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Ec/output/MP5/benzene_MP5.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_MP5.inp
Output=benzene_MP5.out
Initial command:
MP5
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145343/Gau-15432.inp" -scrdir="/mnt/beegfs/tmpdir/1145343/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 15433.
MP5 and CCSD(T)
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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
MP5
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5-Nov-2020
MP5 and CCSD(T)
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******************************************
MP5
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%mem=480gb
%nproc=16
Will use up to 16 processors via shared memory.
MP5 and CCSD(T)
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-------------------------------
#p MP5/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=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
MP5
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Leave Link 1 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 1.0
MP5 and CCSD(T)
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(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
MP5
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Leave Link 101 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.8
MP5 and CCSD(T)
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(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
MP5
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Leave Link 202 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.2
MP5 and CCSD(T)
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(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 2 integral format.
Two-electron integral symmetry is turned on.
MP5
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Leave Link 301 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.7
MP5 and CCSD(T)
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(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
MP5
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Leave Link 302 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 2.7
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
MP5
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Leave Link 303 at Thu Nov 5 11:47:40 2020, MaxMem= 64424509440 cpu: 0.7
MP5 and CCSD(T)
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(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:
Alpha Orbitals:
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)
Beta Orbitals:
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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
MP5
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Leave Link 401 at Thu Nov 5 11:47:40 2020, MaxMem= 64424509440 cpu: 3.6
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
MP5
2020-11-06 00:00:20 +01:00
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=24407546.
IVT= 66194 IEndB= 66194 NGot= 64424509440 MDV= 64418752907
LenX= 64418752907 LenY= 64418738066
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
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:
MP5
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E= -230.472762441618
MP5 and CCSD(T)
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DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
MP5
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NSaved= 1 IEnMin= 1 EnMin= -230.472762441618 IErMin= 1 ErrMin= 4.77D-02
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00
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
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= -230.685890199326 Delta-E= -0.213127757707 Rises=F Damp=F
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -230.685890199326 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.03D+00
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
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:
MP5
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E= -230.720258878990 Delta-E= -0.034368679664 Rises=F Damp=F
MP5 and CCSD(T)
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DIIS: error= 4.90D-03 at cycle 3 NSaved= 3.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 3 IEnMin= 3 EnMin= -230.720258878990 IErMin= 3 ErrMin= 4.90D-03
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.43D-01
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
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:
MP5
2020-11-06 00:00:20 +01:00
E= -230.722207673464 Delta-E= -0.001948794474 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 6.13D-04 at cycle 4 NSaved= 4.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 4 IEnMin= 4 EnMin= -230.722207673464 IErMin= 4 ErrMin= 6.13D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 7.51D-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
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:
MP5
2020-11-06 00:00:20 +01:00
E= -230.722242949662 Delta-E= -0.000035276198 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.42D-04 at cycle 5 NSaved= 5.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 5 IEnMin= 5 EnMin= -230.722242949662 IErMin= 5 ErrMin= 1.42D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 8.21D-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
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:
MP5
2020-11-06 00:00:20 +01:00
E= -230.722244975862 Delta-E= -0.000002026200 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 7.26D-06 at cycle 6 NSaved= 6.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 6 IEnMin= 6 EnMin= -230.722244975862 IErMin= 6 ErrMin= 7.26D-06
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.74D-06
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
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:
MP5
2020-11-06 00:00:20 +01:00
E= -230.722244985590 Delta-E= -0.000000009728 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 6.60D-07 at cycle 7 NSaved= 7.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 7 IEnMin= 7 EnMin= -230.722244985590 IErMin= 7 ErrMin= 6.60D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.74D-08
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
Gap= 0.472 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.73D-09 OVMax= 3.10D-06
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Cycle 8 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -230.722244985702 Delta-E= -0.000000000112 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 8.68D-08 at cycle 8 NSaved= 8.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 8 IEnMin= 8 EnMin= -230.722244985702 IErMin= 8 ErrMin= 8.68D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.02D-10
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
Gap= 0.472 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.12D-10 OVMax= 3.27D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Cycle 9 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -230.722244985705 Delta-E= -0.000000000003 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.32D-08 at cycle 9 NSaved= 9.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 9 IEnMin= 9 EnMin= -230.722244985705 IErMin= 9 ErrMin= 1.32D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 2.63D-12
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
Gap= 0.472 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=1.91D-09 MaxDP=2.57D-08 DE=-2.79D-12 OVMax= 5.76D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
SCF Done: E(UHF) = -230.722244986 A.U. after 9 cycles
NFock= 9 Conv=0.19D-08 -V/T= 2.0008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
MP5
2020-11-06 00:00:20 +01:00
Leave Link 502 at Thu Nov 5 11:47:41 2020, MaxMem= 64424509440 cpu: 16.6
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
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
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
**** Warning!!: The largest beta MO coefficient is 0.12852847D+02
MP5
2020-11-06 00:00:20 +01:00
Leave Link 801 at Thu Nov 5 11:47:41 2020, MaxMem= 64424509440 cpu: 1.3
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
MP5
2020-11-06 00:00:20 +01:00
Open-shell transformation, MDV= 64424509440 ITran=5 ISComp=1.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Semi-Direct transformation.
MP5
2020-11-06 00:00:20 +01:00
ModeAB= 4 MOrb= 108 LenV= 64423975837
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 17667846 LTotXX= 17667846 LenRXX= 52312842
LTotAB= 34644996 MaxLAS= 12807936 LenRXY= 0
MP5
2020-11-06 00:00:20 +01:00
NonZer= 69980688 LenScr= 105512960 LnRSAI= 25380864
LnScr1= 38666240 LExtra= 0 Total= 221872906
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MaxDsk= -1 SrtSym= T ITran= 5
MP5
2020-11-06 00:00:20 +01:00
DoSDTr: NPSUse= 16
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
JobTyp=1 Pass 1: I= 1 to 108.
MP5
2020-11-06 00:00:20 +01:00
(rs|ai) integrals will be sorted in core.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
MP5
2020-11-06 00:00:20 +01:00
ModeAB= 4 MOrb= 108 LenV= 64423975837
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 17667846 LTotXX= 17667846 LenRXX= 17667846
LTotAB= 0 MaxLAS= 12807936 LenRXY= 0
NonZer= 35335692 LenScr= 53477376 LnRSAI= 25380864
LnScr1= 38666240 LExtra= 0 Total= 135192326
MaxDsk= -1 SrtSym= T ITran= 5
MP5
2020-11-06 00:00:20 +01:00
DoSDTr: NPSUse= 16
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
JobTyp=2 Pass 1: I= 1 to 108.
MP5
2020-11-06 00:00:20 +01:00
(rs|ai) integrals will be sorted in core.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Begin second half transformation for I= 100.
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
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.23072224499D+03 E(PMP2)= -0.23150457706D+03
MP5
2020-11-06 00:00:20 +01:00
Leave Link 804 at Thu Nov 5 11:47:52 2020, MaxMem= 64424509440 cpu: 172.2
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
MP5
2020-11-06 00:00:20 +01:00
CIDS: MDV= 64424509440.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.23153863213D+03
MP4(D)= -0.20595510D-01
MP4(S)= -0.55264691D-02
MP4(R+Q)= 0.22165734D-01
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 1100.00 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MP4(T)= -0.38196524D-01
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
E4(SDTQ)= -0.42152769D-01 UMP4(SDTQ)= -0.23158078490D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.23135124773D+03 E(CISD,4)= -0.23133169180D+03
Largest amplitude= 6.89D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1,s+2 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+3 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+4 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+5 0.00000 0.00000 -230.722245
s+1 to s+6 0.00000 0.00000 -230.722245
MP5
2020-11-06 00:00:20 +01:00
Leave Link 916 at Thu Nov 5 11:49:28 2020, MaxMem= 64424509440 cpu: 1469.7
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
MP5
2020-11-06 00:00:20 +01:00
UMP5: MDV=**********.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 1371327160 words of disk space.
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 8625.64 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Disk space used for TT scratch files : 2714704875 words
E5TTaaa = -0.18003099D-04
MP5
2020-11-06 00:00:20 +01:00
E5TTaab = -0.15189878D-02
E5TTabb = -0.15189878D-02
E5TTbbb = -0.18003099D-04
E5TT = -0.30739818D-02
E5TQ2 = 0.89563368D-02
EQQ2 = -0.51674017D-02
EMP5QQ(I) = 0.19329705175D-02
Time for triples= 10079.33 seconds.
EMP5DT = 0.26038680722D-02
EMP5(ST+TQ(I)) = 0.21748530474D-02
EMP5DQ = 0.30765224687D-02
EMP5DD = -0.51402605400D-02
EMP5SS = -0.11560787062D-02
EMP5SD = 0.55011786619D-03
DEMP5 = 0.47569460626D-02 MP5 = -0.23157602795D+03
Pade Approximates from MP energies
[1,0] = -0.23154018202D+03
[1,1] = -0.23136135776D+03
[2,1] = -0.23157879759D+03
Leave Link 915 at Thu Nov 5 14:30:20 2020, MaxMem= 64424509440 cpu: 149269.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
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)
Beta Orbitals:
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
Beta occ. eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614
Beta occ. eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231
Beta occ. eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527
Beta occ. eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384
Beta occ. eigenvalues -- -0.33384
Beta virt. eigenvalues -- 0.13791 0.13791 0.18298 0.22026 0.22026
Beta virt. eigenvalues -- 0.25610 0.25610 0.27326 0.35200 0.43831
Beta virt. eigenvalues -- 0.43831 0.47077 0.47077 0.58477 0.59019
Beta virt. eigenvalues -- 0.67626 0.68018 0.71289 0.73158 0.73158
Beta virt. eigenvalues -- 0.74160 0.74160 0.74484 0.74520 0.74520
Beta virt. eigenvalues -- 0.82319 0.82319 0.85362 0.85362 0.89030
Beta virt. eigenvalues -- 0.89030 0.91105 0.99013 0.99844 1.04847
Beta virt. eigenvalues -- 1.10718 1.10718 1.12799 1.15284 1.20436
Beta virt. eigenvalues -- 1.20436 1.24604 1.24604 1.24710 1.24710
Beta virt. eigenvalues -- 1.31564 1.32104 1.32104 1.47222 1.51707
Beta virt. eigenvalues -- 1.51707 1.71994 1.74507 1.74507 1.76904
Beta virt. eigenvalues -- 1.81548 1.87326 1.87326 1.90158 1.90158
Beta virt. eigenvalues -- 1.90165 1.95423 1.95423 1.96556 1.96556
Beta virt. eigenvalues -- 1.96565 2.09410 2.09410 2.12911 2.15041
Beta virt. eigenvalues -- 2.15041 2.16912 2.17161 2.17161 2.27069
Beta virt. eigenvalues -- 2.27069 2.28899 2.28899 2.33558 2.50323
Beta virt. eigenvalues -- 2.56884 2.71600 2.76994 2.76994 2.79937
Beta virt. eigenvalues -- 2.79937 2.97616 2.97616 3.00835 3.14483
Beta virt. eigenvalues -- 3.28855 3.28855 4.04719
Alpha 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
13 6D+2 -0.00011 0.00563 0.00995 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 -0.01906 -0.01526
15 2 C 1S -0.40728 -0.08995 -0.06266 -0.10853 -0.08425
16 2S -0.00781 0.17874 0.12288 0.21284 0.17195
17 3S 0.00775 0.09939 0.07376 0.12775 0.14143
18 4PX -0.00001 -0.05622 -0.06412 0.00562 -0.00651
19 4PY -0.00001 -0.03246 0.07966 -0.06412 0.11525
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00235 -0.01046 -0.02846 -0.00559 -0.02034
22 5PY -0.00135 -0.00604 0.02727 -0.02846 0.02326
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00057 -0.00903 -0.00496 -0.00860 -0.00334
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 -0.00005 -0.00282 0.01181 -0.01256 0.00554
28 6D-2 -0.00009 -0.00488 -0.01256 -0.00269 -0.00567
29 3 C 1S 0.40728 -0.08995 0.06266 -0.10853 0.08425
30 2S 0.00781 0.17874 -0.12288 0.21284 -0.17195
31 3S -0.00775 0.09939 -0.07376 0.12775 -0.14143
32 4PX 0.00001 -0.05622 0.06412 0.00562 0.00651
33 4PY -0.00001 0.03246 0.07966 0.06412 0.11525
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00235 -0.01046 0.02846 -0.00559 0.02034
36 5PY -0.00135 0.00604 0.02727 0.02846 0.02326
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00057 -0.00903 0.00496 -0.00860 0.00334
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 0.00005 -0.00282 -0.01181 -0.01256 -0.00554
42 6D-2 -0.00009 0.00488 -0.01256 0.00269 -0.00567
43 4 C 1S -0.40728 -0.08995 0.12532 0.00000 0.00000
44 2S -0.00781 0.17874 -0.24577 0.00000 0.00000
45 3S 0.00775 0.09939 -0.14751 0.00000 0.00000
46 4PX 0.00000 0.00000 0.00000 0.11667 -0.20613
47 4PY 0.00001 0.06492 -0.03140 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 0.04370 -0.06062
50 5PY 0.00271 0.01208 -0.02202 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00057 -0.00903 0.00993 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 0.00011 0.00563 -0.00995 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.01906 -0.01526
57 5 C 1S 0.40728 -0.08995 0.06266 0.10853 -0.08425
58 2S 0.00781 0.17874 -0.12288 -0.21284 0.17195
59 3S -0.00775 0.09939 -0.07376 -0.12775 0.14143
60 4PX -0.00001 0.05622 -0.06412 0.00562 0.00651
61 4PY -0.00001 0.03246 0.07966 -0.06412 -0.11525
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -0.00235 0.01046 -0.02846 -0.00559 0.02034
64 5PY -0.00135 0.00604 0.02727 -0.02846 -0.02326
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00057 -0.00903 0.00496 0.00860 -0.00334
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 0.00005 -0.00282 -0.01181 0.01256 0.00554
70 6D-2 0.00009 -0.00488 0.01256 0.00269 -0.00567
71 6 C 1S -0.40728 -0.08995 -0.06266 0.10853 0.08425
72 2S -0.00781 0.17874 0.12288 -0.21284 -0.17195
73 3S 0.00775 0.09939 0.07376 -0.12775 -0.14143
74 4PX 0.00001 0.05622 0.06412 0.00562 -0.00651
75 4PY -0.00001 -0.03246 0.07966 0.06412 -0.11525
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00235 0.01046 0.02846 -0.00559 -0.02034
78 5PY -0.00135 -0.00604 0.02727 0.02846 -0.02326
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00057 -0.00903 -0.00496 0.00860 0.00334
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 -0.00005 -0.00282 0.01181 0.01256 -0.00554
84 6D-2 0.00009 0.00488 0.01256 -0.00269 -0.00567
85 7 H 1S 0.00039 0.04750 0.05320 0.09215 0.13585
86 2S 0.00018 0.00069 0.00662 0.01147 0.02938
87 3PX -0.00029 -0.00730 -0.00807 -0.01094 -0.01436
88 3PY -0.00017 -0.00421 -0.00162 -0.00807 -0.00608
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00039 0.04750 -0.05320 0.09215 -0.13585
91 2S -0.00018 0.00069 -0.00662 0.01147 -0.02938
92 3PX 0.00029 -0.00730 0.00807 -0.01094 0.01436
93 3PY -0.00017 0.00421 -0.00162 0.00807 -0.00608
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00039 0.04750 -0.10641 0.00000 0.00000
96 2S 0.00018 0.00069 -0.01325 0.00000 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00304 -0.00382
98 3PY 0.00034 0.00843 -0.01560 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00039 0.04750 -0.05320 -0.09215 0.13585
101 2S -0.00018 0.00069 -0.00662 -0.01147 0.02938
102 3PX -0.00029 0.00730 -0.00807 -0.01094 0.01436
103 3PY -0.00017 0.00421 -0.00162 -0.00807 0.00608
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00039 0.04750 0.05320 -0.09215 -0.13585
106 2S 0.00018 0.00069 0.00662 -0.01147 -0.02938
107 3PX 0.00029 0.00730 0.00807 -0.01094 -0.01436
108 3PY -0.00017 -0.00421 -0.00162 0.00807 0.00608
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.00039 0.04750 0.10641 0.00000 0.00000
111 2S -0.00018 0.00069 0.01325 0.00000 0.00000
112 3PX 0.00000 0.00000 0.00000 0.00304 0.00382
113 3PY 0.00034 -0.00843 -0.01560 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(E2G)--O (A1G)--O (B1U)--O (B2U)--O (E1U)--O
Eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527
1 1 C 1S -0.09728 -0.00851 0.05501 0.00000 0.01900
2 2S 0.19855 0.01111 -0.11067 0.00000 -0.04447
3 3S 0.16331 0.02861 -0.15345 0.00000 -0.06432
4 4PX 0.00000 0.00000 0.00000 0.27675 0.00000
5 4PY 0.06002 0.18964 -0.12800 0.00000 0.29082
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09621 0.00000
8 5PY -0.00691 0.06277 -0.01164 0.00000 0.11462
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00386 0.00147 -0.00111 0.00000 0.00103
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 0.00248 0.00499 0.02461 0.00000 -0.00831
14 6D-2 0.00000 0.00000 0.00000 -0.01012 0.00000
15 2 C 1S 0.04864 -0.00851 -0.05501 0.00000 0.00950
16 2S -0.09927 0.01111 0.11067 0.00000 -0.02223
17 3S -0.08165 0.02861 0.15345 0.00000 -0.03216
18 4PX -0.11525 0.16423 0.11085 -0.13838 0.16386
19 4PY 0.13959 0.09482 0.06400 0.23967 0.00700
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.02326 0.05436 0.01008 -0.04810 0.04921
22 5PY 0.04720 0.03139 0.00582 0.08332 0.02938
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00193 0.00147 0.00111 0.00000 0.00051
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 0.01206 -0.00250 0.01230 0.00876 -0.01346
28 6D-2 -0.00554 -0.00432 0.02131 -0.00506 0.01257
29 3 C 1S 0.04864 -0.00851 0.05501 0.00000 -0.00950
30 2S -0.09927 0.01111 -0.11067 0.00000 0.02223
31 3S -0.08165 0.02861 -0.15345 0.00000 0.03216
32 4PX -0.11525 0.16423 -0.11085 -0.13838 -0.16386
33 4PY -0.13959 -0.09482 0.06400 -0.23967 0.00700
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.02326 0.05436 -0.01008 -0.04810 -0.04921
36 5PY -0.04720 -0.03139 0.00582 -0.08332 0.02938
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00193 0.00147 -0.00111 0.00000 -0.00051
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 0.01206 -0.00250 -0.01230 0.00876 0.01346
42 6D-2 0.00554 0.00432 0.02131 0.00506 0.01257
43 4 C 1S -0.09728 -0.00851 -0.05501 0.00000 -0.01900
44 2S 0.19855 0.01111 0.11067 0.00000 0.04447
45 3S 0.16331 0.02861 0.15345 0.00000 0.06432
46 4PX 0.00000 0.00000 0.00000 0.27675 0.00000
47 4PY -0.06002 -0.18964 -0.12800 0.00000 0.29082
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 0.09621 0.00000
50 5PY 0.00691 -0.06277 -0.01164 0.00000 0.11462
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.00386 0.00147 0.00111 0.00000 -0.00103
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 0.00248 0.00499 -0.02461 0.00000 0.00831
56 6D-2 0.00000 0.00000 0.00000 0.01012 0.00000
57 5 C 1S 0.04864 -0.00851 0.05501 0.00000 -0.00950
58 2S -0.09927 0.01111 -0.11067 0.00000 0.02223
59 3S -0.08165 0.02861 -0.15345 0.00000 0.03216
60 4PX 0.11525 -0.16423 0.11085 -0.13838 0.16386
61 4PY -0.13959 -0.09482 0.06400 0.23967 0.00700
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.02326 -0.05436 0.01008 -0.04810 0.04921
64 5PY -0.04720 -0.03139 0.00582 0.08332 0.02938
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66 6D 0 0.00193 0.00147 -0.00111 0.00000 -0.00051
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70 6D-2 -0.00554 -0.00432 -0.02131 0.00506 -0.01257
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72 2S -0.09927 0.01111 0.11067 0.00000 -0.02223
73 3S -0.08165 0.02861 0.15345 0.00000 -0.03216
74 4PX 0.11525 -0.16423 -0.11085 -0.13838 -0.16386
75 4PY 0.13959 0.09482 0.06400 -0.23967 0.00700
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.02326 -0.05436 -0.01008 -0.04810 -0.04921
78 5PY 0.04720 0.03139 0.00582 -0.08332 0.02938
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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 0.01206 -0.00250 0.01230 -0.00876 -0.01346
84 6D-2 0.00554 0.00432 -0.02131 -0.00506 -0.01257
85 7 H 1S -0.07843 0.15025 0.18491 0.00000 0.11192
86 2S -0.01696 0.03671 0.07231 0.00000 0.04036
87 3PX 0.00608 -0.01136 -0.01143 -0.00271 -0.00415
88 3PY 0.00733 -0.00656 -0.00660 0.00469 -0.00743
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.07843 0.15025 -0.18491 0.00000 -0.11192
91 2S -0.01696 0.03671 -0.07231 0.00000 -0.04036
92 3PX 0.00608 -0.01136 0.01143 -0.00271 0.00415
93 3PY -0.00733 0.00656 -0.00660 -0.00469 -0.00743
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.15687 0.15025 0.18491 0.00000 -0.22385
96 2S 0.03392 0.03671 0.07231 0.00000 -0.08072
97 3PX 0.00000 0.00000 0.00000 0.00541 0.00000
98 3PY 0.01787 0.01311 0.01320 0.00000 -0.01461
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.07843 0.15025 -0.18491 0.00000 -0.11192
101 2S -0.01696 0.03671 -0.07231 0.00000 -0.04036
102 3PX -0.00608 0.01136 -0.01143 -0.00271 -0.00415
103 3PY -0.00733 0.00656 -0.00660 0.00469 -0.00743
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.07843 0.15025 0.18491 0.00000 0.11192
106 2S -0.01696 0.03671 0.07231 0.00000 0.04036
107 3PX -0.00608 0.01136 0.01143 -0.00271 0.00415
108 3PY 0.00733 -0.00656 -0.00660 -0.00469 -0.00743
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.15687 0.15025 -0.18491 0.00000 0.22385
111 2S 0.03392 0.03671 -0.07231 0.00000 0.08072
112 3PX 0.00000 0.00000 0.00000 0.00541 0.00000
113 3PY -0.01787 -0.01311 0.01320 0.00000 -0.01461
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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
1 1 C 1S 0.00000 0.00000 -0.00347 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.00059 0.00000 0.00000
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5 4PY 0.00000 0.00000 -0.22051 0.00000 0.00000
6 4PZ 0.00000 0.21544 0.00000 0.00000 0.32076
7 5PX 0.00097 0.00000 0.00000 0.10409 0.00000
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9 5PZ 0.00000 0.12822 0.00000 0.00000 0.25857
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13 6D+2 0.00000 0.00000 0.03358 0.00000 0.00000
14 6D-2 0.02071 0.00000 0.00000 -0.02104 0.00000
15 2 C 1S 0.01645 0.00000 0.00174 -0.00301 0.00000
16 2S -0.03851 0.00000 -0.00709 0.01228 0.00000
17 3S -0.05570 0.00000 0.00030 -0.00051 0.00000
18 4PX 0.19621 0.00000 -0.01557 -0.22950 0.00000
19 4PY 0.16386 0.00000 0.24748 0.01557 0.00000
20 4PZ 0.00000 0.21544 0.00000 0.00000 0.16038
21 5PX 0.08621 0.00000 -0.00667 -0.09254 0.00000
22 5PY 0.04921 0.00000 0.10024 0.00667 0.00000
23 5PZ 0.00000 0.12822 0.00000 0.00000 0.12928
24 6D 0 0.00089 0.00000 -0.00001 0.00002 0.00000
25 6D+1 0.00000 -0.01365 0.00000 0.00000 -0.01862
26 6D-1 0.00000 -0.00788 0.00000 0.00000 0.01950
27 6D+2 0.01257 0.00000 0.02418 -0.00543 0.00000
28 6D-2 0.00105 0.00000 0.00543 -0.03044 0.00000
29 3 C 1S 0.01645 0.00000 0.00174 0.00301 0.00000
30 2S -0.03851 0.00000 -0.00709 -0.01228 0.00000
31 3S -0.05570 0.00000 0.00030 0.00051 0.00000
32 4PX 0.19621 0.00000 -0.01557 0.22950 0.00000
33 4PY -0.16386 0.00000 -0.24748 0.01557 0.00000
34 4PZ 0.00000 0.21544 0.00000 0.00000 -0.16038
35 5PX 0.08621 0.00000 -0.00667 0.09254 0.00000
36 5PY -0.04921 0.00000 -0.10024 0.00667 0.00000
37 5PZ 0.00000 0.12822 0.00000 0.00000 -0.12928
38 6D 0 0.00089 0.00000 -0.00001 -0.00002 0.00000
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40 6D-1 0.00000 0.00788 0.00000 0.00000 0.01950
41 6D+2 0.01257 0.00000 0.02418 0.00543 0.00000
42 6D-2 -0.00105 0.00000 -0.00543 -0.03044 0.00000
43 4 C 1S 0.00000 0.00000 -0.00347 0.00000 0.00000
44 2S 0.00000 0.00000 0.01418 0.00000 0.00000
45 3S 0.00000 0.00000 -0.00059 0.00000 0.00000
46 4PX -0.08761 0.00000 0.00000 -0.25647 0.00000
47 4PY 0.00000 0.00000 0.22051 0.00000 0.00000
48 4PZ 0.00000 0.21544 0.00000 0.00000 -0.32076
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50 5PY 0.00000 0.00000 0.08869 0.00000 0.00000
51 5PZ 0.00000 0.12822 0.00000 0.00000 -0.25857
52 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.01576 0.00000 0.00000 -0.01274
55 6D+2 0.00000 0.00000 0.03358 0.00000 0.00000
56 6D-2 -0.02071 0.00000 0.00000 -0.02104 0.00000
57 5 C 1S -0.01645 0.00000 0.00174 -0.00301 0.00000
58 2S 0.03851 0.00000 -0.00709 0.01228 0.00000
59 3S 0.05570 0.00000 0.00030 -0.00051 0.00000
60 4PX 0.19621 0.00000 0.01557 0.22950 0.00000
61 4PY 0.16386 0.00000 -0.24748 -0.01557 0.00000
62 4PZ 0.00000 0.21544 0.00000 0.00000 -0.16038
63 5PX 0.08621 0.00000 0.00667 0.09254 0.00000
64 5PY 0.04921 0.00000 -0.10024 -0.00667 0.00000
65 5PZ 0.00000 0.12822 0.00000 0.00000 -0.12928
66 6D 0 -0.00089 0.00000 -0.00001 0.00002 0.00000
67 6D+1 0.00000 0.01365 0.00000 0.00000 -0.01862
68 6D-1 0.00000 0.00788 0.00000 0.00000 0.01950
69 6D+2 -0.01257 0.00000 0.02418 -0.00543 0.00000
70 6D-2 -0.00105 0.00000 0.00543 -0.03044 0.00000
71 6 C 1S -0.01645 0.00000 0.00174 0.00301 0.00000
72 2S 0.03851 0.00000 -0.00709 -0.01228 0.00000
73 3S 0.05570 0.00000 0.00030 0.00051 0.00000
74 4PX 0.19621 0.00000 0.01557 -0.22950 0.00000
75 4PY -0.16386 0.00000 0.24748 -0.01557 0.00000
76 4PZ 0.00000 0.21544 0.00000 0.00000 0.16038
77 5PX 0.08621 0.00000 0.00667 -0.09254 0.00000
78 5PY -0.04921 0.00000 0.10024 -0.00667 0.00000
79 5PZ 0.00000 0.12822 0.00000 0.00000 0.12928
80 6D 0 -0.00089 0.00000 -0.00001 -0.00002 0.00000
81 6D+1 0.00000 0.01365 0.00000 0.00000 0.01862
82 6D-1 0.00000 -0.00788 0.00000 0.00000 0.01950
83 6D+2 -0.01257 0.00000 0.02418 0.00543 0.00000
84 6D-2 0.00105 0.00000 -0.00543 -0.03044 0.00000
85 7 H 1S 0.19386 0.00000 0.10965 -0.18993 0.00000
86 2S 0.06991 0.00000 0.05778 -0.10007 0.00000
87 3PX -0.01222 0.00000 -0.00805 0.00575 0.00000
88 3PY -0.00415 0.00000 0.00355 0.00805 0.00000
89 3PZ 0.00000 0.00742 0.00000 0.00000 0.00605
90 8 H 1S 0.19386 0.00000 0.10965 0.18993 0.00000
91 2S 0.06991 0.00000 0.05778 0.10007 0.00000
92 3PX -0.01222 0.00000 -0.00805 -0.00575 0.00000
93 3PY 0.00415 0.00000 -0.00355 0.00805 0.00000
94 3PZ 0.00000 0.00742 0.00000 0.00000 -0.00605
95 9 H 1S 0.00000 0.00000 -0.21931 0.00000 0.00000
96 2S 0.00000 0.00000 -0.11555 0.00000 0.00000
97 3PX -0.00504 0.00000 0.00000 -0.00820 0.00000
98 3PY 0.00000 0.00000 -0.01039 0.00000 0.00000
99 3PZ 0.00000 0.00742 0.00000 0.00000 -0.01210
100 10 H 1S -0.19386 0.00000 0.10965 -0.18993 0.00000
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
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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
24 6D 0 0.00000 0.00000 0.00000 0.00534 -0.00468
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
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111 2S 0.00000 0.00000 0.00000 0.76190 -1.32976
112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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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
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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
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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 0.00000 -0.03803 0.00000
2 2S 0.05306 0.00000 0.00000 0.03533 0.00000
3 3S 2.81236 0.00000 0.00000 2.18922 0.00000
4 4PX 0.00000 -0.00300 0.19465 0.00000 -0.29136
5 4PY -0.15900 0.00000 0.00000 -0.10008 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -1.13900 2.32394 0.00000 0.47901
8 5PY -1.77546 0.00000 0.00000 -0.28386 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.02843 0.00000 0.00000 -0.02133 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 0.00000 -0.05305 0.00000
14 6D-2 0.00000 -0.01472 0.01281 0.00000 0.03912
15 2 C 1S 0.03982 -0.06897 0.03294 -0.01902 0.00000
16 2S -0.02653 0.04595 -0.03060 0.01767 0.00000
17 3S -1.40618 2.43557 -1.89592 1.09461 0.00000
18 4PX 0.07015 -0.11850 0.12373 0.04095 0.14568
19 4PY 0.03750 -0.07015 -0.04095 -0.17101 -0.25232
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 1.26200 -1.04684 0.79388 0.88338 -0.23950
22 5PY -0.41039 -1.26200 -0.88338 -1.81392 0.41483
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.01422 -0.02462 0.01847 -0.01067 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 -0.01742 0.02287 -0.03388
28 6D-2 0.00099 -0.01643 -0.04299 0.01742 0.01956
29 3 C 1S 0.03982 0.06897 0.03294 0.01902 0.00000
30 2S -0.02653 -0.04595 -0.03060 -0.01767 0.00000
31 3S -1.40618 -2.43557 -1.89592 -1.09461 0.00000
32 4PX 0.07015 0.11850 0.12373 -0.04095 0.14568
33 4PY -0.03750 -0.07015 0.04095 -0.17101 0.25232
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 1.26200 1.04684 0.79388 -0.88338 -0.23950
36 5PY 0.41039 -1.26200 0.88338 -1.81392 -0.41483
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.01422 0.02462 0.01847 0.01067 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 -0.01742 -0.02287 -0.03388
42 6D-2 -0.00099 -0.01643 0.04299 0.01742 -0.01956
43 4 C 1S -0.07964 0.00000 0.00000 0.03803 0.00000
44 2S 0.05306 0.00000 0.00000 -0.03533 0.00000
45 3S 2.81236 0.00000 0.00000 -2.18922 0.00000
46 4PX 0.00000 0.00300 0.19465 0.00000 -0.29136
47 4PY 0.15900 0.00000 0.00000 -0.10008 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 1.13900 2.32394 0.00000 0.47901
50 5PY 1.77546 0.00000 0.00000 -0.28386 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.02843 0.00000 0.00000 0.02133 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 0.00000 0.05305 0.00000
56 6D-2 0.00000 -0.01472 -0.01281 0.00000 -0.03912
57 5 C 1S 0.03982 -0.06897 -0.03294 0.01902 0.00000
58 2S -0.02653 0.04595 0.03060 -0.01767 0.00000
59 3S -1.40618 2.43557 1.89592 -1.09461 0.00000
60 4PX -0.07015 0.11850 0.12373 0.04095 0.14568
61 4PY -0.03750 0.07015 -0.04095 -0.17101 -0.25232
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -1.26200 1.04684 0.79388 0.88338 -0.23950
64 5PY 0.41039 1.26200 -0.88338 -1.81392 0.41483
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.01422 -0.02462 -0.01847 0.01067 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 0.01742 -0.02287 0.03388
70 6D-2 0.00099 -0.01643 0.04299 -0.01742 -0.01956
71 6 C 1S 0.03982 0.06897 -0.03294 -0.01902 0.00000
72 2S -0.02653 -0.04595 0.03060 0.01767 0.00000
73 3S -1.40618 -2.43557 1.89592 1.09461 0.00000
74 4PX -0.07015 -0.11850 0.12373 -0.04095 0.14568
75 4PY 0.03750 0.07015 0.04095 -0.17101 0.25232
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -1.26200 -1.04684 0.79388 -0.88338 -0.23950
78 5PY -0.41039 1.26200 0.88338 -1.81392 -0.41483
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.01422 0.02462 -0.01847 -0.01067 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 0.01742 0.02287 0.03388
84 6D-2 -0.00099 -0.01643 -0.04299 -0.01742 0.01956
85 7 H 1S -0.00920 0.01594 -0.16887 0.09749 0.00000
86 2S -0.50770 0.87936 -0.05159 0.02978 0.00000
87 3PX 0.00916 0.00662 -0.02128 0.01863 -0.01794
88 3PY -0.01720 -0.00916 -0.01863 -0.00023 0.03108
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00920 -0.01594 -0.16887 -0.09749 0.00000
91 2S -0.50770 -0.87936 -0.05159 -0.02978 0.00000
92 3PX 0.00916 -0.00662 -0.02128 -0.01863 -0.01794
93 3PY 0.01720 -0.00916 0.01863 -0.00023 -0.03108
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.01840 0.00000 0.00000 -0.19499 0.00000
96 2S 1.01539 0.00000 0.00000 -0.05957 0.00000
97 3PX 0.00000 0.02249 0.01098 0.00000 0.03588
98 3PY -0.00133 0.00000 0.00000 0.03203 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00920 0.01594 0.16887 -0.09749 0.00000
101 2S -0.50770 0.87936 0.05159 -0.02978 0.00000
102 3PX -0.00916 -0.00662 -0.02128 0.01863 -0.01794
103 3PY 0.01720 0.00916 -0.01863 -0.00023 0.03108
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.00920 -0.01594 0.16887 0.09749 0.00000
106 2S -0.50770 -0.87936 0.05159 0.02978 0.00000
107 3PX -0.00916 0.00662 -0.02128 -0.01863 -0.01794
108 3PY -0.01720 0.00916 0.01863 -0.00023 -0.03108
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.01840 0.00000 0.00000 0.19499 0.00000
111 2S 1.01539 0.00000 0.00000 0.05957 0.00000
112 3PX 0.00000 -0.02249 0.01098 0.00000 0.03588
113 3PY 0.00133 0.00000 0.00000 0.03203 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
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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
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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
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50 5PY 0.00000 0.00000 -0.50733 0.00000 0.00000
51 5PZ -0.57523 0.00000 0.00000 0.00000 0.00000
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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 0.00000 -0.01328 0.00000 0.00000
2 2S 0.00000 0.00000 -0.84882 0.00000 0.00000
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27 6D+2 0.00000 0.04931 -0.15308 -0.18913 0.00000
28 6D-2 0.00000 -0.09614 0.04931 0.10920 0.00000
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30 2S 0.00000 -0.73510 0.42441 0.00000 0.00000
31 3S 0.00000 3.56135 -2.05615 0.00000 0.00000
32 4PX 0.00000 -0.03476 0.20178 0.23256 0.00000
33 4PY 0.00000 0.20178 0.19823 0.40281 0.00000
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41 6D+2 0.00000 0.04931 0.15308 0.18913 0.00000
42 6D-2 0.00000 0.09614 0.04931 0.10920 0.00000
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47 4PY 0.00000 0.00000 -0.15126 0.00000 0.00000
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51 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
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55 6D+2 0.00000 0.00000 -0.06767 0.00000 0.00000
56 6D-2 0.00000 -0.18155 0.00000 -0.21839 0.00000
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58 2S 0.00000 0.73510 0.42441 0.00000 0.00000
59 3S 0.00000 -3.56135 -2.05615 0.00000 0.00000
60 4PX 0.00000 -0.03476 -0.20178 0.23256 0.00000
61 4PY 0.00000 -0.20178 0.19823 -0.40281 0.00000
62 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
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69 6D+2 0.00000 -0.04931 0.15308 -0.18913 0.00000
70 6D-2 0.00000 0.09614 -0.04931 0.10920 0.00000
71 6 C 1S 0.00000 0.01150 -0.00664 0.00000 0.00000
72 2S 0.00000 0.73510 -0.42441 0.00000 0.00000
73 3S 0.00000 -3.56135 2.05615 0.00000 0.00000
74 4PX 0.00000 -0.03476 0.20178 -0.23256 0.00000
75 4PY 0.00000 0.20178 0.19823 -0.40281 0.00000
76 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
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78 5PY 0.00000 -1.51868 -2.22026 4.41689 0.00000
79 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
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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 -0.04931 -0.15308 0.18913 0.00000
84 6D-2 0.00000 -0.09614 -0.04931 0.10920 0.00000
85 7 H 1S 0.00000 -0.16184 -0.09344 0.00000 0.00000
86 2S 0.00000 -0.45639 -0.26350 0.00000 0.00000
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89 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.16184 0.09344 0.00000 0.00000
91 2S 0.00000 -0.45639 0.26350 0.00000 0.00000
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93 3PY 0.00000 -0.04778 0.03771 0.04451 0.00000
94 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.18687 0.00000 0.00000
96 2S 0.00000 0.00000 0.52699 0.00000 0.00000
97 3PX 0.00000 0.01012 0.00000 0.05140 0.00000
98 3PY 0.00000 0.00000 0.12046 0.00000 0.00000
99 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.16184 0.09344 0.00000 0.00000
101 2S 0.00000 0.45639 0.26350 0.00000 0.00000
102 3PX 0.00000 0.09288 0.04778 0.02570 0.00000
103 3PY 0.00000 0.04778 0.03771 -0.04451 0.00000
104 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.16184 -0.09344 0.00000 0.00000
106 2S 0.00000 0.45639 -0.26350 0.00000 0.00000
107 3PX 0.00000 0.09288 -0.04778 -0.02570 0.00000
108 3PY 0.00000 -0.04778 0.03771 -0.04451 0.00000
109 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
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111 2S 0.00000 0.00000 -0.52699 0.00000 0.00000
112 3PX 0.00000 0.01012 0.00000 -0.05140 0.00000
113 3PY 0.00000 0.00000 0.12046 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
41 6D+2 0.11446 -0.07772 0.00000 0.00000 -0.07492
42 6D-2 -0.05445 -0.11446 0.00000 0.00000 -0.07561
43 4 C 1S 0.00000 -0.03643 0.00000 0.00000 0.00841
44 2S 0.00000 -0.95467 0.00000 0.00000 -0.28003
45 3S 0.00000 4.09058 0.00000 0.00000 -1.47322
46 4PX -0.08308 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.07742 0.00000 0.00000 -0.34270
48 4PZ 0.00000 0.00000 0.00000 -0.17377 0.00000
49 5PX 1.13492 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.52113 0.00000 0.00000 1.66931
51 5PZ 0.00000 0.00000 0.00000 0.19948 0.00000
52 6D 0 0.00000 0.01660 0.00000 0.00000 0.08569
53 6D+1 0.00000 0.00000 -0.00606 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.39387 0.00000
55 6D+2 0.00000 0.12053 0.00000 0.00000 -0.05604
56 6D-2 0.14380 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.03155 0.01822 0.00000 0.00000 0.00420
58 2S -0.82677 0.47733 0.00000 0.00000 -0.14001
59 3S 3.54254 -2.04529 0.00000 0.00000 -0.73661
60 4PX 0.07883 0.00245 0.00000 0.00000 -0.11014
61 4PY -0.00245 -0.08166 0.00000 0.00000 -0.15193
62 4PZ 0.00000 0.00000 -0.15049 -0.08688 0.00000
63 5PX -0.67458 -0.26578 0.00000 0.00000 1.25666
64 5PY 0.26578 0.98147 0.00000 0.00000 -0.50730
65 5PZ 0.00000 0.00000 0.17276 0.09974 0.00000
66 6D 0 0.01437 -0.00830 0.00000 0.00000 0.04285
67 6D+1 0.00000 0.00000 0.29389 0.17317 0.00000
68 6D-1 0.00000 0.00000 0.17317 0.09393 0.00000
69 6D+2 -0.11446 -0.07772 0.00000 0.00000 -0.07492
70 6D-2 -0.05445 0.11446 0.00000 0.00000 0.07561
71 6 C 1S 0.03155 0.01822 0.00000 0.00000 -0.00420
72 2S 0.82677 0.47733 0.00000 0.00000 0.14001
73 3S -3.54254 -2.04529 0.00000 0.00000 0.73661
74 4PX -0.07883 0.00245 0.00000 0.00000 0.11014
75 4PY -0.00245 0.08166 0.00000 0.00000 -0.15193
76 4PZ 0.00000 0.00000 -0.15049 0.08688 0.00000
77 5PX 0.67458 -0.26578 0.00000 0.00000 -1.25666
78 5PY 0.26578 -0.98147 0.00000 0.00000 -0.50730
79 5PZ 0.00000 0.00000 0.17276 -0.09974 0.00000
80 6D 0 -0.01437 -0.00830 0.00000 0.00000 -0.04285
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
83 6D+2 0.11446 -0.07772 0.00000 0.00000 0.07492
84 6D-2 -0.05445 -0.11446 0.00000 0.00000 0.07561
85 7 H 1S -0.43048 0.24854 0.00000 0.00000 -0.32675
86 2S -0.56334 0.32524 0.00000 0.00000 -0.36186
87 3PX 0.06489 -0.02002 0.00000 0.00000 0.03632
88 3PY 0.02002 -0.04177 0.00000 0.00000 -0.06660
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90 8 H 1S 0.43048 0.24854 0.00000 0.00000 0.32675
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
110 12 H 1S 0.00000 -0.49708 0.00000 0.00000 -0.65350
111 2S 0.00000 -0.65049 0.00000 0.00000 -0.72372
112 3PX -0.03021 0.00000 0.00000 0.00000 0.00000
113 3PY 0.00000 0.07645 0.00000 0.00000 -0.00370
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
2 2S 0.00000 -0.38424 0.00000 0.00000 0.26506
3 3S 0.00000 -1.67396 0.00000 0.00000 -0.41523
4 4PX -0.08834 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.17442 0.00000 0.00000 -0.11306
6 4PZ 0.00000 0.00000 0.00000 -0.16333 0.00000
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8 5PY 0.00000 2.54755 0.00000 0.00000 -0.17813
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10 6D 0 0.00000 0.06880 0.00000 0.00000 0.33354
11 6D+1 0.00000 0.00000 0.35008 0.00000 0.00000
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13 6D+2 0.00000 0.14088 0.00000 0.00000 0.15286
14 6D-2 -0.11857 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00728 -0.01840 0.00000 0.00000 0.02299
16 2S 0.24251 0.38424 0.00000 0.00000 0.26506
17 3S 1.27585 1.67396 0.00000 0.00000 -0.41523
18 4PX -0.27911 -0.15105 0.00000 0.00000 -0.09792
19 4PY -0.11014 -0.08721 0.00000 0.00000 -0.05653
20 4PZ 0.00000 0.00000 -0.14145 0.08167 0.00000
21 5PX 0.94377 -2.20624 0.00000 0.00000 -0.15426
22 5PY 1.25666 -1.27378 0.00000 0.00000 -0.08906
23 5PZ 0.00000 0.00000 0.12906 -0.07451 0.00000
24 6D 0 -0.07421 -0.06880 0.00000 0.00000 0.33354
25 6D+1 0.00000 0.00000 -0.24620 -0.05997 0.00000
26 6D-1 0.00000 0.00000 0.05997 0.31545 0.00000
27 6D+2 -0.07561 0.07044 0.00000 0.00000 -0.07643
28 6D-2 -0.01239 0.12201 0.00000 0.00000 -0.13238
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
32 4PX -0.27911 0.15105 0.00000 0.00000 -0.09792
33 4PY 0.11014 -0.08721 0.00000 0.00000 0.05653
34 4PZ 0.00000 0.00000 0.14145 0.08167 0.00000
35 5PX 0.94377 2.20624 0.00000 0.00000 -0.15426
36 5PY -1.25666 -1.27378 0.00000 0.00000 0.08906
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38 6D 0 -0.07421 0.06880 0.00000 0.00000 0.33354
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42 6D-2 0.01239 0.12201 0.00000 0.00000 0.13238
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45 3S 0.00000 1.67396 0.00000 0.00000 -0.41523
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52 6D 0 0.00000 -0.06880 0.00000 0.00000 0.33354
53 6D+1 0.00000 0.00000 -0.35008 0.00000 0.00000
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56 6D-2 0.11857 0.00000 0.00000 0.00000 0.00000
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58 2S -0.24251 -0.38424 0.00000 0.00000 0.26506
59 3S -1.27585 -1.67396 0.00000 0.00000 -0.41523
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61 4PY -0.11014 -0.08721 0.00000 0.00000 0.05653
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63 5PX 0.94377 -2.20624 0.00000 0.00000 0.15426
64 5PY 1.25666 -1.27378 0.00000 0.00000 0.08906
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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
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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
109 3PZ 0.00000 0.00000 0.21051 0.12154 0.00000
110 12 H 1S 0.00000 -0.56006 0.00000 0.00000 0.41640
111 2S 0.00000 -0.79328 0.00000 0.00000 0.08540
112 3PX -0.08757 0.00000 0.00000 0.00000 0.00000
113 3PY 0.00000 -0.09186 0.00000 0.00000 0.06073
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
1 1 C 1S 0.00000 0.05165 0.00000 0.00000 0.00000
2 2S 0.00000 0.66523 0.00000 0.00000 0.00000
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5 4PY 0.00000 -0.12392 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.19492
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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
17 3S 3.60582 2.08182 0.00000 0.00000 0.00000
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22 5PY -2.00573 -0.94671 0.37999 0.00000 0.00000
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25 6D+1 0.00000 0.00000 0.00000 -0.11374 0.32152
26 6D-1 0.00000 0.00000 0.00000 -0.32152 -0.25751
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
29 3 C 1S 0.04473 -0.02583 0.00000 0.00000 0.00000
30 2S 0.57610 -0.33261 0.00000 0.00000 0.00000
31 3S -3.60582 2.08182 0.00000 0.00000 0.00000
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
36 5PY -2.00573 0.94671 -0.37999 0.00000 0.00000
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39 6D+1 0.00000 0.00000 0.00000 0.11374 0.32152
40 6D-1 0.00000 0.00000 0.00000 -0.32152 0.25751
41 6D+2 0.03643 0.19794 0.28944 0.00000 0.00000
42 6D-2 0.15588 0.03643 0.16711 0.00000 0.00000
43 4 C 1S 0.00000 0.05165 0.00000 0.00000 0.00000
44 2S 0.00000 0.66523 0.00000 0.00000 0.00000
45 3S 0.00000 -4.16364 0.00000 0.00000 0.00000
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47 4PY 0.00000 0.12392 0.00000 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.19492
49 5PX 0.21130 0.00000 0.43877 0.00000 0.00000
50 5PY 0.00000 -4.42074 0.00000 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.60475
52 6D 0 0.00000 0.02334 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.44314 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.29937
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
57 5 C 1S -0.04473 -0.02583 0.00000 0.00000 0.00000
58 2S -0.57610 -0.33261 0.00000 0.00000 0.00000
59 3S 3.60582 2.08182 0.00000 0.00000 0.00000
60 4PX -0.15856 0.06000 0.12096 0.00000 0.00000
61 4PY 0.06000 -0.22784 -0.20950 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.16880 -0.09746
63 5PX 3.26273 2.00573 -0.21939 0.00000 0.00000
64 5PY 2.00573 0.94671 0.37999 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.52373 -0.30238
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67 6D+1 0.00000 0.00000 0.00000 0.11374 -0.32152
68 6D-1 0.00000 0.00000 0.00000 0.32152 0.25751
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
71 6 C 1S 0.04473 -0.02583 0.00000 0.00000 0.00000
72 2S 0.57610 -0.33261 0.00000 0.00000 0.00000
73 3S -3.60582 2.08182 0.00000 0.00000 0.00000
74 4PX 0.15856 0.06000 0.12096 0.00000 0.00000
75 4PY 0.06000 0.22784 0.20950 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 -0.16880 -0.09746
77 5PX -3.26273 2.00573 -0.21939 0.00000 0.00000
78 5PY 2.00573 -0.94671 -0.37999 0.00000 0.00000
79 5PZ 0.00000 0.00000 0.00000 -0.52373 -0.30238
80 6D 0 0.02022 -0.01167 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.11374 -0.32152
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
84 6D-2 0.15588 0.03643 -0.16711 0.00000 0.00000
85 7 H 1S 0.60887 0.35153 0.00000 0.00000 0.00000
86 2S 1.10366 0.63720 0.00000 0.00000 0.00000
87 3PX 0.11650 0.09042 0.09628 0.00000 0.00000
88 3PY 0.09042 0.01209 -0.16676 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 -0.30895 0.17837
90 8 H 1S -0.60887 0.35153 0.00000 0.00000 0.00000
91 2S -1.10366 0.63720 0.00000 0.00000 0.00000
92 3PX -0.11650 0.09042 0.09628 0.00000 0.00000
93 3PY 0.09042 -0.01209 0.16676 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.30895 0.17837
95 9 H 1S 0.00000 -0.70306 0.00000 0.00000 0.00000
96 2S 0.00000 -1.27439 0.00000 0.00000 0.00000
97 3PX -0.04011 0.00000 -0.19255 0.00000 0.00000
98 3PY 0.00000 0.16870 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.35675
100 10 H 1S 0.60887 0.35153 0.00000 0.00000 0.00000
101 2S 1.10366 0.63720 0.00000 0.00000 0.00000
102 3PX -0.11650 -0.09042 0.09628 0.00000 0.00000
103 3PY -0.09042 -0.01209 -0.16676 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 -0.30895 0.17837
105 11 H 1S -0.60887 0.35153 0.00000 0.00000 0.00000
106 2S -1.10366 0.63720 0.00000 0.00000 0.00000
107 3PX 0.11650 -0.09042 0.09628 0.00000 0.00000
108 3PY -0.09042 0.01209 0.16676 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.30895 0.17837
110 12 H 1S 0.00000 -0.70306 0.00000 0.00000 0.00000
111 2S 0.00000 -1.27439 0.00000 0.00000 0.00000
112 3PX 0.04011 0.00000 -0.19255 0.00000 0.00000
113 3PY 0.00000 -0.16870 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.35675
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
1 1 C 1S 0.00000 0.01492 0.00000 -0.01722 -0.02185
2 2S 0.00000 0.39681 0.00000 0.47244 -0.57757
3 3S 0.00000 -0.11822 0.00000 1.12329 0.68728
4 4PX 0.00000 0.00000 -0.03777 0.00000 0.00000
5 4PY 0.00000 -0.10080 0.00000 -0.25873 0.12302
6 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.98734 0.00000 0.00000
8 5PY 0.00000 0.21582 0.00000 0.42242 -0.18540
9 5PZ 0.86677 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.19218 0.00000 -0.02702 -0.32688
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.24063 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 -0.30919 0.00000 0.06389 -0.33079
14 6D-2 0.00000 0.00000 -0.33919 0.00000 0.00000
15 2 C 1S 0.00000 0.01492 0.01491 0.00861 -0.01093
16 2S 0.00000 0.39681 -0.40915 -0.23622 -0.28879
17 3S 0.00000 -0.11822 -0.97280 -0.56165 0.34364
18 4PX 0.00000 -0.08730 0.20349 0.09568 -0.04405
19 4PY 0.00000 -0.05040 0.09568 0.09301 0.19931
20 4PZ -0.05129 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.18691 -0.56365 0.24462 0.00958
22 5PY 0.00000 0.10791 0.24462 -0.84611 -0.20199
23 5PZ -0.86677 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.19218 0.02340 0.01351 -0.16344
25 6D+1 0.20839 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.15459 0.17454 -0.23842 0.06467
28 6D-2 0.00000 0.26777 -0.03688 0.17454 0.15364
29 3 C 1S 0.00000 0.01492 -0.01491 0.00861 0.01093
30 2S 0.00000 0.39681 0.40915 -0.23622 0.28879
31 3S 0.00000 -0.11822 0.97280 -0.56165 -0.34364
32 4PX 0.00000 -0.08730 -0.20349 0.09568 0.04405
33 4PY 0.00000 0.05040 0.09568 -0.09301 0.19931
34 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.18691 0.56365 0.24462 -0.00958
36 5PY 0.00000 -0.10791 0.24462 0.84611 -0.20199
37 5PZ 0.86677 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.19218 -0.02340 0.01351 0.16344
39 6D+1 -0.20839 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.15459 -0.17454 -0.23842 -0.06467
42 6D-2 0.00000 -0.26777 -0.03688 -0.17454 0.15364
43 4 C 1S 0.00000 0.01492 0.00000 -0.01722 0.02185
44 2S 0.00000 0.39681 0.00000 0.47244 0.57757
45 3S 0.00000 -0.11822 0.00000 1.12329 -0.68728
46 4PX 0.00000 0.00000 0.03777 0.00000 0.00000
47 4PY 0.00000 0.10080 0.00000 0.25873 0.12302
48 4PZ -0.05129 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 -0.98734 0.00000 0.00000
50 5PY 0.00000 -0.21582 0.00000 -0.42242 -0.18540
51 5PZ -0.86677 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.19218 0.00000 -0.02702 0.32688
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.24063 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00000 -0.30919 0.00000 0.06389 0.33079
56 6D-2 0.00000 0.00000 -0.33919 0.00000 0.00000
57 5 C 1S 0.00000 0.01492 0.01491 0.00861 0.01093
58 2S 0.00000 0.39681 -0.40915 -0.23622 0.28879
59 3S 0.00000 -0.11822 -0.97280 -0.56165 -0.34364
60 4PX 0.00000 0.08730 -0.20349 -0.09568 -0.04405
61 4PY 0.00000 0.05040 -0.09568 -0.09301 0.19931
62 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 -0.18691 0.56365 -0.24462 0.00958
64 5PY 0.00000 -0.10791 -0.24462 0.84611 -0.20199
65 5PZ 0.86677 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.19218 0.02340 0.01351 0.16344
67 6D+1 0.20839 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.15459 0.17454 -0.23842 -0.06467
70 6D-2 0.00000 0.26777 -0.03688 0.17454 -0.15364
71 6 C 1S 0.00000 0.01492 -0.01491 0.00861 -0.01093
72 2S 0.00000 0.39681 0.40915 -0.23622 -0.28879
73 3S 0.00000 -0.11822 0.97280 -0.56165 0.34364
74 4PX 0.00000 0.08730 0.20349 -0.09568 0.04405
75 4PY 0.00000 -0.05040 -0.09568 0.09301 0.19931
76 4PZ -0.05129 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 -0.18691 -0.56365 -0.24462 -0.00958
78 5PY 0.00000 0.10791 -0.24462 -0.84611 -0.20199
79 5PZ -0.86677 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.19218 -0.02340 0.01351 -0.16344
81 6D+1 -0.20839 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.15459 -0.17454 -0.23842 0.06467
84 6D-2 0.00000 -0.26777 -0.03688 -0.17454 -0.15364
85 7 H 1S 0.00000 -0.21498 0.16198 0.09352 -0.17795
86 2S 0.00000 0.03815 0.10241 0.05913 0.08111
87 3PX 0.00000 -0.11012 0.07968 -0.23497 -0.00341
88 3PY 0.00000 -0.06358 -0.23497 0.35100 -0.22672
89 3PZ 0.36740 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.21498 -0.16198 0.09352 0.17795
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
94 3PZ -0.36740 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 -0.21498 0.00000 -0.18704 0.35589
96 2S 0.00000 0.03815 0.00000 -0.11826 -0.16223
97 3PX 0.00000 0.00000 0.48666 0.00000 0.00000
98 3PY 0.00000 0.12715 0.00000 -0.05598 -0.23263
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
105 11 H 1S 0.00000 -0.21498 -0.16198 0.09352 -0.17795
106 2S 0.00000 0.03815 -0.10241 0.05913 0.08111
107 3PX 0.00000 0.11012 0.07968 0.23497 0.00341
108 3PY 0.00000 -0.06358 0.23497 0.35100 -0.22672
109 3PZ 0.36740 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 -0.21498 0.00000 -0.18704 -0.35589
111 2S 0.00000 0.03815 0.00000 -0.11826 0.16223
112 3PX 0.00000 0.00000 -0.48666 0.00000 0.00000
113 3PY 0.00000 -0.12715 0.00000 0.05598 -0.23263
114 3PZ -0.36740 0.00000 0.00000 0.00000 0.00000
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
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 -0.10392 0.00000 0.02491 0.00000
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22 5PY 0.00958 0.00000 0.00000 0.00000 -1.59916
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28 6D-2 0.24208 0.00000 0.00000 0.00000 -0.14860
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61 4PY -0.04405 0.00000 0.00000 0.00000 0.10698
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70 6D-2 -0.24208 0.00000 0.00000 0.00000 0.14860
71 6 C 1S 0.01892 0.00000 0.00000 0.00000 -0.00855
72 2S 0.50019 0.00000 0.00000 0.00000 0.19169
73 3S -0.59520 0.00000 0.00000 0.00000 2.56256
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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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85 7 H 1S -0.30821 0.00000 0.00000 0.00000 0.48910
86 2S 0.14049 0.00000 0.00000 0.00000 0.12319
87 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
88 3PY -0.00341 0.00000 0.00000 0.00000 0.26266
89 3PZ 0.00000 0.46191 0.48769 -0.28157 0.00000
90 8 H 1S -0.30821 0.00000 0.00000 0.00000 0.48910
91 2S 0.14049 0.00000 0.00000 0.00000 0.12319
92 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
93 3PY 0.00341 0.00000 0.00000 0.00000 -0.26266
94 3PZ 0.00000 0.46191 0.48769 0.28157 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00000 0.00000 0.00000 0.00000
97 3PX -0.22476 0.00000 0.00000 0.00000 -0.51762
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.46191 0.00000 0.56314 0.00000
100 10 H 1S 0.30821 0.00000 0.00000 0.00000 -0.48910
101 2S -0.14049 0.00000 0.00000 0.00000 -0.12319
102 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
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
106 2S -0.14049 0.00000 0.00000 0.00000 -0.12319
107 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
108 3PY 0.00341 0.00000 0.00000 0.00000 -0.26266
109 3PZ 0.00000 0.46191 -0.48769 -0.28157 0.00000
110 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
111 2S 0.00000 0.00000 0.00000 0.00000 0.00000
112 3PX -0.22476 0.00000 0.00000 0.00000 -0.51762
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
1 1 C 1S -0.00987 -0.10693 0.00000 0.00000 0.00000
2 2S 0.22134 -1.22121 0.00000 0.00000 0.00000
3 3S 2.95899 12.85285 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.07306
5 4PY -0.17672 0.04791 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.27905 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.11692
8 5PY 0.66615 -7.41209 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.16426 0.00000
10 6D 0 0.05406 -0.02906 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.75452 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.06256 0.00000
13 6D+2 -0.26724 -0.07880 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28352
15 2 C 1S -0.00493 0.10693 0.00000 0.00000 0.00000
16 2S 0.11067 1.22121 0.00000 0.00000 0.00000
17 3S 1.47950 -12.85285 0.00000 0.00000 0.00000
18 4PX -0.10698 -0.04149 0.00000 0.00000 0.03653
19 4PY 0.00858 -0.02396 0.00000 0.00000 -0.06327
20 4PZ 0.00000 0.00000 -0.24167 -0.13953 0.00000
21 5PX 1.59916 6.41906 0.00000 0.00000 0.05846
22 5PY -2.10368 3.70605 0.00000 0.00000 -0.10126
23 5PZ 0.00000 0.00000 -0.14226 -0.08213 0.00000
24 6D 0 0.02703 0.02906 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.14171 -0.35381 0.00000
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
35 5PX -1.59916 -6.41906 0.00000 0.00000 0.05846
36 5PY -2.10368 3.70605 0.00000 0.00000 0.10126
37 5PZ 0.00000 0.00000 -0.14226 0.08213 0.00000
38 6D 0 -0.02703 -0.02906 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.14171 0.35381 0.00000
40 6D-1 0.00000 0.00000 0.35381 0.55025 0.00000
41 6D+2 0.08868 0.03940 0.00000 0.00000 0.24554
42 6D-2 0.20549 -0.06824 0.00000 0.00000 0.14176
43 4 C 1S 0.00987 0.10693 0.00000 0.00000 0.00000
44 2S -0.22134 1.22121 0.00000 0.00000 0.00000
45 3S -2.95899 -12.85285 0.00000 0.00000 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 -0.07306
47 4PY -0.17672 0.04791 0.00000 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.27905 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.11692
50 5PY 0.66615 -7.41209 0.00000 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.16426 0.00000
52 6D 0 -0.05406 0.02906 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.75452 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 -0.06256 0.00000
55 6D+2 0.26724 0.07880 0.00000 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.28352
57 5 C 1S 0.00493 -0.10693 0.00000 0.00000 0.00000
58 2S -0.11067 -1.22121 0.00000 0.00000 0.00000
59 3S -1.47950 12.85285 0.00000 0.00000 0.00000
60 4PX -0.10698 -0.04149 0.00000 0.00000 0.03653
61 4PY 0.00858 -0.02396 0.00000 0.00000 -0.06327
62 4PZ 0.00000 0.00000 0.24167 0.13953 0.00000
63 5PX 1.59916 6.41906 0.00000 0.00000 0.05846
64 5PY -2.10368 3.70605 0.00000 0.00000 -0.10126
65 5PZ 0.00000 0.00000 0.14226 0.08213 0.00000
66 6D 0 -0.02703 -0.02906 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.14171 -0.35381 0.00000
68 6D-1 0.00000 0.00000 -0.35381 0.55025 0.00000
69 6D+2 0.08868 0.03940 0.00000 0.00000 -0.24554
70 6D-2 -0.20549 0.06824 0.00000 0.00000 0.14176
71 6 C 1S -0.00493 0.10693 0.00000 0.00000 0.00000
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
77 5PX -1.59916 -6.41906 0.00000 0.00000 0.05846
78 5PY -2.10368 3.70605 0.00000 0.00000 0.10126
79 5PZ 0.00000 0.00000 0.14226 -0.08213 0.00000
80 6D 0 0.02703 0.02906 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.14171 0.35381 0.00000
82 6D-1 0.00000 0.00000 0.35381 0.55025 0.00000
83 6D+2 -0.08868 -0.03940 0.00000 0.00000 -0.24554
84 6D-2 -0.20549 0.06824 0.00000 0.00000 -0.14176
85 7 H 1S -0.28238 -0.38812 0.00000 0.00000 0.00000
86 2S -0.07113 -1.61690 0.00000 0.00000 0.00000
87 3PX -0.26266 -0.14564 0.00000 0.00000 -0.23374
88 3PY 0.36597 -0.08409 0.00000 0.00000 0.40485
89 3PZ 0.00000 0.00000 0.26245 0.15153 0.00000
90 8 H 1S 0.28238 0.38812 0.00000 0.00000 0.00000
91 2S 0.07113 1.61690 0.00000 0.00000 0.00000
92 3PX 0.26266 0.14564 0.00000 0.00000 -0.23374
93 3PY 0.36597 -0.08409 0.00000 0.00000 -0.40485
94 3PZ 0.00000 0.00000 0.26245 -0.15153 0.00000
95 9 H 1S 0.56477 -0.38812 0.00000 0.00000 0.00000
96 2S 0.14225 -1.61690 0.00000 0.00000 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.46749
98 3PY -0.08897 0.16817 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 -0.30305 0.00000
100 10 H 1S 0.28238 0.38812 0.00000 0.00000 0.00000
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
105 11 H 1S -0.28238 -0.38812 0.00000 0.00000 0.00000
106 2S -0.07113 -1.61690 0.00000 0.00000 0.00000
107 3PX 0.26266 0.14564 0.00000 0.00000 -0.23374
108 3PY 0.36597 -0.08409 0.00000 0.00000 -0.40485
109 3PZ 0.00000 0.00000 -0.26245 0.15153 0.00000
110 12 H 1S -0.56477 0.38812 0.00000 0.00000 0.00000
111 2S -0.14225 1.61690 0.00000 0.00000 0.00000
112 3PX 0.00000 0.00000 0.00000 0.00000 0.46749
113 3PY -0.08897 0.16817 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.30305 0.00000
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
1 1 C 1S 0.00000 -0.07009 0.00000 0.00000 -0.04299
2 2S 0.00000 -0.38761 0.00000 0.00000 0.39421
3 3S 0.00000 2.71154 0.00000 0.00000 1.67562
4 4PX -0.74160 0.00000 0.37447 -0.43000 0.00000
5 4PY 0.00000 -0.00701 0.00000 0.00000 -0.41275
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -2.03726 0.00000 5.77443 -0.22256 0.00000
8 5PY 0.00000 -0.77462 0.00000 0.00000 -0.89500
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.57678 0.00000 0.00000 -0.53977
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 0.23403 0.00000 0.00000 0.29432
14 6D-2 0.52659 0.00000 -0.36431 0.50713 0.00000
15 2 C 1S -0.06070 -0.03505 0.00000 -0.03723 0.02150
16 2S -0.33568 -0.19380 0.00000 0.34140 -0.19711
17 3S 2.34827 1.35577 0.00000 1.45113 -0.83781
18 4PX -0.19065 0.31809 0.18723 -0.20206 0.36492
19 4PY 0.31809 -0.55795 -0.32430 -0.36492 -0.21931
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -1.09028 0.54674 2.88722 -0.61561 0.48392
22 5PY 0.54674 -1.72160 -5.00080 -0.48392 0.05683
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.49951 -0.28839 0.00000 -0.46745 0.26988
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 0.12668 -0.45345 -0.31550 -0.34704 -0.30677
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
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.49951 0.28839 0.00000 0.46745 0.26988
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 0.12668 0.45345 0.31550 0.34704 -0.30677
42 6D-2 0.30717 0.12668 0.18215 -0.09396 -0.34704
43 4 C 1S 0.00000 0.07009 0.00000 0.00000 -0.04299
44 2S 0.00000 0.38761 0.00000 0.00000 0.39421
45 3S 0.00000 -2.71154 0.00000 0.00000 1.67562
46 4PX -0.74160 0.00000 -0.37447 0.43000 0.00000
47 4PY 0.00000 -0.00701 0.00000 0.00000 0.41275
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -2.03726 0.00000 -5.77443 0.22256 0.00000
50 5PY 0.00000 -0.77462 0.00000 0.00000 0.89500
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.57678 0.00000 0.00000 -0.53977
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 0.00000 -0.23403 0.00000 0.00000 0.29432
56 6D-2 -0.52659 0.00000 -0.36431 0.50713 0.00000
57 5 C 1S 0.06070 0.03505 0.00000 -0.03723 0.02150
58 2S 0.33568 0.19380 0.00000 0.34140 -0.19711
59 3S -2.34827 -1.35577 0.00000 1.45113 -0.83781
60 4PX -0.19065 0.31809 -0.18723 0.20206 -0.36492
61 4PY 0.31809 -0.55795 0.32430 0.36492 0.21931
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -1.09028 0.54674 -2.88722 0.61561 -0.48392
64 5PY 0.54674 -1.72160 5.00080 0.48392 -0.05683
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.49951 0.28839 0.00000 -0.46745 0.26988
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 -0.12668 0.45345 -0.31550 -0.34704 -0.30677
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
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.49951 -0.28839 0.00000 0.46745 0.26988
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 -0.12668 -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
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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
110 12 H 1S 0.00000 -0.14495 0.00000 0.00000 0.00201
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
1 1 C 1S 0.00000 0.00000 0.00000 -0.05858 -0.06316
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
7 5PX 0.00000 0.00000 -0.69705 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -1.44854 -2.65596
9 5PZ 0.00000 0.00082 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.40384 -0.39690
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
18 4PX 0.00000 0.00000 -0.21612 0.18131 0.40008
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
24 6D 0 0.00000 0.00000 -0.34973 0.20192 0.39690
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
38 6D 0 0.00000 0.00000 0.34973 0.20192 -0.39690
39 6D+1 -0.51792 -0.36599 0.00000 0.00000 0.00000
40 6D-1 0.36599 0.09531 0.00000 0.00000 0.00000
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
46 4PX 0.00000 0.00000 0.09793 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.32080 -0.46197
48 4PZ 0.00000 -0.01427 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.69705 0.00000 0.00000
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
49 5PX 0.00000 0.00000 0.00000 0.00000 0.64327
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
60 4PX 0.00000 0.00000 0.40960 -0.03716 -0.43531
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
92 3PX 0.00000 0.00000 -0.58469 -0.37498 -0.27724
93 3PY 0.00000 0.00000 0.33757 -0.15575 0.37498
94 3PZ 0.00000 -0.38587 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.64593 -0.47150 0.00000
96 2S 0.00000 0.00000 0.29024 0.02562 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 -0.37225
98 3PY 0.00000 0.00000 0.67514 -0.49374 0.00000
99 3PZ 0.00000 0.38587 0.00000 0.00000 0.00000
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
Beta 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
13 6D+2 -0.00011 0.00563 0.00995 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 -0.01906 -0.01526
15 2 C 1S -0.40728 -0.08995 -0.06266 -0.10853 -0.08425
16 2S -0.00781 0.17874 0.12288 0.21284 0.17195
17 3S 0.00775 0.09939 0.07376 0.12775 0.14143
18 4PX -0.00001 -0.05622 -0.06412 0.00562 -0.00651
19 4PY -0.00001 -0.03246 0.07966 -0.06412 0.11525
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00235 -0.01046 -0.02846 -0.00559 -0.02034
22 5PY -0.00135 -0.00604 0.02727 -0.02846 0.02326
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00057 -0.00903 -0.00496 -0.00860 -0.00334
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 -0.00005 -0.00282 0.01181 -0.01256 0.00554
28 6D-2 -0.00009 -0.00488 -0.01256 -0.00269 -0.00567
29 3 C 1S 0.40728 -0.08995 0.06266 -0.10853 0.08425
30 2S 0.00781 0.17874 -0.12288 0.21284 -0.17195
31 3S -0.00775 0.09939 -0.07376 0.12775 -0.14143
32 4PX 0.00001 -0.05622 0.06412 0.00562 0.00651
33 4PY -0.00001 0.03246 0.07966 0.06412 0.11525
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00235 -0.01046 0.02846 -0.00559 0.02034
36 5PY -0.00135 0.00604 0.02727 0.02846 0.02326
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00057 -0.00903 0.00496 -0.00860 0.00334
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 0.00005 -0.00282 -0.01181 -0.01256 -0.00554
42 6D-2 -0.00009 0.00488 -0.01256 0.00269 -0.00567
43 4 C 1S -0.40728 -0.08995 0.12532 0.00000 0.00000
44 2S -0.00781 0.17874 -0.24577 0.00000 0.00000
45 3S 0.00775 0.09939 -0.14751 0.00000 0.00000
46 4PX 0.00000 0.00000 0.00000 0.11667 -0.20613
47 4PY 0.00001 0.06492 -0.03140 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 0.04370 -0.06062
50 5PY 0.00271 0.01208 -0.02202 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00057 -0.00903 0.00993 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 0.00011 0.00563 -0.00995 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.01906 -0.01526
57 5 C 1S 0.40728 -0.08995 0.06266 0.10853 -0.08425
58 2S 0.00781 0.17874 -0.12288 -0.21284 0.17195
59 3S -0.00775 0.09939 -0.07376 -0.12775 0.14143
60 4PX -0.00001 0.05622 -0.06412 0.00562 0.00651
61 4PY -0.00001 0.03246 0.07966 -0.06412 -0.11525
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -0.00235 0.01046 -0.02846 -0.00559 0.02034
64 5PY -0.00135 0.00604 0.02727 -0.02846 -0.02326
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00057 -0.00903 0.00496 0.00860 -0.00334
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 0.00005 -0.00282 -0.01181 0.01256 0.00554
70 6D-2 0.00009 -0.00488 0.01256 0.00269 -0.00567
71 6 C 1S -0.40728 -0.08995 -0.06266 0.10853 0.08425
72 2S -0.00781 0.17874 0.12288 -0.21284 -0.17195
73 3S 0.00775 0.09939 0.07376 -0.12775 -0.14143
74 4PX 0.00001 0.05622 0.06412 0.00562 -0.00651
75 4PY -0.00001 -0.03246 0.07966 0.06412 -0.11525
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00235 0.01046 0.02846 -0.00559 -0.02034
78 5PY -0.00135 -0.00604 0.02727 0.02846 -0.02326
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00057 -0.00903 -0.00496 0.00860 0.00334
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 -0.00005 -0.00282 0.01181 0.01256 -0.00554
84 6D-2 0.00009 0.00488 0.01256 -0.00269 -0.00567
85 7 H 1S 0.00039 0.04750 0.05320 0.09215 0.13585
86 2S 0.00018 0.00069 0.00662 0.01147 0.02938
87 3PX -0.00029 -0.00730 -0.00807 -0.01094 -0.01436
88 3PY -0.00017 -0.00421 -0.00162 -0.00807 -0.00608
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00039 0.04750 -0.05320 0.09215 -0.13585
91 2S -0.00018 0.00069 -0.00662 0.01147 -0.02938
92 3PX 0.00029 -0.00730 0.00807 -0.01094 0.01436
93 3PY -0.00017 0.00421 -0.00162 0.00807 -0.00608
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00039 0.04750 -0.10641 0.00000 0.00000
96 2S 0.00018 0.00069 -0.01325 0.00000 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00304 -0.00382
98 3PY 0.00034 0.00843 -0.01560 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00039 0.04750 -0.05320 -0.09215 0.13585
101 2S -0.00018 0.00069 -0.00662 -0.01147 0.02938
102 3PX -0.00029 0.00730 -0.00807 -0.01094 0.01436
103 3PY -0.00017 0.00421 -0.00162 -0.00807 0.00608
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00039 0.04750 0.05320 -0.09215 -0.13585
106 2S 0.00018 0.00069 0.00662 -0.01147 -0.02938
107 3PX 0.00029 0.00730 0.00807 -0.01094 -0.01436
108 3PY -0.00017 -0.00421 -0.00162 0.00807 0.00608
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.00039 0.04750 0.10641 0.00000 0.00000
111 2S -0.00018 0.00069 0.01325 0.00000 0.00000
112 3PX 0.00000 0.00000 0.00000 0.00304 0.00382
113 3PY 0.00034 -0.00843 -0.01560 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(E2G)--O (A1G)--O (B1U)--O (B2U)--O (E1U)--O
Eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527
1 1 C 1S -0.09728 -0.00851 0.05501 0.00000 0.01900
2 2S 0.19855 0.01111 -0.11067 0.00000 -0.04447
3 3S 0.16331 0.02861 -0.15345 0.00000 -0.06432
4 4PX 0.00000 0.00000 0.00000 0.27675 0.00000
5 4PY 0.06002 0.18964 -0.12800 0.00000 0.29082
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09621 0.00000
8 5PY -0.00691 0.06277 -0.01164 0.00000 0.11462
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00386 0.00147 -0.00111 0.00000 0.00103
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 0.00248 0.00499 0.02461 0.00000 -0.00831
14 6D-2 0.00000 0.00000 0.00000 -0.01012 0.00000
15 2 C 1S 0.04864 -0.00851 -0.05501 0.00000 0.00950
16 2S -0.09927 0.01111 0.11067 0.00000 -0.02223
17 3S -0.08165 0.02861 0.15345 0.00000 -0.03216
18 4PX -0.11525 0.16423 0.11085 -0.13838 0.16386
19 4PY 0.13959 0.09482 0.06400 0.23967 0.00700
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.02326 0.05436 0.01008 -0.04810 0.04921
22 5PY 0.04720 0.03139 0.00582 0.08332 0.02938
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00193 0.00147 0.00111 0.00000 0.00051
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 0.01206 -0.00250 0.01230 0.00876 -0.01346
28 6D-2 -0.00554 -0.00432 0.02131 -0.00506 0.01257
29 3 C 1S 0.04864 -0.00851 0.05501 0.00000 -0.00950
30 2S -0.09927 0.01111 -0.11067 0.00000 0.02223
31 3S -0.08165 0.02861 -0.15345 0.00000 0.03216
32 4PX -0.11525 0.16423 -0.11085 -0.13838 -0.16386
33 4PY -0.13959 -0.09482 0.06400 -0.23967 0.00700
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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36 5PY -0.04720 -0.03139 0.00582 -0.08332 0.02938
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42 6D-2 0.00554 0.00432 0.02131 0.00506 0.01257
43 4 C 1S -0.09728 -0.00851 -0.05501 0.00000 -0.01900
44 2S 0.19855 0.01111 0.11067 0.00000 0.04447
45 3S 0.16331 0.02861 0.15345 0.00000 0.06432
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57 5 C 1S 0.04864 -0.00851 0.05501 0.00000 -0.00950
58 2S -0.09927 0.01111 -0.11067 0.00000 0.02223
59 3S -0.08165 0.02861 -0.15345 0.00000 0.03216
60 4PX 0.11525 -0.16423 0.11085 -0.13838 0.16386
61 4PY -0.13959 -0.09482 0.06400 0.23967 0.00700
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.02326 -0.05436 0.01008 -0.04810 0.04921
64 5PY -0.04720 -0.03139 0.00582 0.08332 0.02938
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70 6D-2 -0.00554 -0.00432 -0.02131 0.00506 -0.01257
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72 2S -0.09927 0.01111 0.11067 0.00000 -0.02223
73 3S -0.08165 0.02861 0.15345 0.00000 -0.03216
74 4PX 0.11525 -0.16423 -0.11085 -0.13838 -0.16386
75 4PY 0.13959 0.09482 0.06400 -0.23967 0.00700
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.02326 -0.05436 -0.01008 -0.04810 -0.04921
78 5PY 0.04720 0.03139 0.00582 -0.08332 0.02938
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82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.01206 -0.00250 0.01230 -0.00876 -0.01346
84 6D-2 0.00554 0.00432 -0.02131 -0.00506 -0.01257
85 7 H 1S -0.07843 0.15025 0.18491 0.00000 0.11192
86 2S -0.01696 0.03671 0.07231 0.00000 0.04036
87 3PX 0.00608 -0.01136 -0.01143 -0.00271 -0.00415
88 3PY 0.00733 -0.00656 -0.00660 0.00469 -0.00743
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.07843 0.15025 -0.18491 0.00000 -0.11192
91 2S -0.01696 0.03671 -0.07231 0.00000 -0.04036
92 3PX 0.00608 -0.01136 0.01143 -0.00271 0.00415
93 3PY -0.00733 0.00656 -0.00660 -0.00469 -0.00743
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.15687 0.15025 0.18491 0.00000 -0.22385
96 2S 0.03392 0.03671 0.07231 0.00000 -0.08072
97 3PX 0.00000 0.00000 0.00000 0.00541 0.00000
98 3PY 0.01787 0.01311 0.01320 0.00000 -0.01461
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.07843 0.15025 -0.18491 0.00000 -0.11192
101 2S -0.01696 0.03671 -0.07231 0.00000 -0.04036
102 3PX -0.00608 0.01136 -0.01143 -0.00271 -0.00415
103 3PY -0.00733 0.00656 -0.00660 0.00469 -0.00743
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.07843 0.15025 0.18491 0.00000 0.11192
106 2S -0.01696 0.03671 0.07231 0.00000 0.04036
107 3PX -0.00608 0.01136 0.01143 -0.00271 0.00415
108 3PY 0.00733 -0.00656 -0.00660 -0.00469 -0.00743
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.15687 0.15025 -0.18491 0.00000 0.22385
111 2S 0.03392 0.03671 -0.07231 0.00000 0.08072
112 3PX 0.00000 0.00000 0.00000 0.00541 0.00000
113 3PY -0.01787 -0.01311 0.01320 0.00000 -0.01461
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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
1 1 C 1S 0.00000 0.00000 -0.00347 0.00000 0.00000
2 2S 0.00000 0.00000 0.01418 0.00000 0.00000
3 3S 0.00000 0.00000 -0.00059 0.00000 0.00000
4 4PX -0.08761 0.00000 0.00000 0.25647 0.00000
5 4PY 0.00000 0.00000 -0.22051 0.00000 0.00000
6 4PZ 0.00000 0.21544 0.00000 0.00000 0.32076
7 5PX 0.00097 0.00000 0.00000 0.10409 0.00000
8 5PY 0.00000 0.00000 -0.08869 0.00000 0.00000
9 5PZ 0.00000 0.12822 0.00000 0.00000 0.25857
10 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.01576 0.00000 0.00000 -0.01274
13 6D+2 0.00000 0.00000 0.03358 0.00000 0.00000
14 6D-2 0.02071 0.00000 0.00000 -0.02104 0.00000
15 2 C 1S 0.01645 0.00000 0.00174 -0.00301 0.00000
16 2S -0.03851 0.00000 -0.00709 0.01228 0.00000
17 3S -0.05570 0.00000 0.00030 -0.00051 0.00000
18 4PX 0.19621 0.00000 -0.01557 -0.22950 0.00000
19 4PY 0.16386 0.00000 0.24748 0.01557 0.00000
20 4PZ 0.00000 0.21544 0.00000 0.00000 0.16038
21 5PX 0.08621 0.00000 -0.00667 -0.09254 0.00000
22 5PY 0.04921 0.00000 0.10024 0.00667 0.00000
23 5PZ 0.00000 0.12822 0.00000 0.00000 0.12928
24 6D 0 0.00089 0.00000 -0.00001 0.00002 0.00000
25 6D+1 0.00000 -0.01365 0.00000 0.00000 -0.01862
26 6D-1 0.00000 -0.00788 0.00000 0.00000 0.01950
27 6D+2 0.01257 0.00000 0.02418 -0.00543 0.00000
28 6D-2 0.00105 0.00000 0.00543 -0.03044 0.00000
29 3 C 1S 0.01645 0.00000 0.00174 0.00301 0.00000
30 2S -0.03851 0.00000 -0.00709 -0.01228 0.00000
31 3S -0.05570 0.00000 0.00030 0.00051 0.00000
32 4PX 0.19621 0.00000 -0.01557 0.22950 0.00000
33 4PY -0.16386 0.00000 -0.24748 0.01557 0.00000
34 4PZ 0.00000 0.21544 0.00000 0.00000 -0.16038
35 5PX 0.08621 0.00000 -0.00667 0.09254 0.00000
36 5PY -0.04921 0.00000 -0.10024 0.00667 0.00000
37 5PZ 0.00000 0.12822 0.00000 0.00000 -0.12928
38 6D 0 0.00089 0.00000 -0.00001 -0.00002 0.00000
39 6D+1 0.00000 -0.01365 0.00000 0.00000 0.01862
40 6D-1 0.00000 0.00788 0.00000 0.00000 0.01950
41 6D+2 0.01257 0.00000 0.02418 0.00543 0.00000
42 6D-2 -0.00105 0.00000 -0.00543 -0.03044 0.00000
43 4 C 1S 0.00000 0.00000 -0.00347 0.00000 0.00000
44 2S 0.00000 0.00000 0.01418 0.00000 0.00000
45 3S 0.00000 0.00000 -0.00059 0.00000 0.00000
46 4PX -0.08761 0.00000 0.00000 -0.25647 0.00000
47 4PY 0.00000 0.00000 0.22051 0.00000 0.00000
48 4PZ 0.00000 0.21544 0.00000 0.00000 -0.32076
49 5PX 0.00097 0.00000 0.00000 -0.10409 0.00000
50 5PY 0.00000 0.00000 0.08869 0.00000 0.00000
51 5PZ 0.00000 0.12822 0.00000 0.00000 -0.25857
52 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.01576 0.00000 0.00000 -0.01274
55 6D+2 0.00000 0.00000 0.03358 0.00000 0.00000
56 6D-2 -0.02071 0.00000 0.00000 -0.02104 0.00000
57 5 C 1S -0.01645 0.00000 0.00174 -0.00301 0.00000
58 2S 0.03851 0.00000 -0.00709 0.01228 0.00000
59 3S 0.05570 0.00000 0.00030 -0.00051 0.00000
60 4PX 0.19621 0.00000 0.01557 0.22950 0.00000
61 4PY 0.16386 0.00000 -0.24748 -0.01557 0.00000
62 4PZ 0.00000 0.21544 0.00000 0.00000 -0.16038
63 5PX 0.08621 0.00000 0.00667 0.09254 0.00000
64 5PY 0.04921 0.00000 -0.10024 -0.00667 0.00000
65 5PZ 0.00000 0.12822 0.00000 0.00000 -0.12928
66 6D 0 -0.00089 0.00000 -0.00001 0.00002 0.00000
67 6D+1 0.00000 0.01365 0.00000 0.00000 -0.01862
68 6D-1 0.00000 0.00788 0.00000 0.00000 0.01950
69 6D+2 -0.01257 0.00000 0.02418 -0.00543 0.00000
70 6D-2 -0.00105 0.00000 0.00543 -0.03044 0.00000
71 6 C 1S -0.01645 0.00000 0.00174 0.00301 0.00000
72 2S 0.03851 0.00000 -0.00709 -0.01228 0.00000
73 3S 0.05570 0.00000 0.00030 0.00051 0.00000
74 4PX 0.19621 0.00000 0.01557 -0.22950 0.00000
75 4PY -0.16386 0.00000 0.24748 -0.01557 0.00000
76 4PZ 0.00000 0.21544 0.00000 0.00000 0.16038
77 5PX 0.08621 0.00000 0.00667 -0.09254 0.00000
78 5PY -0.04921 0.00000 0.10024 -0.00667 0.00000
79 5PZ 0.00000 0.12822 0.00000 0.00000 0.12928
80 6D 0 -0.00089 0.00000 -0.00001 -0.00002 0.00000
81 6D+1 0.00000 0.01365 0.00000 0.00000 0.01862
82 6D-1 0.00000 -0.00788 0.00000 0.00000 0.01950
83 6D+2 -0.01257 0.00000 0.02418 0.00543 0.00000
84 6D-2 0.00105 0.00000 -0.00543 -0.03044 0.00000
85 7 H 1S 0.19386 0.00000 0.10965 -0.18993 0.00000
86 2S 0.06991 0.00000 0.05778 -0.10007 0.00000
87 3PX -0.01222 0.00000 -0.00805 0.00575 0.00000
88 3PY -0.00415 0.00000 0.00355 0.00805 0.00000
89 3PZ 0.00000 0.00742 0.00000 0.00000 0.00605
90 8 H 1S 0.19386 0.00000 0.10965 0.18993 0.00000
91 2S 0.06991 0.00000 0.05778 0.10007 0.00000
92 3PX -0.01222 0.00000 -0.00805 -0.00575 0.00000
93 3PY 0.00415 0.00000 -0.00355 0.00805 0.00000
94 3PZ 0.00000 0.00742 0.00000 0.00000 -0.00605
95 9 H 1S 0.00000 0.00000 -0.21931 0.00000 0.00000
96 2S 0.00000 0.00000 -0.11555 0.00000 0.00000
97 3PX -0.00504 0.00000 0.00000 -0.00820 0.00000
98 3PY 0.00000 0.00000 -0.01039 0.00000 0.00000
99 3PZ 0.00000 0.00742 0.00000 0.00000 -0.01210
100 10 H 1S -0.19386 0.00000 0.10965 -0.18993 0.00000
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
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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
24 6D 0 0.00000 0.00000 0.00000 0.00534 -0.00468
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
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9 5PZ 0.00000 0.00000 0.00000 0.00000 0.74806
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19 4PY -0.06625 0.05027 -0.02485 -0.02853 0.00000
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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
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38 6D 0 0.00811 -0.00277 -0.00479 0.02792 0.00000
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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
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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
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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 0.00000 -0.03803 0.00000
2 2S 0.05306 0.00000 0.00000 0.03533 0.00000
3 3S 2.81236 0.00000 0.00000 2.18922 0.00000
4 4PX 0.00000 -0.00300 0.19465 0.00000 -0.29136
5 4PY -0.15900 0.00000 0.00000 -0.10008 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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8 5PY -1.77546 0.00000 0.00000 -0.28386 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.00000 -0.05305 0.00000
14 6D-2 0.00000 -0.01472 0.01281 0.00000 0.03912
15 2 C 1S 0.03982 -0.06897 0.03294 -0.01902 0.00000
16 2S -0.02653 0.04595 -0.03060 0.01767 0.00000
17 3S -1.40618 2.43557 -1.89592 1.09461 0.00000
18 4PX 0.07015 -0.11850 0.12373 0.04095 0.14568
19 4PY 0.03750 -0.07015 -0.04095 -0.17101 -0.25232
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 1.26200 -1.04684 0.79388 0.88338 -0.23950
22 5PY -0.41039 -1.26200 -0.88338 -1.81392 0.41483
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.01422 -0.02462 0.01847 -0.01067 0.00000
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26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.01529 -0.00099 -0.01742 0.02287 -0.03388
28 6D-2 0.00099 -0.01643 -0.04299 0.01742 0.01956
29 3 C 1S 0.03982 0.06897 0.03294 0.01902 0.00000
30 2S -0.02653 -0.04595 -0.03060 -0.01767 0.00000
31 3S -1.40618 -2.43557 -1.89592 -1.09461 0.00000
32 4PX 0.07015 0.11850 0.12373 -0.04095 0.14568
33 4PY -0.03750 -0.07015 0.04095 -0.17101 0.25232
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 1.26200 1.04684 0.79388 -0.88338 -0.23950
36 5PY 0.41039 -1.26200 0.88338 -1.81392 -0.41483
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.01422 0.02462 0.01847 0.01067 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 -0.01742 -0.02287 -0.03388
42 6D-2 -0.00099 -0.01643 0.04299 0.01742 -0.01956
43 4 C 1S -0.07964 0.00000 0.00000 0.03803 0.00000
44 2S 0.05306 0.00000 0.00000 -0.03533 0.00000
45 3S 2.81236 0.00000 0.00000 -2.18922 0.00000
46 4PX 0.00000 0.00300 0.19465 0.00000 -0.29136
47 4PY 0.15900 0.00000 0.00000 -0.10008 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 1.13900 2.32394 0.00000 0.47901
50 5PY 1.77546 0.00000 0.00000 -0.28386 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.02843 0.00000 0.00000 0.02133 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 0.00000 0.05305 0.00000
56 6D-2 0.00000 -0.01472 -0.01281 0.00000 -0.03912
57 5 C 1S 0.03982 -0.06897 -0.03294 0.01902 0.00000
58 2S -0.02653 0.04595 0.03060 -0.01767 0.00000
59 3S -1.40618 2.43557 1.89592 -1.09461 0.00000
60 4PX -0.07015 0.11850 0.12373 0.04095 0.14568
61 4PY -0.03750 0.07015 -0.04095 -0.17101 -0.25232
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -1.26200 1.04684 0.79388 0.88338 -0.23950
64 5PY 0.41039 1.26200 -0.88338 -1.81392 0.41483
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.01422 -0.02462 -0.01847 0.01067 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 0.01742 -0.02287 0.03388
70 6D-2 0.00099 -0.01643 0.04299 -0.01742 -0.01956
71 6 C 1S 0.03982 0.06897 -0.03294 -0.01902 0.00000
72 2S -0.02653 -0.04595 0.03060 0.01767 0.00000
73 3S -1.40618 -2.43557 1.89592 1.09461 0.00000
74 4PX -0.07015 -0.11850 0.12373 -0.04095 0.14568
75 4PY 0.03750 0.07015 0.04095 -0.17101 0.25232
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -1.26200 -1.04684 0.79388 -0.88338 -0.23950
78 5PY -0.41039 1.26200 0.88338 -1.81392 -0.41483
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.01422 0.02462 -0.01847 -0.01067 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 0.01742 0.02287 0.03388
84 6D-2 -0.00099 -0.01643 -0.04299 -0.01742 0.01956
85 7 H 1S -0.00920 0.01594 -0.16887 0.09749 0.00000
86 2S -0.50770 0.87936 -0.05159 0.02978 0.00000
87 3PX 0.00916 0.00662 -0.02128 0.01863 -0.01794
88 3PY -0.01720 -0.00916 -0.01863 -0.00023 0.03108
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00920 -0.01594 -0.16887 -0.09749 0.00000
91 2S -0.50770 -0.87936 -0.05159 -0.02978 0.00000
92 3PX 0.00916 -0.00662 -0.02128 -0.01863 -0.01794
93 3PY 0.01720 -0.00916 0.01863 -0.00023 -0.03108
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.01840 0.00000 0.00000 -0.19499 0.00000
96 2S 1.01539 0.00000 0.00000 -0.05957 0.00000
97 3PX 0.00000 0.02249 0.01098 0.00000 0.03588
98 3PY -0.00133 0.00000 0.00000 0.03203 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00920 0.01594 0.16887 -0.09749 0.00000
101 2S -0.50770 0.87936 0.05159 -0.02978 0.00000
102 3PX -0.00916 -0.00662 -0.02128 0.01863 -0.01794
103 3PY 0.01720 0.00916 -0.01863 -0.00023 0.03108
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.00920 -0.01594 0.16887 0.09749 0.00000
106 2S -0.50770 -0.87936 0.05159 0.02978 0.00000
107 3PX -0.00916 0.00662 -0.02128 -0.01863 -0.01794
108 3PY -0.01720 0.00916 0.01863 -0.00023 -0.03108
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.01840 0.00000 0.00000 0.19499 0.00000
111 2S 1.01539 0.00000 0.00000 0.05957 0.00000
112 3PX 0.00000 -0.02249 0.01098 0.00000 0.03588
113 3PY 0.00133 0.00000 0.00000 0.03203 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
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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 0.00000 -0.01328 0.00000 0.00000
2 2S 0.00000 0.00000 -0.84882 0.00000 0.00000
3 3S 0.00000 0.00000 4.11230 0.00000 0.00000
4 4PX 0.00000 0.31473 0.00000 -0.46513 0.00000
5 4PY 0.00000 0.00000 -0.15126 0.00000 0.00000
6 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -3.09707 0.00000 5.10018 0.00000
8 5PY 0.00000 0.00000 0.41017 0.00000 0.00000
9 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.05167 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 0.00000 0.06767 0.00000 0.00000
14 6D-2 0.00000 0.18155 0.00000 -0.21839 0.00000
15 2 C 1S 0.00000 -0.01150 -0.00664 0.00000 0.00000
16 2S 0.00000 -0.73510 -0.42441 0.00000 0.00000
17 3S 0.00000 3.56135 2.05615 0.00000 0.00000
18 4PX 0.00000 -0.03476 -0.20178 -0.23256 0.00000
19 4PY 0.00000 -0.20178 0.19823 0.40281 0.00000
20 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 -0.46664 1.51868 2.55009 0.00000
22 5PY 0.00000 1.51868 -2.22026 -4.41689 0.00000
23 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.04474 0.02583 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 0.04931 -0.15308 -0.18913 0.00000
28 6D-2 0.00000 -0.09614 0.04931 0.10920 0.00000
29 3 C 1S 0.00000 -0.01150 0.00664 0.00000 0.00000
30 2S 0.00000 -0.73510 0.42441 0.00000 0.00000
31 3S 0.00000 3.56135 -2.05615 0.00000 0.00000
32 4PX 0.00000 -0.03476 0.20178 0.23256 0.00000
33 4PY 0.00000 0.20178 0.19823 0.40281 0.00000
34 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 -0.46664 -1.51868 -2.55009 0.00000
36 5PY 0.00000 -1.51868 -2.22026 -4.41689 0.00000
37 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.04474 -0.02583 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 0.04931 0.15308 0.18913 0.00000
42 6D-2 0.00000 0.09614 0.04931 0.10920 0.00000
43 4 C 1S 0.00000 0.00000 0.01328 0.00000 0.00000
44 2S 0.00000 0.00000 0.84882 0.00000 0.00000
45 3S 0.00000 0.00000 -4.11230 0.00000 0.00000
46 4PX 0.00000 0.31473 0.00000 0.46513 0.00000
47 4PY 0.00000 0.00000 -0.15126 0.00000 0.00000
48 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00000 -3.09707 0.00000 -5.10018 0.00000
50 5PY 0.00000 0.00000 0.41017 0.00000 0.00000
51 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.00000 -0.05167 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 0.00000 -0.06767 0.00000 0.00000
56 6D-2 0.00000 -0.18155 0.00000 -0.21839 0.00000
57 5 C 1S 0.00000 0.01150 0.00664 0.00000 0.00000
58 2S 0.00000 0.73510 0.42441 0.00000 0.00000
59 3S 0.00000 -3.56135 -2.05615 0.00000 0.00000
60 4PX 0.00000 -0.03476 -0.20178 0.23256 0.00000
61 4PY 0.00000 -0.20178 0.19823 -0.40281 0.00000
62 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 -0.46664 1.51868 -2.55009 0.00000
64 5PY 0.00000 1.51868 -2.22026 4.41689 0.00000
65 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 -0.04474 -0.02583 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 -0.04931 0.15308 -0.18913 0.00000
70 6D-2 0.00000 0.09614 -0.04931 0.10920 0.00000
71 6 C 1S 0.00000 0.01150 -0.00664 0.00000 0.00000
72 2S 0.00000 0.73510 -0.42441 0.00000 0.00000
73 3S 0.00000 -3.56135 2.05615 0.00000 0.00000
74 4PX 0.00000 -0.03476 0.20178 -0.23256 0.00000
75 4PY 0.00000 0.20178 0.19823 -0.40281 0.00000
76 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 -0.46664 -1.51868 2.55009 0.00000
78 5PY 0.00000 -1.51868 -2.22026 4.41689 0.00000
79 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 -0.04474 0.02583 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 -0.04931 -0.15308 0.18913 0.00000
84 6D-2 0.00000 -0.09614 -0.04931 0.10920 0.00000
85 7 H 1S 0.00000 -0.16184 -0.09344 0.00000 0.00000
86 2S 0.00000 -0.45639 -0.26350 0.00000 0.00000
87 3PX 0.00000 0.09288 0.04778 -0.02570 0.00000
88 3PY 0.00000 0.04778 0.03771 0.04451 0.00000
89 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.16184 0.09344 0.00000 0.00000
91 2S 0.00000 -0.45639 0.26350 0.00000 0.00000
92 3PX 0.00000 0.09288 -0.04778 0.02570 0.00000
93 3PY 0.00000 -0.04778 0.03771 0.04451 0.00000
94 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.18687 0.00000 0.00000
96 2S 0.00000 0.00000 0.52699 0.00000 0.00000
97 3PX 0.00000 0.01012 0.00000 0.05140 0.00000
98 3PY 0.00000 0.00000 0.12046 0.00000 0.00000
99 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.16184 0.09344 0.00000 0.00000
101 2S 0.00000 0.45639 0.26350 0.00000 0.00000
102 3PX 0.00000 0.09288 0.04778 0.02570 0.00000
103 3PY 0.00000 0.04778 0.03771 -0.04451 0.00000
104 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.16184 -0.09344 0.00000 0.00000
106 2S 0.00000 0.45639 -0.26350 0.00000 0.00000
107 3PX 0.00000 0.09288 -0.04778 -0.02570 0.00000
108 3PY 0.00000 -0.04778 0.03771 -0.04451 0.00000
109 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 -0.18687 0.00000 0.00000
111 2S 0.00000 0.00000 -0.52699 0.00000 0.00000
112 3PX 0.00000 0.01012 0.00000 -0.05140 0.00000
113 3PY 0.00000 0.00000 0.12046 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
41 6D+2 0.11446 -0.07772 0.00000 0.00000 -0.07492
42 6D-2 -0.05445 -0.11446 0.00000 0.00000 -0.07561
43 4 C 1S 0.00000 -0.03643 0.00000 0.00000 0.00841
44 2S 0.00000 -0.95467 0.00000 0.00000 -0.28003
45 3S 0.00000 4.09058 0.00000 0.00000 -1.47322
46 4PX -0.08308 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.07742 0.00000 0.00000 -0.34270
48 4PZ 0.00000 0.00000 0.00000 -0.17377 0.00000
49 5PX 1.13492 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.52113 0.00000 0.00000 1.66931
51 5PZ 0.00000 0.00000 0.00000 0.19948 0.00000
52 6D 0 0.00000 0.01660 0.00000 0.00000 0.08569
53 6D+1 0.00000 0.00000 -0.00606 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.39387 0.00000
55 6D+2 0.00000 0.12053 0.00000 0.00000 -0.05604
56 6D-2 0.14380 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.03155 0.01822 0.00000 0.00000 0.00420
58 2S -0.82677 0.47733 0.00000 0.00000 -0.14001
59 3S 3.54254 -2.04529 0.00000 0.00000 -0.73661
60 4PX 0.07883 0.00245 0.00000 0.00000 -0.11014
61 4PY -0.00245 -0.08166 0.00000 0.00000 -0.15193
62 4PZ 0.00000 0.00000 -0.15049 -0.08688 0.00000
63 5PX -0.67458 -0.26578 0.00000 0.00000 1.25666
64 5PY 0.26578 0.98147 0.00000 0.00000 -0.50730
65 5PZ 0.00000 0.00000 0.17276 0.09974 0.00000
66 6D 0 0.01437 -0.00830 0.00000 0.00000 0.04285
67 6D+1 0.00000 0.00000 0.29389 0.17317 0.00000
68 6D-1 0.00000 0.00000 0.17317 0.09393 0.00000
69 6D+2 -0.11446 -0.07772 0.00000 0.00000 -0.07492
70 6D-2 -0.05445 0.11446 0.00000 0.00000 0.07561
71 6 C 1S 0.03155 0.01822 0.00000 0.00000 -0.00420
72 2S 0.82677 0.47733 0.00000 0.00000 0.14001
73 3S -3.54254 -2.04529 0.00000 0.00000 0.73661
74 4PX -0.07883 0.00245 0.00000 0.00000 0.11014
75 4PY -0.00245 0.08166 0.00000 0.00000 -0.15193
76 4PZ 0.00000 0.00000 -0.15049 0.08688 0.00000
77 5PX 0.67458 -0.26578 0.00000 0.00000 -1.25666
78 5PY 0.26578 -0.98147 0.00000 0.00000 -0.50730
79 5PZ 0.00000 0.00000 0.17276 -0.09974 0.00000
80 6D 0 -0.01437 -0.00830 0.00000 0.00000 -0.04285
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
83 6D+2 0.11446 -0.07772 0.00000 0.00000 0.07492
84 6D-2 -0.05445 -0.11446 0.00000 0.00000 0.07561
85 7 H 1S -0.43048 0.24854 0.00000 0.00000 -0.32675
86 2S -0.56334 0.32524 0.00000 0.00000 -0.36186
87 3PX 0.06489 -0.02002 0.00000 0.00000 0.03632
88 3PY 0.02002 -0.04177 0.00000 0.00000 -0.06660
89 3PZ 0.00000 0.00000 0.20684 0.11942 0.00000
90 8 H 1S 0.43048 0.24854 0.00000 0.00000 0.32675
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
110 12 H 1S 0.00000 -0.49708 0.00000 0.00000 -0.65350
111 2S 0.00000 -0.65049 0.00000 0.00000 -0.72372
112 3PX -0.03021 0.00000 0.00000 0.00000 0.00000
113 3PY 0.00000 0.07645 0.00000 0.00000 -0.00370
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
2 2S 0.00000 -0.38424 0.00000 0.00000 0.26506
3 3S 0.00000 -1.67396 0.00000 0.00000 -0.41523
4 4PX -0.08834 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.17442 0.00000 0.00000 -0.11306
6 4PZ 0.00000 0.00000 0.00000 -0.16333 0.00000
7 5PX -1.23283 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 2.54755 0.00000 0.00000 -0.17813
9 5PZ 0.00000 0.00000 0.00000 0.14903 0.00000
10 6D 0 0.00000 0.06880 0.00000 0.00000 0.33354
11 6D+1 0.00000 0.00000 0.35008 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.21158 0.00000
13 6D+2 0.00000 0.14088 0.00000 0.00000 0.15286
14 6D-2 -0.11857 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00728 -0.01840 0.00000 0.00000 0.02299
16 2S 0.24251 0.38424 0.00000 0.00000 0.26506
17 3S 1.27585 1.67396 0.00000 0.00000 -0.41523
18 4PX -0.27911 -0.15105 0.00000 0.00000 -0.09792
19 4PY -0.11014 -0.08721 0.00000 0.00000 -0.05653
20 4PZ 0.00000 0.00000 -0.14145 0.08167 0.00000
21 5PX 0.94377 -2.20624 0.00000 0.00000 -0.15426
22 5PY 1.25666 -1.27378 0.00000 0.00000 -0.08906
23 5PZ 0.00000 0.00000 0.12906 -0.07451 0.00000
24 6D 0 -0.07421 -0.06880 0.00000 0.00000 0.33354
25 6D+1 0.00000 0.00000 -0.24620 -0.05997 0.00000
26 6D-1 0.00000 0.00000 0.05997 0.31545 0.00000
27 6D+2 -0.07561 0.07044 0.00000 0.00000 -0.07643
28 6D-2 -0.01239 0.12201 0.00000 0.00000 -0.13238
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
32 4PX -0.27911 0.15105 0.00000 0.00000 -0.09792
33 4PY 0.11014 -0.08721 0.00000 0.00000 0.05653
34 4PZ 0.00000 0.00000 0.14145 0.08167 0.00000
35 5PX 0.94377 2.20624 0.00000 0.00000 -0.15426
36 5PY -1.25666 -1.27378 0.00000 0.00000 0.08906
37 5PZ 0.00000 0.00000 -0.12906 -0.07451 0.00000
38 6D 0 -0.07421 0.06880 0.00000 0.00000 0.33354
39 6D+1 0.00000 0.00000 0.24620 -0.05997 0.00000
40 6D-1 0.00000 0.00000 0.05997 -0.31545 0.00000
41 6D+2 -0.07561 -0.07044 0.00000 0.00000 -0.07643
42 6D-2 0.01239 0.12201 0.00000 0.00000 0.13238
43 4 C 1S 0.00000 -0.01840 0.00000 0.00000 0.02299
44 2S 0.00000 0.38424 0.00000 0.00000 0.26506
45 3S 0.00000 1.67396 0.00000 0.00000 -0.41523
46 4PX -0.08834 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.17442 0.00000 0.00000 0.11306
48 4PZ 0.00000 0.00000 0.00000 -0.16333 0.00000
49 5PX -1.23283 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 2.54755 0.00000 0.00000 0.17813
51 5PZ 0.00000 0.00000 0.00000 0.14903 0.00000
52 6D 0 0.00000 -0.06880 0.00000 0.00000 0.33354
53 6D+1 0.00000 0.00000 -0.35008 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.21158 0.00000
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
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96 2S 0.00000 0.79328 0.00000 0.00000 0.08540
97 3PX -0.08757 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 -0.09186 0.00000 0.00000 -0.06073
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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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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
29 3 C 1S 0.04473 -0.02583 0.00000 0.00000 0.00000
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
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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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58 2S -0.57610 -0.33261 0.00000 0.00000 0.00000
59 3S 3.60582 2.08182 0.00000 0.00000 0.00000
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61 4PY 0.06000 -0.22784 -0.20950 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.16880 -0.09746
63 5PX 3.26273 2.00573 -0.21939 0.00000 0.00000
64 5PY 2.00573 0.94671 0.37999 0.00000 0.00000
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68 6D-1 0.00000 0.00000 0.00000 0.32152 0.25751
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
71 6 C 1S 0.04473 -0.02583 0.00000 0.00000 0.00000
72 2S 0.57610 -0.33261 0.00000 0.00000 0.00000
73 3S -3.60582 2.08182 0.00000 0.00000 0.00000
74 4PX 0.15856 0.06000 0.12096 0.00000 0.00000
75 4PY 0.06000 0.22784 0.20950 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 -0.16880 -0.09746
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78 5PY 2.00573 -0.94671 -0.37999 0.00000 0.00000
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80 6D 0 0.02022 -0.01167 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.11374 -0.32152
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
84 6D-2 0.15588 0.03643 -0.16711 0.00000 0.00000
85 7 H 1S 0.60887 0.35153 0.00000 0.00000 0.00000
86 2S 1.10366 0.63720 0.00000 0.00000 0.00000
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88 3PY 0.09042 0.01209 -0.16676 0.00000 0.00000
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91 2S -1.10366 0.63720 0.00000 0.00000 0.00000
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93 3PY 0.09042 -0.01209 0.16676 0.00000 0.00000
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95 9 H 1S 0.00000 -0.70306 0.00000 0.00000 0.00000
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97 3PX -0.04011 0.00000 -0.19255 0.00000 0.00000
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99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.35675
100 10 H 1S 0.60887 0.35153 0.00000 0.00000 0.00000
101 2S 1.10366 0.63720 0.00000 0.00000 0.00000
102 3PX -0.11650 -0.09042 0.09628 0.00000 0.00000
103 3PY -0.09042 -0.01209 -0.16676 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 -0.30895 0.17837
105 11 H 1S -0.60887 0.35153 0.00000 0.00000 0.00000
106 2S -1.10366 0.63720 0.00000 0.00000 0.00000
107 3PX 0.11650 -0.09042 0.09628 0.00000 0.00000
108 3PY -0.09042 0.01209 0.16676 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.30895 0.17837
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114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.35675
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
1 1 C 1S 0.00000 0.01492 0.00000 -0.01722 -0.02185
2 2S 0.00000 0.39681 0.00000 0.47244 -0.57757
3 3S 0.00000 -0.11822 0.00000 1.12329 0.68728
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5 4PY 0.00000 -0.10080 0.00000 -0.25873 0.12302
6 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
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14 6D-2 0.00000 0.00000 -0.33919 0.00000 0.00000
15 2 C 1S 0.00000 0.01492 0.01491 0.00861 -0.01093
16 2S 0.00000 0.39681 -0.40915 -0.23622 -0.28879
17 3S 0.00000 -0.11822 -0.97280 -0.56165 0.34364
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19 4PY 0.00000 -0.05040 0.09568 0.09301 0.19931
20 4PZ -0.05129 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.18691 -0.56365 0.24462 0.00958
22 5PY 0.00000 0.10791 0.24462 -0.84611 -0.20199
23 5PZ -0.86677 0.00000 0.00000 0.00000 0.00000
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25 6D+1 0.20839 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.15459 0.17454 -0.23842 0.06467
28 6D-2 0.00000 0.26777 -0.03688 0.17454 0.15364
29 3 C 1S 0.00000 0.01492 -0.01491 0.00861 0.01093
30 2S 0.00000 0.39681 0.40915 -0.23622 0.28879
31 3S 0.00000 -0.11822 0.97280 -0.56165 -0.34364
32 4PX 0.00000 -0.08730 -0.20349 0.09568 0.04405
33 4PY 0.00000 0.05040 0.09568 -0.09301 0.19931
34 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.18691 0.56365 0.24462 -0.00958
36 5PY 0.00000 -0.10791 0.24462 0.84611 -0.20199
37 5PZ 0.86677 0.00000 0.00000 0.00000 0.00000
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45 3S 0.00000 -0.11822 0.00000 1.12329 -0.68728
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47 4PY 0.00000 0.10080 0.00000 0.25873 0.12302
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58 2S 0.00000 0.39681 -0.40915 -0.23622 0.28879
59 3S 0.00000 -0.11822 -0.97280 -0.56165 -0.34364
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61 4PY 0.00000 0.05040 -0.09568 -0.09301 0.19931
62 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 -0.18691 0.56365 -0.24462 0.00958
64 5PY 0.00000 -0.10791 -0.24462 0.84611 -0.20199
65 5PZ 0.86677 0.00000 0.00000 0.00000 0.00000
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67 6D+1 0.20839 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.15459 0.17454 -0.23842 -0.06467
70 6D-2 0.00000 0.26777 -0.03688 0.17454 -0.15364
71 6 C 1S 0.00000 0.01492 -0.01491 0.00861 -0.01093
72 2S 0.00000 0.39681 0.40915 -0.23622 -0.28879
73 3S 0.00000 -0.11822 0.97280 -0.56165 0.34364
74 4PX 0.00000 0.08730 0.20349 -0.09568 0.04405
75 4PY 0.00000 -0.05040 -0.09568 0.09301 0.19931
76 4PZ -0.05129 0.00000 0.00000 0.00000 0.00000
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78 5PY 0.00000 0.10791 -0.24462 -0.84611 -0.20199
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81 6D+1 -0.20839 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.15459 -0.17454 -0.23842 0.06467
84 6D-2 0.00000 -0.26777 -0.03688 -0.17454 -0.15364
85 7 H 1S 0.00000 -0.21498 0.16198 0.09352 -0.17795
86 2S 0.00000 0.03815 0.10241 0.05913 0.08111
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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
94 3PZ -0.36740 0.00000 0.00000 0.00000 0.00000
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96 2S 0.00000 0.03815 0.00000 -0.11826 -0.16223
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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
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108 3PY 0.00000 -0.06358 0.23497 0.35100 -0.22672
109 3PZ 0.36740 0.00000 0.00000 0.00000 0.00000
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114 3PZ -0.36740 0.00000 0.00000 0.00000 0.00000
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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73 3S -0.59520 0.00000 0.00000 0.00000 2.56256
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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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79 5PZ 0.00000 -0.06593 0.01942 0.01121 0.00000
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82 6D-1 0.00000 -0.12596 0.03247 0.40315 0.00000
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85 7 H 1S -0.30821 0.00000 0.00000 0.00000 0.48910
86 2S 0.14049 0.00000 0.00000 0.00000 0.12319
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90 8 H 1S -0.30821 0.00000 0.00000 0.00000 0.48910
91 2S 0.14049 0.00000 0.00000 0.00000 0.12319
92 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
93 3PY 0.00341 0.00000 0.00000 0.00000 -0.26266
94 3PZ 0.00000 0.46191 0.48769 0.28157 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00000 0.00000 0.00000 0.00000
97 3PX -0.22476 0.00000 0.00000 0.00000 -0.51762
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.46191 0.00000 0.56314 0.00000
100 10 H 1S 0.30821 0.00000 0.00000 0.00000 -0.48910
101 2S -0.14049 0.00000 0.00000 0.00000 -0.12319
102 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
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
106 2S -0.14049 0.00000 0.00000 0.00000 -0.12319
107 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
108 3PY 0.00341 0.00000 0.00000 0.00000 -0.26266
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111 2S 0.00000 0.00000 0.00000 0.00000 0.00000
112 3PX -0.22476 0.00000 0.00000 0.00000 -0.51762
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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
1 1 C 1S -0.00987 -0.10693 0.00000 0.00000 0.00000
2 2S 0.22134 -1.22121 0.00000 0.00000 0.00000
3 3S 2.95899 12.85285 0.00000 0.00000 0.00000
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5 4PY -0.17672 0.04791 0.00000 0.00000 0.00000
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12 6D-1 0.00000 0.00000 0.00000 -0.06256 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
18 4PX -0.10698 -0.04149 0.00000 0.00000 0.03653
19 4PY 0.00858 -0.02396 0.00000 0.00000 -0.06327
20 4PZ 0.00000 0.00000 -0.24167 -0.13953 0.00000
21 5PX 1.59916 6.41906 0.00000 0.00000 0.05846
22 5PY -2.10368 3.70605 0.00000 0.00000 -0.10126
23 5PZ 0.00000 0.00000 -0.14226 -0.08213 0.00000
24 6D 0 0.02703 0.02906 0.00000 0.00000 0.00000
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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
35 5PX -1.59916 -6.41906 0.00000 0.00000 0.05846
36 5PY -2.10368 3.70605 0.00000 0.00000 0.10126
37 5PZ 0.00000 0.00000 -0.14226 0.08213 0.00000
38 6D 0 -0.02703 -0.02906 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.14171 0.35381 0.00000
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41 6D+2 0.08868 0.03940 0.00000 0.00000 0.24554
42 6D-2 0.20549 -0.06824 0.00000 0.00000 0.14176
43 4 C 1S 0.00987 0.10693 0.00000 0.00000 0.00000
44 2S -0.22134 1.22121 0.00000 0.00000 0.00000
45 3S -2.95899 -12.85285 0.00000 0.00000 0.00000
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47 4PY -0.17672 0.04791 0.00000 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.27905 0.00000
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50 5PY 0.66615 -7.41209 0.00000 0.00000 0.00000
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52 6D 0 -0.05406 0.02906 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.75452 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 -0.06256 0.00000
55 6D+2 0.26724 0.07880 0.00000 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.28352
57 5 C 1S 0.00493 -0.10693 0.00000 0.00000 0.00000
58 2S -0.11067 -1.22121 0.00000 0.00000 0.00000
59 3S -1.47950 12.85285 0.00000 0.00000 0.00000
60 4PX -0.10698 -0.04149 0.00000 0.00000 0.03653
61 4PY 0.00858 -0.02396 0.00000 0.00000 -0.06327
62 4PZ 0.00000 0.00000 0.24167 0.13953 0.00000
63 5PX 1.59916 6.41906 0.00000 0.00000 0.05846
64 5PY -2.10368 3.70605 0.00000 0.00000 -0.10126
65 5PZ 0.00000 0.00000 0.14226 0.08213 0.00000
66 6D 0 -0.02703 -0.02906 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.14171 -0.35381 0.00000
68 6D-1 0.00000 0.00000 -0.35381 0.55025 0.00000
69 6D+2 0.08868 0.03940 0.00000 0.00000 -0.24554
70 6D-2 -0.20549 0.06824 0.00000 0.00000 0.14176
71 6 C 1S -0.00493 0.10693 0.00000 0.00000 0.00000
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
77 5PX -1.59916 -6.41906 0.00000 0.00000 0.05846
78 5PY -2.10368 3.70605 0.00000 0.00000 0.10126
79 5PZ 0.00000 0.00000 0.14226 -0.08213 0.00000
80 6D 0 0.02703 0.02906 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.14171 0.35381 0.00000
82 6D-1 0.00000 0.00000 0.35381 0.55025 0.00000
83 6D+2 -0.08868 -0.03940 0.00000 0.00000 -0.24554
84 6D-2 -0.20549 0.06824 0.00000 0.00000 -0.14176
85 7 H 1S -0.28238 -0.38812 0.00000 0.00000 0.00000
86 2S -0.07113 -1.61690 0.00000 0.00000 0.00000
87 3PX -0.26266 -0.14564 0.00000 0.00000 -0.23374
88 3PY 0.36597 -0.08409 0.00000 0.00000 0.40485
89 3PZ 0.00000 0.00000 0.26245 0.15153 0.00000
90 8 H 1S 0.28238 0.38812 0.00000 0.00000 0.00000
91 2S 0.07113 1.61690 0.00000 0.00000 0.00000
92 3PX 0.26266 0.14564 0.00000 0.00000 -0.23374
93 3PY 0.36597 -0.08409 0.00000 0.00000 -0.40485
94 3PZ 0.00000 0.00000 0.26245 -0.15153 0.00000
95 9 H 1S 0.56477 -0.38812 0.00000 0.00000 0.00000
96 2S 0.14225 -1.61690 0.00000 0.00000 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.46749
98 3PY -0.08897 0.16817 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 -0.30305 0.00000
100 10 H 1S 0.28238 0.38812 0.00000 0.00000 0.00000
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
105 11 H 1S -0.28238 -0.38812 0.00000 0.00000 0.00000
106 2S -0.07113 -1.61690 0.00000 0.00000 0.00000
107 3PX 0.26266 0.14564 0.00000 0.00000 -0.23374
108 3PY 0.36597 -0.08409 0.00000 0.00000 -0.40485
109 3PZ 0.00000 0.00000 -0.26245 0.15153 0.00000
110 12 H 1S -0.56477 0.38812 0.00000 0.00000 0.00000
111 2S -0.14225 1.61690 0.00000 0.00000 0.00000
112 3PX 0.00000 0.00000 0.00000 0.00000 0.46749
113 3PY -0.08897 0.16817 0.00000 0.00000 0.00000
114 3PZ 0.00000 0.00000 0.00000 0.30305 0.00000
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
1 1 C 1S 0.00000 -0.07009 0.00000 0.00000 -0.04299
2 2S 0.00000 -0.38761 0.00000 0.00000 0.39421
3 3S 0.00000 2.71154 0.00000 0.00000 1.67562
4 4PX -0.74160 0.00000 0.37447 -0.43000 0.00000
5 4PY 0.00000 -0.00701 0.00000 0.00000 -0.41275
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -2.03726 0.00000 5.77443 -0.22256 0.00000
8 5PY 0.00000 -0.77462 0.00000 0.00000 -0.89500
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.57678 0.00000 0.00000 -0.53977
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 0.23403 0.00000 0.00000 0.29432
14 6D-2 0.52659 0.00000 -0.36431 0.50713 0.00000
15 2 C 1S -0.06070 -0.03505 0.00000 -0.03723 0.02150
16 2S -0.33568 -0.19380 0.00000 0.34140 -0.19711
17 3S 2.34827 1.35577 0.00000 1.45113 -0.83781
18 4PX -0.19065 0.31809 0.18723 -0.20206 0.36492
19 4PY 0.31809 -0.55795 -0.32430 -0.36492 -0.21931
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -1.09028 0.54674 2.88722 -0.61561 0.48392
22 5PY 0.54674 -1.72160 -5.00080 -0.48392 0.05683
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.49951 -0.28839 0.00000 -0.46745 0.26988
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 0.12668 -0.45345 -0.31550 -0.34704 -0.30677
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
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.49951 0.28839 0.00000 0.46745 0.26988
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 0.12668 0.45345 0.31550 0.34704 -0.30677
42 6D-2 0.30717 0.12668 0.18215 -0.09396 -0.34704
43 4 C 1S 0.00000 0.07009 0.00000 0.00000 -0.04299
44 2S 0.00000 0.38761 0.00000 0.00000 0.39421
45 3S 0.00000 -2.71154 0.00000 0.00000 1.67562
46 4PX -0.74160 0.00000 -0.37447 0.43000 0.00000
47 4PY 0.00000 -0.00701 0.00000 0.00000 0.41275
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -2.03726 0.00000 -5.77443 0.22256 0.00000
50 5PY 0.00000 -0.77462 0.00000 0.00000 0.89500
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.57678 0.00000 0.00000 -0.53977
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 0.00000 -0.23403 0.00000 0.00000 0.29432
56 6D-2 -0.52659 0.00000 -0.36431 0.50713 0.00000
57 5 C 1S 0.06070 0.03505 0.00000 -0.03723 0.02150
58 2S 0.33568 0.19380 0.00000 0.34140 -0.19711
59 3S -2.34827 -1.35577 0.00000 1.45113 -0.83781
60 4PX -0.19065 0.31809 -0.18723 0.20206 -0.36492
61 4PY 0.31809 -0.55795 0.32430 0.36492 0.21931
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -1.09028 0.54674 -2.88722 0.61561 -0.48392
64 5PY 0.54674 -1.72160 5.00080 0.48392 -0.05683
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.49951 0.28839 0.00000 -0.46745 0.26988
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 -0.12668 0.45345 -0.31550 -0.34704 -0.30677
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
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.49951 -0.28839 0.00000 0.46745 0.26988
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 -0.12668 -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
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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
1 1 C 1S 0.00000 0.00000 0.00000 -0.05858 -0.06316
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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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
18 4PX 0.00000 0.00000 -0.21612 0.18131 0.40008
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
24 6D 0 0.00000 0.00000 -0.34973 0.20192 0.39690
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
38 6D 0 0.00000 0.00000 0.34973 0.20192 -0.39690
39 6D+1 -0.51792 -0.36599 0.00000 0.00000 0.00000
40 6D-1 0.36599 0.09531 0.00000 0.00000 0.00000
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
46 4PX 0.00000 0.00000 0.09793 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.32080 -0.46197
48 4PZ 0.00000 -0.01427 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.69705 0.00000 0.00000
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
49 5PX 0.00000 0.00000 0.00000 0.00000 0.64327
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
60 4PX 0.00000 0.00000 0.40960 -0.03716 -0.43531
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
92 3PX 0.00000 0.00000 -0.58469 -0.37498 -0.27724
93 3PY 0.00000 0.00000 0.33757 -0.15575 0.37498
94 3PZ 0.00000 -0.38587 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.64593 -0.47150 0.00000
96 2S 0.00000 0.00000 0.29024 0.02562 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 -0.37225
98 3PY 0.00000 0.00000 0.67514 -0.49374 0.00000
99 3PZ 0.00000 0.38587 0.00000 0.00000 0.00000
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
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103 3PY 0.00000 -0.00004 -0.00133 0.00000 -0.00009
104 3PZ 0.00354 0.00000 0.00000 0.00252 0.00000
105 11 H 1S 0.00000 -0.04563 0.02634 0.00000 -0.00144
106 2S 0.00000 -0.01915 0.01106 0.00000 -0.00005
107 3PX 0.00000 -0.00182 0.00205 0.00000 -0.00022
108 3PY 0.00000 0.00205 0.00055 0.00000 0.00013
109 3PZ 0.00548 0.00000 0.00000 0.00408 0.00000
110 12 H 1S 0.00000 -0.01161 -0.00175 0.00000 -0.00052
111 2S 0.00000 -0.00484 -0.00652 0.00000 0.00001
112 3PX 0.00000 -0.00155 -0.00026 0.00000 0.00004
113 3PY 0.00000 0.00042 -0.00094 0.00000 0.00011
114 3PZ 0.00354 0.00000 0.00000 0.00252 0.00000
81 82 83 84 85
81 6D+1 0.00054
82 6D-1 0.00022 0.00079
83 6D+2 0.00000 0.00000 0.00167
84 6D-2 0.00000 0.00000 -0.00017 0.00187
85 7 H 1S 0.00000 0.00000 -0.00047 0.00014 0.19316
86 2S 0.00000 0.00000 0.00008 0.00071 0.06906
87 3PX 0.00000 0.00000 -0.00010 0.00012 -0.01284
88 3PY 0.00000 0.00000 0.00019 -0.00003 -0.00741
89 3PZ 0.00019 0.00025 0.00000 0.00000 0.00000
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91 2S 0.00000 0.00000 0.00065 -0.00112 -0.01341
92 3PX 0.00000 0.00000 0.00004 -0.00008 -0.00074
93 3PY 0.00000 0.00000 -0.00003 0.00004 -0.00158
94 3PZ -0.00003 0.00002 0.00000 0.00000 0.00000
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101 2S 0.00000 0.00000 0.00070 0.00456 0.00336
102 3PX 0.00000 0.00000 -0.00018 0.00033 0.00007
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104 3PZ 0.00001 -0.00037 0.00000 0.00000 0.00000
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106 2S 0.00000 0.00000 0.00296 -0.00513 -0.00615
107 3PX 0.00000 0.00000 0.00040 -0.00025 0.00000
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109 3PZ 0.00023 -0.00014 0.00000 0.00000 0.00000
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111 2S 0.00000 0.00000 -0.00430 0.00167 -0.01341
112 3PX 0.00000 0.00000 0.00008 -0.00031 -0.00173
113 3PY 0.00000 0.00000 0.00027 -0.00055 0.00015
114 3PZ 0.00033 0.00018 0.00000 0.00000 0.00000
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86 2S 0.02777
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88 3PY -0.00232 0.00050 0.00043
89 3PZ 0.00000 0.00000 0.00000 0.00020
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91 2S -0.00779 0.00007 0.00123 0.00000 0.06906
92 3PX 0.00007 0.00011 -0.00001 0.00000 -0.01284
93 3PY -0.00123 0.00001 -0.00003 0.00000 0.00741
94 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
95 9 H 1S -0.00615 0.00034 -0.00020 0.00000 -0.01500
96 2S -0.00402 0.00033 -0.00026 0.00000 -0.01341
97 3PX 0.00039 0.00002 -0.00002 0.00000 -0.00173
98 3PY -0.00016 0.00002 0.00002 0.00000 -0.00015
99 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
100 10 H 1S 0.00336 -0.00007 -0.00004 0.00000 -0.00804
101 2S 0.00393 0.00004 0.00002 0.00000 -0.00615
102 3PX -0.00004 -0.00003 -0.00001 0.00000 0.00000
103 3PY -0.00002 -0.00001 -0.00002 0.00000 -0.00039
104 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
105 11 H 1S -0.00615 0.00000 0.00039 0.00000 0.00191
106 2S -0.00402 -0.00006 0.00042 0.00000 0.00336
107 3PX 0.00006 0.00002 0.00002 0.00000 0.00007
108 3PY 0.00042 -0.00002 0.00002 0.00000 -0.00004
109 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
110 12 H 1S -0.01341 0.00099 -0.00143 0.00000 -0.00804
111 2S -0.00779 0.00110 -0.00055 0.00000 -0.00615
112 3PX -0.00103 0.00001 0.00006 0.00000 0.00034
113 3PY 0.00068 0.00005 0.00007 0.00000 0.00020
114 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
91 92 93 94 95
91 2S 0.02777
92 3PX -0.00401 0.00101
93 3PY 0.00232 -0.00050 0.00043
94 3PZ 0.00000 0.00000 0.00000 0.00020
95 9 H 1S -0.01341 0.00099 0.00143 0.00000 0.19316
96 2S -0.00779 0.00110 0.00055 0.00000 0.06906
97 3PX -0.00103 0.00001 -0.00006 0.00000 0.00000
98 3PY -0.00068 -0.00005 0.00007 0.00000 0.01483
99 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
100 10 H 1S -0.00615 0.00000 -0.00039 0.00000 -0.01500
101 2S -0.00402 -0.00006 -0.00042 0.00000 -0.01341
102 3PX 0.00006 0.00002 -0.00002 0.00000 -0.00099
103 3PY -0.00042 0.00002 0.00002 0.00000 0.00143
104 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
105 11 H 1S 0.00336 -0.00007 0.00004 0.00000 -0.00804
106 2S 0.00393 0.00004 -0.00002 0.00000 -0.00615
107 3PX -0.00004 -0.00003 0.00001 0.00000 -0.00034
108 3PY 0.00002 0.00001 -0.00002 0.00000 -0.00020
109 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
110 12 H 1S -0.00615 0.00034 0.00020 0.00000 0.00191
111 2S -0.00402 0.00033 0.00026 0.00000 0.00336
112 3PX 0.00039 0.00002 0.00002 0.00000 0.00000
113 3PY 0.00016 -0.00002 0.00002 0.00000 -0.00008
114 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
96 97 98 99 100
96 2S 0.02777
97 3PX 0.00000 0.00015
98 3PY 0.00463 0.00000 0.00130
99 3PZ 0.00000 0.00000 0.00000 0.00020
100 10 H 1S -0.01341 0.00173 -0.00015 0.00000 0.19316
101 2S -0.00779 0.00103 -0.00068 0.00000 0.06906
102 3PX -0.00110 0.00001 0.00005 0.00000 0.01284
103 3PY 0.00055 0.00006 0.00007 0.00000 0.00741
104 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
105 11 H 1S -0.00615 -0.00034 -0.00020 0.00000 -0.01500
106 2S -0.00402 -0.00039 -0.00016 0.00000 -0.01341
107 3PX -0.00033 0.00002 -0.00002 0.00000 0.00074
108 3PY -0.00026 0.00002 0.00002 0.00000 0.00158
109 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
110 12 H 1S 0.00336 0.00000 0.00008 0.00000 -0.00804
111 2S 0.00393 0.00000 -0.00005 0.00000 -0.00615
112 3PX 0.00000 -0.00002 0.00000 0.00000 -0.00034
113 3PY 0.00005 0.00000 -0.00004 0.00000 0.00020
114 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
101 102 103 104 105
101 2S 0.02777
102 3PX 0.00401 0.00101
103 3PY 0.00232 0.00050 0.00043
104 3PZ 0.00000 0.00000 0.00000 0.00020
105 11 H 1S -0.01341 0.00074 -0.00158 0.00000 0.19316
106 2S -0.00779 -0.00007 -0.00123 0.00000 0.06906
107 3PX -0.00007 0.00011 -0.00001 0.00000 0.01284
108 3PY 0.00123 0.00001 -0.00003 0.00000 -0.00741
109 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
110 12 H 1S -0.00615 -0.00034 0.00020 0.00000 -0.01500
111 2S -0.00402 -0.00033 0.00026 0.00000 -0.01341
112 3PX -0.00039 0.00002 -0.00002 0.00000 0.00173
113 3PY 0.00016 0.00002 0.00002 0.00000 0.00015
114 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
106 107 108 109 110
106 2S 0.02777
107 3PX 0.00401 0.00101
108 3PY -0.00232 -0.00050 0.00043
109 3PZ 0.00000 0.00000 0.00000 0.00020
110 12 H 1S -0.01341 -0.00099 -0.00143 0.00000 0.19316
111 2S -0.00779 -0.00110 -0.00055 0.00000 0.06906
112 3PX 0.00103 0.00001 -0.00006 0.00000 0.00000
113 3PY 0.00068 -0.00005 0.00007 0.00000 -0.01483
114 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
111 112 113 114
111 2S 0.02777
112 3PX 0.00000 0.00015
113 3PY -0.00463 0.00000 0.00130
114 3PZ 0.00000 0.00000 0.00000 0.00020
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03129
2 2S -0.05500 0.14666
3 3S -0.06361 0.10640 0.08694
4 4PX 0.00000 0.00000 0.00000 0.20614
5 4PY 0.00167 -0.00719 0.00521 0.00000 0.19435
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.07083 0.00000
8 5PY 0.00793 -0.01327 -0.00935 0.00000 0.06735
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00178 -0.00474 -0.00284 0.00000 0.00138
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13 6D+2 -0.00111 0.00212 -0.00069 0.00000 -0.01255
14 6D-2 0.00000 0.00000 0.00000 -0.01538 0.00000
15 2 C 1S 0.00808 -0.01659 0.00029 -0.03230 0.01857
16 2S -0.01659 0.03119 0.00451 0.06680 -0.03838
17 3S 0.00029 0.00451 -0.01330 0.04881 -0.03730
18 4PX 0.03223 -0.06664 -0.05671 -0.11503 0.06679
19 4PY -0.01869 0.03866 0.02362 0.07224 -0.03476
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00593 -0.01631 -0.01216 -0.04944 0.02498
22 5PY -0.00700 0.01482 0.00919 0.02193 -0.00598
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24 6D 0 0.00164 -0.00257 -0.00148 -0.00177 0.00115
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28 6D-2 0.00401 -0.00795 -0.00745 -0.01078 -0.00071
29 3 C 1S -0.00160 0.00321 -0.00051 0.00404 -0.00500
30 2S 0.00321 -0.00668 -0.00071 -0.01039 0.01060
31 3S -0.00051 -0.00071 0.00799 -0.00924 0.02532
32 4PX -0.00231 0.00399 0.01731 0.00537 -0.00417
33 4PY 0.00600 -0.01429 -0.02066 -0.01674 0.01745
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38 6D 0 -0.00017 0.00015 0.00040 -0.00040 0.00082
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57 5 C 1S -0.00160 0.00321 -0.00051 -0.00404 -0.00500
58 2S 0.00321 -0.00668 -0.00071 0.01039 0.01060
59 3S -0.00051 -0.00071 0.00799 0.00924 0.02532
60 4PX 0.00231 -0.00399 -0.01731 0.00537 0.00417
61 4PY 0.00600 -0.01429 -0.02066 0.01674 0.01745
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00169 -0.00433 -0.00562 0.00641 0.00285
64 5PY 0.00225 -0.00531 -0.00670 0.00892 0.01987
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00017 0.00015 0.00040 0.00040 0.00082
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 0.00007 0.00088 -0.00011 0.00096
70 6D-2 -0.00192 0.00406 0.00441 -0.00717 -0.00335
71 6 C 1S 0.00808 -0.01659 0.00029 0.03230 0.01857
72 2S -0.01659 0.03119 0.00451 -0.06680 -0.03838
73 3S 0.00029 0.00451 -0.01330 -0.04881 -0.03730
74 4PX -0.03223 0.06664 0.05671 -0.11503 -0.06679
75 4PY -0.01869 0.03866 0.02362 -0.07224 -0.03476
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.00593 0.01631 0.01216 -0.04944 -0.02498
78 5PY -0.00700 0.01482 0.00919 -0.02193 -0.00598
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84 6D-2 -0.00401 0.00795 0.00745 -0.01078 0.00071
85 7 H 1S 0.00749 -0.01622 -0.03158 -0.02694 0.00373
86 2S 0.00545 -0.01018 -0.01440 -0.02440 -0.00457
87 3PX 0.00038 -0.00087 0.00078 -0.00244 0.00097
88 3PY -0.00066 0.00134 0.00184 0.00153 -0.00258
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90 8 H 1S -0.00399 0.00851 0.02387 0.01448 -0.01069
91 2S -0.00288 0.00615 0.01103 0.01482 -0.00912
92 3PX -0.00011 0.00020 -0.00088 0.00053 -0.00005
93 3PY -0.00001 -0.00002 0.00066 0.00009 0.00005
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96 2S 0.00098 -0.00204 -0.00113 0.00000 0.00212
97 3PX 0.00000 0.00000 0.00000 -0.00059 0.00000
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100 10 H 1S -0.00399 0.00851 0.02387 -0.01448 -0.01069
101 2S -0.00288 0.00615 0.01103 -0.01482 -0.00912
102 3PX 0.00011 -0.00020 0.00088 0.00053 0.00005
103 3PY -0.00001 -0.00002 0.00066 -0.00009 0.00005
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00749 -0.01622 -0.03158 0.02694 0.00373
106 2S 0.00545 -0.01018 -0.01440 0.02440 -0.00457
107 3PX -0.00038 0.00087 -0.00078 -0.00244 -0.00097
108 3PY -0.00066 0.00134 0.00184 -0.00153 -0.00258
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.03983 0.07485 0.06445 0.00000 0.16861
111 2S -0.00665 0.01331 0.01458 0.00000 0.06675
112 3PX 0.00000 0.00000 0.00000 0.00518 0.00000
113 3PY 0.00554 -0.00969 -0.00753 0.00000 -0.01075
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.14930
7 5PX 0.00000 0.02568
8 5PY 0.00000 0.00000 0.02577
9 5PZ 0.11056 0.00000 0.00000 0.08330
10 6D 0 0.00000 0.00000 0.00057 0.00000 0.00020
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.00748 0.00000 0.00000 -0.00532 0.00000
13 6D+2 0.00000 0.00000 -0.00421 0.00000 -0.00019
14 6D-2 0.00000 -0.00490 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00903 0.00164 0.00000 0.00164
16 2S 0.00000 0.02099 -0.00672 0.00000 -0.00257
17 3S 0.00000 0.01404 -0.00594 0.00000 -0.00148
18 4PX 0.00000 -0.03716 0.03207 0.00000 0.00188
19 4PY 0.00000 0.02902 -0.01827 0.00000 -0.00096
20 4PZ 0.09785 0.00000 0.00000 0.06909 0.00000
21 5PX 0.00000 -0.01565 0.01043 0.00000 0.00059
22 5PY 0.00000 0.00892 -0.00448 0.00000 -0.00033
23 5PZ 0.06909 0.00000 0.00000 0.04987 0.00000
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25 6D+1 -0.00891 0.00000 0.00000 -0.00656 0.00000
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27 6D+2 0.00000 0.00008 -0.00430 0.00000 -0.00017
28 6D-2 0.00000 -0.00412 0.00081 0.00000 0.00017
29 3 C 1S 0.00000 0.00110 -0.00259 0.00000 -0.00017
30 2S 0.00000 -0.00243 0.00641 0.00000 0.00015
31 3S 0.00000 -0.00299 0.00822 0.00000 0.00040
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33 4PY 0.00000 -0.01181 0.01487 0.00000 -0.00075
34 4PZ -0.00503 0.00000 0.00000 -0.01384 0.00000
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37 5PZ -0.01384 0.00000 0.00000 -0.01699 0.00000
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39 6D+1 0.00303 0.00000 0.00000 0.00306 0.00000
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42 6D-2 0.00000 -0.00291 0.00212 0.00000 0.00005
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51 5PZ -0.05531 0.00000 0.00000 -0.05042 0.00000
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56 6D-2 0.00000 -0.00133 0.00000 0.00000 0.00000
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59 3S 0.00000 0.00299 0.00822 0.00000 0.00040
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98 3PY 0.00009 -0.00018 0.00110 0.00015 0.00039
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00749 -0.01622 -0.03158 0.01024 0.02520
101 2S 0.00545 -0.01018 -0.01440 0.01615 0.01884
102 3PX 0.00038 -0.00073 -0.00199 -0.00146 0.00096
103 3PY -0.00066 0.00143 0.00025 0.00041 -0.00356
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S -0.03983 0.07485 0.06445 -0.14602 0.08431
106 2S -0.00665 0.01331 0.01458 -0.05781 0.03337
107 3PX -0.00479 0.00839 0.00652 -0.00677 0.00690
108 3PY 0.00277 -0.00484 -0.00377 0.00690 0.00120
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S 0.00749 -0.01622 -0.03158 -0.01670 -0.02146
111 2S 0.00545 -0.01018 -0.01440 -0.00824 -0.02341
112 3PX 0.00077 -0.00160 -0.00121 -0.00363 -0.00084
113 3PY 0.00000 -0.00009 0.00160 -0.00029 -0.00139
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 4PZ 0.14930
77 5PX 0.00000 0.02575
78 5PY 0.00000 -0.00004 0.02570
79 5PZ 0.11056 0.00000 0.00000 0.08330
80 6D 0 0.00000 -0.00050 0.00029 0.00000 0.00020
81 6D+1 0.00648 0.00000 0.00000 0.00460 0.00000
82 6D-1 -0.00374 0.00000 0.00000 -0.00266 0.00000
83 6D+2 0.00000 0.00030 0.00473 0.00000 0.00009
84 6D-2 0.00000 0.00438 0.00030 0.00000 -0.00016
85 7 H 1S 0.00000 0.01639 0.00872 0.00000 0.00072
86 2S 0.00000 0.01010 0.00480 0.00000 0.00022
87 3PX 0.00000 -0.00038 -0.00043 0.00000 -0.00005
88 3PY 0.00000 -0.00027 -0.00011 0.00000 -0.00005
89 3PZ -0.00034 0.00000 0.00000 -0.00061 0.00000
90 8 H 1S 0.00000 -0.00152 0.00088 0.00000 -0.00020
91 2S 0.00000 -0.00217 0.00125 0.00000 -0.00012
92 3PX 0.00000 -0.00008 -0.00020 0.00000 0.00000
93 3PY 0.00000 -0.00020 -0.00032 0.00000 0.00000
94 3PZ -0.00228 0.00000 0.00000 -0.00218 0.00000
95 9 H 1S 0.00000 0.00064 -0.01855 0.00000 0.00072
96 2S 0.00000 0.00090 -0.01115 0.00000 0.00022
97 3PX 0.00000 0.00012 0.00003 0.00000 0.00002
98 3PY 0.00000 -0.00014 -0.00062 0.00000 0.00006
99 3PZ -0.00034 0.00000 0.00000 -0.00061 0.00000
100 10 H 1S 0.00000 -0.00429 0.01093 0.00000 -0.00052
101 2S 0.00000 0.00323 0.00745 0.00000 0.00001
102 3PX 0.00000 -0.00116 0.00064 0.00000 -0.00007
103 3PY 0.00000 -0.00004 -0.00133 0.00000 -0.00009
104 3PZ 0.00354 0.00000 0.00000 0.00252 0.00000
105 11 H 1S 0.00000 -0.04563 0.02634 0.00000 -0.00144
106 2S 0.00000 -0.01915 0.01106 0.00000 -0.00005
107 3PX 0.00000 -0.00182 0.00205 0.00000 -0.00022
108 3PY 0.00000 0.00205 0.00055 0.00000 0.00013
109 3PZ 0.00548 0.00000 0.00000 0.00408 0.00000
110 12 H 1S 0.00000 -0.01161 -0.00175 0.00000 -0.00052
111 2S 0.00000 -0.00484 -0.00652 0.00000 0.00001
112 3PX 0.00000 -0.00155 -0.00026 0.00000 0.00004
113 3PY 0.00000 0.00042 -0.00094 0.00000 0.00011
114 3PZ 0.00354 0.00000 0.00000 0.00252 0.00000
81 82 83 84 85
81 6D+1 0.00054
82 6D-1 0.00022 0.00079
83 6D+2 0.00000 0.00000 0.00167
84 6D-2 0.00000 0.00000 -0.00017 0.00187
85 7 H 1S 0.00000 0.00000 -0.00047 0.00014 0.19316
86 2S 0.00000 0.00000 0.00008 0.00071 0.06906
87 3PX 0.00000 0.00000 -0.00010 0.00012 -0.01284
88 3PY 0.00000 0.00000 0.00019 -0.00003 -0.00741
89 3PZ 0.00019 0.00025 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00030 -0.00052 -0.01500
91 2S 0.00000 0.00000 0.00065 -0.00112 -0.01341
92 3PX 0.00000 0.00000 0.00004 -0.00008 -0.00074
93 3PY 0.00000 0.00000 -0.00003 0.00004 -0.00158
94 3PZ -0.00003 0.00002 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00011 0.00048 -0.00804
96 2S 0.00000 0.00000 -0.00066 0.00028 -0.00615
97 3PX 0.00000 0.00000 0.00003 0.00023 0.00034
98 3PY 0.00000 0.00000 0.00008 -0.00004 -0.00020
99 3PZ -0.00012 -0.00029 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 -0.00071 0.00959 0.00191
101 2S 0.00000 0.00000 0.00070 0.00456 0.00336
102 3PX 0.00000 0.00000 -0.00018 0.00033 0.00007
103 3PY 0.00000 0.00000 -0.00037 0.00045 0.00004
104 3PZ 0.00001 -0.00037 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.00565 -0.00979 -0.00804
106 2S 0.00000 0.00000 0.00296 -0.00513 -0.00615
107 3PX 0.00000 0.00000 0.00040 -0.00025 0.00000
108 3PY 0.00000 0.00000 0.00022 0.00040 0.00039
109 3PZ 0.00023 -0.00014 0.00000 0.00000 0.00000
110 12 H 1S 0.00000 0.00000 -0.00795 0.00540 -0.01500
111 2S 0.00000 0.00000 -0.00430 0.00167 -0.01341
112 3PX 0.00000 0.00000 0.00008 -0.00031 -0.00173
113 3PY 0.00000 0.00000 0.00027 -0.00055 0.00015
114 3PZ 0.00033 0.00018 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.02777
87 3PX -0.00401 0.00101
88 3PY -0.00232 0.00050 0.00043
89 3PZ 0.00000 0.00000 0.00000 0.00020
90 8 H 1S -0.01341 -0.00074 0.00158 0.00000 0.19316
91 2S -0.00779 0.00007 0.00123 0.00000 0.06906
92 3PX 0.00007 0.00011 -0.00001 0.00000 -0.01284
93 3PY -0.00123 0.00001 -0.00003 0.00000 0.00741
94 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
95 9 H 1S -0.00615 0.00034 -0.00020 0.00000 -0.01500
96 2S -0.00402 0.00033 -0.00026 0.00000 -0.01341
97 3PX 0.00039 0.00002 -0.00002 0.00000 -0.00173
98 3PY -0.00016 0.00002 0.00002 0.00000 -0.00015
99 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
100 10 H 1S 0.00336 -0.00007 -0.00004 0.00000 -0.00804
101 2S 0.00393 0.00004 0.00002 0.00000 -0.00615
102 3PX -0.00004 -0.00003 -0.00001 0.00000 0.00000
103 3PY -0.00002 -0.00001 -0.00002 0.00000 -0.00039
104 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
105 11 H 1S -0.00615 0.00000 0.00039 0.00000 0.00191
106 2S -0.00402 -0.00006 0.00042 0.00000 0.00336
107 3PX 0.00006 0.00002 0.00002 0.00000 0.00007
108 3PY 0.00042 -0.00002 0.00002 0.00000 -0.00004
109 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
110 12 H 1S -0.01341 0.00099 -0.00143 0.00000 -0.00804
111 2S -0.00779 0.00110 -0.00055 0.00000 -0.00615
112 3PX -0.00103 0.00001 0.00006 0.00000 0.00034
113 3PY 0.00068 0.00005 0.00007 0.00000 0.00020
114 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
91 92 93 94 95
91 2S 0.02777
92 3PX -0.00401 0.00101
93 3PY 0.00232 -0.00050 0.00043
94 3PZ 0.00000 0.00000 0.00000 0.00020
95 9 H 1S -0.01341 0.00099 0.00143 0.00000 0.19316
96 2S -0.00779 0.00110 0.00055 0.00000 0.06906
97 3PX -0.00103 0.00001 -0.00006 0.00000 0.00000
98 3PY -0.00068 -0.00005 0.00007 0.00000 0.01483
99 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
100 10 H 1S -0.00615 0.00000 -0.00039 0.00000 -0.01500
101 2S -0.00402 -0.00006 -0.00042 0.00000 -0.01341
102 3PX 0.00006 0.00002 -0.00002 0.00000 -0.00099
103 3PY -0.00042 0.00002 0.00002 0.00000 0.00143
104 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
105 11 H 1S 0.00336 -0.00007 0.00004 0.00000 -0.00804
106 2S 0.00393 0.00004 -0.00002 0.00000 -0.00615
107 3PX -0.00004 -0.00003 0.00001 0.00000 -0.00034
108 3PY 0.00002 0.00001 -0.00002 0.00000 -0.00020
109 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
110 12 H 1S -0.00615 0.00034 0.00020 0.00000 0.00191
111 2S -0.00402 0.00033 0.00026 0.00000 0.00336
112 3PX 0.00039 0.00002 0.00002 0.00000 0.00000
113 3PY 0.00016 -0.00002 0.00002 0.00000 -0.00008
114 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
96 97 98 99 100
96 2S 0.02777
97 3PX 0.00000 0.00015
98 3PY 0.00463 0.00000 0.00130
99 3PZ 0.00000 0.00000 0.00000 0.00020
100 10 H 1S -0.01341 0.00173 -0.00015 0.00000 0.19316
101 2S -0.00779 0.00103 -0.00068 0.00000 0.06906
102 3PX -0.00110 0.00001 0.00005 0.00000 0.01284
103 3PY 0.00055 0.00006 0.00007 0.00000 0.00741
104 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
105 11 H 1S -0.00615 -0.00034 -0.00020 0.00000 -0.01500
106 2S -0.00402 -0.00039 -0.00016 0.00000 -0.01341
107 3PX -0.00033 0.00002 -0.00002 0.00000 0.00074
108 3PY -0.00026 0.00002 0.00002 0.00000 0.00158
109 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
110 12 H 1S 0.00336 0.00000 0.00008 0.00000 -0.00804
111 2S 0.00393 0.00000 -0.00005 0.00000 -0.00615
112 3PX 0.00000 -0.00002 0.00000 0.00000 -0.00034
113 3PY 0.00005 0.00000 -0.00004 0.00000 0.00020
114 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
101 102 103 104 105
101 2S 0.02777
102 3PX 0.00401 0.00101
103 3PY 0.00232 0.00050 0.00043
104 3PZ 0.00000 0.00000 0.00000 0.00020
105 11 H 1S -0.01341 0.00074 -0.00158 0.00000 0.19316
106 2S -0.00779 -0.00007 -0.00123 0.00000 0.06906
107 3PX -0.00007 0.00011 -0.00001 0.00000 0.01284
108 3PY 0.00123 0.00001 -0.00003 0.00000 -0.00741
109 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
110 12 H 1S -0.00615 -0.00034 0.00020 0.00000 -0.01500
111 2S -0.00402 -0.00033 0.00026 0.00000 -0.01341
112 3PX -0.00039 0.00002 -0.00002 0.00000 0.00173
113 3PY 0.00016 0.00002 0.00002 0.00000 0.00015
114 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
106 107 108 109 110
106 2S 0.02777
107 3PX 0.00401 0.00101
108 3PY -0.00232 -0.00050 0.00043
109 3PZ 0.00000 0.00000 0.00000 0.00020
110 12 H 1S -0.01341 -0.00099 -0.00143 0.00000 0.19316
111 2S -0.00779 -0.00110 -0.00055 0.00000 0.06906
112 3PX 0.00103 0.00001 -0.00006 0.00000 0.00000
113 3PY 0.00068 -0.00005 0.00007 0.00000 -0.01483
114 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000
111 112 113 114
111 2S 0.02777
112 3PX 0.00000 0.00015
113 3PY -0.00463 0.00000 0.00130
114 3PZ 0.00000 0.00000 0.00000 0.00020
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
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.00001 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 0.00000 -0.00002 -0.00022 0.00000 -0.00002
56 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
57 5 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
58 2S 0.00000 -0.00007 -0.00009 -0.00011 -0.00020
59 3S -0.00001 -0.00009 0.00305 -0.00068 -0.00323
60 4PX 0.00000 -0.00004 -0.00127 -0.00004 -0.00008
61 4PY 0.00000 -0.00027 -0.00263 -0.00034 -0.00054
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00005 -0.00083 -0.00203 -0.00014 -0.00053
64 5PY 0.00011 -0.00176 -0.00420 -0.00167 -0.00472
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 -0.00003 0.00001 0.00003
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 0.00000 0.00000 -0.00006 0.00000 0.00003
70 6D-2 0.00000 0.00016 0.00052 0.00020 0.00022
71 6 C 1S 0.00000 -0.00056 0.00004 -0.00204 -0.00068
72 2S -0.00056 0.01168 0.00314 0.03020 0.01002
73 3S 0.00004 0.00314 -0.01531 0.02045 0.00902
74 4PX -0.00204 0.03013 0.02376 0.04928 0.02445
75 4PY -0.00068 0.01009 0.00571 0.02644 0.00020
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.00128 0.01558 0.01291 0.00581 0.00831
78 5PY -0.00087 0.00817 0.00563 0.00730 -0.00160
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 -0.00015 0.00085 0.00021 0.00046 0.00017
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 -0.00017 0.00124 0.00029 0.00000 0.00547
84 6D-2 -0.00057 0.00392 0.00161 0.00556 0.00000
85 7 H 1S 0.00001 -0.00056 -0.00667 -0.00165 -0.00002
86 2S 0.00023 -0.00291 -0.00910 -0.00583 0.00008
87 3PX 0.00000 0.00004 -0.00015 0.00020 0.00001
88 3PY 0.00000 0.00000 0.00003 0.00001 -0.00002
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00027 0.00000 0.00000
91 2S -0.00001 0.00016 0.00127 0.00030 0.00022
92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
96 2S 0.00000 -0.00002 -0.00006 0.00000 -0.00002
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 0.00027 0.00000 0.00000
101 2S -0.00001 0.00016 0.00127 0.00030 0.00022
102 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00001 -0.00056 -0.00667 -0.00165 -0.00002
106 2S 0.00023 -0.00291 -0.00910 -0.00583 0.00008
107 3PX 0.00000 0.00004 -0.00015 0.00020 0.00001
108 3PY 0.00000 0.00000 0.00003 0.00001 -0.00002
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 12 H 1S -0.00431 0.05165 0.05971 0.00000 0.13458
111 2S -0.00121 0.01268 0.02156 0.00000 0.02790
112 3PX 0.00000 0.00000 0.00000 0.00236 0.00000
113 3PY -0.00114 0.00791 0.00368 0.00000 0.00886
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.29859
7 5PX 0.00000 0.05136
8 5PY 0.00000 0.00000 0.05154
9 5PZ 0.11736 0.00000 0.00000 0.16659
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00040
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 -0.00195 -0.00020 0.00000 -0.00015
16 2S 0.00000 0.02005 0.00371 0.00000 0.00085
17 3S 0.00000 0.01491 0.00364 0.00000 0.00021
18 4PX 0.00000 0.00437 0.01067 0.00000 0.00049
19 4PY 0.00000 0.00966 -0.00487 0.00000 0.00014
20 4PZ 0.02012 0.00000 0.00000 0.03171 0.00000
21 5PX 0.00000 -0.00393 0.00561 0.00000 -0.00002
22 5PY 0.00000 0.00480 -0.00391 0.00000 -0.00001
23 5PZ 0.03171 0.00000 0.00000 0.05899 0.00000
24 6D 0 0.00000 -0.00002 -0.00001 0.00000 0.00003
25 6D+1 0.00389 0.00000 0.00000 0.00259 0.00000
26 6D-1 0.00115 0.00000 0.00000 0.00092 0.00000
27 6D+2 0.00000 -0.00002 0.00138 0.00000 0.00000
28 6D-2 0.00000 0.00022 -0.00019 0.00000 0.00000
29 3 C 1S 0.00000 0.00003 0.00013 0.00000 0.00000
30 2S 0.00000 -0.00047 -0.00213 0.00000 0.00000
31 3S 0.00000 -0.00108 -0.00515 0.00000 -0.00003
32 4PX 0.00000 -0.00025 -0.00107 0.00000 0.00001
33 4PY 0.00000 -0.00221 -0.00353 0.00000 0.00003
34 4PZ -0.00002 0.00000 0.00000 -0.00120 0.00000
35 5PX 0.00000 0.00053 -0.00105 0.00000 0.00000
36 5PY 0.00000 -0.00266 -0.00557 0.00000 0.00002
37 5PZ -0.00120 0.00000 0.00000 -0.00703 0.00000
38 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
39 6D+1 -0.00003 0.00000 0.00000 -0.00023 0.00000
40 6D-1 0.00012 0.00000 0.00000 0.00080 0.00000
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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:
Total Alpha Beta Spin
1 1 C 1S 1.99868 0.99934 0.99934 0.00000
2 2S 0.66791 0.33396 0.33396 0.00000
3 3S 0.43192 0.21596 0.21596 0.00000
4 4PX 0.75699 0.37850 0.37850 0.00000
5 4PY 0.72294 0.36147 0.36147 0.00000
6 4PZ 0.52789 0.26395 0.26395 0.00000
7 5PX 0.19284 0.09642 0.09642 0.00000
8 5PY 0.19624 0.09812 0.09812 0.00000
9 5PZ 0.44556 0.22278 0.22278 0.00000
10 6D 0 0.00423 0.00211 0.00211 0.00000
11 6D+1 0.01527 0.00764 0.00764 0.00000
12 6D-1 0.00551 0.00275 0.00275 0.00000
13 6D+2 0.03222 0.01611 0.01611 0.00000
14 6D-2 0.02396 0.01198 0.01198 0.00000
15 2 C 1S 1.99868 0.99934 0.99934 0.00000
16 2S 0.66791 0.33396 0.33396 0.00000
17 3S 0.43192 0.21596 0.21596 0.00000
18 4PX 0.73145 0.36573 0.36573 0.00000
19 4PY 0.74848 0.37424 0.37424 0.00000
20 4PZ 0.52789 0.26395 0.26395 0.00000
21 5PX 0.19539 0.09769 0.09769 0.00000
22 5PY 0.19369 0.09685 0.09685 0.00000
23 5PZ 0.44556 0.22278 0.22278 0.00000
24 6D 0 0.00423 0.00211 0.00211 0.00000
25 6D+1 0.00795 0.00397 0.00397 0.00000
26 6D-1 0.01283 0.00642 0.00642 0.00000
27 6D+2 0.02603 0.01301 0.01301 0.00000
28 6D-2 0.03015 0.01508 0.01508 0.00000
29 3 C 1S 1.99868 0.99934 0.99934 0.00000
30 2S 0.66791 0.33396 0.33396 0.00000
31 3S 0.43192 0.21596 0.21596 0.00000
32 4PX 0.73145 0.36573 0.36573 0.00000
33 4PY 0.74848 0.37424 0.37424 0.00000
34 4PZ 0.52789 0.26395 0.26395 0.00000
35 5PX 0.19539 0.09769 0.09769 0.00000
36 5PY 0.19369 0.09685 0.09685 0.00000
37 5PZ 0.44556 0.22278 0.22278 0.00000
38 6D 0 0.00423 0.00211 0.00211 0.00000
39 6D+1 0.00795 0.00397 0.00397 0.00000
40 6D-1 0.01283 0.00642 0.00642 0.00000
41 6D+2 0.02603 0.01301 0.01301 0.00000
42 6D-2 0.03015 0.01508 0.01508 0.00000
43 4 C 1S 1.99868 0.99934 0.99934 0.00000
44 2S 0.66791 0.33396 0.33396 0.00000
45 3S 0.43192 0.21596 0.21596 0.00000
46 4PX 0.75699 0.37850 0.37850 0.00000
47 4PY 0.72294 0.36147 0.36147 0.00000
48 4PZ 0.52789 0.26395 0.26395 0.00000
49 5PX 0.19284 0.09642 0.09642 0.00000
50 5PY 0.19624 0.09812 0.09812 0.00000
51 5PZ 0.44556 0.22278 0.22278 0.00000
52 6D 0 0.00423 0.00211 0.00211 0.00000
53 6D+1 0.01527 0.00764 0.00764 0.00000
54 6D-1 0.00551 0.00275 0.00275 0.00000
55 6D+2 0.03222 0.01611 0.01611 0.00000
56 6D-2 0.02396 0.01198 0.01198 0.00000
57 5 C 1S 1.99868 0.99934 0.99934 0.00000
58 2S 0.66791 0.33396 0.33396 0.00000
59 3S 0.43192 0.21596 0.21596 0.00000
60 4PX 0.73145 0.36573 0.36573 0.00000
61 4PY 0.74848 0.37424 0.37424 0.00000
62 4PZ 0.52789 0.26395 0.26395 0.00000
63 5PX 0.19539 0.09769 0.09769 0.00000
64 5PY 0.19369 0.09685 0.09685 0.00000
65 5PZ 0.44556 0.22278 0.22278 0.00000
66 6D 0 0.00423 0.00211 0.00211 0.00000
67 6D+1 0.00795 0.00397 0.00397 0.00000
68 6D-1 0.01283 0.00642 0.00642 0.00000
69 6D+2 0.02603 0.01301 0.01301 0.00000
70 6D-2 0.03015 0.01508 0.01508 0.00000
71 6 C 1S 1.99868 0.99934 0.99934 0.00000
72 2S 0.66791 0.33396 0.33396 0.00000
73 3S 0.43192 0.21596 0.21596 0.00000
74 4PX 0.73145 0.36573 0.36573 0.00000
75 4PY 0.74848 0.37424 0.37424 0.00000
76 4PZ 0.52789 0.26395 0.26395 0.00000
77 5PX 0.19539 0.09769 0.09769 0.00000
78 5PY 0.19369 0.09685 0.09685 0.00000
79 5PZ 0.44556 0.22278 0.22278 0.00000
80 6D 0 0.00423 0.00211 0.00211 0.00000
81 6D+1 0.00795 0.00397 0.00397 0.00000
82 6D-1 0.01283 0.00642 0.00642 0.00000
83 6D+2 0.02603 0.01301 0.01301 0.00000
84 6D-2 0.03015 0.01508 0.01508 0.00000
85 7 H 1S 0.76347 0.38173 0.38173 0.00000
86 2S 0.18254 0.09127 0.09127 0.00000
87 3PX 0.01763 0.00882 0.00882 0.00000
88 3PY 0.00844 0.00422 0.00422 0.00000
89 3PZ 0.00576 0.00288 0.00288 0.00000
90 8 H 1S 0.76347 0.38173 0.38173 0.00000
91 2S 0.18254 0.09127 0.09127 0.00000
92 3PX 0.01763 0.00882 0.00882 0.00000
93 3PY 0.00844 0.00422 0.00422 0.00000
94 3PZ 0.00576 0.00288 0.00288 0.00000
95 9 H 1S 0.76347 0.38173 0.38173 0.00000
96 2S 0.18254 0.09127 0.09127 0.00000
97 3PX 0.00385 0.00192 0.00192 0.00000
98 3PY 0.02223 0.01111 0.01111 0.00000
99 3PZ 0.00576 0.00288 0.00288 0.00000
100 10 H 1S 0.76347 0.38173 0.38173 0.00000
101 2S 0.18254 0.09127 0.09127 0.00000
102 3PX 0.01763 0.00882 0.00882 0.00000
103 3PY 0.00844 0.00422 0.00422 0.00000
104 3PZ 0.00576 0.00288 0.00288 0.00000
105 11 H 1S 0.76347 0.38173 0.38173 0.00000
106 2S 0.18254 0.09127 0.09127 0.00000
107 3PX 0.01763 0.00882 0.00882 0.00000
108 3PY 0.00844 0.00422 0.00422 0.00000
109 3PZ 0.00576 0.00288 0.00288 0.00000
110 12 H 1S 0.76347 0.38173 0.38173 0.00000
111 2S 0.18254 0.09127 0.09127 0.00000
112 3PX 0.00385 0.00192 0.00192 0.00000
113 3PY 0.02223 0.01111 0.01111 0.00000
114 3PZ 0.00576 0.00288 0.00288 0.00000
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
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.022163 0.000000
2 C -0.022163 0.000000
3 C -0.022163 0.000000
4 C -0.022163 0.000000
5 C -0.022163 0.000000
6 C -0.022163 0.000000
7 H 0.022163 0.000000
8 H 0.022163 0.000000
9 H 0.022163 0.000000
10 H 0.022163 0.000000
11 H 0.022163 0.000000
12 H 0.022163 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
2 C 0.000000 0.000000
3 C 0.000000 0.000000
4 C 0.000000 0.000000
5 C 0.000000 0.000000
6 C 0.000000 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= 8.374124588400D-17
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
Orbital energies and kinetic energies (beta):
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 Thu Nov 5 14:30:21 2020, MaxMem= 64424509440 cpu: 3.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-8-0\SP\UMP5-FC\CC-pVDZ\C6H6\LOOS\05-Nov-2020\0\\#p MP
5/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,0,1.2059431313,0.
6962515928,0.\H,0,-2.1417167597,1.2365207473,0.\H,0,-2.1417167597,-1.2
365207473,0.\H,0,0.,-2.4730414999,0.\H,0,2.1417167597,-1.2365207473,0.
\H,0,2.1417167597,1.2365207473,0.\H,0,0.,2.4730414999,0.\\Version=ES64
L-G09RevD.01\State=1-A1G\HF=-230.722245\MP2=-231.5045771\MP3=-231.5386
321\MP4D=-231.5592276\MP4DQ=-231.5370619\MP4SDTQ=-231.5807849\MP5=-231
.576028\PUHF=-230.722245\PMP2-0=-231.5045771\PMP3-0=-231.5386321\S2=0.
\S2-1=0.\S2A=0.\RMSD=1.907e-09\PG=D06H [3C2'(H1C1.C1H1)]\\@
LAW OF COMPENSATION:
NO CALCULATION IS EVER A COMPLETE FAILURE; IT
CAN ALWAYS SERVE AS A BAD EXAMPLE.
-- ANON
Job cpu time: 1 days 17 hours 55 minutes 46.3 seconds.
File lengths (MBytes): RWF= 103734 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Nov 5 14:30:21 2020.
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