43 4 C 1S 0.01306 0.10878 0.00000 0.00073 0.00000
44 2S -0.00268 -0.08243 0.00000 0.46289 0.00000
45 3S 0.02547 -4.83693 0.00000 -0.35707 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00380 -0.01500 0.00000 0.20325 0.00000
48 4PZ 0.00000 0.00000 0.39728 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.04446 -3.42683 0.00000 -0.14480 0.00000
51 5PZ 0.00000 0.00000 -0.28582 0.00000 0.00000
52 6D 0 -0.07911 -0.00022 0.00000 -0.09710 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08661
54 6D-1 0.00000 0.00000 0.05214 0.00000 0.00000
55 6D+2 -0.12059 -0.02911 0.00000 0.02026 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.01306 -0.10878 0.00000 0.00073 0.00000
58 2S -0.00268 0.08243 0.00000 0.46289 0.00000
59 3S 0.02547 4.83693 0.00000 -0.35707 0.00000
60 4PX 0.00329 0.01299 0.00000 0.17602 0.00000
61 4PY 0.00190 0.00750 0.00000 0.10163 0.00000
62 4PZ 0.00000 0.00000 0.39728 0.00000 0.47211
63 5PX 0.03851 2.96772 0.00000 -0.12540 0.00000
64 5PY 0.02223 1.71342 0.00000 -0.07240 0.00000
65 5PZ 0.00000 0.00000 -0.28582 0.00000 -0.49817
66 6D 0 -0.07911 0.00022 0.00000 -0.09710 0.00000
67 6D+1 0.00000 0.00000 0.04515 0.00000 0.04884
68 6D-1 0.00000 0.00000 0.02607 0.00000 0.07820
69 6D+2 0.06030 -0.01455 0.00000 -0.01013 0.00000
70 6D-2 0.10443 -0.02521 0.00000 -0.01754 0.00000
71 6 C 1S 0.01306 0.10878 0.00000 0.00073 0.00000
72 2S -0.00268 -0.08243 0.00000 0.46289 0.00000
73 3S 0.02547 -4.83693 0.00000 -0.35707 0.00000
74 4PX 0.00329 -0.01299 0.00000 0.17602 0.00000
75 4PY -0.00190 0.00750 0.00000 -0.10163 0.00000
76 4PZ 0.00000 0.00000 0.39728 0.00000 0.47211
77 5PX 0.03851 -2.96772 0.00000 -0.12540 0.00000
78 5PY -0.02223 1.71342 0.00000 0.07240 0.00000
79 5PZ 0.00000 0.00000 -0.28582 0.00000 -0.49817
80 6D 0 -0.07911 -0.00022 0.00000 -0.09710 0.00000
81 6D+1 0.00000 0.00000 0.04515 0.00000 0.04884
82 6D-1 0.00000 0.00000 -0.02607 0.00000 -0.07820
83 6D+2 0.06030 0.01455 0.00000 -0.01013 0.00000
84 6D-2 -0.10443 -0.02521 0.00000 0.01754 0.00000
85 7 H 1S 0.37989 0.17050 0.00000 0.00557 0.00000
86 2S -0.29278 -1.36762 0.00000 0.08117 0.00000
87 3PX 0.06221 0.03721 0.00000 0.01557 0.00000
88 3PY 0.03592 0.02148 0.00000 0.00899 0.00000
89 3PZ 0.00000 0.00000 0.01239 0.00000 0.00262
90 8 H 1S 0.37989 -0.17050 0.00000 0.00557 0.00000
91 2S -0.29278 1.36762 0.00000 0.08117 0.00000
92 3PX 0.06221 -0.03721 0.00000 0.01557 0.00000
93 3PY -0.03592 0.02148 0.00000 -0.00899 0.00000
94 3PZ 0.00000 0.00000 0.01239 0.00000 0.00262
95 9 H 1S 0.37989 0.17050 0.00000 0.00557 0.00000
96 2S -0.29278 -1.36762 0.00000 0.08117 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.07183 -0.04297 0.00000 -0.01798 0.00000
99 3PZ 0.00000 0.00000 0.01239 0.00000 0.00000
100 10 H 1S 0.37989 -0.17050 0.00000 0.00557 0.00000
101 2S -0.29278 1.36762 0.00000 0.08117 0.00000
102 3PX -0.06221 0.03721 0.00000 -0.01557 0.00000
103 3PY -0.03592 0.02148 0.00000 -0.00899 0.00000
104 3PZ 0.00000 0.00000 0.01239 0.00000 -0.00262
105 11 H 1S 0.37989 0.17050 0.00000 0.00557 0.00000
106 2S -0.29278 -1.36762 0.00000 0.08117 0.00000
107 3PX -0.06221 -0.03721 0.00000 -0.01557 0.00000
108 3PY 0.03592 0.02148 0.00000 0.00899 0.00000
109 3PZ 0.00000 0.00000 0.01239 0.00000 -0.00262
110 12 H 1S 0.37989 -0.17050 0.00000 0.00557 0.00000
111 2S -0.29278 1.36762 0.00000 0.08117 0.00000
112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
113 3PY 0.07183 -0.04297 0.00000 0.01798 0.00000
114 3PZ 0.00000 0.00000 0.01239 0.00000 0.00000
41 42 43 44 45
(E1G)--V (E1U)--V (E1U)--V (A2G)--V (E2G)--V
Eigenvalues -- 0.73158 0.74160 0.74160 0.74484 0.74520
1 1 C 1S 0.00000 0.00000 -0.05116 0.00000 0.00000
2 2S 0.00000 0.00000 -0.26991 0.00000 0.00000
3 3S 0.00000 0.00000 0.58629 0.00000 0.00000
4 4PX 0.00000 -0.34845 0.00000 0.19448 -0.42631
5 4PY 0.00000 0.00000 0.22650 0.00000 0.00000
6 4PZ -0.54515 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -0.24160 0.00000 5.34289 0.48850
8 5PY 0.00000 0.00000 -0.50733 0.00000 0.00000
9 5PZ 0.57523 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.16541 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.09399 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.05526 0.00000 0.00000
14 6D-2 0.00000 -0.01579 0.00000 -0.02044 -0.05530
15 2 C 1S 0.00000 -0.04431 -0.02558 0.00000 -0.06412
16 2S 0.00000 -0.23375 -0.13495 0.00000 0.10857
17 3S 0.00000 0.50775 0.29315 0.00000 -0.08016
18 4PX 0.00000 0.08276 0.24896 0.09724 0.10072
19 4PY 0.00000 0.24896 -0.20472 -0.16843 -0.18798
20 4PZ -0.27258 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 -0.44089 -0.11506 2.67144 -0.41370
22 5PY 0.00000 -0.11506 -0.30803 -4.62708 0.04319
23 5PZ 0.28762 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.14325 0.08271 0.00000 0.13510
25 6D+1 0.07820 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.04146 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 -0.03077 -0.00197 -0.01770 0.04356
28 6D-2 0.00000 -0.03750 -0.03077 0.01022 0.02015
29 3 C 1S 0.00000 -0.04431 0.02558 0.00000 0.06412
30 2S 0.00000 -0.23375 0.13495 0.00000 -0.10857
31 3S 0.00000 0.50775 -0.29315 0.00000 0.08016
32 4PX 0.00000 0.08276 -0.24896 -0.09724 -0.10072
33 4PY 0.00000 -0.24896 -0.20472 -0.16843 -0.18798
34 4PZ 0.27258 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 -0.44089 0.11506 -2.67144 0.41370
36 5PY 0.00000 0.11506 -0.30803 -4.62708 0.04319
37 5PZ -0.28762 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.14325 -0.08271 0.00000 -0.13510
39 6D+1 -0.07820 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.04146 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 -0.03077 0.00197 0.01770 -0.04356
42 6D-2 0.00000 0.03750 -0.03077 0.01022 0.02015
43 4 C 1S 0.00000 0.00000 0.05116 0.00000 0.00000
44 2S 0.00000 0.00000 0.26991 0.00000 0.00000
45 3S 0.00000 0.00000 -0.58629 0.00000 0.00000
46 4PX 0.00000 -0.34845 0.00000 -0.19448 0.42631
47 4PY 0.00000 0.00000 0.22650 0.00000 0.00000
48 4PZ 0.54515 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 -0.24160 0.00000 -5.34289 -0.48850
50 5PY 0.00000 0.00000 -0.50733 0.00000 0.00000
51 5PZ -0.57523 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.00000 -0.16541 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.09399 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00000 0.00000 -0.05526 0.00000 0.00000
56 6D-2 0.00000 0.01579 0.00000 -0.02044 -0.05530
57 5 C 1S 0.00000 0.04431 0.02558 0.00000 -0.06412
58 2S 0.00000 0.23375 0.13495 0.00000 0.10857
59 3S 0.00000 -0.50775 -0.29315 0.00000 -0.08016
60 4PX 0.00000 0.08276 0.24896 -0.09724 -0.10072
61 4PY 0.00000 0.24896 -0.20472 0.16843 0.18798
62 4PZ 0.27258 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 -0.44089 -0.11506 -2.67144 0.41370
64 5PY 0.00000 -0.11506 -0.30803 4.62708 -0.04319
65 5PZ -0.28762 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 -0.14325 -0.08271 0.00000 0.13510
67 6D+1 0.07820 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.04146 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.03077 0.00197 -0.01770 0.04356
70 6D-2 0.00000 0.03750 0.03077 0.01022 0.02015
71 6 C 1S 0.00000 0.04431 -0.02558 0.00000 0.06412
72 2S 0.00000 0.23375 -0.13495 0.00000 -0.10857
73 3S 0.00000 -0.50775 0.29315 0.00000 0.08016
74 4PX 0.00000 0.08276 -0.24896 0.09724 0.10072
75 4PY 0.00000 -0.24896 -0.20472 0.16843 0.18798
76 4PZ -0.27258 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 -0.44089 0.11506 2.67144 -0.41370
78 5PY 0.00000 0.11506 -0.30803 4.62708 -0.04319
79 5PZ 0.28762 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 -0.14325 0.08271 0.00000 -0.13510
81 6D+1 -0.07820 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.04146 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.03077 -0.00197 0.01770 -0.04356
84 6D-2 0.00000 -0.03750 0.03077 0.01022 0.02015
85 7 H 1S 0.00000 -0.28892 -0.16681 0.00000 -0.29247
86 2S 0.00000 0.37251 0.21507 0.00000 0.32277
87 3PX 0.00000 -0.08821 -0.02654 0.00359 -0.05990
88 3PY 0.00000 -0.02654 -0.05756 -0.00622 -0.03892
89 3PZ 0.00151 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.28892 0.16681 0.00000 0.29247
91 2S 0.00000 0.37251 -0.21507 0.00000 -0.32277
92 3PX 0.00000 -0.08821 0.02654 -0.00359 0.05990
93 3PY 0.00000 0.02654 -0.05756 -0.00622 -0.03892
94 3PZ -0.00151 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.33362 0.00000 0.00000
96 2S 0.00000 0.00000 -0.43014 0.00000 0.00000
97 3PX 0.00000 -0.04223 0.00000 -0.00719 0.00751
98 3PY 0.00000 0.00000 -0.10353 0.00000 0.00000
99 3PZ -0.00303 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.28892 0.16681 0.00000 -0.29247
101 2S 0.00000 -0.37251 -0.21507 0.00000 0.32277
102 3PX 0.00000 -0.08821 -0.02654 -0.00359 0.05990
103 3PY 0.00000 -0.02654 -0.05756 0.00622 0.03892
104 3PZ -0.00151 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.28892 -0.16681 0.00000 0.29247
106 2S 0.00000 -0.37251 0.21507 0.00000 -0.32277
107 3PX 0.00000 -0.08821 0.02654 0.00359 -0.05990
108 3PY 0.00000 0.02654 -0.05756 0.00622 0.03892
109 3PZ 0.00151 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 -0.33362 0.00000 0.00000
111 2S 0.00000 0.00000 0.43014 0.00000 0.00000
112 3PX 0.00000 -0.04223 0.00000 0.00719 -0.00751
113 3PY 0.00000 0.00000 -0.10353 0.00000 0.00000
114 3PZ 0.00303 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(E2G)--V (E2U)--V (E2U)--V (E1U)--V (E1U)--V
Eigenvalues -- 0.74520 0.82319 0.82319 0.85362 0.85362
1 1 C 1S -0.07404 0.00000 0.00000 0.00000 0.01292
2 2S 0.12536 0.00000 0.00000 0.00000 -0.29191
3 3S -0.09256 0.00000 0.00000 0.00000 -1.02903
4 4PX 0.00000 0.00000 0.00000 -0.27977 0.00000
5 4PY -0.00781 0.00000 0.00000 0.00000 -0.28267
6 4PZ 0.00000 0.00000 -0.59948 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 2.09498 0.00000
8 5PY -0.38876 0.00000 0.00000 0.00000 0.92017
9 5PZ 0.00000 0.00000 1.05740 0.00000 0.00000
10 6D 0 0.15600 0.00000 0.00000 0.00000 0.04179
11 6D+1 0.00000 -0.09942 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00022 0.00000 0.00000
13 6D+2 -0.04530 0.00000 0.00000 0.00000 -0.21921
14 6D-2 0.00000 0.00000 0.00000 -0.14593 0.00000
15 2 C 1S 0.03702 0.00000 0.00000 0.01119 0.00646
16 2S -0.06268 0.00000 0.00000 -0.25280 -0.14595
17 3S 0.04628 0.00000 0.00000 -0.89116 -0.51451
18 4PX 0.18798 0.00000 0.00000 -0.28194 -0.00125
19 4PY -0.31778 0.00000 0.00000 -0.00125 -0.28049
20 4PZ 0.00000 -0.51917 0.29974 0.00000 0.00000
21 5PX -0.04319 0.00000 0.00000 1.21387 -0.50871
22 5PY 0.46357 0.00000 0.00000 -0.50871 1.80127
23 5PZ 0.00000 0.91573 -0.52870 0.00000 0.00000
24 6D 0 -0.07800 0.00000 0.00000 0.03619 0.02089
25 6D+1 0.00000 0.02469 0.04314 0.00000 0.00000
26 6D-1 0.00000 -0.04314 -0.07451 0.00000 0.00000
27 6D+2 0.03015 0.00000 0.00000 0.03173 0.16425
28 6D-2 -0.04356 0.00000 0.00000 0.20089 0.03173
29 3 C 1S 0.03702 0.00000 0.00000 0.01119 -0.00646
30 2S -0.06268 0.00000 0.00000 -0.25280 0.14595
31 3S 0.04628 0.00000 0.00000 -0.89116 0.51451
32 4PX 0.18798 0.00000 0.00000 -0.28194 0.00125
33 4PY 0.31778 0.00000 0.00000 0.00125 -0.28049
34 4PZ 0.00000 0.51917 0.29974 0.00000 0.00000
35 5PX -0.04319 0.00000 0.00000 1.21387 0.50871
36 5PY -0.46357 0.00000 0.00000 0.50871 1.80127
37 5PZ 0.00000 -0.91573 -0.52870 0.00000 0.00000
38 6D 0 -0.07800 0.00000 0.00000 0.03619 -0.02089
39 6D+1 0.00000 -0.02469 0.04314 0.00000 0.00000
40 6D-1 0.00000 -0.04314 0.07451 0.00000 0.00000
41 6D+2 0.03015 0.00000 0.00000 0.03173 -0.16425
42 6D-2 0.04356 0.00000 0.00000 -0.20089 0.03173
43 4 C 1S -0.07404 0.00000 0.00000 0.00000 -0.01292
44 2S 0.12536 0.00000 0.00000 0.00000 0.29191
45 3S -0.09256 0.00000 0.00000 0.00000 1.02903
46 4PX 0.00000 0.00000 0.00000 -0.27977 0.00000
47 4PY 0.00781 0.00000 0.00000 0.00000 -0.28267
48 4PZ 0.00000 0.00000 -0.59948 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 2.09498 0.00000
50 5PY 0.38876 0.00000 0.00000 0.00000 0.92017
51 5PZ 0.00000 0.00000 1.05740 0.00000 0.00000
52 6D 0 0.15600 0.00000 0.00000 0.00000 -0.04179
53 6D+1 0.00000 0.09942 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00022 0.00000 0.00000
55 6D+2 -0.04530 0.00000 0.00000 0.00000 0.21921
56 6D-2 0.00000 0.00000 0.00000 0.14593 0.00000
57 5 C 1S 0.03702 0.00000 0.00000 -0.01119 -0.00646
58 2S -0.06268 0.00000 0.00000 0.25280 0.14595
59 3S 0.04628 0.00000 0.00000 0.89116 0.51451
60 4PX -0.18798 0.00000 0.00000 -0.28194 -0.00125
61 4PY 0.31778 0.00000 0.00000 -0.00125 -0.28049
62 4PZ 0.00000 -0.51917 0.29974 0.00000 0.00000
63 5PX 0.04319 0.00000 0.00000 1.21387 -0.50871
64 5PY -0.46357 0.00000 0.00000 -0.50871 1.80127
65 5PZ 0.00000 0.91573 -0.52870 0.00000 0.00000
66 6D 0 -0.07800 0.00000 0.00000 -0.03619 -0.02089
67 6D+1 0.00000 -0.02469 -0.04314 0.00000 0.00000
68 6D-1 0.00000 0.04314 0.07451 0.00000 0.00000
69 6D+2 0.03015 0.00000 0.00000 -0.03173 -0.16425
70 6D-2 -0.04356 0.00000 0.00000 -0.20089 -0.03173
71 6 C 1S 0.03702 0.00000 0.00000 -0.01119 0.00646
72 2S -0.06268 0.00000 0.00000 0.25280 -0.14595
73 3S 0.04628 0.00000 0.00000 0.89116 -0.51451
74 4PX -0.18798 0.00000 0.00000 -0.28194 0.00125
75 4PY -0.31778 0.00000 0.00000 0.00125 -0.28049
76 4PZ 0.00000 0.51917 0.29974 0.00000 0.00000
77 5PX 0.04319 0.00000 0.00000 1.21387 0.50871
78 5PY 0.46357 0.00000 0.00000 0.50871 1.80127
79 5PZ 0.00000 -0.91573 -0.52870 0.00000 0.00000
80 6D 0 -0.07800 0.00000 0.00000 -0.03619 0.02089
81 6D+1 0.00000 0.02469 -0.04314 0.00000 0.00000
82 6D-1 0.00000 0.04314 -0.07451 0.00000 0.00000
83 6D+2 0.03015 0.00000 0.00000 -0.03173 0.16425
84 6D-2 0.04356 0.00000 0.00000 0.20089 -0.03173
85 7 H 1S 0.16886 0.00000 0.00000 0.10640 0.06143
86 2S -0.18635 0.00000 0.00000 -0.91742 -0.52967
87 3PX 0.03892 0.00000 0.00000 0.09652 0.05520
88 3PY 0.01496 0.00000 0.00000 0.05520 0.03278
89 3PZ 0.00000 0.00250 -0.00144 0.00000 0.00000
90 8 H 1S 0.16886 0.00000 0.00000 0.10640 -0.06143
91 2S -0.18635 0.00000 0.00000 -0.91742 0.52967
92 3PX 0.03892 0.00000 0.00000 0.09652 -0.05520
93 3PY -0.01496 0.00000 0.00000 -0.05520 0.03278
94 3PZ 0.00000 -0.00250 -0.00144 0.00000 0.00000
95 9 H 1S -0.33772 0.00000 0.00000 0.00000 -0.12286
96 2S 0.37270 0.00000 0.00000 0.00000 1.05935
97 3PX 0.00000 0.00000 0.00000 0.00091 0.00000
98 3PY 0.08237 0.00000 0.00000 0.00000 0.12839
99 3PZ 0.00000 0.00000 0.00288 0.00000 0.00000
100 10 H 1S 0.16886 0.00000 0.00000 -0.10640 -0.06143
101 2S -0.18635 0.00000 0.00000 0.91742 0.52967
102 3PX -0.03892 0.00000 0.00000 0.09652 0.05520
103 3PY -0.01496 0.00000 0.00000 0.05520 0.03278
104 3PZ 0.00000 0.00250 -0.00144 0.00000 0.00000
105 11 H 1S 0.16886 0.00000 0.00000 -0.10640 0.06143
106 2S -0.18635 0.00000 0.00000 0.91742 -0.52967
107 3PX -0.03892 0.00000 0.00000 0.09652 -0.05520
108 3PY 0.01496 0.00000 0.00000 -0.05520 0.03278
109 3PZ 0.00000 -0.00250 -0.00144 0.00000 0.00000
110 12 H 1S -0.33772 0.00000 0.00000 0.00000 0.12286
111 2S 0.37270 0.00000 0.00000 0.00000 -1.05935
112 3PX 0.00000 0.00000 0.00000 0.00091 0.00000
113 3PY -0.08237 0.00000 0.00000 0.00000 0.12839
114 3PZ 0.00000 0.00000 0.00288 0.00000 0.00000
51 52 53 54 55
(E2G)--V (E2G)--V (B2G)--V (B1U)--V (A1G)--V
Eigenvalues -- 0.89030 0.89030 0.91105 0.99013 0.99844
1 1 C 1S 0.00000 0.01155 0.00000 -0.01780 -0.00648
2 2S 0.00000 0.00390 0.00000 0.05881 -0.42539
3 3S 0.00000 -1.52084 0.00000 -2.32350 1.08425
4 4PX -0.10073 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.53030 0.00000 -0.44061 -0.30537
6 4PZ 0.00000 0.00000 -0.45549 0.00000 0.00000
7 5PX 0.50092 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 2.34308 0.00000 2.79983 0.64918
9 5PZ 0.00000 0.00000 1.18858 0.00000 0.00000
10 6D 0 0.00000 0.05654 0.00000 0.10664 -0.01659
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.04489 0.00000 0.00000
13 6D+2 0.00000 -0.14079 0.00000 -0.00861 -0.10724
14 6D-2 -0.14993 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01000 -0.00577 0.00000 0.01780 -0.00648
16 2S 0.00338 -0.00195 0.00000 -0.05881 -0.42539
17 3S -1.31709 0.76042 0.00000 2.32350 1.08425
18 4PX -0.37254 0.27324 0.00000 0.38158 -0.26446
19 4PY -0.27324 0.05703 0.00000 0.22031 -0.15269
20 4PZ 0.00000 0.00000 0.45549 0.00000 0.00000
21 5PX 1.63208 -1.23149 0.00000 -2.42472 0.56221
22 5PY 1.23149 -0.21008 0.00000 -1.39991 0.32459
23 5PZ 0.00000 0.00000 -1.18858 0.00000 0.00000
24 6D 0 0.04896 -0.02827 0.00000 -0.10664 -0.01659
25 6D+1 0.00000 0.00000 0.03888 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.02245 0.00000 0.00000
27 6D+2 0.12588 0.07725 0.00000 -0.00430 0.05362
28 6D-2 0.06811 -0.12588 0.00000 -0.00745 0.09287
29 3 C 1S -0.01000 -0.00577 0.00000 -0.01780 -0.00648
30 2S -0.00338 -0.00195 0.00000 0.05881 -0.42539
31 3S 1.31709 0.76042 0.00000 -2.32350 1.08425
32 4PX 0.37254 0.27324 0.00000 -0.38158 -0.26446
33 4PY -0.27324 -0.05703 0.00000 0.22031 0.15269
34 4PZ 0.00000 0.00000 -0.45549 0.00000 0.00000
35 5PX -1.63208 -1.23149 0.00000 2.42472 0.56221
36 5PY 1.23149 0.21008 0.00000 -1.39991 -0.32459
37 5PZ 0.00000 0.00000 1.18858 0.00000 0.00000
38 6D 0 -0.04896 -0.02827 0.00000 0.10664 -0.01659
39 6D+1 0.00000 0.00000 -0.03888 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.02245 0.00000 0.00000
41 6D+2 -0.12588 0.07725 0.00000 0.00430 0.05362
42 6D-2 0.06811 0.12588 0.00000 -0.00745 -0.09287
43 4 C 1S 0.00000 0.01155 0.00000 0.01780 -0.00648
44 2S 0.00000 0.00390 0.00000 -0.05881 -0.42539
45 3S 0.00000 -1.52084 0.00000 2.32350 1.08425
46 4PX 0.10073 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.53030 0.00000 -0.44061 0.30537
48 4PZ 0.00000 0.00000 0.45549 0.00000 0.00000
49 5PX -0.50092 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -2.34308 0.00000 2.79983 -0.64918
51 5PZ 0.00000 0.00000 -1.18858 0.00000 0.00000
52 6D 0 0.00000 0.05654 0.00000 -0.10664 -0.01659
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 -0.04489 0.00000 0.00000
55 6D+2 0.00000 -0.14079 0.00000 0.00861 -0.10724
56 6D-2 -0.14993 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.01000 -0.00577 0.00000 -0.01780 -0.00648
58 2S 0.00338 -0.00195 0.00000 0.05881 -0.42539
59 3S -1.31709 0.76042 0.00000 -2.32350 1.08425
60 4PX 0.37254 -0.27324 0.00000 0.38158 0.26446
61 4PY 0.27324 -0.05703 0.00000 0.22031 0.15269
62 4PZ 0.00000 0.00000 -0.45549 0.00000 0.00000
63 5PX -1.63208 1.23149 0.00000 -2.42472 -0.56221
64 5PY -1.23149 0.21008 0.00000 -1.39991 -0.32459
65 5PZ 0.00000 0.00000 1.18858 0.00000 0.00000
66 6D 0 0.04896 -0.02827 0.00000 0.10664 -0.01659
67 6D+1 0.00000 0.00000 0.03888 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.02245 0.00000 0.00000
69 6D+2 0.12588 0.07725 0.00000 0.00430 0.05362
70 6D-2 0.06811 -0.12588 0.00000 0.00745 0.09287
71 6 C 1S -0.01000 -0.00577 0.00000 0.01780 -0.00648
72 2S -0.00338 -0.00195 0.00000 -0.05881 -0.42539
73 3S 1.31709 0.76042 0.00000 2.32350 1.08425
74 4PX -0.37254 -0.27324 0.00000 -0.38158 0.26446
75 4PY 0.27324 0.05703 0.00000 0.22031 -0.15269
76 4PZ 0.00000 0.00000 0.45549 0.00000 0.00000
77 5PX 1.63208 1.23149 0.00000 2.42472 -0.56221
78 5PY -1.23149 -0.21008 0.00000 -1.39991 0.32459
79 5PZ 0.00000 0.00000 -1.18858 0.00000 0.00000
80 6D 0 -0.04896 -0.02827 0.00000 -0.10664 -0.01659
81 6D+1 0.00000 0.00000 -0.03888 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.02245 0.00000 0.00000
83 6D+2 -0.12588 0.07725 0.00000 -0.00430 0.05362
84 6D-2 0.06811 0.12588 0.00000 0.00745 -0.09287
85 7 H 1S 0.11189 -0.06460 0.00000 0.15978 -0.09646
86 2S -1.26289 0.72913 0.00000 1.16743 -0.76129
87 3PX 0.10709 -0.06740 0.00000 -0.05184 0.10851
88 3PY 0.06740 -0.02926 0.00000 -0.02993 0.06265
89 3PZ 0.00000 0.00000 -0.01095 0.00000 0.00000
90 8 H 1S -0.11189 -0.06460 0.00000 -0.15978 -0.09646
91 2S 1.26289 0.72913 0.00000 -1.16743 -0.76129
92 3PX -0.10709 -0.06740 0.00000 0.05184 0.10851
93 3PY 0.06740 0.02926 0.00000 -0.02993 -0.06265
94 3PZ 0.00000 0.00000 0.01095 0.00000 0.00000
95 9 H 1S 0.00000 0.12920 0.00000 0.15978 -0.09646
96 2S 0.00000 -1.45826 0.00000 1.16743 -0.76129
97 3PX -0.00965 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 -0.14600 0.00000 0.05986 -0.12530
99 3PZ 0.00000 0.00000 -0.01095 0.00000 0.00000
100 10 H 1S 0.11189 -0.06460 0.00000 -0.15978 -0.09646
101 2S -1.26289 0.72913 0.00000 -1.16743 -0.76129
102 3PX -0.10709 0.06740 0.00000 -0.05184 -0.10851
103 3PY -0.06740 0.02926 0.00000 -0.02993 -0.06265
104 3PZ 0.00000 0.00000 0.01095 0.00000 0.00000
105 11 H 1S -0.11189 -0.06460 0.00000 0.15978 -0.09646
106 2S 1.26289 0.72913 0.00000 1.16743 -0.76129
107 3PX 0.10709 0.06740 0.00000 0.05184 -0.10851
108 3PY -0.06740 -0.02926 0.00000 -0.02993 0.06265
109 3PZ 0.00000 0.00000 -0.01095 0.00000 0.00000
110 12 H 1S 0.00000 0.12920 0.00000 -0.15978 -0.09646
111 2S 0.00000 -1.45826 0.00000 -1.16743 -0.76129
112 3PX 0.00965 0.00000 0.00000 0.00000 0.00000
113 3PY 0.00000 0.14600 0.00000 0.05986 0.12530
114 3PZ 0.00000 0.00000 0.01095 0.00000 0.00000
56 57 58 59 60
(A2U)--V (E1U)--V (E1U)--V (A2G)--V (B1G)--V
Eigenvalues -- 1.04847 1.10718 1.10718 1.12799 1.15284
1 1 C 1S 0.00000 -0.01328 0.00000 0.00000 0.00000
2 2S 0.00000 -0.84882 0.00000 0.00000 0.00000
3 3S 0.00000 4.11230 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.31473 -0.46513 0.00000
5 4PY 0.00000 -0.15126 0.00000 0.00000 0.00000
6 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -3.09707 5.10018 0.00000
8 5PY 0.00000 0.41017 0.00000 0.00000 0.00000
9 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.05167 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.31495
12 6D-1 0.28645 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.06767 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.18155 -0.21839 0.00000
15 2 C 1S 0.00000 -0.00664 -0.01150 0.00000 0.00000
16 2S 0.00000 -0.42441 -0.73510 0.00000 0.00000
17 3S 0.00000 2.05615 3.56135 0.00000 0.00000
18 4PX 0.00000 -0.20178 -0.03476 -0.23256 0.00000
19 4PY 0.00000 0.19823 -0.20178 0.40281 0.00000
20 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 1.51868 -0.46664 2.55009 0.00000
22 5PY 0.00000 -2.22026 1.51868 -4.41689 0.00000
23 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.02583 0.04474 0.00000 0.00000
25 6D+1 0.24807 0.00000 0.00000 0.00000 -0.15748
26 6D-1 0.14322 0.00000 0.00000 0.00000 0.27276
27 6D+2 0.00000 -0.15308 0.04931 -0.18913 0.00000
28 6D-2 0.00000 0.04931 -0.09614 0.10920 0.00000
29 3 C 1S 0.00000 0.00664 -0.01150 0.00000 0.00000
30 2S 0.00000 0.42441 -0.73510 0.00000 0.00000
31 3S 0.00000 -2.05615 3.56135 0.00000 0.00000
32 4PX 0.00000 0.20178 -0.03476 0.23256 0.00000
33 4PY 0.00000 0.19823 0.20178 0.40281 0.00000
34 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 -1.51868 -0.46664 -2.55009 0.00000
36 5PY 0.00000 -2.22026 -1.51868 -4.41689 0.00000
37 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 -0.02583 0.04474 0.00000 0.00000
39 6D+1 0.24807 0.00000 0.00000 0.00000 -0.15748
40 6D-1 -0.14322 0.00000 0.00000 0.00000 -0.27276
41 6D+2 0.00000 0.15308 0.04931 0.18913 0.00000
42 6D-2 0.00000 0.04931 0.09614 0.10920 0.00000
43 4 C 1S 0.00000 0.01328 0.00000 0.00000 0.00000
44 2S 0.00000 0.84882 0.00000 0.00000 0.00000
45 3S 0.00000 -4.11230 0.00000 0.00000 0.00000
46 4PX 0.00000 0.00000 0.31473 0.46513 0.00000
47 4PY 0.00000 -0.15126 0.00000 0.00000 0.00000
48 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 -3.09707 -5.10018 0.00000
50 5PY 0.00000 0.41017 0.00000 0.00000 0.00000
51 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 -0.05167 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.31495
54 6D-1 -0.28645 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00000 -0.06767 0.00000 0.00000 0.00000
56 6D-2 0.00000 0.00000 -0.18155 -0.21839 0.00000
57 5 C 1S 0.00000 0.00664 0.01150 0.00000 0.00000
58 2S 0.00000 0.42441 0.73510 0.00000 0.00000
59 3S 0.00000 -2.05615 -3.56135 0.00000 0.00000
60 4PX 0.00000 -0.20178 -0.03476 0.23256 0.00000
61 4PY 0.00000 0.19823 -0.20178 -0.40281 0.00000
62 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 1.51868 -0.46664 -2.55009 0.00000
64 5PY 0.00000 -2.22026 1.51868 4.41689 0.00000
65 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 -0.02583 -0.04474 0.00000 0.00000
67 6D+1 -0.24807 0.00000 0.00000 0.00000 -0.15748
68 6D-1 -0.14322 0.00000 0.00000 0.00000 0.27276
69 6D+2 0.00000 0.15308 -0.04931 -0.18913 0.00000
70 6D-2 0.00000 -0.04931 0.09614 0.10920 0.00000
71 6 C 1S 0.00000 -0.00664 0.01150 0.00000 0.00000
72 2S 0.00000 -0.42441 0.73510 0.00000 0.00000
73 3S 0.00000 2.05615 -3.56135 0.00000 0.00000
74 4PX 0.00000 0.20178 -0.03476 -0.23256 0.00000
75 4PY 0.00000 0.19823 0.20178 -0.40281 0.00000
76 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 -1.51868 -0.46664 2.55009 0.00000
78 5PY 0.00000 -2.22026 -1.51868 4.41689 0.00000
79 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.02583 -0.04474 0.00000 0.00000
81 6D+1 -0.24807 0.00000 0.00000 0.00000 -0.15748
82 6D-1 0.14322 0.00000 0.00000 0.00000 -0.27276
83 6D+2 0.00000 -0.15308 -0.04931 0.18913 0.00000
84 6D-2 0.00000 -0.04931 -0.09614 0.10920 0.00000
85 7 H 1S 0.00000 -0.09344 -0.16184 0.00000 0.00000
86 2S 0.00000 -0.26350 -0.45639 0.00000 0.00000
87 3PX 0.00000 0.04778 0.09288 -0.02570 0.00000
88 3PY 0.00000 0.03771 0.04778 0.04451 0.00000
89 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.09344 -0.16184 0.00000 0.00000
91 2S 0.00000 0.26350 -0.45639 0.00000 0.00000
92 3PX 0.00000 -0.04778 0.09288 0.02570 0.00000
93 3PY 0.00000 0.03771 -0.04778 0.04451 0.00000
94 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.18687 0.00000 0.00000 0.00000
96 2S 0.00000 0.52699 0.00000 0.00000 0.00000
97 3PX 0.00000 0.00000 0.01012 0.05140 0.00000
98 3PY 0.00000 0.12046 0.00000 0.00000 0.00000
99 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.09344 0.16184 0.00000 0.00000
101 2S 0.00000 0.26350 0.45639 0.00000 0.00000
102 3PX 0.00000 0.04778 0.09288 0.02570 0.00000
103 3PY 0.00000 0.03771 0.04778 -0.04451 0.00000
104 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 -0.09344 0.16184 0.00000 0.00000
106 2S 0.00000 -0.26350 0.45639 0.00000 0.00000
107 3PX 0.00000 -0.04778 0.09288 -0.02570 0.00000
108 3PY 0.00000 0.03771 -0.04778 -0.04451 0.00000
109 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 -0.18687 0.00000 0.00000 0.00000
111 2S 0.00000 -0.52699 0.00000 0.00000 0.00000
112 3PX 0.00000 0.00000 0.01012 -0.05140 0.00000
113 3PY 0.00000 0.12046 0.00000 0.00000 0.00000
114 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
(E2G)--V (E2G)--V (E1G)--V (E1G)--V (E1U)--V
Eigenvalues -- 1.20436 1.20436 1.24604 1.24604 1.24710
1 1 C 1S 0.00000 -0.03643 0.00000 0.00000 -0.00841
2 2S 0.00000 -0.95467 0.00000 0.00000 0.28003
3 3S 0.00000 4.09058 0.00000 0.00000 1.47322
4 4PX 0.08308 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.07742 0.00000 0.00000 -0.34270
6 4PZ 0.00000 0.00000 0.00000 0.17377 0.00000
7 5PX -1.13492 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.52113 0.00000 0.00000 1.66931
9 5PZ 0.00000 0.00000 0.00000 -0.19948 0.00000
10 6D 0 0.00000 0.01660 0.00000 0.00000 -0.08569
11 6D+1 0.00000 0.00000 -0.00606 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.39387 0.00000
13 6D+2 0.00000 0.12053 0.00000 0.00000 0.05604
14 6D-2 0.14380 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.03155 0.01822 0.00000 0.00000 -0.00420
16 2S -0.82677 0.47733 0.00000 0.00000 0.14001
17 3S 3.54254 -2.04529 0.00000 0.00000 0.73661
18 4PX -0.07883 -0.00245 0.00000 0.00000 -0.11014
19 4PY 0.00245 0.08166 0.00000 0.00000 -0.15193
20 4PZ 0.00000 0.00000 0.15049 0.08688 0.00000
21 5PX 0.67458 0.26578 0.00000 0.00000 1.25666
22 5PY -0.26578 -0.98147 0.00000 0.00000 -0.50730
23 5PZ 0.00000 0.00000 -0.17276 -0.09974 0.00000
24 6D 0 0.01437 -0.00830 0.00000 0.00000 -0.04285
25 6D+1 0.00000 0.00000 0.29389 0.17317 0.00000
26 6D-1 0.00000 0.00000 0.17317 0.09393 0.00000
27 6D+2 -0.11446 -0.07772 0.00000 0.00000 0.07492
28 6D-2 -0.05445 0.11446 0.00000 0.00000 -0.07561
29 3 C 1S 0.03155 0.01822 0.00000 0.00000 0.00420
30 2S 0.82677 0.47733 0.00000 0.00000 -0.14001
31 3S -3.54254 -2.04529 0.00000 0.00000 -0.73661
32 4PX 0.07883 -0.00245 0.00000 0.00000 0.11014
33 4PY 0.00245 -0.08166 0.00000 0.00000 -0.15193
34 4PZ 0.00000 0.00000 0.15049 -0.08688 0.00000
35 5PX -0.67458 0.26578 0.00000 0.00000 -1.25666
36 5PY -0.26578 0.98147 0.00000 0.00000 -0.50730
37 5PZ 0.00000 0.00000 -0.17276 0.09974 0.00000
38 6D 0 -0.01437 -0.00830 0.00000 0.00000 0.04285
39 6D+1 0.00000 0.00000 0.29389 -0.17317 0.00000
40 6D-1 0.00000 0.00000 -0.17317 0.09393 0.00000
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81 6D+1 0.00000 0.00000 0.29389 -0.17317 0.00000
82 6D-1 0.00000 0.00000 -0.17317 0.09393 0.00000
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86 2S -0.56334 0.32524 0.00000 0.00000 -0.36186
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91 2S 0.56334 0.32524 0.00000 0.00000 0.36186
92 3PX -0.06489 -0.02002 0.00000 0.00000 -0.03632
93 3PY 0.02002 0.04177 0.00000 0.00000 -0.06660
94 3PZ 0.00000 0.00000 0.20684 -0.11942 0.00000
95 9 H 1S 0.00000 -0.49708 0.00000 0.00000 0.65350
96 2S 0.00000 -0.65049 0.00000 0.00000 0.72372
97 3PX 0.03021 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 -0.07645 0.00000 0.00000 -0.00370
99 3PZ 0.00000 0.00000 0.00000 -0.23884 0.00000
100 10 H 1S -0.43048 0.24854 0.00000 0.00000 0.32675
101 2S -0.56334 0.32524 0.00000 0.00000 0.36186
102 3PX -0.06489 0.02002 0.00000 0.00000 0.03632
103 3PY -0.02002 0.04177 0.00000 0.00000 -0.06660
104 3PZ 0.00000 0.00000 -0.20684 -0.11942 0.00000
105 11 H 1S 0.43048 0.24854 0.00000 0.00000 -0.32675
106 2S 0.56334 0.32524 0.00000 0.00000 -0.36186
107 3PX 0.06489 0.02002 0.00000 0.00000 -0.03632
108 3PY -0.02002 -0.04177 0.00000 0.00000 -0.06660
109 3PZ 0.00000 0.00000 -0.20684 0.11942 0.00000
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111 2S 0.00000 -0.65049 0.00000 0.00000 -0.72372
112 3PX -0.03021 0.00000 0.00000 0.00000 0.00000
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114 3PZ 0.00000 0.00000 0.00000 0.23884 0.00000
66 67 68 69 70
(E1U)--V (B1U)--V (E2U)--V (E2U)--V (A1G)--V
Eigenvalues -- 1.24710 1.31564 1.32104 1.32104 1.47222
1 1 C 1S 0.00000 0.01840 0.00000 0.00000 0.02299
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17 3S 1.27585 1.67396 0.00000 0.00000 -0.41523
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29 3 C 1S -0.00728 0.01840 0.00000 0.00000 0.02299
30 2S 0.24251 -0.38424 0.00000 0.00000 0.26506
31 3S 1.27585 -1.67396 0.00000 0.00000 -0.41523
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34 4PZ 0.00000 0.00000 0.14145 0.08167 0.00000
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53 6D+1 0.00000 0.00000 -0.35008 0.00000 0.00000
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55 6D+2 0.00000 -0.14088 0.00000 0.00000 0.15286
56 6D-2 0.11857 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00728 0.01840 0.00000 0.00000 0.02299
58 2S -0.24251 -0.38424 0.00000 0.00000 0.26506
59 3S -1.27585 -1.67396 0.00000 0.00000 -0.41523
60 4PX -0.27911 -0.15105 0.00000 0.00000 0.09792
61 4PY -0.11014 -0.08721 0.00000 0.00000 0.05653
62 4PZ 0.00000 0.00000 -0.14145 0.08167 0.00000
63 5PX 0.94377 -2.20624 0.00000 0.00000 0.15426
64 5PY 1.25666 -1.27378 0.00000 0.00000 0.08906
65 5PZ 0.00000 0.00000 0.12906 -0.07451 0.00000
66 6D 0 0.07421 0.06880 0.00000 0.00000 0.33354
67 6D+1 0.00000 0.00000 0.24620 0.05997 0.00000
68 6D-1 0.00000 0.00000 -0.05997 -0.31545 0.00000
69 6D+2 0.07561 -0.07044 0.00000 0.00000 -0.07643
70 6D-2 0.01239 -0.12201 0.00000 0.00000 -0.13238
71 6 C 1S 0.00728 -0.01840 0.00000 0.00000 0.02299
72 2S -0.24251 0.38424 0.00000 0.00000 0.26506
73 3S -1.27585 1.67396 0.00000 0.00000 -0.41523
74 4PX -0.27911 0.15105 0.00000 0.00000 0.09792
75 4PY 0.11014 -0.08721 0.00000 0.00000 -0.05653
76 4PZ 0.00000 0.00000 0.14145 0.08167 0.00000
77 5PX 0.94377 2.20624 0.00000 0.00000 0.15426
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80 6D 0 0.07421 -0.06880 0.00000 0.00000 0.33354
81 6D+1 0.00000 0.00000 -0.24620 0.05997 0.00000
82 6D-1 0.00000 0.00000 -0.05997 0.31545 0.00000
83 6D+2 0.07561 0.07044 0.00000 0.00000 -0.07643
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85 7 H 1S -0.56595 0.56006 0.00000 0.00000 0.41640
86 2S -0.62676 0.79328 0.00000 0.00000 0.08540
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100 10 H 1S 0.56595 -0.56006 0.00000 0.00000 0.41640
101 2S 0.62676 -0.79328 0.00000 0.00000 0.08540
102 3PX -0.02467 0.07955 0.00000 0.00000 -0.05259
103 3PY 0.03632 0.04593 0.00000 0.00000 -0.03036
104 3PZ 0.00000 0.00000 -0.21051 0.12154 0.00000
105 11 H 1S 0.56595 0.56006 0.00000 0.00000 0.41640
106 2S 0.62676 0.79328 0.00000 0.00000 0.08540
107 3PX -0.02467 -0.07955 0.00000 0.00000 -0.05259
108 3PY -0.03632 0.04593 0.00000 0.00000 0.03036
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112 3PX -0.08757 0.00000 0.00000 0.00000 0.00000
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114 3PZ 0.00000 0.00000 0.00000 -0.24307 0.00000
71 72 73 74 75
(E2G)--V (E2G)--V (B2U)--V (E2U)--V (E2U)--V
Eigenvalues -- 1.51707 1.51707 1.71994 1.74507 1.74507
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2 2S 0.00000 0.66523 0.00000 0.00000 0.00000
3 3S 0.00000 -4.16364 0.00000 0.00000 0.00000
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5 4PY 0.00000 -0.12392 0.00000 0.00000 0.00000
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13 6D+2 0.00000 0.13485 0.00000 0.00000 0.00000
14 6D-2 0.21898 0.00000 -0.33422 0.00000 0.00000
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16 2S -0.57610 -0.33261 0.00000 0.00000 0.00000
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18 4PX 0.15856 -0.06000 0.12096 0.00000 0.00000
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21 5PX -3.26273 -2.00573 -0.21939 0.00000 0.00000
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27 6D+2 -0.03643 0.19794 0.28944 0.00000 0.00000
28 6D-2 0.15588 -0.03643 -0.16711 0.00000 0.00000
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30 2S 0.57610 -0.33261 0.00000 0.00000 0.00000
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32 4PX -0.15856 -0.06000 0.12096 0.00000 0.00000
33 4PY -0.06000 -0.22784 0.20950 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 -0.16880 -0.09746
35 5PX 3.26273 -2.00573 -0.21939 0.00000 0.00000
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42 6D-2 0.15588 0.03643 0.16711 0.00000 0.00000
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55 6D+2 0.00000 0.13485 0.00000 0.00000 0.00000
56 6D-2 0.21898 0.00000 0.33422 0.00000 0.00000
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69 6D+2 -0.03643 0.19794 -0.28944 0.00000 0.00000
70 6D-2 0.15588 -0.03643 0.16711 0.00000 0.00000
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72 2S 0.57610 -0.33261 0.00000 0.00000 0.00000
73 3S -3.60582 2.08182 0.00000 0.00000 0.00000
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75 4PY 0.06000 0.22784 0.20950 0.00000 0.00000
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82 6D-1 0.00000 0.00000 0.00000 0.32152 -0.25751
83 6D+2 0.03643 0.19794 -0.28944 0.00000 0.00000
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101 2S 1.10366 0.63720 0.00000 0.00000 0.00000
102 3PX -0.11650 -0.09042 0.09628 0.00000 0.00000
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76 77 78 79 80
(B2G)--V (A1G)--V (E2G)--V (E2G)--V (E1U)--V
Eigenvalues -- 1.76904 1.81548 1.87326 1.87326 1.90158
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6 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
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91 2S 0.00000 0.03815 -0.10241 0.05913 -0.08111
92 3PX 0.00000 -0.11012 -0.07968 -0.23497 0.00341
93 3PY 0.00000 0.06358 -0.23497 -0.35100 -0.22672
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96 2S 0.00000 0.03815 0.00000 -0.11826 -0.16223
97 3PX 0.00000 0.00000 0.48666 0.00000 0.00000
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99 3PZ 0.36740 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 -0.21498 0.16198 0.09352 0.17795
101 2S 0.00000 0.03815 0.10241 0.05913 -0.08111
102 3PX 0.00000 0.11012 -0.07968 0.23497 -0.00341
103 3PY 0.00000 0.06358 0.23497 -0.35100 -0.22672
104 3PZ -0.36740 0.00000 0.00000 0.00000 0.00000
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106 2S 0.00000 0.03815 -0.10241 0.05913 0.08111
107 3PX 0.00000 0.11012 0.07968 0.23497 0.00341
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111 2S 0.00000 0.03815 0.00000 -0.11826 0.16223
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81 82 83 84 85
(E1U)--V (A2U)--V (E1G)--V (E1G)--V (E1U)--V
Eigenvalues -- 1.90158 1.90165 1.95423 1.95423 1.96556
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58 2S 0.50019 0.00000 0.00000 0.00000 0.19169
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61 4PY -0.04405 0.00000 0.00000 0.00000 0.10698
62 4PZ 0.00000 -0.10392 0.02158 -0.01246 0.00000
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70 6D-2 -0.24208 0.00000 0.00000 0.00000 0.14860
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72 2S 0.50019 0.00000 0.00000 0.00000 0.19169
73 3S -0.59520 0.00000 0.00000 0.00000 2.56256
74 4PX 0.14845 0.00000 0.00000 0.00000 0.11495
75 4PY 0.04405 0.00000 0.00000 0.00000 -0.10698
76 4PZ 0.00000 -0.10392 0.02158 0.01246 0.00000
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78 5PY -0.00958 0.00000 0.00000 0.00000 1.59916
79 5PZ 0.00000 -0.06593 0.01942 0.01121 0.00000
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81 6D+1 0.00000 0.21816 -0.44064 -0.03247 0.00000
82 6D-1 0.00000 -0.12596 0.03247 0.40315 0.00000
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86 2S 0.14049 0.00000 0.00000 0.00000 0.12319
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91 2S 0.14049 0.00000 0.00000 0.00000 0.12319
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101 2S -0.14049 0.00000 0.00000 0.00000 -0.12319
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103 3PY -0.00341 0.00000 0.00000 0.00000 0.26266
104 3PZ 0.00000 0.46191 -0.48769 0.28157 0.00000
105 11 H 1S 0.30821 0.00000 0.00000 0.00000 -0.48910
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113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.46191 0.00000 -0.56314 0.00000
86 87 88 89 90
(E1U)--V (B1U)--V (E1G)--V (E1G)--V (B2U)--V
Eigenvalues -- 1.96556 1.96565 2.09410 2.09410 2.12911
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2 2S 0.22134 -1.22121 0.00000 0.00000 0.00000
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8 5PY 0.66615 -7.41209 0.00000 0.00000 0.00000
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16 2S 0.11067 1.22121 0.00000 0.00000 0.00000
17 3S 1.47950 -12.85285 0.00000 0.00000 0.00000
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19 4PY 0.00858 -0.02396 0.00000 0.00000 -0.06327
20 4PZ 0.00000 0.00000 -0.24167 -0.13953 0.00000
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22 5PY -2.10368 3.70605 0.00000 0.00000 -0.10126
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26 6D-1 0.00000 0.00000 -0.35381 0.55025 0.00000
27 6D+2 -0.08868 -0.03940 0.00000 0.00000 0.24554
28 6D-2 0.20549 -0.06824 0.00000 0.00000 -0.14176
29 3 C 1S 0.00493 -0.10693 0.00000 0.00000 0.00000
30 2S -0.11067 -1.22121 0.00000 0.00000 0.00000
31 3S -1.47950 12.85285 0.00000 0.00000 0.00000
32 4PX 0.10698 0.04149 0.00000 0.00000 0.03653
33 4PY 0.00858 -0.02396 0.00000 0.00000 0.06327
34 4PZ 0.00000 0.00000 -0.24167 0.13953 0.00000
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36 5PY -2.10368 3.70605 0.00000 0.00000 0.10126
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45 3S -2.95899 -12.85285 0.00000 0.00000 0.00000
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55 6D+2 0.26724 0.07880 0.00000 0.00000 0.00000
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61 4PY 0.00858 -0.02396 0.00000 0.00000 -0.06327
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70 6D-2 -0.20549 0.06824 0.00000 0.00000 0.14176
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72 2S 0.11067 1.22121 0.00000 0.00000 0.00000
73 3S 1.47950 -12.85285 0.00000 0.00000 0.00000
74 4PX 0.10698 0.04149 0.00000 0.00000 0.03653
75 4PY 0.00858 -0.02396 0.00000 0.00000 0.06327
76 4PZ 0.00000 0.00000 0.24167 -0.13953 0.00000
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82 6D-1 0.00000 0.00000 0.35381 0.55025 0.00000
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101 2S 0.07113 1.61690 0.00000 0.00000 0.00000
102 3PX -0.26266 -0.14564 0.00000 0.00000 -0.23374
103 3PY 0.36597 -0.08409 0.00000 0.00000 0.40485
104 3PZ 0.00000 0.00000 -0.26245 -0.15153 0.00000
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91 92 93 94 95
(E1U)--V (E1U)--V (A2G)--V (E2G)--V (E2G)--V
Eigenvalues -- 2.15041 2.15041 2.16912 2.17161 2.17161
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2 2S 0.00000 -0.38761 0.00000 0.00000 0.39421
3 3S 0.00000 2.71154 0.00000 0.00000 1.67562
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5 4PY 0.00000 -0.00701 0.00000 0.00000 -0.41275
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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14 6D-2 0.52659 0.00000 -0.36431 0.50713 0.00000
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16 2S -0.33568 -0.19380 0.00000 0.34140 -0.19711
17 3S 2.34827 1.35577 0.00000 1.45113 -0.83781
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19 4PY 0.31809 -0.55795 -0.32430 -0.36492 -0.21931
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28 6D-2 -0.30717 0.12668 0.18215 -0.09396 0.34704
29 3 C 1S -0.06070 0.03505 0.00000 0.03723 0.02150
30 2S -0.33568 0.19380 0.00000 -0.34140 -0.19711
31 3S 2.34827 -1.35577 0.00000 -1.45113 -0.83781
32 4PX -0.19065 -0.31809 -0.18723 0.20206 0.36492
33 4PY -0.31809 -0.55795 -0.32430 -0.36492 0.21931
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -1.09028 -0.54674 -2.88722 0.61561 0.48392
36 5PY -0.54674 -1.72160 -5.00080 -0.48392 -0.05683
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42 6D-2 0.30717 0.12668 0.18215 -0.09396 -0.34704
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45 3S 0.00000 -2.71154 0.00000 0.00000 1.67562
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48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6D-2 -0.52659 0.00000 -0.36431 0.50713 0.00000
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58 2S 0.33568 0.19380 0.00000 0.34140 -0.19711
59 3S -2.34827 -1.35577 0.00000 1.45113 -0.83781
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61 4PY 0.31809 -0.55795 0.32430 0.36492 0.21931
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 5PY 0.54674 -1.72160 5.00080 0.48392 -0.05683
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70 6D-2 0.30717 -0.12668 0.18215 -0.09396 0.34704
71 6 C 1S 0.06070 -0.03505 0.00000 0.03723 0.02150
72 2S 0.33568 -0.19380 0.00000 -0.34140 -0.19711
73 3S -2.34827 1.35577 0.00000 -1.45113 -0.83781
74 4PX -0.19065 -0.31809 0.18723 -0.20206 -0.36492
75 4PY -0.31809 -0.55795 0.32430 0.36492 -0.21931
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -1.09028 -0.54674 2.88722 -0.61561 -0.48392
78 5PY -0.54674 -1.72160 5.00080 0.48392 0.05683
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82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 -0.12668 -0.45345 0.31550 0.34704 -0.30677
84 6D-2 -0.30717 -0.12668 0.18215 -0.09396 -0.34704
85 7 H 1S -0.12553 -0.07248 0.00000 0.00174 -0.00101
86 2S 0.21435 0.12376 0.00000 0.19873 -0.11474
87 3PX 0.12317 -0.00990 -0.22955 0.12306 0.13834
88 3PY -0.00990 0.13460 0.39760 -0.13834 -0.28280
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90 8 H 1S -0.12553 0.07248 0.00000 -0.00174 -0.00101
91 2S 0.21435 -0.12376 0.00000 -0.19873 -0.11474
92 3PX 0.12317 0.00990 0.22955 -0.12306 0.13834
93 3PY 0.00990 0.13460 0.39760 -0.13834 0.28280
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.14495 0.00000 0.00000 0.00201
96 2S 0.00000 -0.24751 0.00000 0.00000 0.22947
97 3PX 0.14032 0.00000 0.45911 0.36267 0.00000
98 3PY 0.00000 0.11745 0.00000 0.00000 -0.04319
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.12553 0.07248 0.00000 0.00174 -0.00101
101 2S -0.21435 -0.12376 0.00000 0.19873 -0.11474
102 3PX 0.12317 -0.00990 0.22955 -0.12306 -0.13834
103 3PY -0.00990 0.13460 -0.39760 0.13834 0.28280
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.12553 -0.07248 0.00000 -0.00174 -0.00101
106 2S -0.21435 0.12376 0.00000 -0.19873 -0.11474
107 3PX 0.12317 0.00990 -0.22955 0.12306 -0.13834
108 3PY 0.00990 0.13460 -0.39760 0.13834 -0.28280
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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111 2S 0.00000 0.24751 0.00000 0.00000 0.22947
112 3PX 0.14032 0.00000 -0.45911 -0.36267 0.00000
113 3PY 0.00000 0.11745 0.00000 0.00000 0.04319
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
(E2U)--V (E2U)--V (E2G)--V (E2G)--V (B1U)--V
Eigenvalues -- 2.27069 2.27069 2.28899 2.28899 2.33558
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2 2S 0.00000 0.00000 0.00000 -0.80247 -0.51375
3 3S 0.00000 0.00000 0.00000 3.33329 5.33779
4 4PX 0.00000 0.00000 -0.09793 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.32080 -0.46197
6 4PZ 0.00000 -0.01427 0.00000 0.00000 0.00000
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8 5PY 0.00000 0.00000 0.00000 -1.44854 -2.65596
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11 6D+1 0.11600 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.72923 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.26557 0.02267
14 6D-2 0.00000 0.00000 0.03984 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.05073 0.02929 0.06316
16 2S 0.00000 0.00000 -0.69496 0.40123 0.51375
17 3S 0.00000 0.00000 2.88671 -1.66664 -5.33779
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19 4PY 0.00000 0.00000 -0.18131 0.00675 0.23099
20 4PZ -0.01236 0.00713 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 -0.91214 0.92907 2.30013
22 5PY 0.00000 0.00000 -0.92907 -0.16065 1.32798
23 5PZ 0.00071 -0.00041 0.00000 0.00000 0.00000
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25 6D+1 0.51792 -0.36599 0.00000 0.00000 0.00000
26 6D-1 0.36599 -0.09531 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.09774 -0.09627 0.01133
28 6D-2 0.00000 0.00000 0.20914 -0.09774 0.01963
29 3 C 1S 0.00000 0.00000 0.05073 0.02929 -0.06316
30 2S 0.00000 0.00000 0.69496 0.40123 -0.51375
31 3S 0.00000 0.00000 -2.88671 -1.66664 5.33779
32 4PX 0.00000 0.00000 0.21612 0.18131 -0.40008
33 4PY 0.00000 0.00000 -0.18131 -0.00675 0.23099
34 4PZ 0.01236 0.00713 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.91214 0.92907 -2.30013
36 5PY 0.00000 0.00000 -0.92907 0.16065 1.32798
37 5PZ -0.00071 -0.00041 0.00000 0.00000 0.00000
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39 6D+1 -0.51792 -0.36599 0.00000 0.00000 0.00000
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41 6D+2 0.00000 0.00000 -0.09774 -0.09627 -0.01133
42 6D-2 0.00000 0.00000 0.20914 0.09774 0.01963
43 4 C 1S 0.00000 0.00000 0.00000 -0.05858 0.06316
44 2S 0.00000 0.00000 0.00000 -0.80247 0.51375
45 3S 0.00000 0.00000 0.00000 3.33329 -5.33779
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47 4PY 0.00000 0.00000 0.00000 0.32080 -0.46197
48 4PZ 0.00000 -0.01427 0.00000 0.00000 0.00000
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50 5PY 0.00000 0.00000 0.00000 1.44854 -2.65596
51 5PZ 0.00000 0.00082 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.00000 -0.40384 0.39690
53 6D+1 -0.11600 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 -0.72923 0.00000 0.00000 0.00000
55 6D+2 0.00000 0.00000 0.00000 -0.26557 -0.02267
56 6D-2 0.00000 0.00000 0.03984 0.00000 0.00000
57 5 C 1S 0.00000 0.00000 -0.05073 0.02929 -0.06316
58 2S 0.00000 0.00000 -0.69496 0.40123 -0.51375
59 3S 0.00000 0.00000 2.88671 -1.66664 5.33779
60 4PX 0.00000 0.00000 0.21612 -0.18131 0.40008
61 4PY 0.00000 0.00000 0.18131 -0.00675 0.23099
62 4PZ -0.01236 0.00713 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.91214 -0.92907 2.30013
64 5PY 0.00000 0.00000 0.92907 0.16065 1.32798
65 5PZ 0.00071 -0.00041 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 -0.34973 0.20192 -0.39690
67 6D+1 -0.51792 0.36599 0.00000 0.00000 0.00000
68 6D-1 -0.36599 0.09531 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.09774 -0.09627 -0.01133
70 6D-2 0.00000 0.00000 0.20914 -0.09774 -0.01963
71 6 C 1S 0.00000 0.00000 0.05073 0.02929 0.06316
72 2S 0.00000 0.00000 0.69496 0.40123 0.51375
73 3S 0.00000 0.00000 -2.88671 -1.66664 -5.33779
74 4PX 0.00000 0.00000 -0.21612 -0.18131 -0.40008
75 4PY 0.00000 0.00000 0.18131 0.00675 0.23099
76 4PZ 0.01236 0.00713 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 -0.91214 -0.92907 -2.30013
78 5PY 0.00000 0.00000 0.92907 -0.16065 1.32798
79 5PZ -0.00071 -0.00041 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.34973 0.20192 0.39690
81 6D+1 0.51792 0.36599 0.00000 0.00000 0.00000
82 6D-1 -0.36599 -0.09531 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 -0.09774 -0.09627 0.01133
84 6D-2 0.00000 0.00000 0.20914 0.09774 -0.01963
85 7 H 1S 0.00000 0.00000 -0.11953 0.06901 -0.06139
86 2S 0.00000 0.00000 0.50483 -0.29147 -0.71538
87 3PX 0.00000 0.00000 -0.38869 0.12736 0.30783
88 3PY 0.00000 0.00000 -0.12736 0.24163 0.17773
89 3PZ -0.49190 0.28400 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.11953 0.06901 0.06139
91 2S 0.00000 0.00000 -0.50483 -0.29147 0.71538
92 3PX 0.00000 0.00000 0.38869 0.12736 -0.30783
93 3PY 0.00000 0.00000 -0.12736 -0.24163 0.17773
94 3PZ 0.49190 0.28400 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 -0.13802 -0.06139
96 2S 0.00000 0.00000 0.00000 0.58293 -0.71538
97 3PX 0.00000 0.00000 -0.16810 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.46223 -0.35545
99 3PZ 0.00000 -0.56800 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 -0.11953 0.06901 0.06139
101 2S 0.00000 0.00000 0.50483 -0.29147 0.71538
102 3PX 0.00000 0.00000 0.38869 -0.12736 0.30783
103 3PY 0.00000 0.00000 0.12736 -0.24163 0.17773
104 3PZ -0.49190 0.28400 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.11953 0.06901 -0.06139
106 2S 0.00000 0.00000 -0.50483 -0.29147 -0.71538
107 3PX 0.00000 0.00000 -0.38869 -0.12736 -0.30783
108 3PY 0.00000 0.00000 0.12736 0.24163 0.17773
109 3PZ 0.49190 0.28400 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 0.00000 -0.13802 0.06139
111 2S 0.00000 0.00000 0.00000 0.58293 0.71538
112 3PX 0.00000 0.00000 0.16810 0.00000 0.00000
113 3PY 0.00000 0.00000 0.00000 -0.46223 -0.35545
114 3PZ 0.00000 -0.56800 0.00000 0.00000 0.00000
101 102 103 104 105
(A1U)--V (B2G)--V (A1G)--V (E2G)--V (E2G)--V
Eigenvalues -- 2.50323 2.56884 2.71600 2.76994 2.76994
1 1 C 1S 0.00000 0.00000 0.00124 -0.08811 0.00000
2 2S 0.00000 0.00000 -0.42095 -0.36925 0.00000
3 3S 0.00000 0.00000 -0.40254 3.95550 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.49966
5 4PY 0.00000 0.00000 -0.47297 0.41385 0.00000
6 4PZ 0.00000 -0.09800 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.64327
8 5PY 0.00000 0.00000 -0.28110 -1.22977 0.00000
9 5PZ 0.00000 -0.01833 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.12299 -0.65551 0.00000
11 6D+1 0.77788 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.63738 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.33264 0.21318 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.33782
15 2 C 1S 0.00000 0.00000 0.00124 0.04405 -0.07630
16 2S 0.00000 0.00000 -0.42095 0.18463 -0.31978
17 3S 0.00000 0.00000 -0.40254 -1.97775 3.42557
18 4PX 0.00000 0.00000 -0.40960 0.03716 0.43531
19 4PY 0.00000 0.00000 -0.23648 -0.47821 -0.03716
20 4PZ 0.00000 0.09800 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 -0.24344 0.81105 -0.76151
22 5PY 0.00000 0.00000 -0.14055 -0.17501 -0.81105
23 5PZ 0.00000 0.01833 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.12299 0.32776 -0.56769
25 6D+1 0.38894 -0.55199 0.00000 0.00000 0.00000
26 6D-1 -0.67366 -0.31869 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.16632 0.30666 0.05397
28 6D-2 0.00000 0.00000 -0.28808 -0.05397 -0.24434
29 3 C 1S 0.00000 0.00000 0.00124 0.04405 0.07630
30 2S 0.00000 0.00000 -0.42095 0.18463 0.31978
31 3S 0.00000 0.00000 -0.40254 -1.97775 -3.42557
32 4PX 0.00000 0.00000 -0.40960 0.03716 -0.43531
33 4PY 0.00000 0.00000 0.23648 0.47821 -0.03716
34 4PZ 0.00000 -0.09800 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 -0.24344 0.81105 0.76151
36 5PY 0.00000 0.00000 0.14055 0.17501 -0.81105
37 5PZ 0.00000 -0.01833 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.00000 0.12299 0.32776 0.56769
39 6D+1 -0.38894 0.55199 0.00000 0.00000 0.00000
40 6D-1 -0.67366 -0.31869 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 -0.16632 0.30666 -0.05397
42 6D-2 0.00000 0.00000 0.28808 0.05397 -0.24434
43 4 C 1S 0.00000 0.00000 0.00124 -0.08811 0.00000
44 2S 0.00000 0.00000 -0.42095 -0.36925 0.00000
45 3S 0.00000 0.00000 -0.40254 3.95550 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.49966
47 4PY 0.00000 0.00000 0.47297 -0.41385 0.00000
48 4PZ 0.00000 0.09800 0.00000 0.00000 0.00000
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50 5PY 0.00000 0.00000 0.28110 1.22977 0.00000
51 5PZ 0.00000 0.01833 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.12299 -0.65551 0.00000
53 6D+1 -0.77788 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.63738 0.00000 0.00000 0.00000
55 6D+2 0.00000 0.00000 0.33264 0.21318 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.33782
57 5 C 1S 0.00000 0.00000 0.00124 0.04405 -0.07630
58 2S 0.00000 0.00000 -0.42095 0.18463 -0.31978
59 3S 0.00000 0.00000 -0.40254 -1.97775 3.42557
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61 4PY 0.00000 0.00000 0.23648 0.47821 0.03716
62 4PZ 0.00000 -0.09800 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.24344 -0.81105 0.76151
64 5PY 0.00000 0.00000 0.14055 0.17501 0.81105
65 5PZ 0.00000 -0.01833 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.12299 0.32776 -0.56769
67 6D+1 -0.38894 -0.55199 0.00000 0.00000 0.00000
68 6D-1 0.67366 -0.31869 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 -0.16632 0.30666 0.05397
70 6D-2 0.00000 0.00000 -0.28808 -0.05397 -0.24434
71 6 C 1S 0.00000 0.00000 0.00124 0.04405 0.07630
72 2S 0.00000 0.00000 -0.42095 0.18463 0.31978
73 3S 0.00000 0.00000 -0.40254 -1.97775 -3.42557
74 4PX 0.00000 0.00000 0.40960 -0.03716 0.43531
75 4PY 0.00000 0.00000 -0.23648 -0.47821 0.03716
76 4PZ 0.00000 0.09800 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.24344 -0.81105 -0.76151
78 5PY 0.00000 0.00000 -0.14055 -0.17501 0.81105
79 5PZ 0.00000 0.01833 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.12299 0.32776 0.56769
81 6D+1 0.38894 0.55199 0.00000 0.00000 0.00000
82 6D-1 0.67366 -0.31869 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 -0.16632 0.30666 -0.05397
84 6D-2 0.00000 0.00000 0.28808 0.05397 -0.24434
85 7 H 1S 0.00000 0.00000 0.64593 0.23575 -0.40833
86 2S 0.00000 0.00000 0.29024 -0.01281 0.02219
87 3PX 0.00000 0.00000 -0.58469 -0.37498 0.27724
88 3PY 0.00000 0.00000 -0.33757 0.15575 0.37498
89 3PZ 0.00000 0.38587 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.64593 0.23575 0.40833
91 2S 0.00000 0.00000 0.29024 -0.01281 -0.02219
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95 9 H 1S 0.00000 0.00000 0.64593 -0.47150 0.00000
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100 10 H 1S 0.00000 0.00000 0.64593 0.23575 -0.40833
101 2S 0.00000 0.00000 0.29024 -0.01281 0.02219
102 3PX 0.00000 0.00000 0.58469 0.37498 -0.27724
103 3PY 0.00000 0.00000 0.33757 -0.15575 -0.37498
104 3PZ 0.00000 -0.38587 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.64593 0.23575 0.40833
106 2S 0.00000 0.00000 0.29024 -0.01281 -0.02219
107 3PX 0.00000 0.00000 0.58469 0.37498 0.27724
108 3PY 0.00000 0.00000 -0.33757 0.15575 -0.37498
109 3PZ 0.00000 0.38587 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 0.64593 -0.47150 0.00000
111 2S 0.00000 0.00000 0.29024 0.02562 0.00000
112 3PX 0.00000 0.00000 0.00000 0.00000 0.37225
113 3PY 0.00000 0.00000 -0.67514 0.49374 0.00000
114 3PZ 0.00000 -0.38587 0.00000 0.00000 0.00000
106 107 108 109 110
(E1U)--V (E1U)--V (E1U)--V (E1U)--V (B1U)--V
Eigenvalues -- 2.79937 2.79937 2.97616 2.97616 3.00835
1 1 C 1S -0.01286 0.00000 0.00000 -0.05681 -0.12803
2 2S 0.27790 0.00000 0.00000 -1.00624 -0.21210
3 3S 0.56204 0.00000 0.00000 1.38646 10.80454
4 4PX 0.00000 -0.21327 0.20833 0.00000 0.00000
5 4PY 0.79968 0.00000 0.00000 0.19672 0.01129
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -0.05137 -1.06155 0.00000 0.00000
8 5PY 0.51244 0.00000 0.00000 -0.12504 -5.04286
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.24450 0.00000 0.00000 -0.07252 -0.81944
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 -0.49239 0.00000 0.00000 0.33131 0.37457
14 6D-2 0.00000 0.26371 -1.00460 0.00000 0.00000
15 2 C 1S -0.00643 0.01114 -0.04920 -0.02840 0.12803
16 2S 0.13895 -0.24067 -0.87143 -0.50312 0.21210
17 3S 0.28102 -0.48674 1.20071 0.69323 -10.80454
18 4PX 0.25392 -0.65308 0.19962 -0.00503 -0.00977
19 4PY 0.35987 -0.25392 -0.00503 0.20543 -0.00564
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.19965 -0.39717 -0.35916 0.40552 4.36725
22 5PY 0.16663 -0.19965 0.40552 -0.82742 2.52143
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.12225 0.21174 -0.06280 -0.03626 0.81944
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.32088 -0.09902 -0.57847 0.67063 0.18729
28 6D-2 0.09902 -0.43522 0.00267 -0.57847 0.32439
29 3 C 1S 0.00643 0.01114 -0.04920 0.02840 -0.12803
30 2S -0.13895 -0.24067 -0.87143 0.50312 -0.21210
31 3S -0.28102 -0.48674 1.20071 -0.69323 10.80454
32 4PX -0.25392 -0.65308 0.19962 0.00503 0.00977
33 4PY 0.35987 0.25392 0.00503 0.20543 -0.00564
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.19965 -0.39717 -0.35916 -0.40552 -4.36725
36 5PY 0.16663 0.19965 -0.40552 -0.82742 2.52143
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.12225 0.21174 -0.06280 0.03626 -0.81944
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.32088 -0.09902 -0.57847 -0.67063 -0.18729
42 6D-2 0.09902 0.43522 -0.00267 -0.57847 0.32439
43 4 C 1S 0.01286 0.00000 0.00000 0.05681 0.12803
44 2S -0.27790 0.00000 0.00000 1.00624 0.21210
45 3S -0.56204 0.00000 0.00000 -1.38646 -10.80454
46 4PX 0.00000 -0.21327 0.20833 0.00000 0.00000
47 4PY 0.79968 0.00000 0.00000 0.19672 0.01129
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 -0.05137 -1.06155 0.00000 0.00000
50 5PY 0.51244 0.00000 0.00000 -0.12504 -5.04286
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.24450 0.00000 0.00000 0.07252 0.81944
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.49239 0.00000 0.00000 -0.33131 -0.37457
56 6D-2 0.00000 -0.26371 1.00460 0.00000 0.00000
57 5 C 1S 0.00643 -0.01114 0.04920 0.02840 -0.12803
58 2S -0.13895 0.24067 0.87143 0.50312 -0.21210
59 3S -0.28102 0.48674 -1.20071 -0.69323 10.80454
60 4PX 0.25392 -0.65308 0.19962 -0.00503 -0.00977
61 4PY 0.35987 -0.25392 -0.00503 0.20543 -0.00564
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.19965 -0.39717 -0.35916 0.40552 4.36725
64 5PY 0.16663 -0.19965 0.40552 -0.82742 2.52143
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.12225 -0.21174 0.06280 0.03626 -0.81944
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 -0.32088 0.09902 0.57847 -0.67063 -0.18729
70 6D-2 -0.09902 0.43522 -0.00267 0.57847 -0.32439
71 6 C 1S -0.00643 -0.01114 0.04920 -0.02840 0.12803
72 2S 0.13895 0.24067 0.87143 -0.50312 0.21210
73 3S 0.28102 0.48674 -1.20071 0.69323 -10.80454
74 4PX -0.25392 -0.65308 0.19962 0.00503 0.00977
75 4PY 0.35987 0.25392 0.00503 0.20543 -0.00564
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.19965 -0.39717 -0.35916 -0.40552 -4.36725
78 5PY 0.16663 0.19965 -0.40552 -0.82742 2.52143
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 -0.12225 -0.21174 0.06280 -0.03626 0.81944
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.32088 0.09902 0.57847 0.67063 0.18729
84 6D-2 -0.09902 -0.43522 0.00267 0.57847 -0.32439
85 7 H 1S -0.47103 0.81585 0.13114 0.07571 0.26844
86 2S -0.23824 0.41264 0.00918 0.00530 -0.81687
87 3PX 0.36745 -0.69919 -0.02793 -0.36019 -0.43239
88 3PY 0.27489 -0.36745 -0.36019 0.38798 -0.24964
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.47103 0.81585 0.13114 -0.07571 -0.26844
91 2S 0.23824 0.41264 0.00918 -0.00530 0.81687
92 3PX -0.36745 -0.69919 -0.02793 0.36019 0.43239
93 3PY 0.27489 0.36745 0.36019 0.38798 -0.24964
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.94206 0.00000 0.00000 -0.15143 0.26844
96 2S 0.47648 0.00000 0.00000 -0.01061 -0.81687
97 3PX 0.00000 -0.06274 0.59593 0.00000 0.00000
98 3PY 0.91134 0.00000 0.00000 -0.23589 0.49928
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.47103 -0.81585 -0.13114 -0.07571 -0.26844
101 2S 0.23824 -0.41264 -0.00918 -0.00530 0.81687
102 3PX 0.36745 -0.69919 -0.02793 -0.36019 -0.43239
103 3PY 0.27489 -0.36745 -0.36019 0.38798 -0.24964
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.47103 -0.81585 -0.13114 0.07571 0.26844
106 2S -0.23824 -0.41264 -0.00918 0.00530 -0.81687
107 3PX -0.36745 -0.69919 -0.02793 0.36019 0.43239
108 3PY 0.27489 0.36745 0.36019 0.38798 -0.24964
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.94206 0.00000 0.00000 0.15143 -0.26844
111 2S -0.47648 0.00000 0.00000 0.01061 0.81687
112 3PX 0.00000 -0.06274 0.59593 0.00000 0.00000
113 3PY 0.91134 0.00000 0.00000 -0.23589 0.49928
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114
(A2G)--V (E2G)--V (E2G)--V (B1U)--V
Eigenvalues -- 3.14483 3.28855 3.28855 4.04719
1 1 C 1S 0.00000 0.00000 0.01626 -0.04272
2 2S 0.00000 0.00000 -0.26135 -0.24304
3 3S 0.00000 0.00000 -0.73634 1.95419
4 4PX -0.56189 -0.33678 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.49304 0.34995
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 1.95373 0.02894 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.33050 -0.50612
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.31182 -0.22312
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 1.24596 -1.50045
14 6D-2 0.95297 -0.29179 0.00000 0.00000
15 2 C 1S 0.00000 0.01408 -0.00813 0.04272
16 2S 0.00000 -0.22634 0.13067 0.24304
17 3S 0.00000 -0.63769 0.36817 -1.95419
18 4PX -0.28095 -0.28558 0.35932 -0.30307
19 4PY 0.48661 -0.35932 -0.12932 -0.17498
20 4PZ 0.00000 0.00000 0.00000 0.00000
21 5PX 0.97687 -0.25511 0.13058 0.43831
22 5PY -1.69198 -0.13058 0.10433 0.25306
23 5PZ 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.27005 -0.15591 0.22312
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.82530 -0.41317 0.53033 -0.75023
28 6D-2 -0.47649 -1.00742 0.41317 -1.29943
29 3 C 1S 0.00000 -0.01408 -0.00813 -0.04272
30 2S 0.00000 0.22634 0.13067 -0.24304
31 3S 0.00000 0.63769 0.36817 1.95419
32 4PX 0.28095 0.28558 0.35932 0.30307
33 4PY 0.48661 -0.35932 0.12932 -0.17498
34 4PZ 0.00000 0.00000 0.00000 0.00000
35 5PX -0.97687 0.25511 0.13058 -0.43831
36 5PY -1.69198 -0.13058 -0.10433 0.25306
37 5PZ 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 -0.27005 -0.15591 -0.22312
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.82530 0.41317 0.53033 0.75023
42 6D-2 -0.47649 -1.00742 -0.41317 -1.29943
43 4 C 1S 0.00000 0.00000 0.01626 0.04272
44 2S 0.00000 0.00000 -0.26135 0.24304
45 3S 0.00000 0.00000 -0.73634 -1.95419
46 4PX 0.56189 0.33678 0.00000 0.00000
47 4PY 0.00000 0.00000 0.49304 0.34995
48 4PZ 0.00000 0.00000 0.00000 0.00000
49 5PX -1.95373 -0.02894 0.00000 0.00000
50 5PY 0.00000 0.00000 0.33050 -0.50612
51 5PZ 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.31182 0.22312
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00000 0.00000 1.24596 1.50045
56 6D-2 0.95297 -0.29179 0.00000 0.00000
57 5 C 1S 0.00000 0.01408 -0.00813 -0.04272
58 2S 0.00000 -0.22634 0.13067 -0.24304
59 3S 0.00000 -0.63769 0.36817 1.95419
60 4PX 0.28095 0.28558 -0.35932 -0.30307
61 4PY -0.48661 0.35932 0.12932 -0.17498
62 4PZ 0.00000 0.00000 0.00000 0.00000
63 5PX -0.97687 0.25511 -0.13058 0.43831
64 5PY 1.69198 0.13058 -0.10433 0.25306
65 5PZ 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.27005 -0.15591 -0.22312
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.82530 -0.41317 0.53033 0.75023
70 6D-2 -0.47649 -1.00742 0.41317 1.29943
71 6 C 1S 0.00000 -0.01408 -0.00813 0.04272
72 2S 0.00000 0.22634 0.13067 0.24304
73 3S 0.00000 0.63769 0.36817 -1.95419
74 4PX -0.28095 -0.28558 -0.35932 0.30307
75 4PY -0.48661 0.35932 -0.12932 -0.17498
76 4PZ 0.00000 0.00000 0.00000 0.00000
77 5PX 0.97687 -0.25511 -0.13058 -0.43831
78 5PY 1.69198 0.13058 0.10433 0.25306
79 5PZ 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 -0.27005 -0.15591 0.22312
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000
83 6D+2 -0.82530 0.41317 0.53033 -0.75023
84 6D-2 -0.47649 -1.00742 -0.41317 1.29943
85 7 H 1S 0.00000 1.01358 -0.58519 1.04159
86 2S 0.00000 0.24234 -0.13991 -0.01146
87 3PX -0.25254 -0.65542 0.24836 -0.53587
88 3PY 0.43740 -0.24836 0.36864 -0.30939
89 3PZ 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -1.01358 -0.58519 -1.04159
91 2S 0.00000 -0.24234 -0.13991 0.01146
92 3PX 0.25254 0.65542 0.24836 0.53587
93 3PY 0.43740 -0.24836 -0.36864 -0.30939
94 3PZ 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 1.17039 1.04159
96 2S 0.00000 0.00000 0.27983 -0.01146
97 3PX 0.50507 -0.22525 0.00000 0.00000
98 3PY 0.00000 0.00000 0.79881 0.61877
99 3PZ 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 1.01358 -0.58519 -1.04159
101 2S 0.00000 0.24234 -0.13991 0.01146
102 3PX 0.25254 0.65542 -0.24836 -0.53587
103 3PY -0.43740 0.24836 -0.36864 -0.30939
104 3PZ 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 -1.01358 -0.58519 1.04159
106 2S 0.00000 -0.24234 -0.13991 -0.01146
107 3PX -0.25254 -0.65542 -0.24836 0.53587
108 3PY -0.43740 0.24836 0.36864 -0.30939
109 3PZ 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 1.17039 -1.04159
111 2S 0.00000 0.00000 0.27983 0.01146
112 3PX -0.50507 0.22525 0.00000 0.00000
113 3PY 0.00000 0.00000 -0.79881 0.61877
114 3PZ 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.06257
2 2S -0.10999 0.29332
3 3S -0.12721 0.21280 0.17388
4 4PX 0.00000 0.00000 0.00000 0.41229
5 4PY 0.00334 -0.01437 0.01042 0.00000 0.38870
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.14166 0.00000
8 5PY 0.01586 -0.02655 -0.01870 0.00000 0.13469
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00355 -0.00947 -0.00567 0.00000 0.00277
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 -0.00222 0.00424 -0.00137 0.00000 -0.02511
14 6D-2 0.00000 0.00000 0.00000 -0.03076 0.00000
15 2 C 1S 0.01616 -0.03319 0.00059 -0.06460 0.03714
16 2S -0.03319 0.06238 0.00901 0.13360 -0.07676
17 3S 0.00059 0.00901 -0.02661 0.09761 -0.07460
18 4PX 0.06446 -0.13328 -0.11341 -0.23006 0.13358
19 4PY -0.03737 0.07732 0.04723 0.14449 -0.06952
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.01187 -0.03262 -0.02432 -0.09889 0.04996
22 5PY -0.01401 0.02963 0.01838 0.04386 -0.01197
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00328 -0.00515 -0.00296 -0.00353 0.00229
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00421 0.00869 0.00465 -0.00078 -0.02151
28 6D-2 0.00802 -0.01589 -0.01489 -0.02157 -0.00142
29 3 C 1S -0.00320 0.00641 -0.00101 0.00809 -0.00999
30 2S 0.00641 -0.01336 -0.00143 -0.02077 0.02120
31 3S -0.00101 -0.00143 0.01598 -0.01847 0.05063
32 4PX -0.00461 0.00797 0.03461 0.01075 -0.00833
33 4PY 0.01200 -0.02859 -0.04132 -0.03349 0.03489
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.00338 0.00867 0.01124 0.01282 -0.00571
36 5PY 0.00449 -0.01062 -0.01340 -0.01784 0.03974
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00033 0.00030 0.00080 -0.00079 0.00164
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00008 0.00013 0.00177 0.00022 0.00192
42 6D-2 0.00384 -0.00813 -0.00883 -0.01434 0.00671
43 4 C 1S -0.00296 0.00412 0.00874 0.00000 -0.00647
44 2S 0.00412 -0.00588 -0.01115 0.00000 0.01156
45 3S 0.00874 -0.01115 -0.02423 0.00000 0.02520
46 4PX 0.00000 0.00000 0.00000 -0.02078 0.00000
47 4PY 0.00647 -0.01156 -0.02520 0.00000 0.01908
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 -0.01511 0.00000
50 5PY 0.00659 -0.01024 -0.01674 0.00000 0.00737
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.00015 0.00000 -0.00025 0.00000 -0.00025
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.00168 0.00388 0.00572 0.00000 -0.00159
56 6D-2 0.00000 0.00000 0.00000 -0.00340 0.00000
57 5 C 1S -0.00320 0.00641 -0.00101 -0.00809 -0.00999
58 2S 0.00641 -0.01336 -0.00143 0.02077 0.02120
59 3S -0.00101 -0.00143 0.01598 0.01847 0.05063
60 4PX 0.00461 -0.00797 -0.03461 0.01075 0.00833
61 4PY 0.01200 -0.02859 -0.04132 0.03349 0.03489
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00338 -0.00867 -0.01124 0.01282 0.00571
64 5PY 0.00449 -0.01062 -0.01340 0.01784 0.03974
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00033 0.00030 0.00080 0.00079 0.00164
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00008 0.00013 0.00177 -0.00022 0.00192
70 6D-2 -0.00384 0.00813 0.00883 -0.01434 -0.00671
71 6 C 1S 0.01616 -0.03319 0.00059 0.06460 0.03714
72 2S -0.03319 0.06238 0.00901 -0.13360 -0.07676
73 3S 0.00059 0.00901 -0.02661 -0.09761 -0.07460
74 4PX -0.06446 0.13328 0.11341 -0.23006 -0.13358
75 4PY -0.03737 0.07732 0.04723 -0.14449 -0.06952
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.01187 0.03262 0.02432 -0.09889 -0.04996
78 5PY -0.01401 0.02963 0.01838 -0.04386 -0.01197
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00328 -0.00515 -0.00296 0.00353 0.00229
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 -0.00421 0.00869 0.00465 0.00078 -0.02151
84 6D-2 -0.00802 0.01589 0.01489 -0.02157 0.00142
85 7 H 1S 0.01498 -0.03244 -0.06317 -0.05388 0.00747
86 2S 0.01091 -0.02036 -0.02881 -0.04879 -0.00913
87 3PX 0.00077 -0.00175 0.00156 -0.00488 0.00194
88 3PY -0.00133 0.00268 0.00369 0.00306 -0.00516
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00799 0.01701 0.04775 0.02895 -0.02137
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95 9 H 1S 0.04292 0.00000 -0.02322 0.00350 0.00000
96 2S 0.04682 0.00000 -0.00967 0.01304 0.00000
97 3PX 0.00169 0.00000 -0.00310 0.00052 0.00000
98 3PY -0.00278 0.00000 -0.00084 -0.00188 0.00000
99 3PZ 0.00000 0.00708 0.00000 0.00000 0.00503
100 10 H 1S -0.16861 0.00000 -0.09126 -0.05269 0.00000
101 2S -0.06675 0.00000 -0.03830 -0.02211 0.00000
102 3PX -0.01380 0.00000 -0.00364 -0.00410 0.00000
103 3PY 0.00240 0.00000 -0.00410 0.00110 0.00000
104 3PZ 0.00000 0.01096 0.00000 0.00000 0.00816
105 11 H 1S -0.05039 0.00000 -0.00858 -0.02186 0.00000
106 2S -0.03769 0.00000 0.00646 -0.01490 0.00000
107 3PX -0.00193 0.00000 -0.00232 -0.00129 0.00000
108 3PY -0.00712 0.00000 0.00007 -0.00265 0.00000
109 3PZ 0.00000 0.00708 0.00000 0.00000 0.00503
110 12 H 1S 0.03576 0.00000 0.00128 0.03711 0.00000
111 2S 0.03479 0.00000 0.00179 0.02229 0.00000
112 3PX -0.00058 0.00000 0.00025 -0.00005 0.00000
113 3PY 0.00078 0.00000 0.00027 -0.00123 0.00000
114 3PZ 0.00000 -0.00068 0.00000 0.00000 -0.00122
66 67 68 69 70
66 6D 0 0.00040
67 6D+1 0.00000 0.00107
68 6D-1 0.00000 -0.00044 0.00158
69 6D+2 0.00019 0.00000 0.00000 0.00334
70 6D-2 0.00032 0.00000 0.00000 0.00034 0.00373
71 6 C 1S 0.00328 0.00000 0.00000 0.00906 0.00036
72 2S -0.00515 0.00000 0.00000 -0.01811 -0.00042
73 3S -0.00296 0.00000 0.00000 -0.01522 -0.00342
74 4PX -0.00022 0.00000 0.00000 0.00089 0.02248
75 4PY 0.00420 0.00000 0.00000 0.02060 0.00026
76 4PZ 0.00000 0.00102 0.01999 0.00000 0.00000
77 5PX -0.00002 0.00000 0.00000 -0.00134 0.00773
78 5PY 0.00134 0.00000 0.00000 0.00909 0.00013
79 5PZ 0.00000 -0.00042 0.01540 0.00000 0.00000
80 6D 0 0.00025 0.00000 0.00000 0.00047 -0.00012
81 6D+1 0.00000 -0.00031 0.00102 0.00000 0.00000
82 6D-1 0.00000 -0.00102 -0.00006 0.00000 0.00000
83 6D+2 0.00047 0.00000 0.00000 0.00121 0.00003
84 6D-2 0.00012 0.00000 0.00000 -0.00003 0.00318
85 7 H 1S -0.00039 0.00000 0.00000 0.00061 0.00105
86 2S -0.00024 0.00000 0.00000 0.00129 0.00224
87 3PX 0.00000 0.00000 0.00000 0.00007 0.00016
88 3PY 0.00000 0.00000 0.00000 0.00007 0.00007
89 3PZ 0.00000 -0.00006 -0.00004 0.00000 0.00000
90 8 H 1S 0.00143 0.00000 0.00000 -0.00094 -0.00028
91 2S 0.00044 0.00000 0.00000 0.00017 -0.00142
92 3PX -0.00009 0.00000 0.00000 -0.00020 -0.00025
93 3PY 0.00009 0.00000 0.00000 -0.00038 -0.00006
94 3PZ 0.00000 0.00039 -0.00051 0.00000 0.00000
95 9 H 1S -0.00104 0.00000 0.00000 -0.01590 -0.01081
96 2S 0.00002 0.00000 0.00000 -0.00860 -0.00334
97 3PX 0.00009 0.00000 0.00000 0.00015 0.00062
98 3PY -0.00021 0.00000 0.00000 -0.00053 -0.00109
99 3PZ 0.00000 0.00065 -0.00035 0.00000 0.00000
100 10 H 1S -0.00287 0.00000 0.00000 0.01131 0.01959
101 2S -0.00011 0.00000 0.00000 0.00593 0.01027
102 3PX -0.00043 0.00000 0.00000 0.00081 0.00050
103 3PY -0.00025 0.00000 0.00000 -0.00043 0.00081
104 3PZ 0.00000 0.00047 0.00027 0.00000 0.00000
105 11 H 1S -0.00104 0.00000 0.00000 -0.00141 -0.01917
106 2S 0.00002 0.00000 0.00000 0.00141 -0.00911
107 3PX -0.00014 0.00000 0.00000 -0.00036 -0.00065
108 3PY 0.00018 0.00000 0.00000 0.00074 0.00089
109 3PZ 0.00000 0.00002 0.00074 0.00000 0.00000
110 12 H 1S 0.00143 0.00000 0.00000 0.00022 -0.00095
111 2S 0.00044 0.00000 0.00000 -0.00132 -0.00057
112 3PX 0.00004 0.00000 0.00000 0.00006 -0.00046
113 3PY -0.00013 0.00000 0.00000 -0.00017 -0.00008
114 3PZ 0.00000 -0.00025 0.00059 0.00000 0.00000
71 72 73 74 75
71 6 C 1S 2.06257
72 2S -0.10999 0.29332
73 3S -0.12721 0.21280 0.17388
74 4PX -0.00290 0.01245 -0.00903 0.39460
75 4PY 0.00167 -0.00719 0.00521 0.01021 0.40639
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.01374 0.02299 0.01619 0.13644 0.00302
78 5PY 0.00793 -0.01327 -0.00935 0.00302 0.13992
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00355 -0.00947 -0.00567 -0.00240 0.00138
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00111 -0.00212 0.00069 0.00245 0.02935
84 6D-2 -0.00192 0.00367 -0.00119 0.02652 0.00245
85 7 H 1S -0.00799 0.01701 0.04775 0.03299 0.01439
86 2S -0.00576 0.01230 0.02206 0.03061 0.01656
87 3PX -0.00008 0.00023 -0.00203 0.00030 0.00026
88 3PY -0.00020 0.00033 -0.00087 0.00054 0.00085
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00161 0.00307 0.01018 0.00388 -0.00224
91 2S 0.00197 -0.00408 -0.00227 -0.00367 0.00212
92 3PX 0.00031 -0.00071 -0.00130 -0.00051 -0.00039
93 3PY -0.00018 0.00041 0.00075 -0.00039 -0.00096
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00799 0.01701 0.04775 0.00403 -0.03576
96 2S -0.00576 0.01230 0.02206 0.00096 -0.03479
97 3PX 0.00013 -0.00017 -0.00027 0.00037 0.00058
98 3PY 0.00017 -0.00036 0.00219 0.00030 0.00078
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.01498 -0.03244 -0.06317 0.02047 0.05039
101 2S 0.01091 -0.02036 -0.02881 0.03231 0.03769
102 3PX 0.00076 -0.00145 -0.00397 -0.00292 0.00193
103 3PY -0.00133 0.00285 0.00049 0.00081 -0.00712
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.07965 0.14970 0.12890 -0.29205 0.16861
106 2S -0.01330 0.02662 0.02916 -0.11561 0.06675
107 3PX -0.00959 0.01678 0.01304 -0.01354 0.01380
108 3PY 0.00554 -0.00969 -0.00753 0.01380 0.00240
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.01498 -0.03244 -0.06317 -0.03341 -0.04292
111 2S 0.01091 -0.02036 -0.02881 -0.01649 -0.04682
112 3PX 0.00153 -0.00320 -0.00241 -0.00725 -0.00169
113 3PY 0.00000 -0.00017 0.00319 -0.00057 -0.00278
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 4PZ 0.29859
77 5PX 0.00000 0.05149
78 5PY 0.00000 -0.00008 0.05140
79 5PZ 0.22112 0.00000 0.00000 0.16659
80 6D 0 0.00000 -0.00099 0.00057 0.00000 0.00040
81 6D+1 0.01296 0.00000 0.00000 0.00921 0.00000
82 6D-1 -0.00748 0.00000 0.00000 -0.00532 0.00000
83 6D+2 0.00000 0.00060 0.00946 0.00000 0.00019
84 6D-2 0.00000 0.00876 0.00060 0.00000 -0.00032
85 7 H 1S 0.00000 0.03278 0.01745 0.00000 0.00143
86 2S 0.00000 0.02020 0.00959 0.00000 0.00044
87 3PX 0.00000 -0.00077 -0.00086 0.00000 -0.00009
88 3PY 0.00000 -0.00053 -0.00022 0.00000 -0.00009
89 3PZ -0.00068 0.00000 0.00000 -0.00122 0.00000
90 8 H 1S 0.00000 -0.00305 0.00176 0.00000 -0.00039
91 2S 0.00000 -0.00434 0.00251 0.00000 -0.00024
92 3PX 0.00000 -0.00017 -0.00041 0.00000 0.00000
93 3PY 0.00000 -0.00041 -0.00064 0.00000 0.00000
94 3PZ -0.00456 0.00000 0.00000 -0.00435 0.00000
95 9 H 1S 0.00000 0.00128 -0.03711 0.00000 0.00143
96 2S 0.00000 0.00179 -0.02229 0.00000 0.00044
97 3PX 0.00000 0.00025 0.00005 0.00000 0.00004
98 3PY 0.00000 -0.00027 -0.00123 0.00000 0.00013
99 3PZ -0.00068 0.00000 0.00000 -0.00122 0.00000
100 10 H 1S 0.00000 -0.00858 0.02186 0.00000 -0.00104
101 2S 0.00000 0.00646 0.01490 0.00000 0.00002
102 3PX 0.00000 -0.00232 0.00129 0.00000 -0.00014
103 3PY 0.00000 -0.00007 -0.00265 0.00000 -0.00018
104 3PZ 0.00708 0.00000 0.00000 0.00503 0.00000
105 11 H 1S 0.00000 -0.09126 0.05269 0.00000 -0.00287
106 2S 0.00000 -0.03830 0.02211 0.00000 -0.00011
107 3PX 0.00000 -0.00364 0.00410 0.00000 -0.00043
108 3PY 0.00000 0.00410 0.00110 0.00000 0.00025
109 3PZ 0.01096 0.00000 0.00000 0.00816 0.00000
110 12 H 1S 0.00000 -0.02322 -0.00350 0.00000 -0.00104
111 2S 0.00000 -0.00967 -0.01304 0.00000 0.00002
112 3PX 0.00000 -0.00310 -0.00052 0.00000 0.00009
113 3PY 0.00000 0.00084 -0.00188 0.00000 0.00021
114 3PZ 0.00708 0.00000 0.00000 0.00503 0.00000
81 82 83 84 85
81 6D+1 0.00107
82 6D-1 0.00044 0.00158
83 6D+2 0.00000 0.00000 0.00334
84 6D-2 0.00000 0.00000 -0.00034 0.00373
85 7 H 1S 0.00000 0.00000 -0.00094 0.00028 0.38632
86 2S 0.00000 0.00000 0.00017 0.00142 0.13812
87 3PX 0.00000 0.00000 -0.00020 0.00025 -0.02568
88 3PY 0.00000 0.00000 0.00038 -0.00006 -0.01483
89 3PZ 0.00039 0.00051 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00061 -0.00105 -0.02999
91 2S 0.00000 0.00000 0.00129 -0.00224 -0.02683
92 3PX 0.00000 0.00000 0.00007 -0.00016 -0.00148
93 3PY 0.00000 0.00000 -0.00007 0.00007 -0.00315
94 3PZ -0.00006 0.00004 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00022 0.00095 -0.01608
96 2S 0.00000 0.00000 -0.00132 0.00057 -0.01230
97 3PX 0.00000 0.00000 0.00006 0.00046 0.00068
98 3PY 0.00000 0.00000 0.00017 -0.00008 -0.00039
99 3PZ -0.00025 -0.00059 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 -0.00141 0.01917 0.00382
101 2S 0.00000 0.00000 0.00141 0.00911 0.00672
102 3PX 0.00000 0.00000 -0.00036 0.00065 0.00014
103 3PY 0.00000 0.00000 -0.00074 0.00089 0.00008
104 3PZ 0.00002 -0.00074 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.01131 -0.01959 -0.01608
106 2S 0.00000 0.00000 0.00593 -0.01027 -0.01230
107 3PX 0.00000 0.00000 0.00081 -0.00050 0.00000
108 3PY 0.00000 0.00000 0.00043 0.00081 0.00079
109 3PZ 0.00047 -0.00027 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 -0.01590 0.01081 -0.02999
111 2S 0.00000 0.00000 -0.00860 0.00334 -0.02683
112 3PX 0.00000 0.00000 0.00015 -0.00062 -0.00347
113 3PY 0.00000 0.00000 0.00053 -0.00109 0.00029
114 3PZ 0.00065 0.00035 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.05555
87 3PX -0.00803 0.00203
88 3PY -0.00463 0.00100 0.00087
89 3PZ 0.00000 0.00000 0.00000 0.00040
90 8 H 1S -0.02683 -0.00148 0.00315 0.00000 0.38632
91 2S -0.01557 0.00015 0.00245 0.00000 0.13812
92 3PX 0.00015 0.00022 -0.00001 0.00000 -0.02568
93 3PY -0.00245 0.00001 -0.00006 0.00000 0.01483
94 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
95 9 H 1S -0.01230 0.00068 -0.00039 0.00000 -0.02999
96 2S -0.00804 0.00066 -0.00052 0.00000 -0.02683
97 3PX 0.00078 0.00004 -0.00004 0.00000 -0.00347
98 3PY -0.00031 0.00004 0.00004 0.00000 -0.00029
99 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
100 10 H 1S 0.00672 -0.00014 -0.00008 0.00000 -0.01608
101 2S 0.00786 0.00008 0.00005 0.00000 -0.01230
102 3PX -0.00008 -0.00007 -0.00002 0.00000 0.00000
103 3PY -0.00005 -0.00002 -0.00005 0.00000 -0.00079
104 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00000
105 11 H 1S -0.01230 0.00000 0.00079 0.00000 0.00382
106 2S -0.00804 -0.00012 0.00083 0.00000 0.00672
107 3PX 0.00012 0.00004 0.00004 0.00000 0.00014
108 3PY 0.00083 -0.00004 0.00004 0.00000 -0.00008
109 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
110 12 H 1S -0.02683 0.00199 -0.00286 0.00000 -0.01608
111 2S -0.01557 0.00220 -0.00110 0.00000 -0.01230
112 3PX -0.00205 0.00001 0.00013 0.00000 0.00068
113 3PY 0.00136 0.00011 0.00015 0.00000 0.00039
114 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
91 92 93 94 95
91 2S 0.05555
92 3PX -0.00803 0.00203
93 3PY 0.00463 -0.00100 0.00087
94 3PZ 0.00000 0.00000 0.00000 0.00040
95 9 H 1S -0.02683 0.00199 0.00286 0.00000 0.38632
96 2S -0.01557 0.00220 0.00110 0.00000 0.13812
97 3PX -0.00205 0.00001 -0.00013 0.00000 0.00000
98 3PY -0.00136 -0.00011 0.00015 0.00000 0.02965
99 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
100 10 H 1S -0.01230 0.00000 -0.00079 0.00000 -0.02999
101 2S -0.00804 -0.00012 -0.00083 0.00000 -0.02683
102 3PX 0.00012 0.00004 -0.00004 0.00000 -0.00199
103 3PY -0.00083 0.00004 0.00004 0.00000 0.00286
104 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
105 11 H 1S 0.00672 -0.00014 0.00008 0.00000 -0.01608
106 2S 0.00786 0.00008 -0.00005 0.00000 -0.01230
107 3PX -0.00008 -0.00007 0.00002 0.00000 -0.00068
108 3PY 0.00005 0.00002 -0.00005 0.00000 -0.00039
109 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00000
110 12 H 1S -0.01230 0.00068 0.00039 0.00000 0.00382
111 2S -0.00804 0.00066 0.00052 0.00000 0.00672
112 3PX 0.00078 0.00004 0.00004 0.00000 0.00000
113 3PY 0.00031 -0.00004 0.00004 0.00000 -0.00016
114 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
96 97 98 99 100
96 2S 0.05555
97 3PX 0.00000 0.00029
98 3PY 0.00927 0.00000 0.00260
99 3PZ 0.00000 0.00000 0.00000 0.00040
100 10 H 1S -0.02683 0.00347 -0.00029 0.00000 0.38632
101 2S -0.01557 0.00205 -0.00136 0.00000 0.13812
102 3PX -0.00220 0.00001 0.00011 0.00000 0.02568
103 3PY 0.00110 0.00013 0.00015 0.00000 0.01483
104 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
105 11 H 1S -0.01230 -0.00068 -0.00039 0.00000 -0.02999
106 2S -0.00804 -0.00078 -0.00031 0.00000 -0.02683
107 3PX -0.00066 0.00004 -0.00004 0.00000 0.00148
108 3PY -0.00052 0.00004 0.00004 0.00000 0.00315
109 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
110 12 H 1S 0.00672 0.00000 0.00016 0.00000 -0.01608
111 2S 0.00786 0.00000 -0.00009 0.00000 -0.01230
112 3PX 0.00000 -0.00004 0.00000 0.00000 -0.00068
113 3PY 0.00009 0.00000 -0.00008 0.00000 0.00039
114 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00000
101 102 103 104 105
101 2S 0.05555
102 3PX 0.00803 0.00203
103 3PY 0.00463 0.00100 0.00087
104 3PZ 0.00000 0.00000 0.00000 0.00040
105 11 H 1S -0.02683 0.00148 -0.00315 0.00000 0.38632
106 2S -0.01557 -0.00015 -0.00245 0.00000 0.13812
107 3PX -0.00015 0.00022 -0.00001 0.00000 0.02568
108 3PY 0.00245 0.00001 -0.00006 0.00000 -0.01483
109 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
110 12 H 1S -0.01230 -0.00068 0.00039 0.00000 -0.02999
111 2S -0.00804 -0.00066 0.00052 0.00000 -0.02683
112 3PX -0.00078 0.00004 -0.00004 0.00000 0.00347
113 3PY 0.00031 0.00004 0.00004 0.00000 0.00029
114 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
106 107 108 109 110
106 2S 0.05555
107 3PX 0.00803 0.00203
108 3PY -0.00463 -0.00100 0.00087
109 3PZ 0.00000 0.00000 0.00000 0.00040
110 12 H 1S -0.02683 -0.00199 -0.00286 0.00000 0.38632
111 2S -0.01557 -0.00220 -0.00110 0.00000 0.13812
112 3PX 0.00205 0.00001 -0.00013 0.00000 0.00000
113 3PY 0.00136 -0.00011 0.00015 0.00000 -0.02965
114 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
111 112 113 114
111 2S 0.05555
112 3PX 0.00000 0.00029
113 3PY -0.00927 0.00000 0.00260
114 3PZ 0.00000 0.00000 0.00000 0.00040
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06257
2 2S -0.02267 0.29332
3 3S -0.02285 0.17033 0.17388
4 4PX 0.00000 0.00000 0.00000 0.41229
5 4PY 0.00000 0.00000 0.00000 0.00000 0.38870
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.07519 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07149
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00056 0.00004 -0.00204 -0.00068
16 2S -0.00056 0.01168 0.00314 0.03020 0.01002
17 3S 0.00004 0.00314 -0.01531 0.02045 0.00902
18 4PX -0.00204 0.03013 0.02376 0.04928 0.02445
19 4PY -0.00068 0.01009 0.00571 0.02644 0.00020
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00128 0.01558 0.01291 0.00581 0.00831
22 5PY -0.00087 0.00817 0.00563 0.00730 -0.00160
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00015 0.00085 0.00021 0.00046 0.00017
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00017 0.00124 0.00029 0.00000 0.00547
28 6D-2 -0.00057 0.00392 0.00161 0.00556 0.00000
29 3 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
30 2S 0.00000 -0.00007 -0.00009 -0.00011 -0.00020
31 3S -0.00001 -0.00009 0.00305 -0.00068 -0.00323
32 4PX 0.00000 -0.00004 -0.00127 -0.00004 -0.00008
33 4PY 0.00000 -0.00027 -0.00263 -0.00034 -0.00054
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00005 -0.00083 -0.00203 -0.00014 -0.00053
36 5PY 0.00011 -0.00176 -0.00420 -0.00167 -0.00472
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.00000 -0.00003 0.00001 0.00003
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 -0.00006 0.00000 0.00003
42 6D-2 0.00000 0.00016 0.00052 0.00020 0.00022
43 4 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000
44 2S 0.00000 -0.00001 -0.00031 0.00000 -0.00002
45 3S 0.00002 -0.00031 -0.00266 0.00000 -0.00090
46 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
47 4PY 0.00000 -0.00002 -0.00090 0.00000 -0.00008
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 -0.00028 0.00000
50 5PY 0.00008 -0.00101 -0.00408 0.00000 -0.00078
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86 2S 0.00000 0.00000 0.00000 0.00000 0.00001
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00000 0.00000 0.00000 0.00001
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00003 0.00000 0.00000 0.00031 0.00053
96 2S 0.00000 0.00000 0.00000 0.00025 0.00024
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
98 3PY 0.00001 0.00000 0.00000 0.00001 0.00007
99 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000
100 10 H 1S 0.00058 0.00000 0.00000 0.00199 0.00596
101 2S 0.00000 0.00000 0.00000 0.00020 0.00060
102 3PX 0.00003 0.00000 0.00000 -0.00011 0.00011
103 3PY 0.00001 0.00000 0.00000 -0.00016 -0.00011
104 3PZ 0.00000 -0.00019 -0.00006 0.00000 0.00000
105 11 H 1S 0.00003 0.00000 0.00000 0.00005 0.00079
106 2S 0.00000 0.00000 0.00000 -0.00007 0.00056
107 3PX 0.00000 0.00000 0.00000 0.00001 0.00001
108 3PY 0.00001 0.00000 0.00000 0.00003 0.00006
109 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
111 2S 0.00000 0.00000 0.00000 0.00002 -0.00001
112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 6 C 1S 2.06257
72 2S -0.02267 0.29332
73 3S -0.02285 0.17033 0.17388
74 4PX 0.00000 0.00000 0.00000 0.39460
75 4PY 0.00000 0.00000 0.00000 0.00000 0.40639
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.07241 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.07426
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00027 0.00000 0.00000
86 2S -0.00001 0.00016 0.00127 0.00048 0.00004
87 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
91 2S 0.00000 -0.00002 -0.00006 -0.00002 -0.00001
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00027 0.00000 0.00000
96 2S -0.00001 0.00016 0.00127 0.00001 0.00052
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00001 -0.00056 -0.00667 -0.00027 -0.00139
101 2S 0.00023 -0.00291 -0.00910 -0.00169 -0.00406
102 3PX 0.00000 -0.00001 -0.00017 0.00001 -0.00003
103 3PY 0.00000 0.00005 0.00004 -0.00001 0.00023
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.00431 0.05165 0.05971 0.10094 0.03365
106 2S -0.00121 0.01268 0.02156 0.02092 0.00697
107 3PX -0.00086 0.00593 0.00276 0.00341 0.00382
108 3PY -0.00029 0.00198 0.00092 0.00382 0.00016
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.00001 -0.00056 -0.00667 -0.00058 -0.00109
111 2S 0.00023 -0.00291 -0.00910 -0.00111 -0.00464
112 3PX 0.00000 0.00004 0.00013 0.00007 0.00004
113 3PY 0.00000 0.00000 -0.00026 0.00001 0.00007
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 4PZ 0.29859
77 5PX 0.00000 0.05149
78 5PY 0.00000 0.00000 0.05140
79 5PZ 0.11736 0.00000 0.00000 0.16659
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00040
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00081 0.00007 0.00000 0.00000
86 2S 0.00000 0.00274 0.00021 0.00000 0.00000
87 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000
91 2S 0.00000 -0.00026 -0.00009 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00001 0.00087 0.00000 0.00000
96 2S 0.00000 0.00009 0.00286 0.00000 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00003 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00100 -0.00527 0.00000 0.00003
101 2S 0.00000 -0.00129 -0.00615 0.00000 0.00000
102 3PX 0.00000 -0.00003 -0.00013 0.00000 0.00000
103 3PY 0.00000 0.00001 0.00039 0.00000 0.00001
104 3PZ 0.00003 0.00000 0.00000 0.00032 0.00000
105 11 H 1S 0.00000 0.04456 0.01485 0.00000 0.00058
106 2S 0.00000 0.01758 0.00586 0.00000 0.00000
107 3PX 0.00000 -0.00023 0.00055 0.00000 0.00003
108 3PY 0.00000 0.00055 0.00024 0.00000 0.00001
109 3PZ 0.00250 0.00000 0.00000 0.00240 0.00000
110 12 H 1S 0.00000 -0.00350 -0.00078 0.00000 0.00003
111 2S 0.00000 -0.00249 -0.00495 0.00000 0.00000
112 3PX 0.00000 0.00006 0.00006 0.00000 0.00000
113 3PY 0.00000 -0.00010 0.00022 0.00000 0.00001
114 3PZ 0.00003 0.00000 0.00000 0.00032 0.00000
81 82 83 84 85
81 6D+1 0.00107
82 6D-1 0.00000 0.00158
83 6D+2 0.00000 0.00000 0.00334
84 6D-2 0.00000 0.00000 0.00000 0.00373
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38632
86 2S 0.00000 0.00000 0.00000 0.00001 0.09460
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016
91 2S 0.00000 0.00000 0.00000 0.00001 -0.00218
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00000 0.00002 -0.00001 -0.00001
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00005 0.00079 0.00000
101 2S 0.00000 0.00000 -0.00007 0.00056 0.00000
102 3PX 0.00000 0.00000 0.00001 0.00001 0.00000
103 3PY 0.00000 0.00000 0.00003 0.00006 0.00000
104 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.00199 0.00596 0.00000
106 2S 0.00000 0.00000 0.00020 0.00060 -0.00001
107 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000
108 3PY 0.00000 0.00000 -0.00016 -0.00011 0.00000
109 3PZ -0.00019 -0.00006 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 0.00031 0.00053 -0.00016
111 2S 0.00000 0.00000 0.00025 0.00024 -0.00218
112 3PX 0.00000 0.00000 0.00000 0.00002 -0.00002
113 3PY 0.00000 0.00000 0.00001 0.00007 0.00000
114 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.05555
87 3PX 0.00000 0.00203
88 3PY 0.00000 0.00000 0.00087
89 3PZ 0.00000 0.00000 0.00000 0.00040
90 8 H 1S -0.00218 0.00000 -0.00002 0.00000 0.38632
91 2S -0.00411 0.00000 -0.00017 0.00000 0.09460
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00017 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00016
96 2S -0.00015 0.00000 0.00000 0.00000 -0.00218
97 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
101 2S 0.00004 0.00000 0.00000 0.00000 -0.00001
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000
106 2S -0.00015 0.00000 0.00000 0.00000 0.00000
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.00218 -0.00001 -0.00001 0.00000 0.00000
111 2S -0.00411 -0.00013 -0.00004 0.00000 -0.00001
112 3PX -0.00012 0.00000 0.00000 0.00000 0.00000
113 3PY -0.00005 0.00000 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 2S 0.05555
92 3PX 0.00000 0.00203
93 3PY 0.00000 0.00000 0.00087
94 3PZ 0.00000 0.00000 0.00000 0.00040
95 9 H 1S -0.00218 -0.00001 -0.00001 0.00000 0.38632
96 2S -0.00411 -0.00013 -0.00004 0.00000 0.09460
97 3PX -0.00012 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00005 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00016
101 2S -0.00015 0.00000 0.00000 0.00000 -0.00218
102 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001
103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
106 2S 0.00004 0.00000 0.00000 0.00000 -0.00001
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000
111 2S -0.00015 0.00000 0.00000 0.00000 0.00000
112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 2S 0.05555
97 3PX 0.00000 0.00029
98 3PY 0.00000 0.00000 0.00260
99 3PZ 0.00000 0.00000 0.00000 0.00040
100 10 H 1S -0.00218 -0.00002 0.00000 0.00000 0.38632
101 2S -0.00411 -0.00012 -0.00005 0.00000 0.09460
102 3PX -0.00013 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00004 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00016
106 2S -0.00015 0.00000 0.00000 0.00000 -0.00218
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
111 2S 0.00004 0.00000 0.00000 0.00000 -0.00001
112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 2S 0.05555
102 3PX 0.00000 0.00203
103 3PY 0.00000 0.00000 0.00087
104 3PZ 0.00000 0.00000 0.00000 0.00040
105 11 H 1S -0.00218 0.00000 -0.00002 0.00000 0.38632
106 2S -0.00411 0.00000 -0.00017 0.00000 0.09460
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY -0.00017 0.00000 0.00000 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00016
111 2S -0.00015 0.00000 0.00000 0.00000 -0.00218
112 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002
113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 2S 0.05555
107 3PX 0.00000 0.00203
108 3PY 0.00000 0.00000 0.00087
109 3PZ 0.00000 0.00000 0.00000 0.00040
110 12 H 1S -0.00218 -0.00001 -0.00001 0.00000 0.38632
111 2S -0.00411 -0.00013 -0.00004 0.00000 0.09460
112 3PX -0.00012 0.00000 0.00000 0.00000 0.00000
113 3PY -0.00005 0.00000 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114
111 2S 0.05555
112 3PX 0.00000 0.00029
113 3PY 0.00000 0.00000 0.00260
114 3PZ 0.00000 0.00000 0.00000 0.00040
Gross orbital populations:
1
1 1 C 1S 1.99868
2 2S 0.66791
3 3S 0.43192
4 4PX 0.75699
5 4PY 0.72294
6 4PZ 0.52789
7 5PX 0.19284
8 5PY 0.19624
9 5PZ 0.44556
10 6D 0 0.00423
11 6D+1 0.01527
12 6D-1 0.00551
13 6D+2 0.03222
14 6D-2 0.02396
15 2 C 1S 1.99868
16 2S 0.66791
17 3S 0.43192
18 4PX 0.73145
19 4PY 0.74848
20 4PZ 0.52789
21 5PX 0.19539
22 5PY 0.19369
23 5PZ 0.44556
24 6D 0 0.00423
25 6D+1 0.00795
26 6D-1 0.01283
27 6D+2 0.02603
28 6D-2 0.03015
29 3 C 1S 1.99868
30 2S 0.66791
31 3S 0.43192
32 4PX 0.73145
33 4PY 0.74848
34 4PZ 0.52789
35 5PX 0.19539
36 5PY 0.19369
37 5PZ 0.44556
38 6D 0 0.00423
39 6D+1 0.00795
40 6D-1 0.01283
41 6D+2 0.02603
42 6D-2 0.03015
43 4 C 1S 1.99868
44 2S 0.66791
45 3S 0.43192
46 4PX 0.75699
47 4PY 0.72294
48 4PZ 0.52789
49 5PX 0.19284
50 5PY 0.19624
51 5PZ 0.44556
52 6D 0 0.00423
53 6D+1 0.01527
54 6D-1 0.00551
55 6D+2 0.03222
56 6D-2 0.02396
57 5 C 1S 1.99868
58 2S 0.66791
59 3S 0.43192
60 4PX 0.73145
61 4PY 0.74848
62 4PZ 0.52789
63 5PX 0.19539
64 5PY 0.19369
65 5PZ 0.44556
66 6D 0 0.00423
67 6D+1 0.00795
68 6D-1 0.01283
69 6D+2 0.02603
70 6D-2 0.03015
71 6 C 1S 1.99868
72 2S 0.66791
73 3S 0.43192
74 4PX 0.73145
75 4PY 0.74848
76 4PZ 0.52789
77 5PX 0.19539
78 5PY 0.19369
79 5PZ 0.44556
80 6D 0 0.00423
81 6D+1 0.00795
82 6D-1 0.01283
83 6D+2 0.02603
84 6D-2 0.03015
85 7 H 1S 0.76347
86 2S 0.18254
87 3PX 0.01763
88 3PY 0.00844
89 3PZ 0.00576
90 8 H 1S 0.76347
91 2S 0.18254
92 3PX 0.01763
93 3PY 0.00844
94 3PZ 0.00576
95 9 H 1S 0.76347
96 2S 0.18254
97 3PX 0.00385
98 3PY 0.02223
99 3PZ 0.00576
100 10 H 1S 0.76347
101 2S 0.18254
102 3PX 0.01763
103 3PY 0.00844
104 3PZ 0.00576
105 11 H 1S 0.76347
106 2S 0.18254
107 3PX 0.01763
108 3PY 0.00844
109 3PZ 0.00576
110 12 H 1S 0.76347
111 2S 0.18254
112 3PX 0.00385
113 3PY 0.02223
114 3PZ 0.00576
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.686658 0.557371 -0.051801 -0.037434 -0.051801 0.557371
2 C 0.557371 4.686658 0.557371 -0.051801 -0.037434 -0.051801
3 C -0.051801 0.557371 4.686658 0.557371 -0.051801 -0.037434
4 C -0.037434 -0.051801 0.557371 4.686658 0.557371 -0.051801
5 C -0.051801 -0.037434 -0.051801 0.557371 4.686658 0.557371
6 C 0.557371 -0.051801 -0.037434 -0.051801 0.557371 4.686658
7 H -0.035950 0.421962 -0.035950 0.006083 -0.000430 0.006083
8 H 0.006083 -0.035950 0.421962 -0.035950 0.006083 -0.000430
9 H -0.000430 0.006083 -0.035950 0.421962 -0.035950 0.006083
10 H 0.006083 -0.000430 0.006083 -0.035950 0.421962 -0.035950
11 H -0.035950 0.006083 -0.000430 0.006083 -0.035950 0.421962
12 H 0.421962 -0.035950 0.006083 -0.000430 0.006083 -0.035950
7 8 9 10 11 12
1 C -0.035950 0.006083 -0.000430 0.006083 -0.035950 0.421962
2 C 0.421962 -0.035950 0.006083 -0.000430 0.006083 -0.035950
3 C -0.035950 0.421962 -0.035950 0.006083 -0.000430 0.006083
4 C 0.006083 -0.035950 0.421962 -0.035950 0.006083 -0.000430
5 C -0.000430 0.006083 -0.035950 0.421962 -0.035950 0.006083
6 C 0.006083 -0.000430 0.006083 -0.035950 0.421962 -0.035950
7 H 0.634355 -0.009002 -0.000177 0.000040 -0.000177 -0.009002
8 H -0.009002 0.634355 -0.009002 -0.000177 0.000040 -0.000177
9 H -0.000177 -0.009002 0.634355 -0.009002 -0.000177 0.000040
10 H 0.000040 -0.000177 -0.009002 0.634355 -0.009002 -0.000177
11 H -0.000177 0.000040 -0.000177 -0.009002 0.634355 -0.009002
12 H -0.009002 -0.000177 0.000040 -0.000177 -0.009002 0.634355
Mulliken charges:
1
1 C -0.022163
2 C -0.022163
3 C -0.022163
4 C -0.022163
5 C -0.022163
6 C -0.022163
7 H 0.022163
8 H 0.022163
9 H 0.022163
10 H 0.022163
11 H 0.022163
12 H 0.022163
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 C 0.000000
3 C 0.000000
4 C 0.000000
5 C 0.000000
6 C 0.000000
Electronic spatial extent (au): <R**2>= 457.5412
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= -31.7607 YY= -31.7607 ZZ= -40.3366
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.8586 YY= 2.8586 ZZ= -5.7173
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= -269.1347 YYYY= -269.1347 ZZZZ= -46.2504 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -89.7116 XXZZ= -62.7789 YYZZ= -62.7789
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.038798192295D+02 E-N=-9.446987341936D+02 KE= 2.305483642672D+02
Symmetry AG KE= 7.445340444541D+01
Symmetry B1G KE= 3.766352536182D+01
Symmetry B2G KE= 2.062785138978D+00
Symmetry B3G KE= 2.062785138978D+00
Symmetry AU KE= 3.119232200631D-16
Symmetry B1U KE= 1.752001498888D+00
Symmetry B2U KE= 7.211505109566D+01
Symmetry B3U KE= 4.043881158745D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.237910 16.015165
2 (E1U)--O -11.237350 16.020988
3 (E1U)--O -11.237350 16.020988
4 (E2G)--O -11.236142 16.032077
5 (E2G)--O -11.236142 16.032077
6 (B1U)--O -11.235555 16.037248
7 (A1G)--O -1.149500 1.464491
8 (E1U)--O -1.013785 1.572090
9 (E1U)--O -1.013785 1.572090
10 (E2G)--O -0.822306 1.430790
11 (E2G)--O -0.822306 1.430790
12 (A1G)--O -0.706957 0.915284
13 (B1U)--O -0.641699 1.250147
14 (B2U)--O -0.615809 1.449275
15 (E1U)--O -0.585268 1.177053
16 (E1U)--O -0.585268 1.177053
17 (A2U)--O -0.499775 0.876001
18 (E2G)--O -0.491142 1.368896
19 (E2G)--O -0.491142 1.368896
20 (E1G)--O -0.333844 1.031393
21 (E1G)--O -0.333844 1.031393
22 (E2U)--V 0.137913 1.144510
23 (E2U)--V 0.137913 1.144510
24 (A1G)--V 0.182985 0.604097
25 (E1U)--V 0.220264 0.567104
26 (E1U)--V 0.220264 0.567104
27 (E2G)--V 0.256104 0.659186
28 (E2G)--V 0.256104 0.659186
29 (B1U)--V 0.273260 0.608825
30 (B2G)--V 0.351995 1.314188
31 (E2G)--V 0.438308 1.201804
32 (E2G)--V 0.438308 1.201804
33 (E1U)--V 0.470768 1.226660
34 (E1U)--V 0.470768 1.226660
35 (B2U)--V 0.584766 1.290551
36 (A1G)--V 0.590185 1.370101
37 (B1U)--V 0.676255 2.460064
38 (A2U)--V 0.680181 1.837169
39 (A1G)--V 0.712890 1.594009
40 (E1G)--V 0.731580 1.822639
41 (E1G)--V 0.731580 1.822639
42 (E1U)--V 0.741599 1.854098
43 (E1U)--V 0.741599 1.854098
44 (A2G)--V 0.744838 1.338875
45 (E2G)--V 0.745200 2.205703
46 (E2G)--V 0.745200 2.205703
47 (E2U)--V 0.823194 2.113970
48 (E2U)--V 0.823194 2.113970
49 (E1U)--V 0.853623 1.857006
50 (E1U)--V 0.853623 1.857006
51 (E2G)--V 0.890295 2.311201
52 (E2G)--V 0.890295 2.311201
53 (B2G)--V 0.911048 2.352357
54 (B1U)--V 0.990129 2.630252
55 (A1G)--V 0.998437 1.981031
56 (A2U)--V 1.048469 1.653478
57 (E1U)--V 1.107175 2.215226
58 (E1U)--V 1.107175 2.215226
59 (A2G)--V 1.127994 2.888010
60 (B1G)--V 1.152840 1.800061
61 (E2G)--V 1.204362 1.913745
62 (E2G)--V 1.204362 1.913745
63 (E1G)--V 1.246039 1.849086
64 (E1G)--V 1.246039 1.849086
65 (E1U)--V 1.247098 2.038205
66 (E1U)--V 1.247098 2.038205
67 (B1U)--V 1.315636 2.549940
68 (E2U)--V 1.321042 1.964909
69 (E2U)--V 1.321042 1.964909
70 (A1G)--V 1.472219 2.156098
71 (E2G)--V 1.517068 2.160167
72 (E2G)--V 1.517068 2.160167
73 (B2U)--V 1.719939 2.466321
74 (E2U)--V 1.745074 2.352916
75 (E2U)--V 1.745074 2.352916
76 (B2G)--V 1.769040 2.207419
77 (A1G)--V 1.815484 2.589272
78 (E2G)--V 1.873258 2.690632
79 (E2G)--V 1.873258 2.690632
80 (E1U)--V 1.901575 2.771415
81 (E1U)--V 1.901575 2.771415
82 (A2U)--V 1.901645 2.334193
83 (E1G)--V 1.954233 2.390644
84 (E1G)--V 1.954233 2.390644
85 (E1U)--V 1.965563 2.571555
86 (E1U)--V 1.965563 2.571555
87 (B1U)--V 1.965646 2.668358
88 (E1G)--V 2.094099 2.839577
89 (E1G)--V 2.094099 2.839577
90 (B2U)--V 2.129112 2.617834
91 (E1U)--V 2.150414 3.630835
92 (E1U)--V 2.150414 3.630835
93 (A2G)--V 2.169122 3.136165
94 (E2G)--V 2.171612 3.654274
95 (E2G)--V 2.171612 3.654274
96 (E2U)--V 2.270694 2.756115
97 (E2U)--V 2.270694 2.756115
98 (E2G)--V 2.288985 3.098612
99 (E2G)--V 2.288985 3.098612
100 (B1U)--V 2.335583 3.580546
101 (A1U)--V 2.503235 3.117710
102 (B2G)--V 2.568836 3.148056
103 (A1G)--V 2.715996 4.282223
104 (E2G)--V 2.769937 4.099445
105 (E2G)--V 2.769937 4.099445
106 (E1U)--V 2.799365 4.604778
107 (E1U)--V 2.799365 4.604778
108 (E1U)--V 2.976162 3.894794
109 (E1U)--V 2.976162 3.894794
110 (B1U)--V 3.008351 4.364478
111 (A2G)--V 3.144832 4.454067
112 (E2G)--V 3.288550 4.692256
113 (E2G)--V 3.288550 4.692256
114 (B1U)--V 4.047187 5.342588
Total kinetic energy from orbitals= 2.305483642672D+02
Leave Link 601 at Tue Nov 3 21:04:36 2020, MaxMem= 33554432 cpu: 17.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C6H6\LOOS\03-Nov-2020\0\\
#p CCSD(T)/cc-pvdz pop=full unit=au\\benzene\\0,1\C,0,0.,1.3925031803,
0.\C,0,-1.2059431313,0.6962515928,0.\C,0,-1.2059431313,-0.6962515928,0
.\C,0,0.,-1.3925031803,0.\C,0,1.2059431313,-0.6962515928,0.\C,0,1.2059
431313,0.6962515928,0.\H,0,-2.1417167597,1.2365207473,0.\H,0,-2.141716
7597,-1.2365207473,0.\H,0,0.,-2.4730414999,0.\H,0,2.1417167597,-1.2365
207473,0.\H,0,2.1417167597,1.2365207473,0.\H,0,0.,2.4730414999,0.\\Ver
sion=ES64L-G09RevD.01\State=1-A1G\HF=-230.722245\MP2=-231.5045771\MP3=
-231.5386321\MP4D=-231.5592276\MP4DQ=-231.5370619\MP4SDQ=-231.5425884\
CCSD=-231.5440337\CCSD(T)=-231.5797739\RMSD=1.907e-09\PG=D06H [3C2'(H1
C1.C1H1)]\\@
SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL.
Job cpu time: 0 days 3 hours 55 minutes 1.4 seconds.
File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Nov 3 21:04:36 2020.
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