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Ec/output/MP5/tetrazine_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=tetrazine_MP5.inp
Output=tetrazine_MP5.out
Initial command:
MP5
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145463/Gau-20952.inp" -scrdir="/mnt/beegfs/tmpdir/1145463/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 20953.
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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******************************************
%nproc=8
Will use up to 8 processors via shared memory.
MP5
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%mem=120gb
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 20:38:03 2020, MaxMem= 16106127360 cpu: 0.3
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------
tetrazine
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 2.38208
C 0. 0. -2.38208
N 2.25673 0. 1.24973
N -2.25673 0. 1.24973
N 2.25673 0. -1.24973
N -2.25673 0. -1.24973
H 0. 0. 4.41851
H 0. 0. -4.41851
NAtoms= 8 NQM= 8 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
IAtWgt= 12 12 14 14 14 14 1 1
AtmWgt= 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250
NucSpn= 0 0 2 2 2 2 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000
MP5
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Leave Link 101 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.4
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 0.000000 1.260543
2 6 0 0.000000 0.000000 -1.260543
3 7 0 1.194211 0.000000 0.661330
4 7 0 -1.194211 0.000000 0.661330
5 7 0 1.194211 0.000000 -0.661330
6 7 0 -1.194211 0.000000 -0.661330
7 1 0 0.000000 0.000000 2.338174
8 1 0 0.000000 0.000000 -2.338174
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.521087 0.000000
3 N 1.336113 2.262684 0.000000
4 N 1.336113 2.262684 2.388423 0.000000
5 N 2.262684 1.336113 1.322660 2.730200 0.000000
6 N 2.262684 1.336113 2.730200 1.322660 2.388423
7 H 1.077631 3.598718 2.058628 2.058628 3.228493
8 H 3.598718 1.077631 3.228493 3.228493 2.058628
6 7 8
6 N 0.000000
7 H 3.228493 0.000000
8 H 2.058628 4.676349 0.000000
Stoichiometry C2H2N4
Framework group D2H[C2"(HC.CH),SG(N4)]
Deg. of freedom 4
Full point group D2H NOp 8
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 0.000000 1.260543
2 6 0 0.000000 0.000000 -1.260543
3 7 0 0.000000 1.194211 0.661330
4 7 0 0.000000 -1.194211 0.661330
5 7 0 0.000000 1.194211 -0.661330
6 7 0 0.000000 -1.194211 -0.661330
7 1 0 0.000000 0.000000 2.338174
8 1 0 0.000000 0.000000 -2.338174
---------------------------------------------------------------------
Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475
MP5
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Leave Link 202 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.1
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 142 were deleted.
There are 22 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 15 symmetry adapted cartesian basis functions of B3G symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 22 symmetry adapted cartesian basis functions of B1U symmetry.
There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 14 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 20 symmetry adapted basis functions of B1U symmetry.
There are 14 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
94 basis functions, 212 primitive gaussians, 100 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 212.8576748110 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= 8 NActive= 8 NUniq= 3 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 20:38:03 2020, MaxMem= 16106127360 cpu: 0.4
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= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8
MP5
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Leave Link 302 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 1.3
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
MP5
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Leave Link 303 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.2
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -294.758814856445
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
(AG) (B2G) (B1U) (B3G)
Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
Beta Orbitals:
Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
(AG) (B2G) (B1U) (B3G)
Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
The electronic state of the initial guess is 1-AG.
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 20:38:03 2020, MaxMem= 16106127360 cpu: 1.4
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.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11339634.
MP5
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IVT= 50706 IEndB= 50706 NGot= 16106127360 MDV= 16103452433
LenX= 16103452433 LenY= 16103441992
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= 4465 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= -294.526372633995
MP5 and CCSD(T)
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DIIS: error= 4.48D-02 at cycle 1 NSaved= 1.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 1 IEnMin= 1 EnMin= -294.526372633995 IErMin= 1 ErrMin= 4.48D-02
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-01 BMatP= 6.37D-01
IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.444 Goal= None Shift= 0.000
Gap= 0.444 Goal= None Shift= 0.000
GapD= 0.444 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02
Cycle 2 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.612876483141 Delta-E= -0.086503849146 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 5.41D-03 at cycle 2 NSaved= 2.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 2 IEnMin= 2 EnMin= -294.612876483141 IErMin= 2 ErrMin= 5.41D-03
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 6.37D-01
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
Coeff-Com: -0.218D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.206D-01 0.102D+01
Gap= 0.447 Goal= None Shift= 0.000
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02
Cycle 3 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615467440877 Delta-E= -0.002590957737 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.47D-03 at cycle 3 NSaved= 3.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 3 IEnMin= 3 EnMin= -294.615467440877 IErMin= 3 ErrMin= 1.47D-03
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-04 BMatP= 1.23D-02
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
Coeff-Com: -0.148D-01 0.114D+00 0.901D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.145D-01 0.112D+00 0.902D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03
Cycle 4 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615707191043 Delta-E= -0.000239750166 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 6.77D-04 at cycle 4 NSaved= 4.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 4 IEnMin= 4 EnMin= -294.615707191043 IErMin= 4 ErrMin= 6.77D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 8.97D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.227D-02-0.275D-01 0.174D+00 0.855D+00
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03
Cycle 5 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615739433274 Delta-E= -0.000032242230 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.50D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -294.615739433274 IErMin= 5 ErrMin= 1.50D-04
ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 1.14D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
Coeff-Com: 0.997D-03-0.132D-01-0.765D-01 0.857D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.995D-03-0.131D-01-0.764D-01 0.856D-01 0.100D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04
Cycle 6 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615742799296 Delta-E= -0.000003366023 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 3.73D-05 at cycle 6 NSaved= 6.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 6 IEnMin= 6 EnMin= -294.615742799296 IErMin= 6 ErrMin= 3.73D-05
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 9.41D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
Coeff: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04
Cycle 7 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615743025928 Delta-E= -0.000000226632 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.55D-05 at cycle 7 NSaved= 7.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 7 IEnMin= 7 EnMin= -294.615743025928 IErMin= 7 ErrMin= 1.55D-05
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 4.16D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
Coeff-Com: 0.138D+01
Coeff: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
Coeff: 0.138D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04
Cycle 8 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615743072650 Delta-E= -0.000000046721 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 3.24D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -294.615743072650 IErMin= 8 ErrMin= 3.24D-06
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
Coeff-Com: -0.375D+00 0.131D+01
Coeff: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
Coeff: -0.375D+00 0.131D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05
Cycle 9 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615743073675 Delta-E= -0.000000001026 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 4.41D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -294.615743073675 IErMin= 9 ErrMin= 4.41D-07
ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
Coeff-Com: 0.113D-01-0.207D+00 0.119D+01
Coeff: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
Coeff: 0.113D-01-0.207D+00 0.119D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.03D-09 OVMax= 1.44D-06
Cycle 10 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615743073702 Delta-E= -0.000000000026 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 4.65D-08 at cycle 10 NSaved= 10.
MP5
2020-11-06 00:00:20 +01:00
NSaved=10 IEnMin=10 EnMin= -294.615743073702 IErMin=10 ErrMin= 4.65D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 3.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
Coeff-Com: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
Coeff: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.64D-11 OVMax= 3.20D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Cycle 11 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -294.615743073694 Delta-E= 0.000000000007 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 5.15D-09 at cycle 11 NSaved= 11.
MP5
2020-11-06 00:00:20 +01:00
NSaved=11 IEnMin=10 EnMin= -294.615743073702 IErMin=11 ErrMin= 5.15D-09
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 8.60D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
Coeff-Com: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
Coeff: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 7.28D-12 OVMax= 4.31D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
SCF Done: E(UHF) = -294.615743074 A.U. after 11 cycles
NFock= 11 Conv=0.23D-08 -V/T= 2.0015
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+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 20:38:04 2020, MaxMem= 16106127360 cpu: 5.2
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= 9.05D+03 ExpMxC= 3.09D+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 1.17D-04
Largest core mixing into a valence orbital is 5.64D-05
Largest valence mixing into a core orbital is 1.17D-04
Largest core mixing into a valence orbital is 5.64D-05
Range of M.O.s used for correlation: 7 94
NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73
MP5
2020-11-06 00:00:20 +01:00
Leave Link 801 at Thu Nov 5 20:38:04 2020, MaxMem= 16106127360 cpu: 0.6
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= 16106127360 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= 88 LenV= 16105728554
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 7927671 LTotXX= 7927671 LenRXX= 23262727
LTotAB= 15335056 MaxLAS= 6375248 LenRXY= 0
NonZer= 31190398 LenScr= 47185920 LnRSAI= 12607232
LnScr1= 19464192 LExtra= 0 Total= 102520071
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 88.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
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.
Complete sort for second half transformation.
Second half transformation complete.
MP5
2020-11-06 00:00:20 +01:00
ModeAB= 4 MOrb= 88 LenV= 16105728554
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 7927671 LTotXX= 7927671 LenRXX= 7927671
LTotAB= 0 MaxLAS= 6375248 LenRXY= 0
NonZer= 15855342 LenScr= 24248320 LnRSAI= 12607232
LnScr1= 19464192 LExtra= 0 Total= 64247415
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 88.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
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.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4569866935D-01 E2= -0.1247815778D+00
alpha-beta T2 = 0.2273080022D+00 E2= -0.6463598336D+00
beta-beta T2 = 0.4569866935D-01 E2= -0.1247815778D+00
ANorm= 0.1148348963D+01
E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29461574307D+03 E(PMP2)= -0.29551166606D+03
MP5
2020-11-06 00:00:20 +01:00
Leave Link 804 at Thu Nov 5 20:38:09 2020, MaxMem= 16106127360 cpu: 31.9
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= 16106127360.
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)= -0.29551520003D+03
MP4(D)= -0.26355576D-01
MP4(S)= -0.97631282D-02
MP4(R+Q)= 0.27330193D-01
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 355.99 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MP4(T)= -0.50324862D-01
E3= -0.35339684D-02 EUMP3= -0.29551520003D+03
E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03
E4(SDQ)= -0.87885111D-02 UMP4(SDQ)= -0.29552398854D+03
E4(SDTQ)= -0.59113373D-01 UMP4(SDTQ)= -0.29557431340D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.29529781884D+03 E(CISD,4)= -0.29526578329D+03
Largest amplitude= 8.25D-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 -294.615743 -295.511666 -295.515200 -295.574313
s+1,s+2 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+3 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+4 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+5 0.00000 0.00000 -294.615743
s+1 to s+6 0.00000 0.00000 -294.615743
MP5
2020-11-06 00:00:20 +01:00
Leave Link 916 at Thu Nov 5 20:39:08 2020, MaxMem= 16106127360 cpu: 467.3
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 660906960 words of disk space.
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 2116.80 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Disk space used for TT scratch files : 1312932375 words
E5TTaaa = 0.32030945D-04
MP5
2020-11-06 00:00:20 +01:00
E5TTaab = -0.14452382D-02
E5TTabb = -0.14452382D-02
E5TTbbb = 0.32030945D-04
E5TT = -0.28264146D-02
E5TQ2 = 0.13378446D-01
EQQ2 = -0.87466060D-02
EMP5QQ(I) = 0.17918963576D-02
Time for triples= 3982.55 seconds.
EMP5DT = 0.85215156989D-02
EMP5(ST+TQ(I)) = 0.44399101101D-02
EMP5DQ = 0.20588605584D-02
EMP5DD = -0.44263044811D-02
EMP5SS = -0.20413091982D-02
EMP5SD = 0.21509517229D-02
DEMP5 = 0.14300945755D-01 MP5 = -0.29556001246D+03
Pade Approximates from MP energies
[1,0] = -0.29551521403D+03
[1,1] = -0.29551144136D+03
[2,1] = -0.29556554030D+03
Leave Link 915 at Thu Nov 5 22:16:07 2020, MaxMem= 16106127360 cpu: 43633.5
(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 (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U)
(AG) (B1G) (B2G) (B3G)
Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U)
(B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U)
(B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G)
(B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U)
(B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U)
(AG) (B1U) (B1U) (B3G) (B3G) (B1U)
Beta Orbitals:
Occupied (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U)
(AG) (B1G) (B2G) (B3G)
Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U)
(B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U)
(B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G)
(B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U)
(B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U)
(AG) (B1U) (B1U) (B3G) (B3G) (B1U)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
Alpha occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
Alpha occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
Alpha occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
Alpha occ. eigenvalues -- -0.41619
Alpha virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366
Alpha virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321
Alpha virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270
Alpha virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353
Alpha virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637
Alpha virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872
Alpha virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012
Alpha virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225
Alpha virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688
Alpha virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312
Alpha virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552
Alpha virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774
Alpha virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341
Alpha virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188
Alpha virt. eigenvalues -- 3.22141 3.43104 3.76514
Beta occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
Beta occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
Beta occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
Beta occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
Beta occ. eigenvalues -- -0.41619
Beta virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366
Beta virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321
Beta virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270
Beta virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353
Beta virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637
Beta virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872
Beta virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012
Beta virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225
Beta virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688
Beta virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312
Beta virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552
Beta virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774
Beta virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341
Beta virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188
Beta virt. eigenvalues -- 3.22141 3.43104 3.76514
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(B2U)--O (AG)--O (B3G)--O (B1U)--O (B1U)--O
Eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
1 1 C 1S 0.00000 0.00006 0.00000 0.00012 0.70513
2 2S 0.00000 -0.00010 0.00000 0.00029 0.01264
3 3S 0.00000 0.00346 0.00000 0.00323 -0.00068
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00009 0.00000 0.00005 0.00000 0.00000
6 4PZ 0.00000 0.00013 0.00000 -0.00012 -0.00047
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00156 0.00000 0.00149 0.00000 0.00000
9 5PZ 0.00000 -0.00244 0.00000 -0.00206 -0.00153
10 6D 0 0.00000 0.00042 0.00000 0.00010 0.00011
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00044 0.00000 0.00046 0.00000 0.00000
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29 3 N 1S 0.49864 0.49867 0.49867 0.49870 -0.00014
30 2S 0.00832 0.00844 0.00820 0.00844 0.00052
31 3S -0.00310 -0.00390 -0.00363 -0.00576 -0.00287
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37 5PZ -0.00008 0.00054 -0.00013 0.00133 0.00039
38 6D 0 -0.00022 -0.00007 0.00032 0.00037 -0.00022
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40 6D-1 0.00001 -0.00008 -0.00004 -0.00010 0.00006
41 6D+2 -0.00013 -0.00005 -0.00019 -0.00014 0.00026
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.49864 0.49867 -0.49867 0.49870 -0.00014
44 2S -0.00832 0.00844 -0.00820 0.00844 0.00052
45 3S 0.00310 -0.00390 0.00363 -0.00576 -0.00287
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50 5PY 0.00092 -0.00153 0.00131 -0.00173 -0.00162
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52 6D 0 0.00022 -0.00007 -0.00032 0.00037 -0.00022
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54 6D-1 0.00001 0.00008 -0.00004 0.00010 -0.00006
55 6D+2 0.00013 -0.00005 0.00019 -0.00014 0.00026
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.49864 0.49867 -0.49867 -0.49870 0.00014
58 2S 0.00832 0.00844 -0.00820 -0.00844 -0.00052
59 3S -0.00310 -0.00390 0.00363 0.00576 0.00287
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00111 -0.00098 0.00107 0.00099 0.00007
62 4PZ 0.00060 0.00069 -0.00060 -0.00063 0.00007
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00092 0.00153 -0.00131 -0.00173 -0.00162
65 5PZ 0.00008 -0.00054 -0.00013 0.00133 0.00039
66 6D 0 -0.00022 -0.00007 -0.00032 -0.00037 0.00022
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00001 0.00008 -0.00004 -0.00010 0.00006
69 6D+2 -0.00013 -0.00005 0.00019 0.00014 -0.00026
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.49864 0.49867 0.49867 -0.49870 0.00014
72 2S -0.00832 0.00844 0.00820 -0.00844 -0.00052
73 3S 0.00310 -0.00390 -0.00363 0.00576 0.00287
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.00111 0.00098 0.00107 -0.00099 -0.00007
76 4PZ -0.00060 0.00069 0.00060 -0.00063 0.00007
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00092 -0.00153 -0.00131 0.00173 0.00162
79 5PZ -0.00008 -0.00054 0.00013 0.00133 0.00039
80 6D 0 0.00022 -0.00007 0.00032 -0.00037 0.00022
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.00001 -0.00008 -0.00004 0.00010 -0.00006
83 6D+2 0.00013 -0.00005 -0.00019 0.00014 -0.00026
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.00015 0.00000 0.00000 -0.00018
86 2S 0.00000 0.00069 0.00000 0.00046 0.00114
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00026 0.00000 -0.00021 0.00000 0.00000
89 3PZ 0.00000 0.00017 0.00000 0.00006 0.00028
90 8 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00018
91 2S 0.00000 0.00069 0.00000 -0.00046 -0.00114
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00026 0.00000 0.00021 0.00000 0.00000
94 3PZ 0.00000 -0.00017 0.00000 0.00006 0.00028
6 7 8 9 10
(AG)--O (AG)--O (B2U)--O (B1U)--O (B3G)--O
Eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
1 1 C 1S 0.70511 -0.07082 0.00000 -0.11755 0.00000
2 2S 0.01234 0.14216 0.00000 0.23941 0.00000
3 3S -0.00213 0.01780 0.00000 0.11035 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.11250 0.00000 0.23860
6 4PZ -0.00032 -0.07020 0.00000 -0.05542 0.00000
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8 5PY 0.00000 0.00000 -0.00050 0.00000 0.01760
9 5PZ -0.00117 0.01277 0.00000 -0.02485 0.00000
10 6D 0 0.00022 -0.00183 0.00000 -0.00743 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.02543 0.00000 -0.02747
13 6D+2 -0.00066 -0.01127 0.00000 -0.01897 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.70511 -0.07082 0.00000 0.11755 0.00000
16 2S 0.01234 0.14216 0.00000 -0.23941 0.00000
17 3S -0.00213 0.01780 0.00000 -0.11035 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.11250 0.00000 -0.23860
20 4PZ 0.00032 0.07020 0.00000 -0.05542 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00050 0.00000 -0.01760
23 5PZ 0.00117 -0.01277 0.00000 -0.02485 0.00000
24 6D 0 0.00022 -0.00183 0.00000 0.00743 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.02543 0.00000 -0.02747
27 6D+2 -0.00066 -0.01127 0.00000 0.01897 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.00018 -0.09465 -0.10703 -0.07248 -0.09196
30 2S 0.00029 0.19515 0.22455 0.15394 0.20240
31 3S -0.00092 0.16362 0.18595 0.15363 0.21089
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00005 -0.06048 -0.03136 -0.08185 -0.06488
34 4PZ -0.00010 -0.06249 -0.08684 0.07240 0.09942
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00071 -0.03252 -0.01829 -0.03697 -0.02750
37 5PZ -0.00010 -0.01681 -0.02027 0.01796 0.04576
38 6D 0 -0.00003 0.00927 0.01642 -0.01018 -0.00718
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00014 0.00138 0.00189 -0.00933 -0.01095
41 6D+2 0.00022 -0.00782 -0.00283 -0.01065 -0.00654
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.00018 -0.09465 0.10703 -0.07248 0.09196
44 2S 0.00029 0.19515 -0.22455 0.15394 -0.20240
45 3S -0.00092 0.16362 -0.18595 0.15363 -0.21089
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00005 0.06048 -0.03136 0.08185 -0.06488
48 4PZ -0.00010 -0.06249 0.08684 0.07240 -0.09942
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00071 0.03252 -0.01829 0.03697 -0.02750
51 5PZ -0.00010 -0.01681 0.02027 0.01796 -0.04576
52 6D 0 -0.00003 0.00927 -0.01642 -0.01018 0.00718
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00014 -0.00138 0.00189 0.00933 -0.01095
55 6D+2 0.00022 -0.00782 0.00283 -0.01065 0.00654
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.00018 -0.09465 -0.10703 0.07248 0.09196
58 2S 0.00029 0.19515 0.22455 -0.15394 -0.20240
59 3S -0.00092 0.16362 0.18595 -0.15363 -0.21089
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00005 -0.06048 -0.03136 0.08185 0.06488
62 4PZ 0.00010 0.06249 0.08684 0.07240 0.09942
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00071 -0.03252 -0.01829 0.03697 0.02750
65 5PZ 0.00010 0.01681 0.02027 0.01796 0.04576
66 6D 0 -0.00003 0.00927 0.01642 0.01018 0.00718
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00014 -0.00138 -0.00189 -0.00933 -0.01095
69 6D+2 0.00022 -0.00782 -0.00283 0.01065 0.00654
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00018 -0.09465 0.10703 0.07248 -0.09196
72 2S 0.00029 0.19515 -0.22455 -0.15394 0.20240
73 3S -0.00092 0.16362 -0.18595 -0.15363 0.21089
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00005 0.06048 -0.03136 -0.08185 0.06488
76 4PZ 0.00010 0.06249 -0.08684 0.07240 -0.09942
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.00071 0.03252 -0.01829 -0.03697 0.02750
79 5PZ 0.00010 0.01681 -0.02027 0.01796 -0.04576
80 6D 0 -0.00003 0.00927 -0.01642 0.01018 -0.00718
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00014 0.00138 -0.00189 0.00933 -0.01095
83 6D+2 0.00022 -0.00782 0.00283 0.01065 -0.00654
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00018 0.02416 0.00000 0.07806 0.00000
86 2S 0.00130 -0.00593 0.00000 0.00999 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00517 0.00000 0.00520
89 3PZ 0.00026 -0.00609 0.00000 -0.01275 0.00000
90 8 H 1S -0.00018 0.02416 0.00000 -0.07806 0.00000
91 2S 0.00130 -0.00593 0.00000 -0.00999 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00517 0.00000 -0.00520
94 3PZ -0.00026 0.00609 0.00000 -0.01275 0.00000
11 12 13 14 15
(AG)--O (B2U)--O (AG)--O (B1U)--O (B3U)--O
Eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
1 1 C 1S -0.10699 0.00000 -0.00980 -0.04415 0.00000
2 2S 0.23633 0.00000 0.01289 0.09252 0.00000
3 3S 0.16994 0.00000 0.04349 0.08794 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
5 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
6 4PZ 0.02836 0.00000 0.24925 0.29810 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.11380
8 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
9 5PZ -0.01410 0.00000 0.07397 0.10604 0.00000
10 6D 0 -0.00514 0.00000 -0.00871 0.01659 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02255
12 6D-1 0.00000 -0.01678 0.00000 0.00000 0.00000
13 6D+2 -0.01279 0.00000 0.00442 0.01466 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.10699 0.00000 -0.00980 0.04415 0.00000
16 2S 0.23633 0.00000 0.01289 -0.09252 0.00000
17 3S 0.16994 0.00000 0.04349 -0.08794 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
19 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
20 4PZ -0.02836 0.00000 -0.24925 0.29810 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.11380
22 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
23 5PZ 0.01410 0.00000 -0.07397 0.10604 0.00000
24 6D 0 -0.00514 0.00000 -0.00871 -0.01659 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.02255
26 6D-1 0.00000 0.01678 0.00000 0.00000 0.00000
27 6D+2 -0.01279 0.00000 0.00442 -0.01466 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.03371 -0.00192 -0.02750 0.04337 0.00000
30 2S -0.07649 -0.00131 0.06501 -0.10042 0.00000
31 3S -0.09166 0.01482 0.09630 -0.13204 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
33 4PY -0.11596 -0.15259 0.18828 0.03581 0.00000
34 4PZ 0.17786 0.23527 0.03781 -0.02071 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
36 5PY -0.03420 -0.06202 0.09969 0.00554 0.00000
37 5PZ 0.06286 0.09870 0.02947 -0.00202 0.00000
38 6D 0 -0.01922 -0.01805 0.00869 0.01154 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
40 6D-1 -0.00575 -0.00706 -0.01463 -0.00274 0.00000
41 6D+2 -0.00860 -0.00916 0.01197 0.00422 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
43 4 N 1S 0.03371 0.00192 -0.02750 0.04337 0.00000
44 2S -0.07649 0.00131 0.06501 -0.10042 0.00000
45 3S -0.09166 -0.01482 0.09630 -0.13204 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
47 4PY 0.11596 -0.15259 -0.18828 -0.03581 0.00000
48 4PZ 0.17786 -0.23527 0.03781 -0.02071 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
50 5PY 0.03420 -0.06202 -0.09969 -0.00554 0.00000
51 5PZ 0.06286 -0.09870 0.02947 -0.00202 0.00000
52 6D 0 -0.01922 0.01805 0.00869 0.01154 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
54 6D-1 0.00575 -0.00706 0.01463 0.00274 0.00000
55 6D+2 -0.00860 0.00916 0.01197 0.00422 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
57 5 N 1S 0.03371 -0.00192 -0.02750 -0.04337 0.00000
58 2S -0.07649 -0.00131 0.06501 0.10042 0.00000
59 3S -0.09166 0.01482 0.09630 0.13204 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
61 4PY -0.11596 -0.15259 0.18828 -0.03581 0.00000
62 4PZ -0.17786 -0.23527 -0.03781 -0.02071 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
64 5PY -0.03420 -0.06202 0.09969 -0.00554 0.00000
65 5PZ -0.06286 -0.09870 -0.02947 -0.00202 0.00000
66 6D 0 -0.01922 -0.01805 0.00869 -0.01154 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
68 6D-1 0.00575 0.00706 0.01463 -0.00274 0.00000
69 6D+2 -0.00860 -0.00916 0.01197 -0.00422 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
71 6 N 1S 0.03371 0.00192 -0.02750 -0.04337 0.00000
72 2S -0.07649 0.00131 0.06501 0.10042 0.00000
73 3S -0.09166 -0.01482 0.09630 0.13204 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
75 4PY 0.11596 -0.15259 -0.18828 0.03581 0.00000
76 4PZ -0.17786 0.23527 -0.03781 -0.02071 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
78 5PY 0.03420 -0.06202 -0.09969 0.00554 0.00000
79 5PZ -0.06286 0.09870 -0.02947 -0.00202 0.00000
80 6D 0 -0.01922 0.01805 0.00869 -0.01154 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
82 6D-1 -0.00575 0.00706 -0.01463 0.00274 0.00000
83 6D+2 -0.00860 0.00916 0.01197 -0.00422 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
85 7 H 1S 0.13583 0.00000 0.18909 0.29390 0.00000
86 2S 0.01526 0.00000 0.04136 0.06830 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
88 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
89 3PZ -0.01601 0.00000 -0.01862 -0.02374 0.00000
90 8 H 1S 0.13583 0.00000 0.18909 -0.29390 0.00000
91 2S 0.01526 0.00000 0.04136 -0.06830 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
93 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
94 3PZ 0.01601 0.00000 0.01862 -0.02374 0.00000
16 17 18 19 20
(B2U)--O (B1U)--O (AG)--O (B1G)--O (B2G)--O
Eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
1 1 C 1S 0.00000 0.05701 0.01569 0.00000 0.00000
2 2S 0.00000 -0.15100 -0.03576 0.00000 0.00000
3 3S 0.00000 -0.09827 -0.00384 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.32787
5 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.14070 -0.17035 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.24249
8 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.02802 -0.10964 0.00000 0.00000
10 6D 0 0.00000 -0.01359 -0.03900 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
12 6D-1 0.02627 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 -0.00715 -0.02610 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
15 2 C 1S 0.00000 -0.05701 0.01569 0.00000 0.00000
16 2S 0.00000 0.15100 -0.03576 0.00000 0.00000
17 3S 0.00000 0.09827 -0.00384 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.32787
19 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.14070 0.17035 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.24249
22 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.02802 0.10964 0.00000 0.00000
24 6D 0 0.00000 0.01359 -0.03900 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
26 6D-1 -0.02627 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00715 -0.02610 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
29 3 N 1S -0.02218 -0.05896 -0.03061 0.00000 0.00000
30 2S 0.05516 0.13913 0.06692 0.00000 0.00000
31 3S 0.08391 0.20135 0.11365 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.28642 0.18363
33 4PY 0.25022 0.23955 0.07570 0.00000 0.00000
34 4PZ 0.18714 0.08003 0.25874 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.21970 0.13664
36 5PY 0.17478 0.17361 0.08539 0.00000 0.00000
37 5PZ 0.10238 0.08227 0.15042 0.00000 0.00000
38 6D 0 -0.00565 0.00445 -0.01720 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
40 6D-1 -0.02009 0.00570 -0.01023 0.00000 0.00000
41 6D+2 0.01049 0.01356 0.00145 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
43 4 N 1S 0.02218 -0.05896 -0.03061 0.00000 0.00000
44 2S -0.05516 0.13913 0.06692 0.00000 0.00000
45 3S -0.08391 0.20135 0.11365 0.00000 0.00000
46 4PX 0.00000 0.00000 0.00000 -0.28642 0.18363
47 4PY 0.25022 -0.23955 -0.07570 0.00000 0.00000
48 4PZ -0.18714 0.08003 0.25874 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 -0.21970 0.13664
50 5PY 0.17478 -0.17361 -0.08539 0.00000 0.00000
51 5PZ -0.10238 0.08227 0.15042 0.00000 0.00000
52 6D 0 0.00565 0.00445 -0.01720 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
54 6D-1 -0.02009 -0.00570 0.01023 0.00000 0.00000
55 6D+2 -0.01049 0.01356 0.00145 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
57 5 N 1S -0.02218 0.05896 -0.03061 0.00000 0.00000
58 2S 0.05516 -0.13913 0.06692 0.00000 0.00000
59 3S 0.08391 -0.20135 0.11365 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 0.28642 -0.18363
61 4PY 0.25022 -0.23955 0.07570 0.00000 0.00000
62 4PZ -0.18714 0.08003 -0.25874 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 0.21970 -0.13664
64 5PY 0.17478 -0.17361 0.08539 0.00000 0.00000
65 5PZ -0.10238 0.08227 -0.15042 0.00000 0.00000
66 6D 0 -0.00565 -0.00445 -0.01720 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
68 6D-1 0.02009 0.00570 0.01023 0.00000 0.00000
69 6D+2 0.01049 -0.01356 0.00145 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
71 6 N 1S 0.02218 0.05896 -0.03061 0.00000 0.00000
72 2S -0.05516 -0.13913 0.06692 0.00000 0.00000
73 3S -0.08391 -0.20135 0.11365 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00000 -0.28642 -0.18363
75 4PY 0.25022 0.23955 -0.07570 0.00000 0.00000
76 4PZ 0.18714 0.08003 -0.25874 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 -0.21970 -0.13664
78 5PY 0.17478 0.17361 -0.08539 0.00000 0.00000
79 5PZ 0.10238 0.08227 -0.15042 0.00000 0.00000
80 6D 0 0.00565 -0.00445 -0.01720 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
82 6D-1 0.02009 -0.00570 -0.01023 0.00000 0.00000
83 6D+2 -0.01049 -0.01356 0.00145 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
85 7 H 1S 0.00000 0.01184 -0.21082 0.00000 0.00000
86 2S 0.00000 0.02665 -0.06717 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.01089
88 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 -0.00068 0.01103 0.00000 0.00000
90 8 H 1S 0.00000 -0.01184 -0.21082 0.00000 0.00000
91 2S 0.00000 -0.02665 -0.06717 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.01089
93 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 -0.00068 -0.01103 0.00000 0.00000
21 22 23 24 25
(B3G)--O (AU)--V (B3U)--V (B1U)--V (AG)--V
Eigenvalues -- -0.41619 0.03523 0.08577 0.20498 0.20513
1 1 C 1S 0.00000 0.00000 0.00000 0.04621 0.05947
2 2S 0.00000 0.00000 0.00000 -0.06812 -0.08370
3 3S 0.00000 0.00000 0.00000 -0.81920 -1.02175
4 4PX 0.00000 0.00000 0.34789 0.00000 0.00000
5 4PY -0.22827 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.17785 -0.16511
7 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
8 5PY 0.01771 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -1.13005 -0.79644
10 6D 0 0.00000 0.00000 0.00000 -0.00248 -0.01311
11 6D+1 0.00000 0.00000 0.00919 0.00000 0.00000
12 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.00789 0.00075
14 6D-2 0.00000 0.05303 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.04621 0.05947
16 2S 0.00000 0.00000 0.00000 0.06812 -0.08370
17 3S 0.00000 0.00000 0.00000 0.81920 -1.02175
18 4PX 0.00000 0.00000 0.34789 0.00000 0.00000
19 4PY 0.22827 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 -0.17785 0.16511
21 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
22 5PY -0.01771 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 -1.13005 0.79644
24 6D 0 0.00000 0.00000 0.00000 0.00248 -0.01311
25 6D+1 0.00000 0.00000 -0.00919 0.00000 0.00000
26 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00789 0.00075
28 6D-2 0.00000 -0.05303 0.00000 0.00000 0.00000
29 3 N 1S -0.04057 0.00000 0.00000 -0.00301 0.00520
30 2S 0.09883 0.00000 0.00000 0.04260 -0.00246
31 3S 0.16038 0.00000 0.00000 -0.27530 -0.08966
32 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
33 4PY 0.29445 0.00000 0.00000 -0.02951 -0.01051
34 4PZ 0.04214 0.00000 0.00000 -0.04051 0.02833
35 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
36 5PY 0.24632 0.00000 0.00000 0.06978 0.07226
37 5PZ 0.02276 0.00000 0.00000 0.09778 0.10637
38 6D 0 0.00396 0.00000 0.00000 -0.01159 -0.00546
39 6D+1 0.00000 0.01087 0.02747 0.00000 0.00000
40 6D-1 0.01086 0.00000 0.00000 0.00474 0.00937
41 6D+2 0.01353 0.00000 0.00000 0.00101 0.00248
42 6D-2 0.00000 -0.01326 -0.01194 0.00000 0.00000
43 4 N 1S 0.04057 0.00000 0.00000 -0.00301 0.00520
44 2S -0.09883 0.00000 0.00000 0.04260 -0.00246
45 3S -0.16038 0.00000 0.00000 -0.27530 -0.08966
46 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
47 4PY 0.29445 0.00000 0.00000 0.02951 0.01051
48 4PZ -0.04214 0.00000 0.00000 -0.04051 0.02833
49 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
50 5PY 0.24632 0.00000 0.00000 -0.06978 -0.07226
51 5PZ -0.02276 0.00000 0.00000 0.09778 0.10637
52 6D 0 -0.00396 0.00000 0.00000 -0.01159 -0.00546
53 6D+1 0.00000 -0.01087 0.02747 0.00000 0.00000
54 6D-1 0.01086 0.00000 0.00000 -0.00474 -0.00937
55 6D+2 -0.01353 0.00000 0.00000 0.00101 0.00248
56 6D-2 0.00000 -0.01326 0.01194 0.00000 0.00000
57 5 N 1S 0.04057 0.00000 0.00000 0.00301 0.00520
58 2S -0.09883 0.00000 0.00000 -0.04260 -0.00246
59 3S -0.16038 0.00000 0.00000 0.27530 -0.08966
60 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
61 4PY -0.29445 0.00000 0.00000 0.02951 -0.01051
62 4PZ 0.04214 0.00000 0.00000 -0.04051 -0.02833
63 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
64 5PY -0.24632 0.00000 0.00000 -0.06978 0.07226
65 5PZ 0.02276 0.00000 0.00000 0.09778 -0.10637
66 6D 0 -0.00396 0.00000 0.00000 0.01159 -0.00546
67 6D+1 0.00000 0.01087 -0.02747 0.00000 0.00000
68 6D-1 0.01086 0.00000 0.00000 0.00474 -0.00937
69 6D+2 -0.01353 0.00000 0.00000 -0.00101 0.00248
70 6D-2 0.00000 0.01326 -0.01194 0.00000 0.00000
71 6 N 1S -0.04057 0.00000 0.00000 0.00301 0.00520
72 2S 0.09883 0.00000 0.00000 -0.04260 -0.00246
73 3S 0.16038 0.00000 0.00000 0.27530 -0.08966
74 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
75 4PY -0.29445 0.00000 0.00000 -0.02951 0.01051
76 4PZ -0.04214 0.00000 0.00000 -0.04051 -0.02833
77 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
78 5PY -0.24632 0.00000 0.00000 0.06978 -0.07226
79 5PZ -0.02276 0.00000 0.00000 0.09778 -0.10637
80 6D 0 0.00396 0.00000 0.00000 0.01159 -0.00546
81 6D+1 0.00000 -0.01087 -0.02747 0.00000 0.00000
82 6D-1 0.01086 0.00000 0.00000 -0.00474 0.00937
83 6D+2 0.01353 0.00000 0.00000 -0.00101 0.00248
84 6D-2 0.00000 0.01326 0.01194 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.03799 0.01039
86 2S 0.00000 0.00000 0.00000 1.79984 1.62967
87 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
88 3PY -0.00917 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 -0.01612 -0.01832
90 8 H 1S 0.00000 0.00000 0.00000 -0.03799 0.01039
91 2S 0.00000 0.00000 0.00000 -1.79984 1.62967
92 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
93 3PY 0.00917 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.01612 0.01832
26 27 28 29 30
(B2G)--V (B3G)--V (AG)--V (B2U)--V (B1U)--V
Eigenvalues -- 0.29366 0.32588 0.35353 0.43327 0.48268
1 1 C 1S 0.00000 0.00000 -0.07160 0.00000 0.00830
2 2S 0.00000 0.00000 -0.02450 0.00000 -0.01374
3 3S 0.00000 0.00000 1.94305 0.00000 -0.67089
4 4PX 0.24853 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.12504 0.00000 0.05231 0.00000
6 4PZ 0.00000 0.00000 -0.07954 0.00000 0.06709
7 5PX 0.60160 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.46633 0.00000 2.09888 0.00000
9 5PZ 0.00000 0.00000 -0.93988 0.00000 -0.28409
10 6D 0 0.00000 0.00000 -0.00598 0.00000 -0.07309
11 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.01583 0.00000 -0.02986 0.00000
13 6D+2 0.00000 0.00000 0.01323 0.00000 -0.04733
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.07160 0.00000 -0.00830
16 2S 0.00000 0.00000 -0.02450 0.00000 0.01374
17 3S 0.00000 0.00000 1.94305 0.00000 0.67089
18 4PX -0.24853 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.12504 0.00000 0.05231 0.00000
20 4PZ 0.00000 0.00000 0.07954 0.00000 0.06709
21 5PX -0.60160 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.46633 0.00000 2.09888 0.00000
23 5PZ 0.00000 0.00000 0.93988 0.00000 -0.28409
24 6D 0 0.00000 0.00000 -0.00598 0.00000 0.07309
25 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.01583 0.00000 0.02986 0.00000
27 6D+2 0.00000 0.00000 0.01323 0.00000 0.04733
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 0.07720 0.06149 0.05086 0.05269
30 2S 0.00000 -0.09738 -0.09609 -0.02505 -0.08165
31 3S 0.00000 -1.28112 -1.01451 -1.45308 -0.97689
32 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.04529 0.13865 -0.00339 -0.10192
34 4PZ 0.00000 0.11305 -0.04269 -0.13851 0.26910
35 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.38616 0.62501 0.35899 -0.15801
37 5PZ 0.00000 -0.01571 -0.15291 -0.44617 0.99226
38 6D 0 0.00000 0.02669 -0.01773 0.01505 0.01884
39 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.00040 0.00275 0.01932 -0.01216
41 6D+2 0.00000 0.01044 0.01746 0.01827 0.00513
42 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
43 4 N 1S 0.00000 -0.07720 0.06149 -0.05086 0.05269
44 2S 0.00000 0.09738 -0.09609 0.02505 -0.08165
45 3S 0.00000 1.28112 -1.01451 1.45308 -0.97689
46 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.04529 -0.13865 -0.00339 0.10192
48 4PZ 0.00000 -0.11305 -0.04269 0.13851 0.26910
49 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.38616 -0.62501 0.35899 0.15801
51 5PZ 0.00000 0.01571 -0.15291 0.44617 0.99226
52 6D 0 0.00000 -0.02669 -0.01773 -0.01505 0.01884
53 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 -0.00040 -0.00275 0.01932 0.01216
55 6D+2 0.00000 -0.01044 0.01746 -0.01827 0.00513
56 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.07720 0.06149 0.05086 -0.05269
58 2S 0.00000 0.09738 -0.09609 -0.02505 0.08165
59 3S 0.00000 1.28112 -1.01451 -1.45308 0.97689
60 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.04529 0.13865 -0.00339 0.10192
62 4PZ 0.00000 0.11305 0.04269 0.13851 0.26910
63 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.38616 0.62501 0.35899 0.15801
65 5PZ 0.00000 -0.01571 0.15291 0.44617 0.99226
66 6D 0 0.00000 -0.02669 -0.01773 0.01505 -0.01884
67 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.00040 -0.00275 -0.01932 -0.01216
69 6D+2 0.00000 -0.01044 0.01746 0.01827 -0.00513
70 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.07720 0.06149 -0.05086 -0.05269
72 2S 0.00000 -0.09738 -0.09609 0.02505 0.08165
73 3S 0.00000 -1.28112 -1.01451 1.45308 0.97689
74 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.04529 -0.13865 -0.00339 -0.10192
76 4PZ 0.00000 -0.11305 0.04269 -0.13851 0.26910
77 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.38616 -0.62501 0.35899 -0.15801
79 5PZ 0.00000 0.01571 0.15291 -0.44617 0.99226
80 6D 0 0.00000 0.02669 -0.01773 -0.01505 -0.01884
81 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.00040 0.00275 -0.01932 0.01216
83 6D+2 0.00000 0.01044 0.01746 -0.01827 -0.00513
84 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 -0.04389 0.00000 -0.24006
86 2S 0.00000 0.00000 0.07498 0.00000 0.44252
87 3PX 0.02459 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.01183 0.00000 0.01227 0.00000
89 3PZ 0.00000 0.00000 0.00070 0.00000 -0.04172
90 8 H 1S 0.00000 0.00000 -0.04389 0.00000 0.24006
91 2S 0.00000 0.00000 0.07498 0.00000 -0.44252
92 3PX -0.02459 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.01183 0.00000 0.01227 0.00000
94 3PZ 0.00000 0.00000 -0.00070 0.00000 -0.04172
31 32 33 34 35
(B1U)--V (B3G)--V (B3U)--V (B2G)--V (AG)--V
Eigenvalues -- 0.51321 0.60619 0.64646 0.68436 0.69138
1 1 C 1S -0.09670 0.00000 0.00000 0.00000 0.00290
2 2S -0.12621 0.00000 0.00000 0.00000 -0.53057
3 3S 2.94323 0.00000 0.00000 0.00000 0.76248
4 4PX 0.00000 0.00000 -0.69156 -0.71006 0.00000
5 4PY 0.00000 -0.16052 0.00000 0.00000 0.00000
6 4PZ -0.03581 0.00000 0.00000 0.00000 0.44964
7 5PX 0.00000 0.00000 0.79033 0.91869 0.00000
8 5PY 0.00000 2.31136 0.00000 0.00000 0.00000
9 5PZ -1.89408 0.00000 0.00000 0.00000 -0.55047
10 6D 0 -0.03701 0.00000 0.00000 0.00000 -0.19760
11 6D+1 0.00000 0.00000 0.02186 0.06792 0.00000
12 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
13 6D+2 0.00935 0.00000 0.00000 0.00000 -0.03786
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.09670 0.00000 0.00000 0.00000 0.00290
16 2S 0.12621 0.00000 0.00000 0.00000 -0.53057
17 3S -2.94323 0.00000 0.00000 0.00000 0.76248
18 4PX 0.00000 0.00000 -0.69156 0.71006 0.00000
19 4PY 0.00000 0.16052 0.00000 0.00000 0.00000
20 4PZ -0.03581 0.00000 0.00000 0.00000 -0.44964
21 5PX 0.00000 0.00000 0.79033 -0.91869 0.00000
22 5PY 0.00000 -2.31136 0.00000 0.00000 0.00000
23 5PZ -1.89408 0.00000 0.00000 0.00000 0.55047
24 6D 0 0.03701 0.00000 0.00000 0.00000 -0.19760
25 6D+1 0.00000 0.00000 -0.02186 0.06792 0.00000
26 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
27 6D+2 -0.00935 0.00000 0.00000 0.00000 -0.03786
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.06716 -0.02959 0.00000 0.00000 0.00326
30 2S -0.05402 0.11673 0.00000 0.00000 0.03234
31 3S -1.73607 -0.16685 0.00000 0.00000 -0.35119
32 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
33 4PY 0.14094 -0.10001 0.00000 0.00000 -0.12819
34 4PZ -0.06266 -0.29871 0.00000 0.00000 -0.09016
35 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
36 5PY 0.96660 0.51717 0.00000 0.00000 0.12924
37 5PZ 0.09435 -1.44811 0.00000 0.00000 0.12834
38 6D 0 -0.01336 -0.01545 0.00000 0.00000 0.02881
39 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
40 6D-1 0.00660 0.03085 0.00000 0.00000 0.03628
41 6D+2 0.02732 0.02854 0.00000 0.00000 0.07857
42 6D-2 0.00000 0.00000 0.03342 0.04406 0.00000
43 4 N 1S 0.06716 0.02959 0.00000 0.00000 0.00326
44 2S -0.05402 -0.11673 0.00000 0.00000 0.03234
45 3S -1.73607 0.16685 0.00000 0.00000 -0.35119
46 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
47 4PY -0.14094 -0.10001 0.00000 0.00000 0.12819
48 4PZ -0.06266 0.29871 0.00000 0.00000 -0.09016
49 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
50 5PY -0.96660 0.51717 0.00000 0.00000 -0.12924
51 5PZ 0.09435 1.44811 0.00000 0.00000 0.12834
52 6D 0 -0.01336 0.01545 0.00000 0.00000 0.02881
53 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
54 6D-1 -0.00660 0.03085 0.00000 0.00000 -0.03628
55 6D+2 0.02732 -0.02854 0.00000 0.00000 0.07857
56 6D-2 0.00000 0.00000 -0.03342 -0.04406 0.00000
57 5 N 1S -0.06716 0.02959 0.00000 0.00000 0.00326
58 2S 0.05402 -0.11673 0.00000 0.00000 0.03234
59 3S 1.73607 0.16685 0.00000 0.00000 -0.35119
60 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
61 4PY -0.14094 0.10001 0.00000 0.00000 -0.12819
62 4PZ -0.06266 -0.29871 0.00000 0.00000 0.09016
63 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
64 5PY -0.96660 -0.51717 0.00000 0.00000 0.12924
65 5PZ 0.09435 -1.44811 0.00000 0.00000 -0.12834
66 6D 0 0.01336 0.01545 0.00000 0.00000 0.02881
67 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
68 6D-1 0.00660 0.03085 0.00000 0.00000 -0.03628
69 6D+2 -0.02732 -0.02854 0.00000 0.00000 0.07857
70 6D-2 0.00000 0.00000 0.03342 -0.04406 0.00000
71 6 N 1S -0.06716 -0.02959 0.00000 0.00000 0.00326
72 2S 0.05402 0.11673 0.00000 0.00000 0.03234
73 3S 1.73607 -0.16685 0.00000 0.00000 -0.35119
74 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
75 4PY 0.14094 0.10001 0.00000 0.00000 0.12819
76 4PZ -0.06266 0.29871 0.00000 0.00000 0.09016
77 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
78 5PY 0.96660 -0.51717 0.00000 0.00000 -0.12924
79 5PZ 0.09435 1.44811 0.00000 0.00000 -0.12834
80 6D 0 0.01336 -0.01545 0.00000 0.00000 0.02881
81 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
82 6D-1 -0.00660 0.03085 0.00000 0.00000 0.03628
83 6D+2 -0.02732 0.02854 0.00000 0.00000 0.07857
84 6D-2 0.00000 0.00000 -0.03342 0.04406 0.00000
85 7 H 1S -0.27033 0.00000 0.00000 0.00000 -0.37196
86 2S 0.60149 0.00000 0.00000 0.00000 0.37415
87 3PX 0.00000 0.00000 -0.03089 -0.01252 0.00000
88 3PY 0.00000 -0.02309 0.00000 0.00000 0.00000
89 3PZ -0.02365 0.00000 0.00000 0.00000 -0.12290
90 8 H 1S 0.27033 0.00000 0.00000 0.00000 -0.37196
91 2S -0.60149 0.00000 0.00000 0.00000 0.37415
92 3PX 0.00000 0.00000 -0.03089 0.01252 0.00000
93 3PY 0.00000 0.02309 0.00000 0.00000 0.00000
94 3PZ -0.02365 0.00000 0.00000 0.00000 0.12290
36 37 38 39 40
(B2U)--V (AG)--V (B1U)--V (B2U)--V (B3G)--V
Eigenvalues -- 0.69270 0.72478 0.83202 0.87211 0.89848
1 1 C 1S 0.00000 0.05576 -0.00097 0.00000 0.00000
2 2S 0.00000 -0.54767 -0.14563 0.00000 0.00000
3 3S 0.00000 0.62480 -0.39393 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.68431 0.00000 0.00000 0.17972 -0.51438
6 4PZ 0.00000 0.20885 0.61190 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.53755 0.00000 0.00000 0.44508 -0.13888
9 5PZ 0.00000 -0.57279 -0.89197 0.00000 0.00000
10 6D 0 0.00000 0.16792 -0.23198 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.14503 0.00000 0.00000 -0.21358 -0.23806
13 6D+2 0.00000 -0.09553 -0.05813 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.05576 0.00097 0.00000 0.00000
16 2S 0.00000 -0.54767 0.14563 0.00000 0.00000
17 3S 0.00000 0.62480 0.39393 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.68431 0.00000 0.00000 0.17972 0.51438
20 4PZ 0.00000 -0.20885 0.61190 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.53755 0.00000 0.00000 0.44508 0.13888
23 5PZ 0.00000 0.57279 -0.89197 0.00000 0.00000
24 6D 0 0.00000 0.16792 0.23198 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.14503 0.00000 0.00000 0.21358 -0.23806
27 6D+2 0.00000 -0.09553 0.05813 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.02429 -0.00921 -0.04738 0.02047 0.00782
30 2S -0.02139 -0.02694 0.14587 -0.21515 0.05376
31 3S 0.08242 -0.15391 0.39667 -0.35847 -0.73658
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.10841 -0.06849 -0.03602 -0.30334 -0.31684
34 4PZ -0.10986 0.14531 -0.07408 0.11894 0.17728
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.08389 0.13771 -0.24792 0.56968 0.13911
37 5PZ -0.04589 0.06725 -0.49895 -0.37180 0.82082
38 6D 0 0.01044 -0.01269 0.00894 -0.05845 0.00106
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.09599 0.07469 0.00556 0.03905 0.03470
41 6D+2 -0.05200 0.03488 0.04750 -0.00688 0.04093
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.02429 -0.00921 -0.04738 -0.02047 -0.00782
44 2S 0.02139 -0.02694 0.14587 0.21515 -0.05376
45 3S -0.08242 -0.15391 0.39667 0.35847 0.73658
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.10841 0.06849 0.03602 -0.30334 -0.31684
48 4PZ 0.10986 0.14531 -0.07408 -0.11894 -0.17728
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.08389 -0.13771 0.24792 0.56968 0.13911
51 5PZ 0.04589 0.06725 -0.49895 0.37180 -0.82082
52 6D 0 -0.01044 -0.01269 0.00894 0.05845 -0.00106
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.09599 -0.07469 -0.00556 0.03905 0.03470
55 6D+2 0.05200 0.03488 0.04750 0.00688 -0.04093
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.02429 -0.00921 0.04738 0.02047 -0.00782
58 2S -0.02139 -0.02694 -0.14587 -0.21515 -0.05376
59 3S 0.08242 -0.15391 -0.39667 -0.35847 0.73658
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.10841 -0.06849 0.03602 -0.30334 0.31684
62 4PZ 0.10986 -0.14531 -0.07408 -0.11894 0.17728
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.08389 0.13771 0.24792 0.56968 -0.13911
65 5PZ 0.04589 -0.06725 -0.49895 0.37180 0.82082
66 6D 0 0.01044 -0.01269 -0.00894 -0.05845 -0.00106
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.09599 -0.07469 0.00556 -0.03905 0.03470
69 6D+2 -0.05200 0.03488 -0.04750 -0.00688 -0.04093
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.02429 -0.00921 0.04738 -0.02047 0.00782
72 2S 0.02139 -0.02694 -0.14587 0.21515 0.05376
73 3S -0.08242 -0.15391 -0.39667 0.35847 -0.73658
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.10841 0.06849 -0.03602 -0.30334 0.31684
76 4PZ -0.10986 -0.14531 -0.07408 0.11894 -0.17728
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.08389 -0.13771 -0.24792 0.56968 -0.13911
79 5PZ -0.04589 -0.06725 -0.49895 -0.37180 -0.82082
80 6D 0 -0.01044 -0.01269 -0.00894 0.05845 0.00106
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.09599 0.07469 -0.00556 -0.03905 0.03470
83 6D+2 0.05200 0.03488 -0.04750 0.00688 0.04093
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.54557 -0.23272 0.00000 0.00000
86 2S 0.00000 -0.37068 1.03656 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.06170 0.00000 0.00000 -0.05363 -0.07461
89 3PZ 0.00000 0.11093 -0.18672 0.00000 0.00000
90 8 H 1S 0.00000 0.54557 0.23272 0.00000 0.00000
91 2S 0.00000 -0.37068 -1.03656 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.06170 0.00000 0.00000 -0.05363 0.07461
94 3PZ 0.00000 -0.11093 -0.18672 0.00000 0.00000
41 42 43 44 45
(B1U)--V (AG)--V (AG)--V (B1U)--V (B1G)--V
Eigenvalues -- 0.91353 0.91401 0.96359 0.97374 0.97798
1 1 C 1S 0.02603 -0.02683 -0.01685 -0.01595 0.00000
2 2S -0.89406 -0.50330 -0.71408 -0.70314 0.00000
3 3S 2.38370 -0.18939 2.34125 0.76109 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.03461 -0.08321 -0.46066 -0.24377 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.02437 0.83347 1.23299 2.18912 0.00000
10 6D 0 0.09225 0.07511 0.13013 -0.15727 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 -0.07093 0.20943 -0.00989 0.06883 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.14403
15 2 C 1S -0.02603 -0.02683 -0.01685 0.01595 0.00000
16 2S 0.89406 -0.50330 -0.71408 0.70314 0.00000
17 3S -2.38370 -0.18939 2.34125 -0.76109 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.03461 0.08321 0.46066 -0.24377 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ -0.02437 -0.83347 -1.23299 2.18912 0.00000
24 6D 0 -0.09225 0.07511 0.13013 0.15727 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 0.07093 0.20943 -0.00989 -0.06883 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.14403
29 3 N 1S -0.00407 -0.01705 0.01033 -0.02434 0.00000
30 2S 0.11402 -0.00691 -0.06968 -0.04818 0.00000
31 3S -0.92887 0.55981 -0.10163 1.37367 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.48489
33 4PY -0.33697 0.40290 -0.19237 0.21279 0.00000
34 4PZ -0.18794 -0.00390 -0.11858 0.17983 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.49556
36 5PY 0.53430 -0.68336 0.22353 -0.63493 0.00000
37 5PZ 0.27358 0.14562 -0.08978 -1.06075 0.00000
38 6D 0 -0.04141 0.00725 0.00970 0.04669 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.04404
40 6D-1 0.01187 -0.01594 0.03351 0.01678 0.00000
41 6D+2 0.06101 -0.01095 0.00112 0.01887 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
43 4 N 1S -0.00407 -0.01705 0.01033 -0.02434 0.00000
44 2S 0.11402 -0.00691 -0.06968 -0.04818 0.00000
45 3S -0.92887 0.55981 -0.10163 1.37367 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.48489
47 4PY 0.33697 -0.40290 0.19237 -0.21279 0.00000
48 4PZ -0.18794 -0.00390 -0.11858 0.17983 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.49556
50 5PY -0.53430 0.68336 -0.22353 0.63493 0.00000
51 5PZ 0.27358 0.14562 -0.08978 -1.06075 0.00000
52 6D 0 -0.04141 0.00725 0.00970 0.04669 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.04404
54 6D-1 -0.01187 0.01594 -0.03351 -0.01678 0.00000
55 6D+2 0.06101 -0.01095 0.00112 0.01887 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
57 5 N 1S 0.00407 -0.01705 0.01033 0.02434 0.00000
58 2S -0.11402 -0.00691 -0.06968 0.04818 0.00000
59 3S 0.92887 0.55981 -0.10163 -1.37367 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.48489
61 4PY 0.33697 0.40290 -0.19237 -0.21279 0.00000
62 4PZ -0.18794 0.00390 0.11858 0.17983 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.49556
64 5PY -0.53430 -0.68336 0.22353 0.63493 0.00000
65 5PZ 0.27358 -0.14562 0.08978 -1.06075 0.00000
66 6D 0 0.04141 0.00725 0.00970 -0.04669 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.04404
68 6D-1 0.01187 0.01594 -0.03351 0.01678 0.00000
69 6D+2 -0.06101 -0.01095 0.00112 -0.01887 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
71 6 N 1S 0.00407 -0.01705 0.01033 0.02434 0.00000
72 2S -0.11402 -0.00691 -0.06968 0.04818 0.00000
73 3S 0.92887 0.55981 -0.10163 -1.37367 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.48489
75 4PY -0.33697 -0.40290 0.19237 0.21279 0.00000
76 4PZ -0.18794 0.00390 0.11858 0.17983 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.49556
78 5PY 0.53430 0.68336 -0.22353 -0.63493 0.00000
79 5PZ 0.27358 -0.14562 0.08978 -1.06075 0.00000
80 6D 0 0.04141 0.00725 0.00970 -0.04669 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.04404
82 6D-1 -0.01187 -0.01594 0.03351 -0.01678 0.00000
83 6D+2 -0.06101 -0.01095 0.00112 -0.01887 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
85 7 H 1S -0.09444 -0.10515 -0.21807 -0.31419 0.00000
86 2S -0.74621 -0.54712 -1.42283 -1.22630 0.00000
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 0.11238 0.05472 0.19232 0.06767 0.00000
90 8 H 1S 0.09444 -0.10515 -0.21807 0.31419 0.00000
91 2S 0.74621 -0.54712 -1.42283 1.22630 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.11238 -0.05472 -0.19232 0.06767 0.00000
46 47 48 49 50
(B3G)--V (B3U)--V (AU)--V (AG)--V (B1U)--V
Eigenvalues -- 1.02637 1.03564 1.06904 1.09392 1.09639
1 1 C 1S 0.00000 0.00000 0.00000 0.01434 0.00557
2 2S 0.00000 0.00000 0.00000 -0.31272 -0.31453
3 3S 0.00000 0.00000 0.00000 1.62257 2.66785
4 4PX 0.00000 0.15780 0.00000 0.00000 0.00000
5 4PY 0.52536 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.09860 0.14535
7 5PX 0.00000 -0.51136 0.00000 0.00000 0.00000
8 5PY -0.72031 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.49859 -2.44539
10 6D 0 0.00000 0.00000 0.00000 -0.34388 -0.06457
11 6D+1 0.00000 -0.10940 0.00000 0.00000 0.00000
12 6D-1 -0.14139 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.12193 -0.19552
14 6D-2 0.00000 0.00000 -0.08503 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.01434 -0.00557
16 2S 0.00000 0.00000 0.00000 -0.31272 0.31453
17 3S 0.00000 0.00000 0.00000 1.62257 -2.66785
18 4PX 0.00000 0.15780 0.00000 0.00000 0.00000
19 4PY -0.52536 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.09860 0.14535
21 5PX 0.00000 -0.51136 0.00000 0.00000 0.00000
22 5PY 0.72031 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 -0.49859 -2.44539
24 6D 0 0.00000 0.00000 0.00000 -0.34388 0.06457
25 6D+1 0.00000 0.10940 0.00000 0.00000 0.00000
26 6D-1 -0.14139 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 -0.12193 0.19552
28 6D-2 0.00000 0.00000 0.08503 0.00000 0.00000
29 3 N 1S 0.03647 0.00000 0.00000 -0.01168 0.02003
30 2S -0.07521 0.00000 0.00000 0.24833 -0.00851
31 3S -0.55005 0.00000 0.00000 -0.82417 -0.79266
32 4PX 0.00000 -0.49248 -0.50594 0.00000 0.00000
33 4PY -0.20800 0.00000 0.00000 0.00446 -0.12080
34 4PZ -0.19941 0.00000 0.00000 0.30339 0.36784
35 5PX 0.00000 0.54650 0.82082 0.00000 0.00000
36 5PY 0.90702 0.00000 0.00000 0.12388 1.02405
37 5PZ 0.72808 0.00000 0.00000 -0.81447 -0.85076
38 6D 0 -0.04480 0.00000 0.00000 -0.04720 0.06507
39 6D+1 0.00000 0.02475 -0.00040 0.00000 0.00000
40 6D-1 -0.01869 0.00000 0.00000 -0.04071 0.02063
41 6D+2 -0.04180 0.00000 0.00000 0.08116 0.05454
42 6D-2 0.00000 -0.00094 0.01953 0.00000 0.00000
43 4 N 1S -0.03647 0.00000 0.00000 -0.01168 0.02003
44 2S 0.07521 0.00000 0.00000 0.24833 -0.00851
45 3S 0.55005 0.00000 0.00000 -0.82417 -0.79266
46 4PX 0.00000 -0.49248 0.50594 0.00000 0.00000
47 4PY -0.20800 0.00000 0.00000 -0.00446 0.12080
48 4PZ 0.19941 0.00000 0.00000 0.30339 0.36784
49 5PX 0.00000 0.54650 -0.82082 0.00000 0.00000
50 5PY 0.90702 0.00000 0.00000 -0.12388 -1.02405
51 5PZ -0.72808 0.00000 0.00000 -0.81447 -0.85076
52 6D 0 0.04480 0.00000 0.00000 -0.04720 0.06507
53 6D+1 0.00000 0.02475 0.00040 0.00000 0.00000
54 6D-1 -0.01869 0.00000 0.00000 0.04071 -0.02063
55 6D+2 0.04180 0.00000 0.00000 0.08116 0.05454
56 6D-2 0.00000 0.00094 0.01953 0.00000 0.00000
57 5 N 1S -0.03647 0.00000 0.00000 -0.01168 -0.02003
58 2S 0.07521 0.00000 0.00000 0.24833 0.00851
59 3S 0.55005 0.00000 0.00000 -0.82417 0.79266
60 4PX 0.00000 -0.49248 0.50594 0.00000 0.00000
61 4PY 0.20800 0.00000 0.00000 0.00446 0.12080
62 4PZ -0.19941 0.00000 0.00000 -0.30339 0.36784
63 5PX 0.00000 0.54650 -0.82082 0.00000 0.00000
64 5PY -0.90702 0.00000 0.00000 0.12388 -1.02405
65 5PZ 0.72808 0.00000 0.00000 0.81447 -0.85076
66 6D 0 0.04480 0.00000 0.00000 -0.04720 -0.06507
67 6D+1 0.00000 -0.02475 -0.00040 0.00000 0.00000
68 6D-1 -0.01869 0.00000 0.00000 0.04071 0.02063
69 6D+2 0.04180 0.00000 0.00000 0.08116 -0.05454
70 6D-2 0.00000 -0.00094 -0.01953 0.00000 0.00000
71 6 N 1S 0.03647 0.00000 0.00000 -0.01168 -0.02003
72 2S -0.07521 0.00000 0.00000 0.24833 0.00851
73 3S -0.55005 0.00000 0.00000 -0.82417 0.79266
74 4PX 0.00000 -0.49248 -0.50594 0.00000 0.00000
75 4PY 0.20800 0.00000 0.00000 -0.00446 -0.12080
76 4PZ 0.19941 0.00000 0.00000 -0.30339 0.36784
77 5PX 0.00000 0.54650 0.82082 0.00000 0.00000
78 5PY -0.90702 0.00000 0.00000 -0.12388 1.02405
79 5PZ -0.72808 0.00000 0.00000 0.81447 -0.85076
80 6D 0 -0.04480 0.00000 0.00000 -0.04720 -0.06507
81 6D+1 0.00000 -0.02475 0.00040 0.00000 0.00000
82 6D-1 -0.01869 0.00000 0.00000 -0.04071 -0.02063
83 6D+2 -0.04180 0.00000 0.00000 0.08116 -0.05454
84 6D-2 0.00000 0.00094 -0.01953 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 -0.00644 0.59439
86 2S 0.00000 0.00000 0.00000 -0.40414 0.66419
87 3PX 0.00000 -0.09442 0.00000 0.00000 0.00000
88 3PY 0.02195 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.01649 0.08392
90 8 H 1S 0.00000 0.00000 0.00000 -0.00644 -0.59439
91 2S 0.00000 0.00000 0.00000 -0.40414 -0.66419
92 3PX 0.00000 -0.09442 0.00000 0.00000 0.00000
93 3PY -0.02195 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.01649 0.08392
51 52 53 54 55
(B2U)--V (B3U)--V (B2G)--V (B1G)--V (B2G)--V
Eigenvalues -- 1.13872 1.16099 1.17680 1.27904 1.29213
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
4 4PX 0.00000 0.06420 0.03240 0.00000 -0.10355
5 4PY -0.01672 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -0.33233 -0.61404 0.00000 0.54267
8 5PY 0.84892 0.00000 0.00000 0.00000 0.00000
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 0.51503 0.03922 0.00000 -0.53105
12 6D-1 0.06968 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 0.54183 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
16 2S 0.00000 0.00000 0.00000 0.00000 0.00000
17 3S 0.00000 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.06420 -0.03240 0.00000 0.10355
19 4PY -0.01672 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 -0.33233 0.61404 0.00000 -0.54267
22 5PY 0.84892 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 -0.51503 0.03922 0.00000 -0.53105
26 6D-1 -0.06968 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.54183 0.00000
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55 6D+2 -0.08406 0.00000 0.00000 0.00000 0.00000
56 6D-2 0.00000 -0.11549 -0.02251 -0.10063 0.07140
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58 2S -0.13958 0.00000 0.00000 0.00000 0.00000
59 3S -0.51995 0.00000 0.00000 0.00000 0.00000
60 4PX 0.00000 -0.09768 0.50299 -0.11147 -0.00248
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62 4PZ -0.34598 0.00000 0.00000 0.00000 0.00000
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69 6D+2 0.08406 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.11549 -0.02251 -0.10063 0.07140
71 6 N 1S 0.00569 0.00000 0.00000 0.00000 0.00000
72 2S 0.13958 0.00000 0.00000 0.00000 0.00000
73 3S 0.51995 0.00000 0.00000 0.00000 0.00000
74 4PX 0.00000 -0.09768 0.50299 0.11147 -0.00248
75 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
76 4PZ 0.34598 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.28753 -1.02309 0.01993 0.35935
78 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
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81 6D+1 0.00000 -0.04936 -0.00454 0.16778 -0.03487
82 6D-1 0.07803 0.00000 0.00000 0.00000 0.00000
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84 6D-2 0.00000 -0.11549 0.02251 -0.10063 -0.07140
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
(B3G)--V (B1U)--V (AU)--V (B2U)--V (AG)--V
Eigenvalues -- 1.35012 1.38233 1.47488 1.54369 1.57601
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12 6D-1 0.11564 0.00000 0.00000 0.30835 0.00000
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14 6D-2 0.00000 0.00000 0.67020 0.00000 0.00000
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16 2S 0.00000 -0.46649 0.00000 0.00000 -0.03085
17 3S 0.00000 -1.97973 0.00000 0.00000 -0.89966
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19 4PY 0.23978 0.00000 0.00000 0.01518 0.00000
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22 5PY 2.58701 0.00000 0.00000 -1.81827 0.00000
23 5PZ 0.00000 1.87038 0.00000 0.00000 -1.92646
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26 6D-1 0.11564 0.00000 0.00000 -0.30835 0.00000
27 6D+2 0.00000 0.25514 0.00000 0.00000 0.02818
28 6D-2 0.00000 0.00000 -0.67020 0.00000 0.00000
29 3 N 1S -0.00111 -0.00427 0.00000 -0.00969 -0.02874
30 2S 0.31289 0.03016 0.00000 -0.84376 -0.64788
31 3S -1.36783 1.13464 0.00000 2.17612 1.46861
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33 4PY 0.03965 -0.21619 0.00000 0.03378 0.01327
34 4PZ -0.42822 0.09601 0.00000 -0.17144 0.23403
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42 6D-2 0.00000 0.00000 -0.13501 0.00000 0.00000
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45 3S 1.36783 1.13464 0.00000 -2.17612 1.46861
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51 5PZ -3.17150 -1.94799 0.00000 -0.66288 -0.44653
52 6D 0 0.11090 0.05504 0.00000 0.06163 -0.12234
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54 6D-1 0.02594 0.00825 0.00000 0.03386 -0.04557
55 6D+2 0.00716 -0.05350 0.00000 -0.09521 0.00523
56 6D-2 0.00000 0.00000 -0.13501 0.00000 0.00000
57 5 N 1S 0.00111 0.00427 0.00000 -0.00969 -0.02874
58 2S -0.31289 -0.03016 0.00000 -0.84376 -0.64788
59 3S 1.36783 -1.13464 0.00000 2.17612 1.46861
60 4PX 0.00000 0.00000 0.11646 0.00000 0.00000
61 4PY -0.03965 0.21619 0.00000 0.03378 0.01327
62 4PZ -0.42822 0.09601 0.00000 0.17144 -0.23403
63 5PX 0.00000 0.00000 0.27696 0.00000 0.00000
64 5PY 0.91737 -1.05575 0.00000 -0.50358 -0.62698
65 5PZ 3.17150 -1.94799 0.00000 -0.66288 0.44653
66 6D 0 0.11090 -0.05504 0.00000 -0.06163 -0.12234
67 6D+1 0.00000 0.00000 0.04394 0.00000 0.00000
68 6D-1 0.02594 -0.00825 0.00000 -0.03386 -0.04557
69 6D+2 0.00716 0.05350 0.00000 0.09521 0.00523
70 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
71 6 N 1S -0.00111 0.00427 0.00000 0.00969 -0.02874
72 2S 0.31289 -0.03016 0.00000 0.84376 -0.64788
73 3S -1.36783 -1.13464 0.00000 -2.17612 1.46861
74 4PX 0.00000 0.00000 -0.11646 0.00000 0.00000
75 4PY -0.03965 -0.21619 0.00000 0.03378 -0.01327
76 4PZ 0.42822 0.09601 0.00000 -0.17144 -0.23403
77 5PX 0.00000 0.00000 -0.27696 0.00000 0.00000
78 5PY 0.91737 1.05575 0.00000 -0.50358 0.62698
79 5PZ -3.17150 -1.94799 0.00000 0.66288 0.44653
80 6D 0 -0.11090 -0.05504 0.00000 0.06163 -0.12234
81 6D+1 0.00000 0.00000 -0.04394 0.00000 0.00000
82 6D-1 0.02594 0.00825 0.00000 -0.03386 0.04557
83 6D+2 -0.00716 0.05350 0.00000 -0.09521 0.00523
84 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
85 7 H 1S 0.00000 -0.69141 0.00000 0.00000 -0.74153
86 2S 0.00000 -0.85897 0.00000 0.00000 -0.53665
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92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
(AG)--V (B3G)--V (B3U)--V (B2U)--V (B1G)--V
Eigenvalues -- 1.62225 1.66383 1.69047 1.72519 1.78833
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11 6D+1 0.00000 0.00000 -0.15208 0.00000 0.00000
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17 3S 2.60913 0.00000 0.00000 0.00000 0.00000
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19 4PY 0.00000 0.14823 0.00000 0.17146 0.00000
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22 5PY 0.00000 0.86275 0.00000 1.09600 0.00000
23 5PZ 0.23400 0.00000 0.00000 0.00000 0.00000
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26 6D-1 0.00000 0.25716 0.00000 0.36586 0.00000
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28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
29 3 N 1S 0.01956 -0.02550 0.00000 0.01939 0.00000
30 2S 0.47723 -0.84662 0.00000 0.06417 0.00000
31 3S -1.52127 2.33134 0.00000 -0.84245 0.00000
32 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
33 4PY 0.07554 0.01198 0.00000 0.20444 0.00000
34 4PZ 0.06388 -0.17411 0.00000 -0.14470 0.00000
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36 5PY 0.52830 -0.65407 0.00000 0.08729 0.00000
37 5PZ -0.34859 -0.11208 0.00000 -0.06002 0.00000
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39 6D+1 0.00000 0.00000 -0.36723 0.00000 0.33071
40 6D-1 0.09541 -0.02117 0.00000 -0.09220 0.00000
41 6D+2 -0.18625 0.12426 0.00000 0.02209 0.00000
42 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
43 4 N 1S 0.01956 0.02550 0.00000 -0.01939 0.00000
44 2S 0.47723 0.84662 0.00000 -0.06417 0.00000
45 3S -1.52127 -2.33134 0.00000 0.84245 0.00000
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47 4PY -0.07554 0.01198 0.00000 0.20444 0.00000
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50 5PY -0.52830 -0.65407 0.00000 0.08729 0.00000
51 5PZ -0.34859 0.11208 0.00000 0.06002 0.00000
52 6D 0 0.11893 -0.00894 0.00000 -0.01661 0.00000
53 6D+1 0.00000 0.00000 -0.36723 0.00000 -0.33071
54 6D-1 -0.09541 -0.02117 0.00000 -0.09220 0.00000
55 6D+2 -0.18625 -0.12426 0.00000 -0.02209 0.00000
56 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
57 5 N 1S 0.01956 0.02550 0.00000 0.01939 0.00000
58 2S 0.47723 0.84662 0.00000 0.06417 0.00000
59 3S -1.52127 -2.33134 0.00000 -0.84245 0.00000
60 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
61 4PY 0.07554 -0.01198 0.00000 0.20444 0.00000
62 4PZ -0.06388 -0.17411 0.00000 0.14470 0.00000
63 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
64 5PY 0.52830 0.65407 0.00000 0.08729 0.00000
65 5PZ 0.34859 -0.11208 0.00000 0.06002 0.00000
66 6D 0 0.11893 -0.00894 0.00000 0.01661 0.00000
67 6D+1 0.00000 0.00000 0.36723 0.00000 -0.33071
68 6D-1 -0.09541 -0.02117 0.00000 0.09220 0.00000
69 6D+2 -0.18625 -0.12426 0.00000 0.02209 0.00000
70 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
71 6 N 1S 0.01956 -0.02550 0.00000 -0.01939 0.00000
72 2S 0.47723 -0.84662 0.00000 -0.06417 0.00000
73 3S -1.52127 2.33134 0.00000 0.84245 0.00000
74 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
75 4PY -0.07554 -0.01198 0.00000 0.20444 0.00000
76 4PZ -0.06388 0.17411 0.00000 -0.14470 0.00000
77 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
78 5PY -0.52830 0.65407 0.00000 0.08729 0.00000
79 5PZ 0.34859 0.11208 0.00000 -0.06002 0.00000
80 6D 0 0.11893 0.00894 0.00000 -0.01661 0.00000
81 6D+1 0.00000 0.00000 0.36723 0.00000 0.33071
82 6D-1 0.09541 -0.02117 0.00000 0.09220 0.00000
83 6D+2 -0.18625 0.12426 0.00000 -0.02209 0.00000
84 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
85 7 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
86 2S -0.11077 0.00000 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
88 3PY 0.00000 -0.33390 0.00000 -0.60372 0.00000
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91 2S -0.11077 0.00000 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
93 3PY 0.00000 0.33390 0.00000 -0.60372 0.00000
94 3PZ 0.04469 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
(B3G)--V (B2U)--V (AG)--V (B1U)--V (B2G)--V
Eigenvalues -- 1.79688 1.86355 1.89485 1.89884 1.97973
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2 2S 0.00000 0.00000 0.17890 -0.60571 0.00000
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11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
12 6D-1 0.43932 -0.32319 0.00000 0.00000 0.00000
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19 4PY 0.29037 0.21727 0.00000 0.00000 0.00000
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22 5PY 1.09590 0.15875 0.00000 0.00000 0.00000
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26 6D-1 0.43932 0.32319 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.61793 0.42261 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.03593 0.00483 -0.00974 0.03789 0.00000
30 2S -0.29318 -0.15069 0.43987 0.63004 0.00000
31 3S 2.00025 -0.05672 -0.09968 -3.15056 0.00000
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39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
40 6D-1 -0.00422 0.27096 0.19572 0.08611 0.00000
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43 4 N 1S 0.03593 -0.00483 -0.00974 0.03789 0.00000
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50 5PY -0.06786 -0.12529 -0.07721 -0.72366 0.00000
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54 6D-1 -0.00422 0.27096 -0.19572 -0.08611 0.00000
55 6D+2 -0.03362 0.21565 -0.11566 -0.09548 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
57 5 N 1S 0.03593 0.00483 -0.00974 -0.03789 0.00000
58 2S 0.29318 -0.15069 0.43987 -0.63004 0.00000
59 3S -2.00025 -0.05672 -0.09968 3.15056 0.00000
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61 4PY 0.31240 0.33247 -0.20282 -0.14319 0.00000
62 4PZ 0.06565 0.06593 -0.12187 0.08538 0.00000
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64 5PY 0.06786 -0.12529 0.07721 -0.72366 0.00000
65 5PZ -0.45888 0.03051 0.05668 0.49839 0.00000
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68 6D-1 -0.00422 -0.27096 -0.19572 0.08611 0.00000
69 6D+2 -0.03362 -0.21565 -0.11566 0.09548 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
71 6 N 1S -0.03593 -0.00483 -0.00974 -0.03789 0.00000
72 2S -0.29318 0.15069 0.43987 -0.63004 0.00000
73 3S 2.00025 0.05672 -0.09968 3.15056 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
75 4PY 0.31240 0.33247 0.20282 0.14319 0.00000
76 4PZ -0.06565 -0.06593 -0.12187 0.08538 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
78 5PY 0.06786 -0.12529 -0.07721 0.72366 0.00000
79 5PZ 0.45888 -0.03051 0.05668 0.49839 0.00000
80 6D 0 0.02579 0.11170 -0.09430 -0.02127 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
82 6D-1 -0.00422 -0.27096 0.19572 -0.08611 0.00000
83 6D+2 0.03362 0.21565 -0.11566 0.09548 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
85 7 H 1S 0.00000 0.00000 -0.07876 -0.23369 0.00000
86 2S 0.00000 0.00000 0.03693 0.57610 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.77375
88 3PY 0.54266 0.15518 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 -0.04595 -0.20193 0.00000
90 8 H 1S 0.00000 0.00000 -0.07876 0.23369 0.00000
91 2S 0.00000 0.00000 0.03693 -0.57610 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.77375
93 3PY -0.54266 0.15518 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.04595 -0.20193 0.00000
71 72 73 74 75
(B3U)--V (B1U)--V (B1U)--V (B2U)--V (B3U)--V
Eigenvalues -- 1.98312 2.02406 2.18253 2.31677 2.36442
1 1 C 1S 0.00000 0.03750 -0.05799 0.00000 0.00000
2 2S 0.00000 -0.02285 -0.26600 0.00000 0.00000
3 3S 0.00000 -2.69590 0.41970 0.00000 0.00000
4 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
5 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
6 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
7 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
8 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
9 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
10 6D 0 0.00000 0.32986 0.07534 0.00000 0.00000
11 6D+1 -0.32852 0.00000 0.00000 0.00000 0.58151
12 6D-1 0.00000 0.00000 0.00000 0.48879 0.00000
13 6D+2 0.00000 0.50009 -0.72130 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.03750 0.05799 0.00000 0.00000
16 2S 0.00000 0.02285 0.26600 0.00000 0.00000
17 3S 0.00000 2.69590 -0.41970 0.00000 0.00000
18 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
19 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
20 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
21 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
22 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
23 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
24 6D 0 0.00000 -0.32986 -0.07534 0.00000 0.00000
25 6D+1 0.32852 0.00000 0.00000 0.00000 -0.58151
26 6D-1 0.00000 0.00000 0.00000 -0.48879 0.00000
27 6D+2 0.00000 -0.50009 0.72130 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 -0.04417 -0.02128 0.00642 0.00000
30 2S 0.00000 -0.60417 -0.75760 -0.05745 0.00000
31 3S 0.00000 3.58709 1.81980 -0.53421 0.00000
32 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
33 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
34 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
35 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
36 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
37 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
38 6D 0 0.00000 -0.04885 0.03785 0.26057 0.00000
39 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
40 6D-1 0.00000 0.08222 -0.06514 0.15806 0.00000
41 6D+2 0.00000 0.02959 0.19993 -0.22862 0.00000
42 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
43 4 N 1S 0.00000 -0.04417 -0.02128 -0.00642 0.00000
44 2S 0.00000 -0.60417 -0.75760 0.05745 0.00000
45 3S 0.00000 3.58709 1.81980 0.53421 0.00000
46 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
47 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
48 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
49 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
50 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
51 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
52 6D 0 0.00000 -0.04885 0.03785 -0.26057 0.00000
53 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
54 6D-1 0.00000 -0.08222 0.06514 0.15806 0.00000
55 6D+2 0.00000 0.02959 0.19993 0.22862 0.00000
56 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
57 5 N 1S 0.00000 0.04417 0.02128 0.00642 0.00000
58 2S 0.00000 0.60417 0.75760 -0.05745 0.00000
59 3S 0.00000 -3.58709 -1.81980 -0.53421 0.00000
60 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
61 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
62 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
63 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
64 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
65 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
66 6D 0 0.00000 0.04885 -0.03785 0.26057 0.00000
67 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
68 6D-1 0.00000 0.08222 -0.06514 -0.15806 0.00000
69 6D+2 0.00000 -0.02959 -0.19993 -0.22862 0.00000
70 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
71 6 N 1S 0.00000 0.04417 0.02128 -0.00642 0.00000
72 2S 0.00000 0.60417 0.75760 0.05745 0.00000
73 3S 0.00000 -3.58709 -1.81980 0.53421 0.00000
74 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
75 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
76 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
77 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
78 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
79 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
80 6D 0 0.00000 0.04885 -0.03785 -0.26057 0.00000
81 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
82 6D-1 0.00000 -0.08222 0.06514 -0.15806 0.00000
83 6D+2 0.00000 -0.02959 -0.19993 0.22862 0.00000
84 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
85 7 H 1S 0.00000 -0.46852 -0.11801 0.00000 0.00000
86 2S 0.00000 -0.49626 -0.08552 0.00000 0.00000
87 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
88 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
89 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
90 8 H 1S 0.00000 0.46852 0.11801 0.00000 0.00000
91 2S 0.00000 0.49626 0.08552 0.00000 0.00000
92 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
93 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
94 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
76 77 78 79 80
(AG)--V (B3G)--V (B1G)--V (AU)--V (B2G)--V
Eigenvalues -- 2.36552 2.41289 2.44666 2.51908 2.55265
1 1 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
2 2S 0.46246 0.00000 0.00000 0.00000 0.00000
3 3S -0.24584 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.18932
5 4PY 0.00000 0.02062 0.00000 0.00000 0.00000
6 4PZ 0.48627 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.19368
8 5PY 0.00000 1.31810 0.00000 0.00000 0.00000
9 5PZ 0.81310 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
12 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
13 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.69679 0.38946 0.00000
15 2 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
16 2S 0.46246 0.00000 0.00000 0.00000 0.00000
17 3S -0.24584 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.18932
19 4PY 0.00000 -0.02062 0.00000 0.00000 0.00000
20 4PZ -0.48627 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.19368
22 5PY 0.00000 -1.31810 0.00000 0.00000 0.00000
23 5PZ -0.81310 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
26 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
27 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.69679 -0.38946 0.00000
29 3 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
30 2S -0.46320 0.57081 0.00000 0.00000 0.00000
31 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
32 4PX 0.00000 0.00000 -0.09251 -0.00116 0.03726
33 4PY 0.06168 -0.31467 0.00000 0.00000 0.00000
34 4PZ 0.13010 -0.00815 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 -0.16311 -0.36699 -0.15876
36 5PY -0.26901 0.74839 0.00000 0.00000 0.00000
37 5PZ -0.29269 -1.16940 0.00000 0.00000 0.00000
38 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 -0.28230 0.32164 -0.26852
40 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
41 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.43512 0.47655 0.50926
43 4 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
44 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
45 3S 0.66631 0.34150 0.00000 0.00000 0.00000
46 4PX 0.00000 0.00000 0.09251 0.00116 0.03726
47 4PY -0.06168 -0.31467 0.00000 0.00000 0.00000
48 4PZ 0.13010 0.00815 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.16311 0.36699 -0.15876
50 5PY 0.26901 0.74839 0.00000 0.00000 0.00000
51 5PZ -0.29269 1.16940 0.00000 0.00000 0.00000
52 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.28230 -0.32164 -0.26852
54 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
55 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.43512 0.47655 -0.50926
57 5 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
58 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
59 3S 0.66631 0.34150 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 -0.09251 0.00116 -0.03726
61 4PY 0.06168 0.31467 0.00000 0.00000 0.00000
62 4PZ -0.13010 -0.00815 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 -0.16311 0.36699 0.15876
64 5PY -0.26901 -0.74839 0.00000 0.00000 0.00000
65 5PZ 0.29269 -1.16940 0.00000 0.00000 0.00000
66 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.28230 0.32164 -0.26852
68 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
69 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.43512 -0.47655 -0.50926
71 6 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
72 2S -0.46320 0.57081 0.00000 0.00000 0.00000
73 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.09251 -0.00116 -0.03726
75 4PY -0.06168 0.31467 0.00000 0.00000 0.00000
76 4PZ -0.13010 0.00815 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.16311 -0.36699 0.15876
78 5PY 0.26901 -0.74839 0.00000 0.00000 0.00000
79 5PZ 0.29269 1.16940 0.00000 0.00000 0.00000
80 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 -0.28230 -0.32164 -0.26852
82 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
83 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.43512 -0.47655 0.50926
85 7 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
86 2S -0.51388 0.00000 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.10786
88 3PY 0.00000 -0.52379 0.00000 0.00000 0.00000
89 3PZ 0.72225 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
91 2S -0.51388 0.00000 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.10786
93 3PY 0.00000 0.52379 0.00000 0.00000 0.00000
94 3PZ -0.72225 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
(AG)--V (B2U)--V (B1U)--V (B3G)--V (AG)--V
Eigenvalues -- 2.60774 2.63835 2.66536 2.75444 2.76997
1 1 C 1S -0.02894 0.00000 -0.02636 0.00000 -0.04356
2 2S 0.53668 0.00000 0.12291 0.00000 0.21558
3 3S 1.26536 0.00000 -0.17198 0.00000 1.63006
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.80547 0.00000 -0.49270 0.00000
6 4PZ -0.64546 0.00000 0.85468 0.00000 0.23368
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -1.15337 0.00000 0.24472 0.00000
9 5PZ -0.38325 0.00000 1.14776 0.00000 -0.30481
10 6D 0 -0.30254 0.00000 0.46892 0.00000 0.02959
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.19273 0.00000 0.52477 0.00000
13 6D+2 -0.48149 0.00000 -0.08671 0.00000 -0.57770
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02894 0.00000 0.02636 0.00000 -0.04356
16 2S 0.53668 0.00000 -0.12291 0.00000 0.21558
17 3S 1.26536 0.00000 0.17198 0.00000 1.63006
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.80547 0.00000 0.49270 0.00000
20 4PZ 0.64546 0.00000 0.85468 0.00000 -0.23368
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.15337 0.00000 -0.24472 0.00000
23 5PZ 0.38325 0.00000 1.14776 0.00000 0.30481
24 6D 0 -0.30254 0.00000 -0.46892 0.00000 0.02959
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.19273 0.00000 0.52477 0.00000
27 6D+2 -0.48149 0.00000 0.08671 0.00000 -0.57770
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.03134 -0.03631 -0.03610 -0.05030 0.01909
30 2S 0.09374 -0.50288 -0.42134 -0.35978 0.35514
31 3S -1.11702 1.64932 1.97238 2.13106 -0.99875
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.17929 -0.06184 0.02499 -0.10899 0.15889
34 4PZ -0.01161 0.00834 -0.04831 -0.04687 -0.33628
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.53978 -0.62244 -0.54372 -0.60131 0.33385
37 5PZ -0.40729 0.49720 -0.77155 -1.10194 0.03924
38 6D 0 0.16176 -0.02467 0.14558 0.16141 -0.39645
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.42524 -0.37456 0.18605 0.17224 0.18118
41 6D+2 0.37040 -0.41713 -0.22055 -0.56071 0.09670
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S 0.03134 0.03631 -0.03610 0.05030 0.01909
44 2S 0.09374 0.50288 -0.42134 0.35978 0.35514
45 3S -1.11702 -1.64932 1.97238 -2.13106 -0.99875
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.17929 -0.06184 -0.02499 -0.10899 -0.15889
48 4PZ -0.01161 -0.00834 -0.04831 0.04687 -0.33628
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.53978 -0.62244 0.54372 -0.60131 -0.33385
51 5PZ -0.40729 -0.49720 -0.77155 1.10194 0.03924
52 6D 0 0.16176 0.02467 0.14558 -0.16141 -0.39645
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.42524 -0.37456 -0.18605 0.17224 -0.18118
55 6D+2 0.37040 0.41713 -0.22055 0.56071 0.09670
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03134 -0.03631 0.03610 0.05030 0.01909
58 2S 0.09374 -0.50288 0.42134 0.35978 0.35514
59 3S -1.11702 1.64932 -1.97238 -2.13106 -0.99875
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.17929 -0.06184 -0.02499 0.10899 0.15889
62 4PZ 0.01161 -0.00834 -0.04831 -0.04687 0.33628
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.53978 -0.62244 0.54372 0.60131 0.33385
65 5PZ 0.40729 -0.49720 -0.77155 -1.10194 -0.03924
66 6D 0 0.16176 -0.02467 -0.14558 -0.16141 -0.39645
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.42524 0.37456 0.18605 0.17224 -0.18118
69 6D+2 0.37040 -0.41713 0.22055 0.56071 0.09670
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03134 0.03631 0.03610 -0.05030 0.01909
72 2S 0.09374 0.50288 0.42134 -0.35978 0.35514
73 3S -1.11702 -1.64932 -1.97238 2.13106 -0.99875
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.17929 -0.06184 0.02499 0.10899 -0.15889
76 4PZ 0.01161 0.00834 -0.04831 0.04687 0.33628
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.53978 -0.62244 -0.54372 0.60131 -0.33385
79 5PZ 0.40729 0.49720 -0.77155 1.10194 -0.03924
80 6D 0 0.16176 0.02467 -0.14558 0.16141 -0.39645
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.42524 0.37456 -0.18605 0.17224 0.18118
83 6D+2 0.37040 0.41713 0.22055 -0.56071 0.09670
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.24932 0.00000 -0.93691 0.00000 -0.36518
86 2S 0.11025 0.00000 -0.60192 0.00000 -0.21206
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.14429 0.00000 -0.22644 0.00000
89 3PZ -0.29876 0.00000 0.88336 0.00000 0.44015
90 8 H 1S 0.24932 0.00000 0.93691 0.00000 -0.36518
91 2S 0.11025 0.00000 0.60192 0.00000 -0.21206
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.14429 0.00000 0.22644 0.00000
94 3PZ 0.29876 0.00000 0.88336 0.00000 -0.44015
86 87 88 89 90
(B2G)--V (AU)--V (B2U)--V (AG)--V (B1U)--V
Eigenvalues -- 2.81341 3.00858 3.01115 3.08034 3.10869
1 1 C 1S 0.00000 0.00000 0.00000 -0.01132 0.01657
2 2S 0.00000 0.00000 0.00000 0.54336 -0.87381
3 3S 0.00000 0.00000 0.00000 1.52879 -3.08532
4 4PX -0.00591 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.45999 -0.09528
7 5PX 0.21091 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.08929 1.15496
10 6D 0 0.00000 0.00000 0.00000 1.08524 -0.64868
11 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.89248 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.22191 0.18097
14 6D-2 0.00000 -0.53468 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.01132 -0.01657
16 2S 0.00000 0.00000 0.00000 0.54336 0.87381
17 3S 0.00000 0.00000 0.00000 1.52879 3.08532
18 4PX 0.00591 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 -0.45999 -0.09528
21 5PX -0.21091 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.08929 1.15496
24 6D 0 0.00000 0.00000 0.00000 1.08524 0.64868
25 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.89248 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.22191 -0.18097
28 6D-2 0.00000 0.53468 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 0.00000 0.00017 0.02631 -0.07927
30 2S 0.00000 0.00000 0.53020 0.46660 -0.76639
31 3S 0.00000 0.00000 -0.34875 -0.81082 3.66862
32 4PX -0.01482 0.00664 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 -0.24339 -0.13685 -0.01515
34 4PZ 0.00000 0.00000 -0.09321 0.09827 -0.15119
35 5PX -0.39144 0.02919 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.02874 0.44796 -1.21127
37 5PZ 0.00000 0.00000 -0.04398 0.05624 -0.80349
38 6D 0 0.00000 0.00000 -0.43321 0.15790 0.15746
39 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00522 -0.16738 -0.02773
41 6D+2 0.00000 0.00000 -0.20859 0.32242 -0.50459
42 6D-2 0.23019 -0.32581 0.00000 0.00000 0.00000
43 4 N 1S 0.00000 0.00000 -0.00017 0.02631 -0.07927
44 2S 0.00000 0.00000 -0.53020 0.46660 -0.76639
45 3S 0.00000 0.00000 0.34875 -0.81082 3.66862
46 4PX -0.01482 -0.00664 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00000 -0.24339 0.13685 0.01515
48 4PZ 0.00000 0.00000 0.09321 0.09827 -0.15119
49 5PX -0.39144 -0.02919 0.00000 0.00000 0.00000
50 5PY 0.00000 0.00000 -0.02874 -0.44796 1.21127
51 5PZ 0.00000 0.00000 0.04398 0.05624 -0.80349
52 6D 0 0.00000 0.00000 0.43321 0.15790 0.15746
53 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00522 0.16738 0.02773
55 6D+2 0.00000 0.00000 0.20859 0.32242 -0.50459
56 6D-2 -0.23019 -0.32581 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00017 0.02631 0.07927
58 2S 0.00000 0.00000 0.53020 0.46660 0.76639
59 3S 0.00000 0.00000 -0.34875 -0.81082 -3.66862
60 4PX 0.01482 -0.00664 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.24339 -0.13685 0.01515
62 4PZ 0.00000 0.00000 0.09321 -0.09827 -0.15119
63 5PX 0.39144 -0.02919 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.02874 0.44796 1.21127
65 5PZ 0.00000 0.00000 0.04398 -0.05624 -0.80349
66 6D 0 0.00000 0.00000 -0.43321 0.15790 -0.15746
67 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.00522 0.16738 -0.02773
69 6D+2 0.00000 0.00000 -0.20859 0.32242 0.50459
70 6D-2 -0.23019 0.32581 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.00017 0.02631 0.07927
72 2S 0.00000 0.00000 -0.53020 0.46660 0.76639
73 3S 0.00000 0.00000 0.34875 -0.81082 -3.66862
74 4PX 0.01482 0.00664 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 -0.24339 0.13685 -0.01515
76 4PZ 0.00000 0.00000 -0.09321 -0.09827 -0.15119
77 5PX 0.39144 0.02919 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 -0.02874 -0.44796 -1.21127
79 5PZ 0.00000 0.00000 -0.04398 -0.05624 -0.80349
80 6D 0 0.00000 0.00000 0.43321 0.15790 -0.15746
81 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00522 -0.16738 0.02773
83 6D+2 0.00000 0.00000 0.20859 0.32242 0.50459
84 6D-2 0.23019 0.32581 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 -1.13042 0.76862
86 2S 0.00000 0.00000 0.00000 -0.25269 0.05686
87 3PX 0.16853 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.85787 -0.71218
90 8 H 1S 0.00000 0.00000 0.00000 -1.13042 -0.76862
91 2S 0.00000 0.00000 0.00000 -0.25269 -0.05686
92 3PX -0.16853 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.85787 -0.71218
91 92 93 94
(B1U)--V (B3G)--V (B3G)--V (B1U)--V
Eigenvalues -- 3.20188 3.22141 3.43104 3.76514
1 1 C 1S 0.00452 0.00000 0.00000 0.03051
2 2S 0.37641 0.00000 0.00000 -0.13118
3 3S 0.25287 0.00000 0.00000 -1.14221
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.68149 0.15550 0.00000
6 4PZ -0.41794 0.00000 0.00000 0.34206
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.12970 0.46693 0.00000
9 5PZ 0.40621 0.00000 0.00000 0.94419
10 6D 0 -0.24884 0.00000 0.00000 0.82543
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.07485 -0.64584 0.00000
13 6D+2 -0.12121 0.00000 0.00000 0.69697
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00452 0.00000 0.00000 -0.03051
16 2S -0.37641 0.00000 0.00000 0.13118
17 3S -0.25287 0.00000 0.00000 1.14221
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.68149 -0.15550 0.00000
20 4PZ -0.41794 0.00000 0.00000 0.34206
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.12970 -0.46693 0.00000
23 5PZ 0.40621 0.00000 0.00000 0.94419
24 6D 0 0.24884 0.00000 0.00000 -0.82543
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.07485 -0.64584 0.00000
27 6D+2 0.12121 0.00000 0.00000 -0.69697
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.03947 0.01753 -0.05291 -0.04679
30 2S -0.06379 0.25819 -0.25991 -0.02255
31 3S 1.57724 -0.52754 1.52452 1.81492
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY -0.02206 -0.04455 0.16792 -0.11697
34 4PZ -0.29151 0.01700 -0.33820 -0.00579
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY 0.29609 0.47671 0.19635 -0.30937
37 5PZ -1.41472 -0.97754 -1.28669 -0.33174
38 6D 0 0.68558 0.10209 0.84918 0.50816
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.36820 0.65003 -0.01449 -0.70539
41 6D+2 0.20333 0.22107 0.12391 -0.04825
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.03947 -0.01753 0.05291 -0.04679
44 2S -0.06379 -0.25819 0.25991 -0.02255
45 3S 1.57724 0.52754 -1.52452 1.81492
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY 0.02206 -0.04455 0.16792 0.11697
48 4PZ -0.29151 -0.01700 0.33820 -0.00579
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY -0.29609 0.47671 0.19635 0.30937
51 5PZ -1.41472 0.97754 1.28669 -0.33174
52 6D 0 0.68558 -0.10209 -0.84918 0.50816
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.36820 0.65003 -0.01449 0.70539
55 6D+2 0.20333 -0.22107 -0.12391 -0.04825
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03947 -0.01753 0.05291 0.04679
58 2S 0.06379 -0.25819 0.25991 0.02255
59 3S -1.57724 0.52754 -1.52452 -1.81492
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.02206 0.04455 -0.16792 0.11697
62 4PZ -0.29151 0.01700 -0.33820 -0.00579
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY -0.29609 -0.47671 -0.19635 0.30937
65 5PZ -1.41472 -0.97754 -1.28669 -0.33174
66 6D 0 -0.68558 -0.10209 -0.84918 -0.50816
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.36820 0.65003 -0.01449 -0.70539
69 6D+2 -0.20333 -0.22107 -0.12391 0.04825
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03947 0.01753 -0.05291 0.04679
72 2S 0.06379 0.25819 -0.25991 0.02255
73 3S -1.57724 -0.52754 1.52452 -1.81492
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY -0.02206 0.04455 -0.16792 -0.11697
76 4PZ -0.29151 -0.01700 0.33820 -0.00579
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY 0.29609 -0.47671 -0.19635 -0.30937
79 5PZ -1.41472 0.97754 1.28669 -0.33174
80 6D 0 -0.68558 0.10209 0.84918 -0.50816
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.36820 0.65003 -0.01449 0.70539
83 6D+2 -0.20333 0.22107 0.12391 0.04825
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.17618 0.00000 0.00000 -0.60189
86 2S -0.03322 0.00000 0.00000 -0.23751
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 -0.20822 0.34393 0.00000
89 3PZ -0.27387 0.00000 0.00000 0.28925
90 8 H 1S -0.17618 0.00000 0.00000 0.60189
91 2S 0.03322 0.00000 0.00000 0.23751
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.20822 -0.34393 0.00000
94 3PZ -0.27387 0.00000 0.00000 0.28925
Beta Molecular Orbital Coefficients:
1 2 3 4 5
(B2U)--O (AG)--O (B3G)--O (B1U)--O (B1U)--O
Eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
1 1 C 1S 0.00000 0.00006 0.00000 0.00012 0.70513
2 2S 0.00000 -0.00010 0.00000 0.00029 0.01264
3 3S 0.00000 0.00346 0.00000 0.00323 -0.00068
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00009 0.00000 0.00005 0.00000 0.00000
6 4PZ 0.00000 0.00013 0.00000 -0.00012 -0.00047
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00156 0.00000 0.00149 0.00000 0.00000
9 5PZ 0.00000 -0.00244 0.00000 -0.00206 -0.00153
10 6D 0 0.00000 0.00042 0.00000 0.00010 0.00011
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00044 0.00000 0.00046 0.00000 0.00000
13 6D+2 0.00000 0.00022 0.00000 0.00042 -0.00071
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00006 0.00000 -0.00012 -0.70513
16 2S 0.00000 -0.00010 0.00000 -0.00029 -0.01264
17 3S 0.00000 0.00346 0.00000 -0.00323 0.00068
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00009 0.00000 -0.00005 0.00000 0.00000
20 4PZ 0.00000 -0.00013 0.00000 -0.00012 -0.00047
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00156 0.00000 -0.00149 0.00000 0.00000
23 5PZ 0.00000 0.00244 0.00000 -0.00206 -0.00153
24 6D 0 0.00000 0.00042 0.00000 -0.00010 -0.00011
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00044 0.00000 0.00046 0.00000 0.00000
27 6D+2 0.00000 0.00022 0.00000 -0.00042 0.00071
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.49864 0.49867 0.49867 0.49870 -0.00014
30 2S 0.00832 0.00844 0.00820 0.00844 0.00052
31 3S -0.00310 -0.00390 -0.00363 -0.00576 -0.00287
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00111 -0.00098 -0.00107 -0.00099 -0.00007
34 4PZ -0.00060 -0.00069 -0.00060 -0.00063 0.00007
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00092 0.00153 0.00131 0.00173 0.00162
37 5PZ -0.00008 0.00054 -0.00013 0.00133 0.00039
38 6D 0 -0.00022 -0.00007 0.00032 0.00037 -0.00022
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00001 -0.00008 -0.00004 -0.00010 0.00006
41 6D+2 -0.00013 -0.00005 -0.00019 -0.00014 0.00026
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.49864 0.49867 -0.49867 0.49870 -0.00014
44 2S -0.00832 0.00844 -0.00820 0.00844 0.00052
45 3S 0.00310 -0.00390 0.00363 -0.00576 -0.00287
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00111 0.00098 -0.00107 0.00099 0.00007
48 4PZ 0.00060 -0.00069 0.00060 -0.00063 0.00007
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00092 -0.00153 0.00131 -0.00173 -0.00162
51 5PZ 0.00008 0.00054 0.00013 0.00133 0.00039
52 6D 0 0.00022 -0.00007 -0.00032 0.00037 -0.00022
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00001 0.00008 -0.00004 0.00010 -0.00006
55 6D+2 0.00013 -0.00005 0.00019 -0.00014 0.00026
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.49864 0.49867 -0.49867 -0.49870 0.00014
58 2S 0.00832 0.00844 -0.00820 -0.00844 -0.00052
59 3S -0.00310 -0.00390 0.00363 0.00576 0.00287
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00111 -0.00098 0.00107 0.00099 0.00007
62 4PZ 0.00060 0.00069 -0.00060 -0.00063 0.00007
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00092 0.00153 -0.00131 -0.00173 -0.00162
65 5PZ 0.00008 -0.00054 -0.00013 0.00133 0.00039
66 6D 0 -0.00022 -0.00007 -0.00032 -0.00037 0.00022
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00001 0.00008 -0.00004 -0.00010 0.00006
69 6D+2 -0.00013 -0.00005 0.00019 0.00014 -0.00026
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.49864 0.49867 0.49867 -0.49870 0.00014
72 2S -0.00832 0.00844 0.00820 -0.00844 -0.00052
73 3S 0.00310 -0.00390 -0.00363 0.00576 0.00287
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.00111 0.00098 0.00107 -0.00099 -0.00007
76 4PZ -0.00060 0.00069 0.00060 -0.00063 0.00007
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00092 -0.00153 -0.00131 0.00173 0.00162
79 5PZ -0.00008 -0.00054 0.00013 0.00133 0.00039
80 6D 0 0.00022 -0.00007 0.00032 -0.00037 0.00022
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.00001 -0.00008 -0.00004 0.00010 -0.00006
83 6D+2 0.00013 -0.00005 -0.00019 0.00014 -0.00026
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.00015 0.00000 0.00000 -0.00018
86 2S 0.00000 0.00069 0.00000 0.00046 0.00114
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00026 0.00000 -0.00021 0.00000 0.00000
89 3PZ 0.00000 0.00017 0.00000 0.00006 0.00028
90 8 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00018
91 2S 0.00000 0.00069 0.00000 -0.00046 -0.00114
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00026 0.00000 0.00021 0.00000 0.00000
94 3PZ 0.00000 -0.00017 0.00000 0.00006 0.00028
6 7 8 9 10
(AG)--O (AG)--O (B2U)--O (B1U)--O (B3G)--O
Eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
1 1 C 1S 0.70511 -0.07082 0.00000 -0.11755 0.00000
2 2S 0.01234 0.14216 0.00000 0.23941 0.00000
3 3S -0.00213 0.01780 0.00000 0.11035 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.11250 0.00000 0.23860
6 4PZ -0.00032 -0.07020 0.00000 -0.05542 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.00050 0.00000 0.01760
9 5PZ -0.00117 0.01277 0.00000 -0.02485 0.00000
10 6D 0 0.00022 -0.00183 0.00000 -0.00743 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.02543 0.00000 -0.02747
13 6D+2 -0.00066 -0.01127 0.00000 -0.01897 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.70511 -0.07082 0.00000 0.11755 0.00000
16 2S 0.01234 0.14216 0.00000 -0.23941 0.00000
17 3S -0.00213 0.01780 0.00000 -0.11035 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.11250 0.00000 -0.23860
20 4PZ 0.00032 0.07020 0.00000 -0.05542 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00050 0.00000 -0.01760
23 5PZ 0.00117 -0.01277 0.00000 -0.02485 0.00000
24 6D 0 0.00022 -0.00183 0.00000 0.00743 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.02543 0.00000 -0.02747
27 6D+2 -0.00066 -0.01127 0.00000 0.01897 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.00018 -0.09465 -0.10703 -0.07248 -0.09196
30 2S 0.00029 0.19515 0.22455 0.15394 0.20240
31 3S -0.00092 0.16362 0.18595 0.15363 0.21089
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00005 -0.06048 -0.03136 -0.08185 -0.06488
34 4PZ -0.00010 -0.06249 -0.08684 0.07240 0.09942
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00071 -0.03252 -0.01829 -0.03697 -0.02750
37 5PZ -0.00010 -0.01681 -0.02027 0.01796 0.04576
38 6D 0 -0.00003 0.00927 0.01642 -0.01018 -0.00718
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00014 0.00138 0.00189 -0.00933 -0.01095
41 6D+2 0.00022 -0.00782 -0.00283 -0.01065 -0.00654
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.00018 -0.09465 0.10703 -0.07248 0.09196
44 2S 0.00029 0.19515 -0.22455 0.15394 -0.20240
45 3S -0.00092 0.16362 -0.18595 0.15363 -0.21089
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00005 0.06048 -0.03136 0.08185 -0.06488
48 4PZ -0.00010 -0.06249 0.08684 0.07240 -0.09942
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00071 0.03252 -0.01829 0.03697 -0.02750
51 5PZ -0.00010 -0.01681 0.02027 0.01796 -0.04576
52 6D 0 -0.00003 0.00927 -0.01642 -0.01018 0.00718
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00014 -0.00138 0.00189 0.00933 -0.01095
55 6D+2 0.00022 -0.00782 0.00283 -0.01065 0.00654
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.00018 -0.09465 -0.10703 0.07248 0.09196
58 2S 0.00029 0.19515 0.22455 -0.15394 -0.20240
59 3S -0.00092 0.16362 0.18595 -0.15363 -0.21089
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00005 -0.06048 -0.03136 0.08185 0.06488
62 4PZ 0.00010 0.06249 0.08684 0.07240 0.09942
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00071 -0.03252 -0.01829 0.03697 0.02750
65 5PZ 0.00010 0.01681 0.02027 0.01796 0.04576
66 6D 0 -0.00003 0.00927 0.01642 0.01018 0.00718
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00014 -0.00138 -0.00189 -0.00933 -0.01095
69 6D+2 0.00022 -0.00782 -0.00283 0.01065 0.00654
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00018 -0.09465 0.10703 0.07248 -0.09196
72 2S 0.00029 0.19515 -0.22455 -0.15394 0.20240
73 3S -0.00092 0.16362 -0.18595 -0.15363 0.21089
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00005 0.06048 -0.03136 -0.08185 0.06488
76 4PZ 0.00010 0.06249 -0.08684 0.07240 -0.09942
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.00071 0.03252 -0.01829 -0.03697 0.02750
79 5PZ 0.00010 0.01681 -0.02027 0.01796 -0.04576
80 6D 0 -0.00003 0.00927 -0.01642 0.01018 -0.00718
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00014 0.00138 -0.00189 0.00933 -0.01095
83 6D+2 0.00022 -0.00782 0.00283 0.01065 -0.00654
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00018 0.02416 0.00000 0.07806 0.00000
86 2S 0.00130 -0.00593 0.00000 0.00999 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00517 0.00000 0.00520
89 3PZ 0.00026 -0.00609 0.00000 -0.01275 0.00000
90 8 H 1S -0.00018 0.02416 0.00000 -0.07806 0.00000
91 2S 0.00130 -0.00593 0.00000 -0.00999 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00517 0.00000 -0.00520
94 3PZ -0.00026 0.00609 0.00000 -0.01275 0.00000
11 12 13 14 15
(AG)--O (B2U)--O (AG)--O (B1U)--O (B3U)--O
Eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
1 1 C 1S -0.10699 0.00000 -0.00980 -0.04415 0.00000
2 2S 0.23633 0.00000 0.01289 0.09252 0.00000
3 3S 0.16994 0.00000 0.04349 0.08794 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
5 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
6 4PZ 0.02836 0.00000 0.24925 0.29810 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.11380
8 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
9 5PZ -0.01410 0.00000 0.07397 0.10604 0.00000
10 6D 0 -0.00514 0.00000 -0.00871 0.01659 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02255
12 6D-1 0.00000 -0.01678 0.00000 0.00000 0.00000
13 6D+2 -0.01279 0.00000 0.00442 0.01466 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.10699 0.00000 -0.00980 0.04415 0.00000
16 2S 0.23633 0.00000 0.01289 -0.09252 0.00000
17 3S 0.16994 0.00000 0.04349 -0.08794 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
19 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
20 4PZ -0.02836 0.00000 -0.24925 0.29810 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.11380
22 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
23 5PZ 0.01410 0.00000 -0.07397 0.10604 0.00000
24 6D 0 -0.00514 0.00000 -0.00871 -0.01659 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.02255
26 6D-1 0.00000 0.01678 0.00000 0.00000 0.00000
27 6D+2 -0.01279 0.00000 0.00442 -0.01466 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.03371 -0.00192 -0.02750 0.04337 0.00000
30 2S -0.07649 -0.00131 0.06501 -0.10042 0.00000
31 3S -0.09166 0.01482 0.09630 -0.13204 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
33 4PY -0.11596 -0.15259 0.18828 0.03581 0.00000
34 4PZ 0.17786 0.23527 0.03781 -0.02071 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
36 5PY -0.03420 -0.06202 0.09969 0.00554 0.00000
37 5PZ 0.06286 0.09870 0.02947 -0.00202 0.00000
38 6D 0 -0.01922 -0.01805 0.00869 0.01154 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
40 6D-1 -0.00575 -0.00706 -0.01463 -0.00274 0.00000
41 6D+2 -0.00860 -0.00916 0.01197 0.00422 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
43 4 N 1S 0.03371 0.00192 -0.02750 0.04337 0.00000
44 2S -0.07649 0.00131 0.06501 -0.10042 0.00000
45 3S -0.09166 -0.01482 0.09630 -0.13204 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
47 4PY 0.11596 -0.15259 -0.18828 -0.03581 0.00000
48 4PZ 0.17786 -0.23527 0.03781 -0.02071 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
50 5PY 0.03420 -0.06202 -0.09969 -0.00554 0.00000
51 5PZ 0.06286 -0.09870 0.02947 -0.00202 0.00000
52 6D 0 -0.01922 0.01805 0.00869 0.01154 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
54 6D-1 0.00575 -0.00706 0.01463 0.00274 0.00000
55 6D+2 -0.00860 0.00916 0.01197 0.00422 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
57 5 N 1S 0.03371 -0.00192 -0.02750 -0.04337 0.00000
58 2S -0.07649 -0.00131 0.06501 0.10042 0.00000
59 3S -0.09166 0.01482 0.09630 0.13204 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
61 4PY -0.11596 -0.15259 0.18828 -0.03581 0.00000
62 4PZ -0.17786 -0.23527 -0.03781 -0.02071 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
64 5PY -0.03420 -0.06202 0.09969 -0.00554 0.00000
65 5PZ -0.06286 -0.09870 -0.02947 -0.00202 0.00000
66 6D 0 -0.01922 -0.01805 0.00869 -0.01154 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
68 6D-1 0.00575 0.00706 0.01463 -0.00274 0.00000
69 6D+2 -0.00860 -0.00916 0.01197 -0.00422 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
71 6 N 1S 0.03371 0.00192 -0.02750 -0.04337 0.00000
72 2S -0.07649 0.00131 0.06501 0.10042 0.00000
73 3S -0.09166 -0.01482 0.09630 0.13204 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
75 4PY 0.11596 -0.15259 -0.18828 0.03581 0.00000
76 4PZ -0.17786 0.23527 -0.03781 -0.02071 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
78 5PY 0.03420 -0.06202 -0.09969 0.00554 0.00000
79 5PZ -0.06286 0.09870 -0.02947 -0.00202 0.00000
80 6D 0 -0.01922 0.01805 0.00869 -0.01154 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
82 6D-1 -0.00575 0.00706 -0.01463 0.00274 0.00000
83 6D+2 -0.00860 0.00916 0.01197 -0.00422 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
85 7 H 1S 0.13583 0.00000 0.18909 0.29390 0.00000
86 2S 0.01526 0.00000 0.04136 0.06830 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
88 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
89 3PZ -0.01601 0.00000 -0.01862 -0.02374 0.00000
90 8 H 1S 0.13583 0.00000 0.18909 -0.29390 0.00000
91 2S 0.01526 0.00000 0.04136 -0.06830 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
93 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
94 3PZ 0.01601 0.00000 0.01862 -0.02374 0.00000
16 17 18 19 20
(B2U)--O (B1U)--O (AG)--O (B1G)--O (B2G)--O
Eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
1 1 C 1S 0.00000 0.05701 0.01569 0.00000 0.00000
2 2S 0.00000 -0.15100 -0.03576 0.00000 0.00000
3 3S 0.00000 -0.09827 -0.00384 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.32787
5 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.14070 -0.17035 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.24249
8 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.02802 -0.10964 0.00000 0.00000
10 6D 0 0.00000 -0.01359 -0.03900 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
12 6D-1 0.02627 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 -0.00715 -0.02610 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
15 2 C 1S 0.00000 -0.05701 0.01569 0.00000 0.00000
16 2S 0.00000 0.15100 -0.03576 0.00000 0.00000
17 3S 0.00000 0.09827 -0.00384 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.32787
19 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.14070 0.17035 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.24249
22 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.02802 0.10964 0.00000 0.00000
24 6D 0 0.00000 0.01359 -0.03900 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
26 6D-1 -0.02627 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00715 -0.02610 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
29 3 N 1S -0.02218 -0.05896 -0.03061 0.00000 0.00000
30 2S 0.05516 0.13913 0.06692 0.00000 0.00000
31 3S 0.08391 0.20135 0.11365 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.28642 0.18363
33 4PY 0.25022 0.23955 0.07570 0.00000 0.00000
34 4PZ 0.18714 0.08003 0.25874 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.21970 0.13664
36 5PY 0.17478 0.17361 0.08539 0.00000 0.00000
37 5PZ 0.10238 0.08227 0.15042 0.00000 0.00000
38 6D 0 -0.00565 0.00445 -0.01720 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
40 6D-1 -0.02009 0.00570 -0.01023 0.00000 0.00000
41 6D+2 0.01049 0.01356 0.00145 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
43 4 N 1S 0.02218 -0.05896 -0.03061 0.00000 0.00000
44 2S -0.05516 0.13913 0.06692 0.00000 0.00000
45 3S -0.08391 0.20135 0.11365 0.00000 0.00000
46 4PX 0.00000 0.00000 0.00000 -0.28642 0.18363
47 4PY 0.25022 -0.23955 -0.07570 0.00000 0.00000
48 4PZ -0.18714 0.08003 0.25874 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 -0.21970 0.13664
50 5PY 0.17478 -0.17361 -0.08539 0.00000 0.00000
51 5PZ -0.10238 0.08227 0.15042 0.00000 0.00000
52 6D 0 0.00565 0.00445 -0.01720 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
54 6D-1 -0.02009 -0.00570 0.01023 0.00000 0.00000
55 6D+2 -0.01049 0.01356 0.00145 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
57 5 N 1S -0.02218 0.05896 -0.03061 0.00000 0.00000
58 2S 0.05516 -0.13913 0.06692 0.00000 0.00000
59 3S 0.08391 -0.20135 0.11365 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 0.28642 -0.18363
61 4PY 0.25022 -0.23955 0.07570 0.00000 0.00000
62 4PZ -0.18714 0.08003 -0.25874 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 0.21970 -0.13664
64 5PY 0.17478 -0.17361 0.08539 0.00000 0.00000
65 5PZ -0.10238 0.08227 -0.15042 0.00000 0.00000
66 6D 0 -0.00565 -0.00445 -0.01720 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
68 6D-1 0.02009 0.00570 0.01023 0.00000 0.00000
69 6D+2 0.01049 -0.01356 0.00145 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
71 6 N 1S 0.02218 0.05896 -0.03061 0.00000 0.00000
72 2S -0.05516 -0.13913 0.06692 0.00000 0.00000
73 3S -0.08391 -0.20135 0.11365 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00000 -0.28642 -0.18363
75 4PY 0.25022 0.23955 -0.07570 0.00000 0.00000
76 4PZ 0.18714 0.08003 -0.25874 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 -0.21970 -0.13664
78 5PY 0.17478 0.17361 -0.08539 0.00000 0.00000
79 5PZ 0.10238 0.08227 -0.15042 0.00000 0.00000
80 6D 0 0.00565 -0.00445 -0.01720 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
82 6D-1 0.02009 -0.00570 -0.01023 0.00000 0.00000
83 6D+2 -0.01049 -0.01356 0.00145 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
85 7 H 1S 0.00000 0.01184 -0.21082 0.00000 0.00000
86 2S 0.00000 0.02665 -0.06717 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.01089
88 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 -0.00068 0.01103 0.00000 0.00000
90 8 H 1S 0.00000 -0.01184 -0.21082 0.00000 0.00000
91 2S 0.00000 -0.02665 -0.06717 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.01089
93 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 -0.00068 -0.01103 0.00000 0.00000
21 22 23 24 25
(B3G)--O (AU)--V (B3U)--V (B1U)--V (AG)--V
Eigenvalues -- -0.41619 0.03523 0.08577 0.20498 0.20513
1 1 C 1S 0.00000 0.00000 0.00000 0.04621 0.05947
2 2S 0.00000 0.00000 0.00000 -0.06812 -0.08370
3 3S 0.00000 0.00000 0.00000 -0.81920 -1.02175
4 4PX 0.00000 0.00000 0.34789 0.00000 0.00000
5 4PY -0.22827 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.17785 -0.16511
7 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
8 5PY 0.01771 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -1.13005 -0.79644
10 6D 0 0.00000 0.00000 0.00000 -0.00248 -0.01311
11 6D+1 0.00000 0.00000 0.00919 0.00000 0.00000
12 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.00789 0.00075
14 6D-2 0.00000 0.05303 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.04621 0.05947
16 2S 0.00000 0.00000 0.00000 0.06812 -0.08370
17 3S 0.00000 0.00000 0.00000 0.81920 -1.02175
18 4PX 0.00000 0.00000 0.34789 0.00000 0.00000
19 4PY 0.22827 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 -0.17785 0.16511
21 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
22 5PY -0.01771 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 -1.13005 0.79644
24 6D 0 0.00000 0.00000 0.00000 0.00248 -0.01311
25 6D+1 0.00000 0.00000 -0.00919 0.00000 0.00000
26 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00789 0.00075
28 6D-2 0.00000 -0.05303 0.00000 0.00000 0.00000
29 3 N 1S -0.04057 0.00000 0.00000 -0.00301 0.00520
30 2S 0.09883 0.00000 0.00000 0.04260 -0.00246
31 3S 0.16038 0.00000 0.00000 -0.27530 -0.08966
32 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
33 4PY 0.29445 0.00000 0.00000 -0.02951 -0.01051
34 4PZ 0.04214 0.00000 0.00000 -0.04051 0.02833
35 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
36 5PY 0.24632 0.00000 0.00000 0.06978 0.07226
37 5PZ 0.02276 0.00000 0.00000 0.09778 0.10637
38 6D 0 0.00396 0.00000 0.00000 -0.01159 -0.00546
39 6D+1 0.00000 0.01087 0.02747 0.00000 0.00000
40 6D-1 0.01086 0.00000 0.00000 0.00474 0.00937
41 6D+2 0.01353 0.00000 0.00000 0.00101 0.00248
42 6D-2 0.00000 -0.01326 -0.01194 0.00000 0.00000
43 4 N 1S 0.04057 0.00000 0.00000 -0.00301 0.00520
44 2S -0.09883 0.00000 0.00000 0.04260 -0.00246
45 3S -0.16038 0.00000 0.00000 -0.27530 -0.08966
46 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
47 4PY 0.29445 0.00000 0.00000 0.02951 0.01051
48 4PZ -0.04214 0.00000 0.00000 -0.04051 0.02833
49 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
50 5PY 0.24632 0.00000 0.00000 -0.06978 -0.07226
51 5PZ -0.02276 0.00000 0.00000 0.09778 0.10637
52 6D 0 -0.00396 0.00000 0.00000 -0.01159 -0.00546
53 6D+1 0.00000 -0.01087 0.02747 0.00000 0.00000
54 6D-1 0.01086 0.00000 0.00000 -0.00474 -0.00937
55 6D+2 -0.01353 0.00000 0.00000 0.00101 0.00248
56 6D-2 0.00000 -0.01326 0.01194 0.00000 0.00000
57 5 N 1S 0.04057 0.00000 0.00000 0.00301 0.00520
58 2S -0.09883 0.00000 0.00000 -0.04260 -0.00246
59 3S -0.16038 0.00000 0.00000 0.27530 -0.08966
60 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
61 4PY -0.29445 0.00000 0.00000 0.02951 -0.01051
62 4PZ 0.04214 0.00000 0.00000 -0.04051 -0.02833
63 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
64 5PY -0.24632 0.00000 0.00000 -0.06978 0.07226
65 5PZ 0.02276 0.00000 0.00000 0.09778 -0.10637
66 6D 0 -0.00396 0.00000 0.00000 0.01159 -0.00546
67 6D+1 0.00000 0.01087 -0.02747 0.00000 0.00000
68 6D-1 0.01086 0.00000 0.00000 0.00474 -0.00937
69 6D+2 -0.01353 0.00000 0.00000 -0.00101 0.00248
70 6D-2 0.00000 0.01326 -0.01194 0.00000 0.00000
71 6 N 1S -0.04057 0.00000 0.00000 0.00301 0.00520
72 2S 0.09883 0.00000 0.00000 -0.04260 -0.00246
73 3S 0.16038 0.00000 0.00000 0.27530 -0.08966
74 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
75 4PY -0.29445 0.00000 0.00000 -0.02951 0.01051
76 4PZ -0.04214 0.00000 0.00000 -0.04051 -0.02833
77 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
78 5PY -0.24632 0.00000 0.00000 0.06978 -0.07226
79 5PZ -0.02276 0.00000 0.00000 0.09778 -0.10637
80 6D 0 0.00396 0.00000 0.00000 0.01159 -0.00546
81 6D+1 0.00000 -0.01087 -0.02747 0.00000 0.00000
82 6D-1 0.01086 0.00000 0.00000 -0.00474 0.00937
83 6D+2 0.01353 0.00000 0.00000 -0.00101 0.00248
84 6D-2 0.00000 0.01326 0.01194 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.03799 0.01039
86 2S 0.00000 0.00000 0.00000 1.79984 1.62967
87 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
88 3PY -0.00917 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 -0.01612 -0.01832
90 8 H 1S 0.00000 0.00000 0.00000 -0.03799 0.01039
91 2S 0.00000 0.00000 0.00000 -1.79984 1.62967
92 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
93 3PY 0.00917 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.01612 0.01832
26 27 28 29 30
(B2G)--V (B3G)--V (AG)--V (B2U)--V (B1U)--V
Eigenvalues -- 0.29366 0.32588 0.35353 0.43327 0.48268
1 1 C 1S 0.00000 0.00000 -0.07160 0.00000 0.00830
2 2S 0.00000 0.00000 -0.02450 0.00000 -0.01374
3 3S 0.00000 0.00000 1.94305 0.00000 -0.67089
4 4PX 0.24853 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.12504 0.00000 0.05231 0.00000
6 4PZ 0.00000 0.00000 -0.07954 0.00000 0.06709
7 5PX 0.60160 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.46633 0.00000 2.09888 0.00000
9 5PZ 0.00000 0.00000 -0.93988 0.00000 -0.28409
10 6D 0 0.00000 0.00000 -0.00598 0.00000 -0.07309
11 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.01583 0.00000 -0.02986 0.00000
13 6D+2 0.00000 0.00000 0.01323 0.00000 -0.04733
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.07160 0.00000 -0.00830
16 2S 0.00000 0.00000 -0.02450 0.00000 0.01374
17 3S 0.00000 0.00000 1.94305 0.00000 0.67089
18 4PX -0.24853 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.12504 0.00000 0.05231 0.00000
20 4PZ 0.00000 0.00000 0.07954 0.00000 0.06709
21 5PX -0.60160 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.46633 0.00000 2.09888 0.00000
23 5PZ 0.00000 0.00000 0.93988 0.00000 -0.28409
24 6D 0 0.00000 0.00000 -0.00598 0.00000 0.07309
25 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.01583 0.00000 0.02986 0.00000
27 6D+2 0.00000 0.00000 0.01323 0.00000 0.04733
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 0.07720 0.06149 0.05086 0.05269
30 2S 0.00000 -0.09738 -0.09609 -0.02505 -0.08165
31 3S 0.00000 -1.28112 -1.01451 -1.45308 -0.97689
32 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.04529 0.13865 -0.00339 -0.10192
34 4PZ 0.00000 0.11305 -0.04269 -0.13851 0.26910
35 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.38616 0.62501 0.35899 -0.15801
37 5PZ 0.00000 -0.01571 -0.15291 -0.44617 0.99226
38 6D 0 0.00000 0.02669 -0.01773 0.01505 0.01884
39 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.00040 0.00275 0.01932 -0.01216
41 6D+2 0.00000 0.01044 0.01746 0.01827 0.00513
42 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
43 4 N 1S 0.00000 -0.07720 0.06149 -0.05086 0.05269
44 2S 0.00000 0.09738 -0.09609 0.02505 -0.08165
45 3S 0.00000 1.28112 -1.01451 1.45308 -0.97689
46 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.04529 -0.13865 -0.00339 0.10192
48 4PZ 0.00000 -0.11305 -0.04269 0.13851 0.26910
49 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.38616 -0.62501 0.35899 0.15801
51 5PZ 0.00000 0.01571 -0.15291 0.44617 0.99226
52 6D 0 0.00000 -0.02669 -0.01773 -0.01505 0.01884
53 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 -0.00040 -0.00275 0.01932 0.01216
55 6D+2 0.00000 -0.01044 0.01746 -0.01827 0.00513
56 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.07720 0.06149 0.05086 -0.05269
58 2S 0.00000 0.09738 -0.09609 -0.02505 0.08165
59 3S 0.00000 1.28112 -1.01451 -1.45308 0.97689
60 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.04529 0.13865 -0.00339 0.10192
62 4PZ 0.00000 0.11305 0.04269 0.13851 0.26910
63 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.38616 0.62501 0.35899 0.15801
65 5PZ 0.00000 -0.01571 0.15291 0.44617 0.99226
66 6D 0 0.00000 -0.02669 -0.01773 0.01505 -0.01884
67 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.00040 -0.00275 -0.01932 -0.01216
69 6D+2 0.00000 -0.01044 0.01746 0.01827 -0.00513
70 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.07720 0.06149 -0.05086 -0.05269
72 2S 0.00000 -0.09738 -0.09609 0.02505 0.08165
73 3S 0.00000 -1.28112 -1.01451 1.45308 0.97689
74 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.04529 -0.13865 -0.00339 -0.10192
76 4PZ 0.00000 -0.11305 0.04269 -0.13851 0.26910
77 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.38616 -0.62501 0.35899 -0.15801
79 5PZ 0.00000 0.01571 0.15291 -0.44617 0.99226
80 6D 0 0.00000 0.02669 -0.01773 -0.01505 -0.01884
81 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.00040 0.00275 -0.01932 0.01216
83 6D+2 0.00000 0.01044 0.01746 -0.01827 -0.00513
84 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 -0.04389 0.00000 -0.24006
86 2S 0.00000 0.00000 0.07498 0.00000 0.44252
87 3PX 0.02459 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.01183 0.00000 0.01227 0.00000
89 3PZ 0.00000 0.00000 0.00070 0.00000 -0.04172
90 8 H 1S 0.00000 0.00000 -0.04389 0.00000 0.24006
91 2S 0.00000 0.00000 0.07498 0.00000 -0.44252
92 3PX -0.02459 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.01183 0.00000 0.01227 0.00000
94 3PZ 0.00000 0.00000 -0.00070 0.00000 -0.04172
31 32 33 34 35
(B1U)--V (B3G)--V (B3U)--V (B2G)--V (AG)--V
Eigenvalues -- 0.51321 0.60619 0.64646 0.68436 0.69138
1 1 C 1S -0.09670 0.00000 0.00000 0.00000 0.00290
2 2S -0.12621 0.00000 0.00000 0.00000 -0.53057
3 3S 2.94323 0.00000 0.00000 0.00000 0.76248
4 4PX 0.00000 0.00000 -0.69156 -0.71006 0.00000
5 4PY 0.00000 -0.16052 0.00000 0.00000 0.00000
6 4PZ -0.03581 0.00000 0.00000 0.00000 0.44964
7 5PX 0.00000 0.00000 0.79033 0.91869 0.00000
8 5PY 0.00000 2.31136 0.00000 0.00000 0.00000
9 5PZ -1.89408 0.00000 0.00000 0.00000 -0.55047
10 6D 0 -0.03701 0.00000 0.00000 0.00000 -0.19760
11 6D+1 0.00000 0.00000 0.02186 0.06792 0.00000
12 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
13 6D+2 0.00935 0.00000 0.00000 0.00000 -0.03786
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.09670 0.00000 0.00000 0.00000 0.00290
16 2S 0.12621 0.00000 0.00000 0.00000 -0.53057
17 3S -2.94323 0.00000 0.00000 0.00000 0.76248
18 4PX 0.00000 0.00000 -0.69156 0.71006 0.00000
19 4PY 0.00000 0.16052 0.00000 0.00000 0.00000
20 4PZ -0.03581 0.00000 0.00000 0.00000 -0.44964
21 5PX 0.00000 0.00000 0.79033 -0.91869 0.00000
22 5PY 0.00000 -2.31136 0.00000 0.00000 0.00000
23 5PZ -1.89408 0.00000 0.00000 0.00000 0.55047
24 6D 0 0.03701 0.00000 0.00000 0.00000 -0.19760
25 6D+1 0.00000 0.00000 -0.02186 0.06792 0.00000
26 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
27 6D+2 -0.00935 0.00000 0.00000 0.00000 -0.03786
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.06716 -0.02959 0.00000 0.00000 0.00326
30 2S -0.05402 0.11673 0.00000 0.00000 0.03234
31 3S -1.73607 -0.16685 0.00000 0.00000 -0.35119
32 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
33 4PY 0.14094 -0.10001 0.00000 0.00000 -0.12819
34 4PZ -0.06266 -0.29871 0.00000 0.00000 -0.09016
35 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
36 5PY 0.96660 0.51717 0.00000 0.00000 0.12924
37 5PZ 0.09435 -1.44811 0.00000 0.00000 0.12834
38 6D 0 -0.01336 -0.01545 0.00000 0.00000 0.02881
39 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
40 6D-1 0.00660 0.03085 0.00000 0.00000 0.03628
41 6D+2 0.02732 0.02854 0.00000 0.00000 0.07857
42 6D-2 0.00000 0.00000 0.03342 0.04406 0.00000
43 4 N 1S 0.06716 0.02959 0.00000 0.00000 0.00326
44 2S -0.05402 -0.11673 0.00000 0.00000 0.03234
45 3S -1.73607 0.16685 0.00000 0.00000 -0.35119
46 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
47 4PY -0.14094 -0.10001 0.00000 0.00000 0.12819
48 4PZ -0.06266 0.29871 0.00000 0.00000 -0.09016
49 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
50 5PY -0.96660 0.51717 0.00000 0.00000 -0.12924
51 5PZ 0.09435 1.44811 0.00000 0.00000 0.12834
52 6D 0 -0.01336 0.01545 0.00000 0.00000 0.02881
53 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
54 6D-1 -0.00660 0.03085 0.00000 0.00000 -0.03628
55 6D+2 0.02732 -0.02854 0.00000 0.00000 0.07857
56 6D-2 0.00000 0.00000 -0.03342 -0.04406 0.00000
57 5 N 1S -0.06716 0.02959 0.00000 0.00000 0.00326
58 2S 0.05402 -0.11673 0.00000 0.00000 0.03234
59 3S 1.73607 0.16685 0.00000 0.00000 -0.35119
60 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
61 4PY -0.14094 0.10001 0.00000 0.00000 -0.12819
62 4PZ -0.06266 -0.29871 0.00000 0.00000 0.09016
63 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
64 5PY -0.96660 -0.51717 0.00000 0.00000 0.12924
65 5PZ 0.09435 -1.44811 0.00000 0.00000 -0.12834
66 6D 0 0.01336 0.01545 0.00000 0.00000 0.02881
67 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
68 6D-1 0.00660 0.03085 0.00000 0.00000 -0.03628
69 6D+2 -0.02732 -0.02854 0.00000 0.00000 0.07857
70 6D-2 0.00000 0.00000 0.03342 -0.04406 0.00000
71 6 N 1S -0.06716 -0.02959 0.00000 0.00000 0.00326
72 2S 0.05402 0.11673 0.00000 0.00000 0.03234
73 3S 1.73607 -0.16685 0.00000 0.00000 -0.35119
74 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
75 4PY 0.14094 0.10001 0.00000 0.00000 0.12819
76 4PZ -0.06266 0.29871 0.00000 0.00000 0.09016
77 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
78 5PY 0.96660 -0.51717 0.00000 0.00000 -0.12924
79 5PZ 0.09435 1.44811 0.00000 0.00000 -0.12834
80 6D 0 0.01336 -0.01545 0.00000 0.00000 0.02881
81 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
82 6D-1 -0.00660 0.03085 0.00000 0.00000 0.03628
83 6D+2 -0.02732 0.02854 0.00000 0.00000 0.07857
84 6D-2 0.00000 0.00000 -0.03342 0.04406 0.00000
85 7 H 1S -0.27033 0.00000 0.00000 0.00000 -0.37196
86 2S 0.60149 0.00000 0.00000 0.00000 0.37415
87 3PX 0.00000 0.00000 -0.03089 -0.01252 0.00000
88 3PY 0.00000 -0.02309 0.00000 0.00000 0.00000
89 3PZ -0.02365 0.00000 0.00000 0.00000 -0.12290
90 8 H 1S 0.27033 0.00000 0.00000 0.00000 -0.37196
91 2S -0.60149 0.00000 0.00000 0.00000 0.37415
92 3PX 0.00000 0.00000 -0.03089 0.01252 0.00000
93 3PY 0.00000 0.02309 0.00000 0.00000 0.00000
94 3PZ -0.02365 0.00000 0.00000 0.00000 0.12290
36 37 38 39 40
(B2U)--V (AG)--V (B1U)--V (B2U)--V (B3G)--V
Eigenvalues -- 0.69270 0.72478 0.83202 0.87211 0.89848
1 1 C 1S 0.00000 0.05576 -0.00097 0.00000 0.00000
2 2S 0.00000 -0.54767 -0.14563 0.00000 0.00000
3 3S 0.00000 0.62480 -0.39393 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.68431 0.00000 0.00000 0.17972 -0.51438
6 4PZ 0.00000 0.20885 0.61190 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.53755 0.00000 0.00000 0.44508 -0.13888
9 5PZ 0.00000 -0.57279 -0.89197 0.00000 0.00000
10 6D 0 0.00000 0.16792 -0.23198 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.14503 0.00000 0.00000 -0.21358 -0.23806
13 6D+2 0.00000 -0.09553 -0.05813 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.05576 0.00097 0.00000 0.00000
16 2S 0.00000 -0.54767 0.14563 0.00000 0.00000
17 3S 0.00000 0.62480 0.39393 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.68431 0.00000 0.00000 0.17972 0.51438
20 4PZ 0.00000 -0.20885 0.61190 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.53755 0.00000 0.00000 0.44508 0.13888
23 5PZ 0.00000 0.57279 -0.89197 0.00000 0.00000
24 6D 0 0.00000 0.16792 0.23198 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.14503 0.00000 0.00000 0.21358 -0.23806
27 6D+2 0.00000 -0.09553 0.05813 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.02429 -0.00921 -0.04738 0.02047 0.00782
30 2S -0.02139 -0.02694 0.14587 -0.21515 0.05376
31 3S 0.08242 -0.15391 0.39667 -0.35847 -0.73658
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.10841 -0.06849 -0.03602 -0.30334 -0.31684
34 4PZ -0.10986 0.14531 -0.07408 0.11894 0.17728
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.08389 0.13771 -0.24792 0.56968 0.13911
37 5PZ -0.04589 0.06725 -0.49895 -0.37180 0.82082
38 6D 0 0.01044 -0.01269 0.00894 -0.05845 0.00106
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.09599 0.07469 0.00556 0.03905 0.03470
41 6D+2 -0.05200 0.03488 0.04750 -0.00688 0.04093
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.02429 -0.00921 -0.04738 -0.02047 -0.00782
44 2S 0.02139 -0.02694 0.14587 0.21515 -0.05376
45 3S -0.08242 -0.15391 0.39667 0.35847 0.73658
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.10841 0.06849 0.03602 -0.30334 -0.31684
48 4PZ 0.10986 0.14531 -0.07408 -0.11894 -0.17728
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.08389 -0.13771 0.24792 0.56968 0.13911
51 5PZ 0.04589 0.06725 -0.49895 0.37180 -0.82082
52 6D 0 -0.01044 -0.01269 0.00894 0.05845 -0.00106
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.09599 -0.07469 -0.00556 0.03905 0.03470
55 6D+2 0.05200 0.03488 0.04750 0.00688 -0.04093
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.02429 -0.00921 0.04738 0.02047 -0.00782
58 2S -0.02139 -0.02694 -0.14587 -0.21515 -0.05376
59 3S 0.08242 -0.15391 -0.39667 -0.35847 0.73658
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.10841 -0.06849 0.03602 -0.30334 0.31684
62 4PZ 0.10986 -0.14531 -0.07408 -0.11894 0.17728
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.08389 0.13771 0.24792 0.56968 -0.13911
65 5PZ 0.04589 -0.06725 -0.49895 0.37180 0.82082
66 6D 0 0.01044 -0.01269 -0.00894 -0.05845 -0.00106
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.09599 -0.07469 0.00556 -0.03905 0.03470
69 6D+2 -0.05200 0.03488 -0.04750 -0.00688 -0.04093
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.02429 -0.00921 0.04738 -0.02047 0.00782
72 2S 0.02139 -0.02694 -0.14587 0.21515 0.05376
73 3S -0.08242 -0.15391 -0.39667 0.35847 -0.73658
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.10841 0.06849 -0.03602 -0.30334 0.31684
76 4PZ -0.10986 -0.14531 -0.07408 0.11894 -0.17728
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.08389 -0.13771 -0.24792 0.56968 -0.13911
79 5PZ -0.04589 -0.06725 -0.49895 -0.37180 -0.82082
80 6D 0 -0.01044 -0.01269 -0.00894 0.05845 0.00106
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.09599 0.07469 -0.00556 -0.03905 0.03470
83 6D+2 0.05200 0.03488 -0.04750 0.00688 0.04093
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.54557 -0.23272 0.00000 0.00000
86 2S 0.00000 -0.37068 1.03656 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.06170 0.00000 0.00000 -0.05363 -0.07461
89 3PZ 0.00000 0.11093 -0.18672 0.00000 0.00000
90 8 H 1S 0.00000 0.54557 0.23272 0.00000 0.00000
91 2S 0.00000 -0.37068 -1.03656 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.06170 0.00000 0.00000 -0.05363 0.07461
94 3PZ 0.00000 -0.11093 -0.18672 0.00000 0.00000
41 42 43 44 45
(B1U)--V (AG)--V (AG)--V (B1U)--V (B1G)--V
Eigenvalues -- 0.91353 0.91401 0.96359 0.97374 0.97798
1 1 C 1S 0.02603 -0.02683 -0.01685 -0.01595 0.00000
2 2S -0.89406 -0.50330 -0.71408 -0.70314 0.00000
3 3S 2.38370 -0.18939 2.34125 0.76109 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.03461 -0.08321 -0.46066 -0.24377 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.02437 0.83347 1.23299 2.18912 0.00000
10 6D 0 0.09225 0.07511 0.13013 -0.15727 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 -0.07093 0.20943 -0.00989 0.06883 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.14403
15 2 C 1S -0.02603 -0.02683 -0.01685 0.01595 0.00000
16 2S 0.89406 -0.50330 -0.71408 0.70314 0.00000
17 3S -2.38370 -0.18939 2.34125 -0.76109 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.03461 0.08321 0.46066 -0.24377 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ -0.02437 -0.83347 -1.23299 2.18912 0.00000
24 6D 0 -0.09225 0.07511 0.13013 0.15727 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 0.07093 0.20943 -0.00989 -0.06883 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.14403
29 3 N 1S -0.00407 -0.01705 0.01033 -0.02434 0.00000
30 2S 0.11402 -0.00691 -0.06968 -0.04818 0.00000
31 3S -0.92887 0.55981 -0.10163 1.37367 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.48489
33 4PY -0.33697 0.40290 -0.19237 0.21279 0.00000
34 4PZ -0.18794 -0.00390 -0.11858 0.17983 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.49556
36 5PY 0.53430 -0.68336 0.22353 -0.63493 0.00000
37 5PZ 0.27358 0.14562 -0.08978 -1.06075 0.00000
38 6D 0 -0.04141 0.00725 0.00970 0.04669 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.04404
40 6D-1 0.01187 -0.01594 0.03351 0.01678 0.00000
41 6D+2 0.06101 -0.01095 0.00112 0.01887 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
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73 3S 0.92887 0.55981 -0.10163 -1.37367 0.00000
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78 5PY 0.53430 0.68336 -0.22353 -0.63493 0.00000
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82 6D-1 -0.01187 -0.01594 0.03351 -0.01678 0.00000
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(B3G)--V (B3U)--V (AU)--V (AG)--V (B1U)--V
Eigenvalues -- 1.02637 1.03564 1.06904 1.09392 1.09639
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58 2S 0.07521 0.00000 0.00000 0.24833 0.00851
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62 4PZ -0.19941 0.00000 0.00000 -0.30339 0.36784
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71 6 N 1S 0.03647 0.00000 0.00000 -0.01168 -0.02003
72 2S -0.07521 0.00000 0.00000 0.24833 0.00851
73 3S -0.55005 0.00000 0.00000 -0.82417 0.79266
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75 4PY 0.20800 0.00000 0.00000 -0.00446 -0.12080
76 4PZ 0.19941 0.00000 0.00000 -0.30339 0.36784
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78 5PY -0.90702 0.00000 0.00000 -0.12388 1.02405
79 5PZ -0.72808 0.00000 0.00000 0.81447 -0.85076
80 6D 0 -0.04480 0.00000 0.00000 -0.04720 -0.06507
81 6D+1 0.00000 -0.02475 0.00040 0.00000 0.00000
82 6D-1 -0.01869 0.00000 0.00000 -0.04071 -0.02063
83 6D+2 -0.04180 0.00000 0.00000 0.08116 -0.05454
84 6D-2 0.00000 0.00094 -0.01953 0.00000 0.00000
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51 52 53 54 55
(B2U)--V (B3U)--V (B2G)--V (B1G)--V (B2G)--V
Eigenvalues -- 1.13872 1.16099 1.17680 1.27904 1.29213
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69 6D+2 0.08406 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.11549 -0.02251 -0.10063 0.07140
71 6 N 1S 0.00569 0.00000 0.00000 0.00000 0.00000
72 2S 0.13958 0.00000 0.00000 0.00000 0.00000
73 3S 0.51995 0.00000 0.00000 0.00000 0.00000
74 4PX 0.00000 -0.09768 0.50299 0.11147 -0.00248
75 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
76 4PZ 0.34598 0.00000 0.00000 0.00000 0.00000
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78 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
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81 6D+1 0.00000 -0.04936 -0.00454 0.16778 -0.03487
82 6D-1 0.07803 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
(B3G)--V (B1U)--V (AU)--V (B2U)--V (AG)--V
Eigenvalues -- 1.35012 1.38233 1.47488 1.54369 1.57601
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83 6D+2 -0.00716 0.05350 0.00000 -0.09521 0.00523
84 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
85 7 H 1S 0.00000 -0.69141 0.00000 0.00000 -0.74153
86 2S 0.00000 -0.85897 0.00000 0.00000 -0.53665
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.13836 0.00000 0.00000 -0.12119 0.00000
89 3PZ 0.00000 -0.04524 0.00000 0.00000 -0.12366
90 8 H 1S 0.00000 0.69141 0.00000 0.00000 -0.74153
91 2S 0.00000 0.85897 0.00000 0.00000 -0.53665
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.13836 0.00000 0.00000 -0.12119 0.00000
94 3PZ 0.00000 -0.04524 0.00000 0.00000 0.12366
61 62 63 64 65
(AG)--V (B3G)--V (B3U)--V (B2U)--V (B1G)--V
Eigenvalues -- 1.62225 1.66383 1.69047 1.72519 1.78833
1 1 C 1S -0.03655 0.00000 0.00000 0.00000 0.00000
2 2S -0.33077 0.00000 0.00000 0.00000 0.00000
3 3S 2.60913 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.01455 0.00000 0.00000
5 4PY 0.00000 -0.14823 0.00000 0.17146 0.00000
6 4PZ 0.01189 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.10546 0.00000 0.00000
8 5PY 0.00000 -0.86275 0.00000 1.09600 0.00000
9 5PZ -0.23400 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.30984 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 -0.15208 0.00000 0.00000
12 6D-1 0.00000 0.25716 0.00000 -0.36586 0.00000
13 6D+2 -0.42463 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
15 2 C 1S -0.03655 0.00000 0.00000 0.00000 0.00000
16 2S -0.33077 0.00000 0.00000 0.00000 0.00000
17 3S 2.60913 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.01455 0.00000 0.00000
19 4PY 0.00000 0.14823 0.00000 0.17146 0.00000
20 4PZ -0.01189 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 -0.10546 0.00000 0.00000
22 5PY 0.00000 0.86275 0.00000 1.09600 0.00000
23 5PZ 0.23400 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.30984 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.15208 0.00000 0.00000
26 6D-1 0.00000 0.25716 0.00000 0.36586 0.00000
27 6D+2 -0.42463 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
29 3 N 1S 0.01956 -0.02550 0.00000 0.01939 0.00000
30 2S 0.47723 -0.84662 0.00000 0.06417 0.00000
31 3S -1.52127 2.33134 0.00000 -0.84245 0.00000
32 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
33 4PY 0.07554 0.01198 0.00000 0.20444 0.00000
34 4PZ 0.06388 -0.17411 0.00000 -0.14470 0.00000
35 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
36 5PY 0.52830 -0.65407 0.00000 0.08729 0.00000
37 5PZ -0.34859 -0.11208 0.00000 -0.06002 0.00000
38 6D 0 0.11893 0.00894 0.00000 0.01661 0.00000
39 6D+1 0.00000 0.00000 -0.36723 0.00000 0.33071
40 6D-1 0.09541 -0.02117 0.00000 -0.09220 0.00000
41 6D+2 -0.18625 0.12426 0.00000 0.02209 0.00000
42 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
43 4 N 1S 0.01956 0.02550 0.00000 -0.01939 0.00000
44 2S 0.47723 0.84662 0.00000 -0.06417 0.00000
45 3S -1.52127 -2.33134 0.00000 0.84245 0.00000
46 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
47 4PY -0.07554 0.01198 0.00000 0.20444 0.00000
48 4PZ 0.06388 0.17411 0.00000 0.14470 0.00000
49 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
50 5PY -0.52830 -0.65407 0.00000 0.08729 0.00000
51 5PZ -0.34859 0.11208 0.00000 0.06002 0.00000
52 6D 0 0.11893 -0.00894 0.00000 -0.01661 0.00000
53 6D+1 0.00000 0.00000 -0.36723 0.00000 -0.33071
54 6D-1 -0.09541 -0.02117 0.00000 -0.09220 0.00000
55 6D+2 -0.18625 -0.12426 0.00000 -0.02209 0.00000
56 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
57 5 N 1S 0.01956 0.02550 0.00000 0.01939 0.00000
58 2S 0.47723 0.84662 0.00000 0.06417 0.00000
59 3S -1.52127 -2.33134 0.00000 -0.84245 0.00000
60 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
61 4PY 0.07554 -0.01198 0.00000 0.20444 0.00000
62 4PZ -0.06388 -0.17411 0.00000 0.14470 0.00000
63 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
64 5PY 0.52830 0.65407 0.00000 0.08729 0.00000
65 5PZ 0.34859 -0.11208 0.00000 0.06002 0.00000
66 6D 0 0.11893 -0.00894 0.00000 0.01661 0.00000
67 6D+1 0.00000 0.00000 0.36723 0.00000 -0.33071
68 6D-1 -0.09541 -0.02117 0.00000 0.09220 0.00000
69 6D+2 -0.18625 -0.12426 0.00000 0.02209 0.00000
70 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
71 6 N 1S 0.01956 -0.02550 0.00000 -0.01939 0.00000
72 2S 0.47723 -0.84662 0.00000 -0.06417 0.00000
73 3S -1.52127 2.33134 0.00000 0.84245 0.00000
74 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
75 4PY -0.07554 -0.01198 0.00000 0.20444 0.00000
76 4PZ -0.06388 0.17411 0.00000 -0.14470 0.00000
77 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
78 5PY -0.52830 0.65407 0.00000 0.08729 0.00000
79 5PZ 0.34859 0.11208 0.00000 -0.06002 0.00000
80 6D 0 0.11893 0.00894 0.00000 -0.01661 0.00000
81 6D+1 0.00000 0.00000 0.36723 0.00000 0.33071
82 6D-1 0.09541 -0.02117 0.00000 0.09220 0.00000
83 6D+2 -0.18625 0.12426 0.00000 -0.02209 0.00000
84 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
85 7 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
86 2S -0.11077 0.00000 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
88 3PY 0.00000 -0.33390 0.00000 -0.60372 0.00000
89 3PZ -0.04469 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
91 2S -0.11077 0.00000 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
93 3PY 0.00000 0.33390 0.00000 -0.60372 0.00000
94 3PZ 0.04469 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
(B3G)--V (B2U)--V (AG)--V (B1U)--V (B2G)--V
Eigenvalues -- 1.79688 1.86355 1.89485 1.89884 1.97973
1 1 C 1S 0.00000 0.00000 0.03485 -0.05659 0.00000
2 2S 0.00000 0.00000 0.17890 -0.60571 0.00000
3 3S 0.00000 0.00000 -0.25266 3.32296 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.16154
5 4PY -0.29037 0.21727 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.07140 -0.06939 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.34951
8 5PY -1.09590 0.15875 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.20031 -2.03309 0.00000
10 6D 0 0.00000 0.00000 0.01222 0.46934 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
12 6D-1 0.43932 -0.32319 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.61793 -0.42261 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.03485 0.05659 0.00000
16 2S 0.00000 0.00000 0.17890 0.60571 0.00000
17 3S 0.00000 0.00000 -0.25266 -3.32296 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.16154
19 4PY 0.29037 0.21727 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.07140 -0.06939 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.34951
22 5PY 1.09590 0.15875 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.20031 -2.03309 0.00000
24 6D 0 0.00000 0.00000 0.01222 -0.46934 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
26 6D-1 0.43932 0.32319 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.61793 0.42261 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.03593 0.00483 -0.00974 0.03789 0.00000
30 2S -0.29318 -0.15069 0.43987 0.63004 0.00000
31 3S 2.00025 -0.05672 -0.09968 -3.15056 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.11751
33 4PY -0.31240 0.33247 -0.20282 0.14319 0.00000
34 4PZ 0.06565 -0.06593 0.12187 0.08538 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.29624
36 5PY -0.06786 -0.12529 0.07721 0.72366 0.00000
37 5PZ -0.45888 -0.03051 -0.05668 0.49839 0.00000
38 6D 0 0.02579 -0.11170 -0.09430 0.02127 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
40 6D-1 -0.00422 0.27096 0.19572 0.08611 0.00000
41 6D+2 0.03362 -0.21565 -0.11566 -0.09548 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
43 4 N 1S 0.03593 -0.00483 -0.00974 0.03789 0.00000
44 2S 0.29318 0.15069 0.43987 0.63004 0.00000
45 3S -2.00025 0.05672 -0.09968 -3.15056 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 -0.11751
47 4PY -0.31240 0.33247 0.20282 -0.14319 0.00000
48 4PZ -0.06565 0.06593 0.12187 0.08538 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 0.29624
50 5PY -0.06786 -0.12529 -0.07721 -0.72366 0.00000
51 5PZ 0.45888 0.03051 -0.05668 0.49839 0.00000
52 6D 0 -0.02579 0.11170 -0.09430 0.02127 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
54 6D-1 -0.00422 0.27096 -0.19572 -0.08611 0.00000
55 6D+2 -0.03362 0.21565 -0.11566 -0.09548 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
57 5 N 1S 0.03593 0.00483 -0.00974 -0.03789 0.00000
58 2S 0.29318 -0.15069 0.43987 -0.63004 0.00000
59 3S -2.00025 -0.05672 -0.09968 3.15056 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
61 4PY 0.31240 0.33247 -0.20282 -0.14319 0.00000
62 4PZ 0.06565 0.06593 -0.12187 0.08538 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
64 5PY 0.06786 -0.12529 0.07721 -0.72366 0.00000
65 5PZ -0.45888 0.03051 0.05668 0.49839 0.00000
66 6D 0 -0.02579 -0.11170 -0.09430 -0.02127 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
68 6D-1 -0.00422 -0.27096 -0.19572 0.08611 0.00000
69 6D+2 -0.03362 -0.21565 -0.11566 0.09548 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
71 6 N 1S -0.03593 -0.00483 -0.00974 -0.03789 0.00000
72 2S -0.29318 0.15069 0.43987 -0.63004 0.00000
73 3S 2.00025 0.05672 -0.09968 3.15056 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
75 4PY 0.31240 0.33247 0.20282 0.14319 0.00000
76 4PZ -0.06565 -0.06593 -0.12187 0.08538 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
78 5PY 0.06786 -0.12529 -0.07721 0.72366 0.00000
79 5PZ 0.45888 -0.03051 0.05668 0.49839 0.00000
80 6D 0 0.02579 0.11170 -0.09430 -0.02127 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
82 6D-1 -0.00422 -0.27096 0.19572 -0.08611 0.00000
83 6D+2 0.03362 0.21565 -0.11566 0.09548 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
85 7 H 1S 0.00000 0.00000 -0.07876 -0.23369 0.00000
86 2S 0.00000 0.00000 0.03693 0.57610 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.77375
88 3PY 0.54266 0.15518 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 -0.04595 -0.20193 0.00000
90 8 H 1S 0.00000 0.00000 -0.07876 0.23369 0.00000
91 2S 0.00000 0.00000 0.03693 -0.57610 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.77375
93 3PY -0.54266 0.15518 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.04595 -0.20193 0.00000
71 72 73 74 75
(B3U)--V (B1U)--V (B1U)--V (B2U)--V (B3U)--V
Eigenvalues -- 1.98312 2.02406 2.18253 2.31677 2.36442
1 1 C 1S 0.00000 0.03750 -0.05799 0.00000 0.00000
2 2S 0.00000 -0.02285 -0.26600 0.00000 0.00000
3 3S 0.00000 -2.69590 0.41970 0.00000 0.00000
4 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
5 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
6 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
7 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
8 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
9 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
10 6D 0 0.00000 0.32986 0.07534 0.00000 0.00000
11 6D+1 -0.32852 0.00000 0.00000 0.00000 0.58151
12 6D-1 0.00000 0.00000 0.00000 0.48879 0.00000
13 6D+2 0.00000 0.50009 -0.72130 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.03750 0.05799 0.00000 0.00000
16 2S 0.00000 0.02285 0.26600 0.00000 0.00000
17 3S 0.00000 2.69590 -0.41970 0.00000 0.00000
18 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
19 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
20 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
21 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
22 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
23 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
24 6D 0 0.00000 -0.32986 -0.07534 0.00000 0.00000
25 6D+1 0.32852 0.00000 0.00000 0.00000 -0.58151
26 6D-1 0.00000 0.00000 0.00000 -0.48879 0.00000
27 6D+2 0.00000 -0.50009 0.72130 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 -0.04417 -0.02128 0.00642 0.00000
30 2S 0.00000 -0.60417 -0.75760 -0.05745 0.00000
31 3S 0.00000 3.58709 1.81980 -0.53421 0.00000
32 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
33 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
34 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
35 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
36 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
37 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
38 6D 0 0.00000 -0.04885 0.03785 0.26057 0.00000
39 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
40 6D-1 0.00000 0.08222 -0.06514 0.15806 0.00000
41 6D+2 0.00000 0.02959 0.19993 -0.22862 0.00000
42 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
43 4 N 1S 0.00000 -0.04417 -0.02128 -0.00642 0.00000
44 2S 0.00000 -0.60417 -0.75760 0.05745 0.00000
45 3S 0.00000 3.58709 1.81980 0.53421 0.00000
46 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
47 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
48 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
49 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
50 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
51 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
52 6D 0 0.00000 -0.04885 0.03785 -0.26057 0.00000
53 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
54 6D-1 0.00000 -0.08222 0.06514 0.15806 0.00000
55 6D+2 0.00000 0.02959 0.19993 0.22862 0.00000
56 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
57 5 N 1S 0.00000 0.04417 0.02128 0.00642 0.00000
58 2S 0.00000 0.60417 0.75760 -0.05745 0.00000
59 3S 0.00000 -3.58709 -1.81980 -0.53421 0.00000
60 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
61 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
62 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
63 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
64 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
65 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
66 6D 0 0.00000 0.04885 -0.03785 0.26057 0.00000
67 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
68 6D-1 0.00000 0.08222 -0.06514 -0.15806 0.00000
69 6D+2 0.00000 -0.02959 -0.19993 -0.22862 0.00000
70 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
71 6 N 1S 0.00000 0.04417 0.02128 -0.00642 0.00000
72 2S 0.00000 0.60417 0.75760 0.05745 0.00000
73 3S 0.00000 -3.58709 -1.81980 0.53421 0.00000
74 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
75 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
76 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
77 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
78 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
79 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
80 6D 0 0.00000 0.04885 -0.03785 -0.26057 0.00000
81 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
82 6D-1 0.00000 -0.08222 0.06514 -0.15806 0.00000
83 6D+2 0.00000 -0.02959 -0.19993 0.22862 0.00000
84 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
85 7 H 1S 0.00000 -0.46852 -0.11801 0.00000 0.00000
86 2S 0.00000 -0.49626 -0.08552 0.00000 0.00000
87 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
88 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
89 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
90 8 H 1S 0.00000 0.46852 0.11801 0.00000 0.00000
91 2S 0.00000 0.49626 0.08552 0.00000 0.00000
92 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
93 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
94 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
76 77 78 79 80
(AG)--V (B3G)--V (B1G)--V (AU)--V (B2G)--V
Eigenvalues -- 2.36552 2.41289 2.44666 2.51908 2.55265
1 1 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
2 2S 0.46246 0.00000 0.00000 0.00000 0.00000
3 3S -0.24584 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.18932
5 4PY 0.00000 0.02062 0.00000 0.00000 0.00000
6 4PZ 0.48627 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.19368
8 5PY 0.00000 1.31810 0.00000 0.00000 0.00000
9 5PZ 0.81310 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
12 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
13 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.69679 0.38946 0.00000
15 2 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
16 2S 0.46246 0.00000 0.00000 0.00000 0.00000
17 3S -0.24584 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.18932
19 4PY 0.00000 -0.02062 0.00000 0.00000 0.00000
20 4PZ -0.48627 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.19368
22 5PY 0.00000 -1.31810 0.00000 0.00000 0.00000
23 5PZ -0.81310 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
26 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
27 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.69679 -0.38946 0.00000
29 3 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
30 2S -0.46320 0.57081 0.00000 0.00000 0.00000
31 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
32 4PX 0.00000 0.00000 -0.09251 -0.00116 0.03726
33 4PY 0.06168 -0.31467 0.00000 0.00000 0.00000
34 4PZ 0.13010 -0.00815 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 -0.16311 -0.36699 -0.15876
36 5PY -0.26901 0.74839 0.00000 0.00000 0.00000
37 5PZ -0.29269 -1.16940 0.00000 0.00000 0.00000
38 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 -0.28230 0.32164 -0.26852
40 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
41 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.43512 0.47655 0.50926
43 4 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
44 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
45 3S 0.66631 0.34150 0.00000 0.00000 0.00000
46 4PX 0.00000 0.00000 0.09251 0.00116 0.03726
47 4PY -0.06168 -0.31467 0.00000 0.00000 0.00000
48 4PZ 0.13010 0.00815 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.16311 0.36699 -0.15876
50 5PY 0.26901 0.74839 0.00000 0.00000 0.00000
51 5PZ -0.29269 1.16940 0.00000 0.00000 0.00000
52 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.28230 -0.32164 -0.26852
54 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
55 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.43512 0.47655 -0.50926
57 5 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
58 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
59 3S 0.66631 0.34150 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 -0.09251 0.00116 -0.03726
61 4PY 0.06168 0.31467 0.00000 0.00000 0.00000
62 4PZ -0.13010 -0.00815 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 -0.16311 0.36699 0.15876
64 5PY -0.26901 -0.74839 0.00000 0.00000 0.00000
65 5PZ 0.29269 -1.16940 0.00000 0.00000 0.00000
66 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.28230 0.32164 -0.26852
68 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
69 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.43512 -0.47655 -0.50926
71 6 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
72 2S -0.46320 0.57081 0.00000 0.00000 0.00000
73 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.09251 -0.00116 -0.03726
75 4PY -0.06168 0.31467 0.00000 0.00000 0.00000
76 4PZ -0.13010 0.00815 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.16311 -0.36699 0.15876
78 5PY 0.26901 -0.74839 0.00000 0.00000 0.00000
79 5PZ 0.29269 1.16940 0.00000 0.00000 0.00000
80 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 -0.28230 -0.32164 -0.26852
82 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
83 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.43512 -0.47655 0.50926
85 7 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
86 2S -0.51388 0.00000 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.10786
88 3PY 0.00000 -0.52379 0.00000 0.00000 0.00000
89 3PZ 0.72225 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
91 2S -0.51388 0.00000 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.10786
93 3PY 0.00000 0.52379 0.00000 0.00000 0.00000
94 3PZ -0.72225 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
(AG)--V (B2U)--V (B1U)--V (B3G)--V (AG)--V
Eigenvalues -- 2.60774 2.63835 2.66536 2.75444 2.76997
1 1 C 1S -0.02894 0.00000 -0.02636 0.00000 -0.04356
2 2S 0.53668 0.00000 0.12291 0.00000 0.21558
3 3S 1.26536 0.00000 -0.17198 0.00000 1.63006
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.80547 0.00000 -0.49270 0.00000
6 4PZ -0.64546 0.00000 0.85468 0.00000 0.23368
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -1.15337 0.00000 0.24472 0.00000
9 5PZ -0.38325 0.00000 1.14776 0.00000 -0.30481
10 6D 0 -0.30254 0.00000 0.46892 0.00000 0.02959
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.19273 0.00000 0.52477 0.00000
13 6D+2 -0.48149 0.00000 -0.08671 0.00000 -0.57770
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02894 0.00000 0.02636 0.00000 -0.04356
16 2S 0.53668 0.00000 -0.12291 0.00000 0.21558
17 3S 1.26536 0.00000 0.17198 0.00000 1.63006
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.80547 0.00000 0.49270 0.00000
20 4PZ 0.64546 0.00000 0.85468 0.00000 -0.23368
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.15337 0.00000 -0.24472 0.00000
23 5PZ 0.38325 0.00000 1.14776 0.00000 0.30481
24 6D 0 -0.30254 0.00000 -0.46892 0.00000 0.02959
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.19273 0.00000 0.52477 0.00000
27 6D+2 -0.48149 0.00000 0.08671 0.00000 -0.57770
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.03134 -0.03631 -0.03610 -0.05030 0.01909
30 2S 0.09374 -0.50288 -0.42134 -0.35978 0.35514
31 3S -1.11702 1.64932 1.97238 2.13106 -0.99875
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.17929 -0.06184 0.02499 -0.10899 0.15889
34 4PZ -0.01161 0.00834 -0.04831 -0.04687 -0.33628
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.53978 -0.62244 -0.54372 -0.60131 0.33385
37 5PZ -0.40729 0.49720 -0.77155 -1.10194 0.03924
38 6D 0 0.16176 -0.02467 0.14558 0.16141 -0.39645
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.42524 -0.37456 0.18605 0.17224 0.18118
41 6D+2 0.37040 -0.41713 -0.22055 -0.56071 0.09670
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S 0.03134 0.03631 -0.03610 0.05030 0.01909
44 2S 0.09374 0.50288 -0.42134 0.35978 0.35514
45 3S -1.11702 -1.64932 1.97238 -2.13106 -0.99875
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.17929 -0.06184 -0.02499 -0.10899 -0.15889
48 4PZ -0.01161 -0.00834 -0.04831 0.04687 -0.33628
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.53978 -0.62244 0.54372 -0.60131 -0.33385
51 5PZ -0.40729 -0.49720 -0.77155 1.10194 0.03924
52 6D 0 0.16176 0.02467 0.14558 -0.16141 -0.39645
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.42524 -0.37456 -0.18605 0.17224 -0.18118
55 6D+2 0.37040 0.41713 -0.22055 0.56071 0.09670
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03134 -0.03631 0.03610 0.05030 0.01909
58 2S 0.09374 -0.50288 0.42134 0.35978 0.35514
59 3S -1.11702 1.64932 -1.97238 -2.13106 -0.99875
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.17929 -0.06184 -0.02499 0.10899 0.15889
62 4PZ 0.01161 -0.00834 -0.04831 -0.04687 0.33628
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.53978 -0.62244 0.54372 0.60131 0.33385
65 5PZ 0.40729 -0.49720 -0.77155 -1.10194 -0.03924
66 6D 0 0.16176 -0.02467 -0.14558 -0.16141 -0.39645
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.42524 0.37456 0.18605 0.17224 -0.18118
69 6D+2 0.37040 -0.41713 0.22055 0.56071 0.09670
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03134 0.03631 0.03610 -0.05030 0.01909
72 2S 0.09374 0.50288 0.42134 -0.35978 0.35514
73 3S -1.11702 -1.64932 -1.97238 2.13106 -0.99875
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.17929 -0.06184 0.02499 0.10899 -0.15889
76 4PZ 0.01161 0.00834 -0.04831 0.04687 0.33628
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.53978 -0.62244 -0.54372 0.60131 -0.33385
79 5PZ 0.40729 0.49720 -0.77155 1.10194 -0.03924
80 6D 0 0.16176 0.02467 -0.14558 0.16141 -0.39645
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.42524 0.37456 -0.18605 0.17224 0.18118
83 6D+2 0.37040 0.41713 0.22055 -0.56071 0.09670
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.24932 0.00000 -0.93691 0.00000 -0.36518
86 2S 0.11025 0.00000 -0.60192 0.00000 -0.21206
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.14429 0.00000 -0.22644 0.00000
89 3PZ -0.29876 0.00000 0.88336 0.00000 0.44015
90 8 H 1S 0.24932 0.00000 0.93691 0.00000 -0.36518
91 2S 0.11025 0.00000 0.60192 0.00000 -0.21206
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.14429 0.00000 0.22644 0.00000
94 3PZ 0.29876 0.00000 0.88336 0.00000 -0.44015
86 87 88 89 90
(B2G)--V (AU)--V (B2U)--V (AG)--V (B1U)--V
Eigenvalues -- 2.81341 3.00858 3.01115 3.08034 3.10869
1 1 C 1S 0.00000 0.00000 0.00000 -0.01132 0.01657
2 2S 0.00000 0.00000 0.00000 0.54336 -0.87381
3 3S 0.00000 0.00000 0.00000 1.52879 -3.08532
4 4PX -0.00591 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.45999 -0.09528
7 5PX 0.21091 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.08929 1.15496
10 6D 0 0.00000 0.00000 0.00000 1.08524 -0.64868
11 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.89248 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.22191 0.18097
14 6D-2 0.00000 -0.53468 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.01132 -0.01657
16 2S 0.00000 0.00000 0.00000 0.54336 0.87381
17 3S 0.00000 0.00000 0.00000 1.52879 3.08532
18 4PX 0.00591 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 -0.45999 -0.09528
21 5PX -0.21091 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.08929 1.15496
24 6D 0 0.00000 0.00000 0.00000 1.08524 0.64868
25 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.89248 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.22191 -0.18097
28 6D-2 0.00000 0.53468 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 0.00000 0.00017 0.02631 -0.07927
30 2S 0.00000 0.00000 0.53020 0.46660 -0.76639
31 3S 0.00000 0.00000 -0.34875 -0.81082 3.66862
32 4PX -0.01482 0.00664 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 -0.24339 -0.13685 -0.01515
34 4PZ 0.00000 0.00000 -0.09321 0.09827 -0.15119
35 5PX -0.39144 0.02919 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.02874 0.44796 -1.21127
37 5PZ 0.00000 0.00000 -0.04398 0.05624 -0.80349
38 6D 0 0.00000 0.00000 -0.43321 0.15790 0.15746
39 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00522 -0.16738 -0.02773
41 6D+2 0.00000 0.00000 -0.20859 0.32242 -0.50459
42 6D-2 0.23019 -0.32581 0.00000 0.00000 0.00000
43 4 N 1S 0.00000 0.00000 -0.00017 0.02631 -0.07927
44 2S 0.00000 0.00000 -0.53020 0.46660 -0.76639
45 3S 0.00000 0.00000 0.34875 -0.81082 3.66862
46 4PX -0.01482 -0.00664 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00000 -0.24339 0.13685 0.01515
48 4PZ 0.00000 0.00000 0.09321 0.09827 -0.15119
49 5PX -0.39144 -0.02919 0.00000 0.00000 0.00000
50 5PY 0.00000 0.00000 -0.02874 -0.44796 1.21127
51 5PZ 0.00000 0.00000 0.04398 0.05624 -0.80349
52 6D 0 0.00000 0.00000 0.43321 0.15790 0.15746
53 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00522 0.16738 0.02773
55 6D+2 0.00000 0.00000 0.20859 0.32242 -0.50459
56 6D-2 -0.23019 -0.32581 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00017 0.02631 0.07927
58 2S 0.00000 0.00000 0.53020 0.46660 0.76639
59 3S 0.00000 0.00000 -0.34875 -0.81082 -3.66862
60 4PX 0.01482 -0.00664 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.24339 -0.13685 0.01515
62 4PZ 0.00000 0.00000 0.09321 -0.09827 -0.15119
63 5PX 0.39144 -0.02919 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.02874 0.44796 1.21127
65 5PZ 0.00000 0.00000 0.04398 -0.05624 -0.80349
66 6D 0 0.00000 0.00000 -0.43321 0.15790 -0.15746
67 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.00522 0.16738 -0.02773
69 6D+2 0.00000 0.00000 -0.20859 0.32242 0.50459
70 6D-2 -0.23019 0.32581 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.00017 0.02631 0.07927
72 2S 0.00000 0.00000 -0.53020 0.46660 0.76639
73 3S 0.00000 0.00000 0.34875 -0.81082 -3.66862
74 4PX 0.01482 0.00664 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 -0.24339 0.13685 -0.01515
76 4PZ 0.00000 0.00000 -0.09321 -0.09827 -0.15119
77 5PX 0.39144 0.02919 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 -0.02874 -0.44796 -1.21127
79 5PZ 0.00000 0.00000 -0.04398 -0.05624 -0.80349
80 6D 0 0.00000 0.00000 0.43321 0.15790 -0.15746
81 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00522 -0.16738 0.02773
83 6D+2 0.00000 0.00000 0.20859 0.32242 0.50459
84 6D-2 0.23019 0.32581 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 -1.13042 0.76862
86 2S 0.00000 0.00000 0.00000 -0.25269 0.05686
87 3PX 0.16853 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.85787 -0.71218
90 8 H 1S 0.00000 0.00000 0.00000 -1.13042 -0.76862
91 2S 0.00000 0.00000 0.00000 -0.25269 -0.05686
92 3PX -0.16853 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.85787 -0.71218
91 92 93 94
(B1U)--V (B3G)--V (B3G)--V (B1U)--V
Eigenvalues -- 3.20188 3.22141 3.43104 3.76514
1 1 C 1S 0.00452 0.00000 0.00000 0.03051
2 2S 0.37641 0.00000 0.00000 -0.13118
3 3S 0.25287 0.00000 0.00000 -1.14221
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.68149 0.15550 0.00000
6 4PZ -0.41794 0.00000 0.00000 0.34206
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.12970 0.46693 0.00000
9 5PZ 0.40621 0.00000 0.00000 0.94419
10 6D 0 -0.24884 0.00000 0.00000 0.82543
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.07485 -0.64584 0.00000
13 6D+2 -0.12121 0.00000 0.00000 0.69697
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00452 0.00000 0.00000 -0.03051
16 2S -0.37641 0.00000 0.00000 0.13118
17 3S -0.25287 0.00000 0.00000 1.14221
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.68149 -0.15550 0.00000
20 4PZ -0.41794 0.00000 0.00000 0.34206
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.12970 -0.46693 0.00000
23 5PZ 0.40621 0.00000 0.00000 0.94419
24 6D 0 0.24884 0.00000 0.00000 -0.82543
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.07485 -0.64584 0.00000
27 6D+2 0.12121 0.00000 0.00000 -0.69697
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.03947 0.01753 -0.05291 -0.04679
30 2S -0.06379 0.25819 -0.25991 -0.02255
31 3S 1.57724 -0.52754 1.52452 1.81492
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY -0.02206 -0.04455 0.16792 -0.11697
34 4PZ -0.29151 0.01700 -0.33820 -0.00579
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY 0.29609 0.47671 0.19635 -0.30937
37 5PZ -1.41472 -0.97754 -1.28669 -0.33174
38 6D 0 0.68558 0.10209 0.84918 0.50816
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.36820 0.65003 -0.01449 -0.70539
41 6D+2 0.20333 0.22107 0.12391 -0.04825
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.03947 -0.01753 0.05291 -0.04679
44 2S -0.06379 -0.25819 0.25991 -0.02255
45 3S 1.57724 0.52754 -1.52452 1.81492
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY 0.02206 -0.04455 0.16792 0.11697
48 4PZ -0.29151 -0.01700 0.33820 -0.00579
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY -0.29609 0.47671 0.19635 0.30937
51 5PZ -1.41472 0.97754 1.28669 -0.33174
52 6D 0 0.68558 -0.10209 -0.84918 0.50816
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.36820 0.65003 -0.01449 0.70539
55 6D+2 0.20333 -0.22107 -0.12391 -0.04825
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03947 -0.01753 0.05291 0.04679
58 2S 0.06379 -0.25819 0.25991 0.02255
59 3S -1.57724 0.52754 -1.52452 -1.81492
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.02206 0.04455 -0.16792 0.11697
62 4PZ -0.29151 0.01700 -0.33820 -0.00579
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY -0.29609 -0.47671 -0.19635 0.30937
65 5PZ -1.41472 -0.97754 -1.28669 -0.33174
66 6D 0 -0.68558 -0.10209 -0.84918 -0.50816
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.36820 0.65003 -0.01449 -0.70539
69 6D+2 -0.20333 -0.22107 -0.12391 0.04825
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03947 0.01753 -0.05291 0.04679
72 2S 0.06379 0.25819 -0.25991 0.02255
73 3S -1.57724 -0.52754 1.52452 -1.81492
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY -0.02206 0.04455 -0.16792 -0.11697
76 4PZ -0.29151 -0.01700 0.33820 -0.00579
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY 0.29609 -0.47671 -0.19635 -0.30937
79 5PZ -1.41472 0.97754 1.28669 -0.33174
80 6D 0 -0.68558 0.10209 0.84918 -0.50816
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86 2S 0.00036 0.00000 -0.00011 -0.00023 0.00000
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88 3PY 0.00012 0.00000 -0.00025 0.00006 0.00000
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91 2S 0.00197 0.00000 0.00014 0.00086 0.00000
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71 6 N 1S 1.03914
72 2S -0.07982 0.21026
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93 3PY 0.00079 -0.00101 -0.00021 0.00000 -0.00503
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76 4PZ 0.22557
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78 5PY 0.06026 0.00000 0.14716
79 5PZ 0.10984 0.00000 0.04428 0.05807
80 6D 0 0.01602 0.00000 -0.00197 0.00647 0.00178
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82 6D-1 0.01069 0.00000 0.00099 0.00509 0.00065
83 6D+2 0.00001 0.00000 -0.01060 -0.00131 0.00055
84 6D-2 0.00000 0.00865 0.00000 0.00000 0.00000
85 7 H 1S 0.02526 0.00000 0.00538 0.01979 0.00023
86 2S 0.01417 0.00000 0.00658 0.01006 0.00036
87 3PX 0.00000 -0.00053 0.00000 0.00000 0.00000
88 3PY -0.00072 0.00000 0.00118 -0.00032 -0.00012
89 3PZ -0.00017 0.00000 0.00039 -0.00044 0.00005
90 8 H 1S 0.02424 0.00000 0.00378 0.01622 0.00553
91 2S 0.01129 0.00000 -0.00270 0.00559 0.00197
92 3PX 0.00000 0.00244 0.00000 0.00000 0.00000
93 3PY -0.00046 0.00000 -0.00362 -0.00026 0.00002
94 3PZ -0.00080 0.00000 0.00005 -0.00003 0.00025
81 82 83 84 85
81 6D+1 0.00086
82 6D-1 0.00000 0.00118
83 6D+2 0.00000 0.00008 0.00102
84 6D-2 0.00035 0.00000 0.00000 0.00098
85 7 H 1S 0.00000 0.00011 0.00003 0.00000 0.19184
86 2S 0.00000 0.00011 -0.00023 0.00000 0.04508
87 3PX 0.00022 0.00000 0.00000 -0.00010 0.00000
88 3PY 0.00000 -0.00025 -0.00006 0.00000 0.00000
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90 8 H 1S 0.00000 -0.00282 0.00117 0.00000 0.00662
91 2S 0.00000 -0.00014 0.00086 0.00000 0.00274
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86 87 88 89 90
86 2S 0.01197
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89 3PZ -0.00349 0.00000 0.00000 0.00149
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91 92 93 94
91 2S 0.01197
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93 3PY 0.00000 0.00000 0.00018
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Beta Density Matrix:
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1 1 C 1S 1.03022
2 2S -0.05926 0.16650
3 3S -0.04437 0.09275 0.06070
4 4PX 0.00000 0.00000 0.00000 0.14925
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19845
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9 5PZ -0.00390 0.00295 0.00529 0.00000 0.00000
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13 6D+2 0.00192 -0.00576 -0.00218 0.00000 0.00000
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15 2 C 1S -0.00224 0.00458 0.00151 0.00000 0.00000
16 2S 0.00458 -0.01118 -0.00602 0.00000 0.00000
17 3S 0.00151 -0.00602 0.00154 0.00000 0.00000
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20 4PZ 0.00444 -0.01296 -0.00879 0.00000 0.00000
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29 3 N 1S 0.00599 -0.00909 0.00791 0.00000 -0.02424
30 2S -0.01038 0.01467 -0.01242 0.00000 0.04808
31 3S -0.00436 -0.00712 -0.02339 0.00000 0.03479
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90 8 H 1S 0.00000 0.00454 -0.02526 0.00000 0.00538
91 2S 0.00000 0.00672 -0.01417 0.00000 0.00658
92 3PX -0.00050 0.00000 0.00000 -0.00053 0.00000
93 3PY 0.00000 0.00104 0.00072 0.00000 0.00118
94 3PZ 0.00000 -0.00048 -0.00017 0.00000 -0.00039
51 52 53 54 55
51 5PZ 0.05807
52 6D 0 -0.00647 0.00178
53 6D+1 0.00000 0.00000 0.00086
54 6D-1 0.00509 -0.00065 0.00000 0.00118
55 6D+2 0.00131 0.00055 0.00000 -0.00008 0.00102
56 6D-2 0.00000 0.00000 -0.00035 0.00000 0.00000
57 5 N 1S -0.00072 -0.00006 0.00000 -0.00047 -0.00010
58 2S 0.00002 0.00034 0.00000 0.00103 0.00024
59 3S -0.00115 0.00116 0.00000 0.00102 0.00086
60 4PX 0.00000 0.00000 0.00122 0.00000 0.00000
61 4PY -0.01496 0.00050 0.00000 -0.00294 -0.00014
62 4PZ -0.00571 0.00132 0.00000 0.00081 0.00057
63 5PX 0.00000 0.00000 0.00141 0.00000 0.00000
64 5PY -0.00723 -0.00012 0.00000 -0.00259 0.00015
65 5PZ -0.00261 0.00140 0.00000 -0.00012 0.00097
66 6D 0 -0.00140 0.00001 0.00000 0.00007 0.00000
67 6D+1 0.00000 0.00000 0.00046 0.00000 0.00000
68 6D-1 0.00012 0.00007 0.00000 0.00001 -0.00005
69 6D+2 -0.00097 0.00000 0.00000 -0.00005 -0.00001
70 6D-2 0.00000 0.00000 0.00019 0.00000 0.00000
71 6 N 1S 0.00901 -0.00480 0.00000 0.00011 0.00004
72 2S -0.02107 0.00925 0.00000 0.00009 0.00013
73 3S -0.01518 0.00755 0.00000 0.00277 -0.00028
74 4PX 0.00000 0.00000 -0.01195 0.00000 0.00000
75 4PY 0.00004 0.00112 0.00000 -0.01289 0.00073
76 4PZ -0.08297 0.01368 0.00000 -0.00910 0.00031
77 5PX 0.00000 0.00000 -0.00869 0.00000 0.00000
78 5PY -0.00836 0.00280 0.00000 -0.00958 0.00196
79 5PZ -0.03865 0.00631 0.00000 -0.00520 0.00054
80 6D 0 -0.00631 0.00113 0.00000 -0.00023 -0.00009
81 6D+1 0.00000 0.00000 -0.00060 0.00000 0.00000
82 6D-1 -0.00520 0.00023 0.00000 -0.00045 -0.00069
83 6D+2 -0.00054 -0.00009 0.00000 0.00069 -0.00006
84 6D-2 0.00000 0.00000 -0.00082 0.00000 0.00000
85 7 H 1S -0.01622 0.00553 0.00000 0.00282 0.00117
86 2S -0.00559 0.00197 0.00000 0.00014 0.00086
87 3PX 0.00000 0.00000 0.00003 0.00000 0.00000
88 3PY 0.00026 0.00002 0.00000 -0.00007 0.00026
89 3PZ -0.00003 -0.00025 0.00000 -0.00042 0.00000
90 8 H 1S -0.01979 0.00023 0.00000 -0.00011 0.00003
91 2S -0.01006 0.00036 0.00000 -0.00011 -0.00023
92 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000
93 3PY 0.00032 -0.00012 0.00000 0.00025 -0.00006
94 3PZ -0.00044 -0.00005 0.00000 0.00006 0.00005
56 57 58 59 60
56 6D-2 0.00098
57 5 N 1S 0.00000 1.03914
58 2S 0.00000 -0.07982 0.21026
59 3S 0.00000 -0.10930 0.22249 0.25105
60 4PX -0.00335 0.00000 0.00000 0.00000 0.16906
61 4PY 0.00000 -0.02226 0.05440 0.10486 0.00000
62 4PZ 0.00000 0.01533 -0.03311 -0.06727 0.00000
63 5PX -0.00306 0.00000 0.00000 0.00000 0.12192
64 5PY 0.00000 -0.01727 0.05081 0.08968 0.00000
65 5PZ 0.00000 0.01254 -0.03080 -0.05059 0.00000
66 6D 0 0.00000 -0.00116 0.00292 0.00140 0.00000
67 6D+1 0.00019 0.00000 0.00000 0.00000 0.00773
68 6D-1 0.00000 -0.00133 0.00312 0.00375 0.00000
69 6D+2 0.00000 0.00012 -0.00020 0.00237 0.00000
70 6D-2 0.00026 0.00000 0.00000 0.00000 -0.01214
71 6 N 1S 0.00000 0.00040 -0.00055 -0.00720 0.00000
72 2S 0.00000 -0.00055 0.00158 0.01281 0.00000
73 3S 0.00000 -0.00720 0.01281 0.02694 0.00000
74 4PX 0.00451 0.00000 0.00000 0.00000 0.00499
75 4PY 0.00000 0.00433 -0.00858 -0.01196 0.00000
76 4PZ 0.00000 0.00181 -0.00353 -0.00573 0.00000
77 5PX 0.00297 0.00000 0.00000 0.00000 -0.00394
78 5PY 0.00000 0.00097 -0.00199 -0.00160 0.00000
79 5PZ 0.00000 0.00148 -0.00585 -0.01141 0.00000
80 6D 0 0.00000 0.00094 -0.00175 -0.00147 0.00000
81 6D+1 0.00082 0.00000 0.00000 0.00000 -0.00544
82 6D-1 0.00000 -0.00029 0.00052 0.00026 0.00000
83 6D+2 0.00000 0.00015 -0.00014 0.00035 0.00000
84 6D-2 0.00012 0.00000 0.00000 0.00000 0.00428
85 7 H 1S 0.00000 -0.00292 0.00836 0.01018 0.00000
86 2S 0.00000 0.00144 -0.00251 -0.00390 0.00000
87 3PX 0.00035 0.00000 0.00000 0.00000 -0.00050
88 3PY 0.00000 -0.00036 0.00072 0.00095 0.00000
89 3PZ 0.00000 0.00033 -0.00076 -0.00111 0.00000
90 8 H 1S 0.00000 0.00986 -0.02334 -0.03868 0.00000
91 2S 0.00000 0.00323 -0.00573 -0.00815 0.00000
92 3PX -0.00010 0.00000 0.00000 0.00000 0.00350
93 3PY 0.00000 -0.00079 0.00101 0.00021 0.00000
94 3PZ 0.00000 -0.00026 0.00011 -0.00097 0.00000
61 62 63 64 65
61 4PY 0.30144
62 4PZ -0.04197 0.22557
63 5PX 0.00000 0.00000 0.08850
64 5PY 0.20406 -0.06026 0.00000 0.14716
65 5PZ -0.04375 0.10984 0.00000 -0.04428 0.05807
66 6D 0 0.00677 0.01602 0.00000 0.00197 0.00647
67 6D+1 0.00000 0.00000 0.00555 0.00000 0.00000
68 6D-1 0.00102 -0.01069 0.00000 0.00099 -0.00509
69 6D+2 0.01662 0.00001 0.00000 0.01060 -0.00131
70 6D-2 0.00000 0.00000 -0.00865 0.00000 0.00000
71 6 N 1S -0.00433 0.00181 0.00000 -0.00097 0.00148
72 2S 0.00858 -0.00353 0.00000 0.00199 -0.00585
73 3S 0.01196 -0.00573 0.00000 0.00160 -0.01141
74 4PX 0.00000 0.00000 -0.00394 0.00000 0.00000
75 4PY 0.05414 0.00275 0.00000 0.05211 0.01390
76 4PZ -0.00275 0.00642 0.00000 -0.00556 0.01054
77 5PX 0.00000 0.00000 -0.00804 0.00000 0.00000
78 5PY 0.05211 0.00556 0.00000 0.04516 0.01130
79 5PZ -0.01390 0.01054 0.00000 -0.01130 0.01158
80 6D 0 0.00186 0.00146 0.00000 -0.00004 0.00060
81 6D+1 0.00000 0.00000 -0.00455 0.00000 0.00000
82 6D-1 -0.00082 -0.00175 0.00000 -0.00073 -0.00100
83 6D+2 -0.00041 -0.00004 0.00000 -0.00133 -0.00084
84 6D-2 0.00000 0.00000 0.00262 0.00000 0.00000
85 7 H 1S -0.00454 0.02526 0.00000 -0.00538 0.01979
86 2S -0.00672 0.01417 0.00000 -0.00658 0.01006
87 3PX 0.00000 0.00000 -0.00053 0.00000 0.00000
88 3PY 0.00104 0.00072 0.00000 0.00118 0.00032
89 3PZ -0.00048 -0.00017 0.00000 -0.00039 -0.00044
90 8 H 1S 0.00940 0.02424 0.00000 -0.00378 0.01622
91 2S 0.00930 0.01129 0.00000 0.00270 0.00559
92 3PX 0.00000 0.00000 0.00244 0.00000 0.00000
93 3PY -0.00503 0.00046 0.00000 -0.00362 0.00026
94 3PZ 0.00041 -0.00080 0.00000 -0.00005 -0.00003
66 67 68 69 70
66 6D 0 0.00178
67 6D+1 0.00000 0.00086
68 6D-1 -0.00065 0.00000 0.00118
69 6D+2 0.00055 0.00000 -0.00008 0.00102
70 6D-2 0.00000 -0.00035 0.00000 0.00000 0.00098
71 6 N 1S 0.00094 0.00000 0.00029 0.00015 0.00000
72 2S -0.00175 0.00000 -0.00052 -0.00014 0.00000
73 3S -0.00147 0.00000 -0.00026 0.00035 0.00000
74 4PX 0.00000 -0.00544 0.00000 0.00000 -0.00428
75 4PY -0.00186 0.00000 -0.00082 0.00041 0.00000
76 4PZ 0.00146 0.00000 0.00175 -0.00004 0.00000
77 5PX 0.00000 -0.00455 0.00000 0.00000 -0.00262
78 5PY 0.00004 0.00000 -0.00073 0.00133 0.00000
79 5PZ 0.00060 0.00000 0.00100 -0.00084 0.00000
80 6D 0 0.00039 0.00000 0.00013 0.00023 0.00000
81 6D+1 0.00000 -0.00020 0.00000 0.00000 0.00029
82 6D-1 -0.00013 0.00000 0.00021 -0.00005 0.00000
83 6D+2 0.00023 0.00000 0.00005 0.00017 0.00000
84 6D-2 0.00000 -0.00029 0.00000 0.00000 -0.00060
85 7 H 1S 0.00023 0.00000 -0.00011 0.00003 0.00000
86 2S 0.00036 0.00000 -0.00011 -0.00023 0.00000
87 3PX 0.00000 0.00022 0.00000 0.00000 0.00010
88 3PY 0.00012 0.00000 -0.00025 0.00006 0.00000
89 3PZ 0.00005 0.00000 -0.00006 -0.00005 0.00000
90 8 H 1S 0.00553 0.00000 0.00282 0.00117 0.00000
91 2S 0.00197 0.00000 0.00014 0.00086 0.00000
92 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00035
93 3PY -0.00002 0.00000 0.00007 -0.00026 0.00000
94 3PZ 0.00025 0.00000 0.00042 0.00000 0.00000
71 72 73 74 75
71 6 N 1S 1.03914
72 2S -0.07982 0.21026
73 3S -0.10930 0.22249 0.25105
74 4PX 0.00000 0.00000 0.00000 0.16906
75 4PY 0.02226 -0.05440 -0.10486 0.00000 0.30144
76 4PZ 0.01533 -0.03311 -0.06727 0.00000 0.04197
77 5PX 0.00000 0.00000 0.00000 0.12192 0.00000
78 5PY 0.01727 -0.05081 -0.08968 0.00000 0.20406
79 5PZ 0.01254 -0.03080 -0.05059 0.00000 0.04375
80 6D 0 -0.00116 0.00292 0.00140 0.00000 -0.00677
81 6D+1 0.00000 0.00000 0.00000 0.00773 0.00000
82 6D-1 0.00133 -0.00312 -0.00375 0.00000 0.00102
83 6D+2 0.00012 -0.00020 0.00237 0.00000 -0.01662
84 6D-2 0.00000 0.00000 0.00000 0.01214 0.00000
85 7 H 1S -0.00292 0.00836 0.01018 0.00000 0.00454
86 2S 0.00144 -0.00251 -0.00390 0.00000 0.00672
87 3PX 0.00000 0.00000 0.00000 -0.00050 0.00000
88 3PY 0.00036 -0.00072 -0.00095 0.00000 0.00104
89 3PZ 0.00033 -0.00076 -0.00111 0.00000 0.00048
90 8 H 1S 0.00986 -0.02334 -0.03868 0.00000 -0.00940
91 2S 0.00323 -0.00573 -0.00815 0.00000 -0.00930
92 3PX 0.00000 0.00000 0.00000 0.00350 0.00000
93 3PY 0.00079 -0.00101 -0.00021 0.00000 -0.00503
94 3PZ -0.00026 0.00011 -0.00097 0.00000 -0.00041
76 77 78 79 80
76 4PZ 0.22557
77 5PX 0.00000 0.08850
78 5PY 0.06026 0.00000 0.14716
79 5PZ 0.10984 0.00000 0.04428 0.05807
80 6D 0 0.01602 0.00000 -0.00197 0.00647 0.00178
81 6D+1 0.00000 0.00555 0.00000 0.00000 0.00000
82 6D-1 0.01069 0.00000 0.00099 0.00509 0.00065
83 6D+2 0.00001 0.00000 -0.01060 -0.00131 0.00055
84 6D-2 0.00000 0.00865 0.00000 0.00000 0.00000
85 7 H 1S 0.02526 0.00000 0.00538 0.01979 0.00023
86 2S 0.01417 0.00000 0.00658 0.01006 0.00036
87 3PX 0.00000 -0.00053 0.00000 0.00000 0.00000
88 3PY -0.00072 0.00000 0.00118 -0.00032 -0.00012
89 3PZ -0.00017 0.00000 0.00039 -0.00044 0.00005
90 8 H 1S 0.02424 0.00000 0.00378 0.01622 0.00553
91 2S 0.01129 0.00000 -0.00270 0.00559 0.00197
92 3PX 0.00000 0.00244 0.00000 0.00000 0.00000
93 3PY -0.00046 0.00000 -0.00362 -0.00026 0.00002
94 3PZ -0.00080 0.00000 0.00005 -0.00003 0.00025
81 82 83 84 85
81 6D+1 0.00086
82 6D-1 0.00000 0.00118
83 6D+2 0.00000 0.00008 0.00102
84 6D-2 0.00035 0.00000 0.00000 0.00098
85 7 H 1S 0.00000 0.00011 0.00003 0.00000 0.19184
86 2S 0.00000 0.00011 -0.00023 0.00000 0.04508
87 3PX 0.00022 0.00000 0.00000 -0.00010 0.00000
88 3PY 0.00000 -0.00025 -0.00006 0.00000 0.00000
89 3PZ 0.00000 0.00006 -0.00005 0.00000 -0.01615
90 8 H 1S 0.00000 -0.00282 0.00117 0.00000 0.00662
91 2S 0.00000 -0.00014 0.00086 0.00000 0.00274
92 3PX -0.00003 0.00000 0.00000 0.00035 0.00000
93 3PY 0.00000 0.00007 0.00026 0.00000 0.00000
94 3PZ 0.00000 -0.00042 0.00000 0.00000 0.00019
86 87 88 89 90
86 2S 0.01197
87 3PX 0.00000 0.00016
88 3PY 0.00000 0.00000 0.00018
89 3PZ -0.00349 0.00000 0.00000 0.00149
90 8 H 1S 0.00274 0.00000 0.00000 -0.00019 0.19184
91 2S 0.00102 0.00000 0.00000 0.00005 0.04508
92 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000
94 3PZ -0.00005 0.00000 0.00000 -0.00003 0.01615
91 92 93 94
91 2S 0.01197
92 3PX 0.00000 0.00016
93 3PY 0.00000 0.00000 0.00018
94 3PZ 0.00349 0.00000 0.00000 0.00149
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06043
2 2S -0.02443 0.33299
3 3S -0.01594 0.14848 0.12139
4 4PX 0.00000 0.00000 0.00000 0.29851
5 4PY 0.00000 0.00000 0.00000 0.00000 0.39689
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10908 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.01039
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 0.00000 0.00002 0.00000 0.00000
16 2S 0.00000 -0.00007 -0.00062 0.00000 0.00000
17 3S 0.00002 -0.00062 0.00050 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.00016 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005
20 4PZ 0.00000 -0.00018 -0.00106 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00385 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00065
23 5PZ 0.00006 -0.00120 0.00154 0.00000 0.00000
24 6D 0 0.00000 -0.00007 -0.00042 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 -0.00030 0.00084 0.00000 -0.00152
30 2S -0.00019 0.00464 -0.00744 0.00000 0.02094
31 3S -0.00051 -0.00479 -0.02524 0.00000 0.01804
32 4PX 0.00000 0.00000 0.00000 0.01727 0.00000
33 4PY -0.00129 0.03201 0.01307 0.00000 0.05754
34 4PZ -0.00024 0.00502 0.00435 0.00000 0.01724
35 5PX 0.00000 0.00000 0.00000 0.03643 0.00000
36 5PY -0.00522 0.04862 0.02237 0.00000 0.02769
37 5PZ -0.00007 -0.00042 0.00235 0.00000 0.01024
38 6D 0 -0.00004 0.00043 0.00011 0.00000 -0.00011
39 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000
40 6D-1 -0.00016 0.00142 0.00041 0.00000 0.00254
41 6D+2 -0.00026 0.00237 0.00039 0.00000 0.00212
42 6D-2 0.00000 0.00000 0.00000 0.00352 0.00000
43 4 N 1S 0.00000 -0.00030 0.00084 0.00000 -0.00152
44 2S -0.00019 0.00464 -0.00744 0.00000 0.02094
45 3S -0.00051 -0.00479 -0.02524 0.00000 0.01804
46 4PX 0.00000 0.00000 0.00000 0.01727 0.00000
47 4PY -0.00129 0.03201 0.01307 0.00000 0.05754
48 4PZ -0.00024 0.00502 0.00435 0.00000 0.01724
49 5PX 0.00000 0.00000 0.00000 0.03643 0.00000
50 5PY -0.00522 0.04862 0.02237 0.00000 0.02769
51 5PZ -0.00007 -0.00042 0.00235 0.00000 0.01024
52 6D 0 -0.00004 0.00043 0.00011 0.00000 -0.00011
53 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000
54 6D-1 -0.00016 0.00142 0.00041 0.00000 0.00254
55 6D+2 -0.00026 0.00237 0.00039 0.00000 0.00212
56 6D-2 0.00000 0.00000 0.00000 0.00352 0.00000
57 5 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000
58 2S 0.00000 0.00001 -0.00018 0.00000 -0.00003
59 3S 0.00001 0.00049 0.00197 0.00000 0.00055
60 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
61 4PY 0.00000 -0.00013 -0.00103 0.00000 -0.00018
62 4PZ 0.00000 -0.00028 -0.00315 0.00000 -0.00051
63 5PX 0.00000 0.00000 0.00000 -0.00108 0.00000
64 5PY 0.00017 -0.00329 -0.00592 0.00000 -0.00161
65 5PZ 0.00021 -0.00416 -0.00905 0.00000 -0.00270
66 6D 0 0.00000 -0.00001 -0.00013 0.00000 -0.00001
67 6D+1 0.00000 0.00000 0.00000 0.00006 0.00000
68 6D-1 0.00000 0.00006 0.00002 0.00000 0.00010
69 6D+2 0.00000 -0.00001 -0.00003 0.00000 -0.00001
70 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
71 6 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000
72 2S 0.00000 0.00001 -0.00018 0.00000 -0.00003
73 3S 0.00001 0.00049 0.00197 0.00000 0.00055
74 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
75 4PY 0.00000 -0.00013 -0.00103 0.00000 -0.00018
76 4PZ 0.00000 -0.00028 -0.00315 0.00000 -0.00051
77 5PX 0.00000 0.00000 0.00000 -0.00108 0.00000
78 5PY 0.00017 -0.00329 -0.00592 0.00000 -0.00161
79 5PZ 0.00021 -0.00416 -0.00905 0.00000 -0.00270
80 6D 0 0.00000 -0.00001 -0.00013 0.00000 -0.00001
81 6D+1 0.00000 0.00000 0.00000 0.00006 0.00000
82 6D-1 0.00000 0.00006 0.00002 0.00000 0.00010
83 6D+2 0.00000 -0.00001 -0.00003 0.00000 -0.00001
84 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
85 7 H 1S -0.00471 0.06217 0.06117 0.00000 0.00000
86 2S -0.00066 0.00995 0.01338 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00225 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00235
89 3PZ -0.00113 0.00854 0.00348 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00002 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.41721
7 5PX 0.00000 0.14350
8 5PY 0.00000 0.00000 0.01002
9 5PZ 0.07723 0.00000 0.00000 0.06103
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00428
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 0.00000 0.00000 0.00006 0.00000
16 2S -0.00018 0.00000 0.00000 -0.00120 -0.00007
17 3S -0.00106 0.00000 0.00000 0.00154 -0.00042
18 4PX 0.00000 -0.00385 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00065 0.00000 0.00000
20 4PZ -0.00041 0.00000 0.00000 -0.00034 -0.00007
21 5PX 0.00000 -0.01639 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00134 0.00000 0.00000
23 5PZ -0.00034 0.00000 0.00000 0.00455 -0.00052
24 6D 0 -0.00007 0.00000 0.00000 -0.00052 0.00016
25 6D+1 0.00000 -0.00029 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00008 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.00046 0.00000 -0.00036 -0.00020 -0.00013
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91 2S -0.00092 -0.00157 0.00000 -0.00117 -0.00341
92 3PX 0.00000 0.00000 0.00025 0.00000 0.00000
93 3PY 0.00007 -0.00001 0.00000 0.00026 -0.00006
94 3PZ -0.00001 0.00003 0.00000 0.00001 0.00001
66 67 68 69 70
66 6D 0 0.00356
67 6D+1 0.00000 0.00172
68 6D-1 0.00000 0.00000 0.00235
69 6D+2 0.00000 0.00000 0.00000 0.00205
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00196
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S 0.00001 0.00000 0.00000 0.00000 0.00000
73 3S 0.00005 0.00000 0.00000 -0.00002 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
75 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00016
78 5PY 0.00000 0.00000 0.00000 -0.00021 0.00000
79 5PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
86 2S 0.00001 0.00000 0.00000 0.00000 0.00000
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 0.00019 0.00000 0.00016 -0.00002 0.00000
91 2S 0.00010 0.00000 0.00001 -0.00003 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00001 0.00000 0.00003 0.00000 0.00000
71 72 73 74 75
71 6 N 1S 2.07828
72 2S -0.03455 0.42052
73 3S -0.03973 0.35386 0.50211
74 4PX 0.00000 0.00000 0.00000 0.33813
75 4PY 0.00000 0.00000 0.00000 0.00000 0.60289
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.12732 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.21310
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000
86 2S 0.00000 -0.00006 -0.00038 0.00000 0.00006
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 0.00001 0.00000 0.00000
90 8 H 1S 0.00001 -0.00058 -0.00645 0.00000 -0.00022
91 2S 0.00012 -0.00142 -0.00460 0.00000 -0.00092
92 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
93 3PY 0.00000 0.00002 0.00002 0.00000 0.00007
94 3PZ 0.00000 0.00000 -0.00014 0.00000 -0.00001
76 77 78 79 80
76 4PZ 0.45113
77 5PX 0.00000 0.17699
78 5PY 0.00000 0.00000 0.29433
79 5PZ 0.11471 0.00000 0.00000 0.11614
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00356
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00005 0.00046 0.00000
86 2S 0.00033 0.00000 0.00051 0.00195 0.00001
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
90 8 H 1S -0.00079 0.00000 0.00095 -0.00570 0.00019
91 2S -0.00157 0.00000 -0.00117 -0.00341 0.00010
92 3PX 0.00000 0.00025 0.00000 0.00000 0.00000
93 3PY -0.00001 0.00000 0.00026 -0.00006 0.00000
94 3PZ 0.00003 0.00000 0.00001 0.00001 0.00001
81 82 83 84 85
81 6D+1 0.00172
82 6D-1 0.00000 0.00235
83 6D+2 0.00000 0.00000 0.00205
84 6D-2 0.00000 0.00000 0.00000 0.00196
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38368
86 2S 0.00000 0.00000 0.00000 0.00000 0.06175
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 0.00016 -0.00002 0.00000 0.00000
91 2S 0.00000 0.00001 -0.00003 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.02394
87 3PX 0.00000 0.00032
88 3PY 0.00000 0.00000 0.00035
89 3PZ 0.00000 0.00000 0.00000 0.00298
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38368
91 2S 0.00002 0.00000 0.00000 0.00000 0.06175
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94
91 2S 0.02394
92 3PX 0.00000 0.00032
93 3PY 0.00000 0.00000 0.00035
94 3PZ 0.00000 0.00000 0.00000 0.00298
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99847 0.99924 0.99924 0.00000
2 2S 0.69896 0.34948 0.34948 0.00000
3 3S 0.31939 0.15970 0.15970 0.00000
4 4PX 0.51841 0.25920 0.25920 0.00000
5 4PY 0.71086 0.35543 0.35543 0.00000
6 4PZ 0.74891 0.37445 0.37445 0.00000
7 5PX 0.37975 0.18988 0.18988 0.00000
8 5PY 0.06432 0.03216 0.03216 0.00000
9 5PZ 0.17843 0.08921 0.08921 0.00000
10 6D 0 0.03638 0.01819 0.01819 0.00000
11 6D+1 0.00895 0.00447 0.00447 0.00000
12 6D-1 0.04106 0.02053 0.02053 0.00000
13 6D+2 0.02501 0.01251 0.01251 0.00000
14 6D-2 0.01928 0.00964 0.00964 0.00000
15 2 C 1S 1.99847 0.99924 0.99924 0.00000
16 2S 0.69896 0.34948 0.34948 0.00000
17 3S 0.31939 0.15970 0.15970 0.00000
18 4PX 0.51841 0.25920 0.25920 0.00000
19 4PY 0.71086 0.35543 0.35543 0.00000
20 4PZ 0.74891 0.37445 0.37445 0.00000
21 5PX 0.37975 0.18988 0.18988 0.00000
22 5PY 0.06432 0.03216 0.03216 0.00000
23 5PZ 0.17843 0.08921 0.08921 0.00000
24 6D 0 0.03638 0.01819 0.01819 0.00000
25 6D+1 0.00895 0.00447 0.00447 0.00000
26 6D-1 0.04106 0.02053 0.02053 0.00000
27 6D+2 0.02501 0.01251 0.01251 0.00000
28 6D-2 0.01928 0.00964 0.00964 0.00000
29 3 N 1S 1.99892 0.99946 0.99946 0.00000
30 2S 0.81157 0.40579 0.40579 0.00000
31 3S 0.79819 0.39909 0.39909 0.00000
32 4PX 0.54996 0.27498 0.27498 0.00000
33 4PY 0.93105 0.46552 0.46552 0.00000
34 4PZ 0.74865 0.37432 0.37432 0.00000
35 5PX 0.46709 0.23354 0.23354 0.00000
36 5PY 0.51506 0.25753 0.25753 0.00000
37 5PZ 0.28502 0.14251 0.14251 0.00000
38 6D 0 0.02129 0.01064 0.01064 0.00000
39 6D+1 0.00953 0.00476 0.00476 0.00000
40 6D-1 0.01511 0.00755 0.00755 0.00000
41 6D+2 0.00882 0.00441 0.00441 0.00000
42 6D-2 0.00785 0.00393 0.00393 0.00000
43 4 N 1S 1.99892 0.99946 0.99946 0.00000
44 2S 0.81157 0.40579 0.40579 0.00000
45 3S 0.79819 0.39909 0.39909 0.00000
46 4PX 0.54996 0.27498 0.27498 0.00000
47 4PY 0.93105 0.46552 0.46552 0.00000
48 4PZ 0.74865 0.37432 0.37432 0.00000
49 5PX 0.46709 0.23354 0.23354 0.00000
50 5PY 0.51506 0.25753 0.25753 0.00000
51 5PZ 0.28502 0.14251 0.14251 0.00000
52 6D 0 0.02129 0.01064 0.01064 0.00000
53 6D+1 0.00953 0.00476 0.00476 0.00000
54 6D-1 0.01511 0.00755 0.00755 0.00000
55 6D+2 0.00882 0.00441 0.00441 0.00000
56 6D-2 0.00785 0.00393 0.00393 0.00000
57 5 N 1S 1.99892 0.99946 0.99946 0.00000
58 2S 0.81157 0.40579 0.40579 0.00000
59 3S 0.79819 0.39909 0.39909 0.00000
60 4PX 0.54996 0.27498 0.27498 0.00000
61 4PY 0.93105 0.46552 0.46552 0.00000
62 4PZ 0.74865 0.37432 0.37432 0.00000
63 5PX 0.46709 0.23354 0.23354 0.00000
64 5PY 0.51506 0.25753 0.25753 0.00000
65 5PZ 0.28502 0.14251 0.14251 0.00000
66 6D 0 0.02129 0.01064 0.01064 0.00000
67 6D+1 0.00953 0.00476 0.00476 0.00000
68 6D-1 0.01511 0.00755 0.00755 0.00000
69 6D+2 0.00882 0.00441 0.00441 0.00000
70 6D-2 0.00785 0.00393 0.00393 0.00000
71 6 N 1S 1.99892 0.99946 0.99946 0.00000
72 2S 0.81157 0.40579 0.40579 0.00000
73 3S 0.79819 0.39909 0.39909 0.00000
74 4PX 0.54996 0.27498 0.27498 0.00000
75 4PY 0.93105 0.46552 0.46552 0.00000
76 4PZ 0.74865 0.37432 0.37432 0.00000
77 5PX 0.46709 0.23354 0.23354 0.00000
78 5PY 0.51506 0.25753 0.25753 0.00000
79 5PZ 0.28502 0.14251 0.14251 0.00000
80 6D 0 0.02129 0.01064 0.01064 0.00000
81 6D+1 0.00953 0.00476 0.00476 0.00000
82 6D-1 0.01511 0.00755 0.00755 0.00000
83 6D+2 0.00882 0.00441 0.00441 0.00000
84 6D-2 0.00785 0.00393 0.00393 0.00000
85 7 H 1S 0.75790 0.37895 0.37895 0.00000
86 2S 0.12568 0.06284 0.06284 0.00000
87 3PX 0.00477 0.00238 0.00238 0.00000
88 3PY 0.00256 0.00128 0.00128 0.00000
89 3PZ 0.02474 0.01237 0.01237 0.00000
90 8 H 1S 0.75790 0.37895 0.37895 0.00000
91 2S 0.12568 0.06284 0.06284 0.00000
92 3PX 0.00477 0.00238 0.00238 0.00000
93 3PY 0.00256 0.00128 0.00128 0.00000
94 3PZ 0.02474 0.01237 0.01237 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.469182 -0.023485 0.521560 0.521560 -0.082574 -0.082574
2 C -0.023485 4.469182 -0.082574 -0.082574 0.521560 0.521560
3 N 0.521560 -0.082574 6.461579 -0.048736 0.349263 -0.011188
4 N 0.521560 -0.082574 -0.048736 6.461579 -0.011188 0.349263
5 N -0.082574 0.521560 0.349263 -0.011188 6.461579 -0.048736
6 N -0.082574 0.521560 -0.011188 0.349263 -0.048736 6.461579
7 H 0.425109 -0.000602 -0.024827 -0.024827 0.003008 0.003008
8 H -0.000602 0.425109 0.003008 0.003008 -0.024827 -0.024827
7 8
1 C 0.425109 -0.000602
2 C -0.000602 0.425109
3 N -0.024827 0.003008
4 N -0.024827 0.003008
5 N 0.003008 -0.024827
6 N 0.003008 -0.024827
7 H 0.534764 0.000021
8 H 0.000021 0.534764
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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 N 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
7 8
1 C 0.000000 0.000000
2 C 0.000000 0.000000
3 N 0.000000 0.000000
4 N 0.000000 0.000000
5 N 0.000000 0.000000
6 N 0.000000 0.000000
7 H 0.000000 0.000000
8 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.251825 0.000000
2 C 0.251825 0.000000
3 N -0.168085 0.000000
4 N -0.168085 0.000000
5 N -0.168085 0.000000
6 N -0.168085 0.000000
7 H 0.084345 0.000000
8 H 0.084345 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 0.336170 0.000000
2 C 0.336170 0.000000
3 N -0.168085 0.000000
4 N -0.168085 0.000000
5 N -0.168085 0.000000
6 N -0.168085 0.000000
Electronic spatial extent (au): <R**2>= 371.5689
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= -33.0773 YY= -44.0438 ZZ= -27.9260
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.9384 YY= -9.0281 ZZ= 7.0897
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= -30.2809 YYYY= -257.4886 ZZZZ= -180.6402 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -41.8895 XXZZ= -44.2537 YYZZ= -88.3808
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.128576748110D+02 E-N=-1.114834701630D+03 KE= 2.941834373279D+02
Symmetry AG KE= 8.995058700796D+01
Symmetry B1G KE= 3.040541852211D+00
Symmetry B2G KE= 2.589740750057D+00
Symmetry B3G KE= 5.292761442196D+01
Symmetry AU KE= 2.129422857642D-17
Symmetry B1U KE= 8.733934581213D+01
Symmetry B2U KE= 5.591891564446D+01
Symmetry B3U KE= 2.416691839096D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (B2U)--O -15.663225 22.126678
2 (AG)--O -15.663188 22.127684
3 (B3G)--O -15.662354 22.131742
4 (B1U)--O -15.662351 22.132098
5 (B1U)--O -11.343606 16.026064
6 (AG)--O -11.343571 16.026499
7 (AG)--O -1.443313 1.898515
8 (B2U)--O -1.338839 2.179792
9 (B1U)--O -1.192893 1.995512
10 (B3G)--O -1.026530 2.159583
11 (AG)--O -0.960094 1.805912
12 (B2U)--O -0.789794 1.848573
13 (AG)--O -0.750326 1.292410
14 (B1U)--O -0.698910 1.368272
15 (B3U)--O -0.645238 1.208346
16 (B2U)--O -0.562920 1.804414
17 (B1U)--O -0.531837 2.147726
18 (AG)--O -0.524718 1.824273
19 (B1G)--O -0.494740 1.520271
20 (B2G)--O -0.433141 1.294870
21 (B3G)--O -0.416195 2.172482
22 (AU)--V 0.035234 1.824348
23 (B3U)--V 0.085765 1.438911
24 (B1U)--V 0.204981 0.612724
25 (AG)--V 0.205132 0.641099
26 (B2G)--V 0.293657 1.911716
27 (B3G)--V 0.325884 1.660355
28 (AG)--V 0.353526 1.657892
29 (B2U)--V 0.433271 1.133510
30 (B1U)--V 0.482675 2.380637
31 (B1U)--V 0.513205 1.898162
32 (B3G)--V 0.606188 2.270439
33 (B3U)--V 0.646460 1.965619
34 (B2G)--V 0.684359 1.965246
35 (AG)--V 0.691377 2.149893
36 (B2U)--V 0.692705 2.661543
37 (AG)--V 0.724781 2.197325
38 (B1U)--V 0.832016 2.612587
39 (B2U)--V 0.872111 2.086775
40 (B3G)--V 0.898481 3.183945
41 (B1U)--V 0.913528 3.076833
42 (AG)--V 0.914008 2.398543
43 (AG)--V 0.963592 2.151961
44 (B1U)--V 0.973735 2.060135
45 (B1G)--V 0.977976 2.750579
46 (B3G)--V 1.026374 2.371511
47 (B3U)--V 1.035639 2.931376
48 (AU)--V 1.069042 2.935656
49 (AG)--V 1.093922 2.202717
50 (B1U)--V 1.096387 2.725228
51 (B2U)--V 1.138721 2.373524
52 (B3U)--V 1.160992 1.837025
53 (B2G)--V 1.176804 2.951337
54 (B1G)--V 1.279040 2.168425
55 (B2G)--V 1.292134 1.914458
56 (B3G)--V 1.350117 2.924321
57 (B1U)--V 1.382330 2.151257
58 (AU)--V 1.474876 2.325529
59 (B2U)--V 1.543690 2.990595
60 (AG)--V 1.576008 2.626899
61 (AG)--V 1.622255 2.496371
62 (B3G)--V 1.663829 2.847807
63 (B3U)--V 1.690468 2.558928
64 (B2U)--V 1.725189 2.623889
65 (B1G)--V 1.788330 2.804668
66 (B3G)--V 1.796877 2.955500
67 (B2U)--V 1.863549 3.473201
68 (AG)--V 1.894851 3.255747
69 (B1U)--V 1.898837 2.803451
70 (B2G)--V 1.979726 2.579025
71 (B3U)--V 1.983119 2.708508
72 (B1U)--V 2.024064 3.369052
73 (B1U)--V 2.182533 3.622306
74 (B2U)--V 2.316771 3.521103
75 (B3U)--V 2.364415 3.202882
76 (AG)--V 2.365524 3.690919
77 (B3G)--V 2.412894 3.997689
78 (B1G)--V 2.446662 3.361301
79 (AU)--V 2.519076 3.410121
80 (B2G)--V 2.552651 3.549031
81 (AG)--V 2.607741 4.357379
82 (B2U)--V 2.638352 4.264153
83 (B1U)--V 2.665355 4.269746
84 (B3G)--V 2.754438 3.911267
85 (AG)--V 2.769968 4.471897
86 (B2G)--V 2.813408 3.743570
87 (AU)--V 3.008577 3.963912
88 (B2U)--V 3.011147 4.522327
89 (AG)--V 3.080338 4.495459
90 (B1U)--V 3.108690 4.466776
91 (B1U)--V 3.201884 4.865156
92 (B3G)--V 3.221412 4.736350
93 (B3G)--V 3.431041 5.007556
94 (B1U)--V 3.765135 5.119809
Orbital energies and kinetic energies (beta):
1 2
1 (B2U)--O -15.663225 22.126678
2 (AG)--O -15.663188 22.127684
3 (B3G)--O -15.662354 22.131742
4 (B1U)--O -15.662351 22.132098
5 (B1U)--O -11.343606 16.026064
6 (AG)--O -11.343571 16.026499
7 (AG)--O -1.443313 1.898515
8 (B2U)--O -1.338839 2.179792
9 (B1U)--O -1.192893 1.995512
10 (B3G)--O -1.026530 2.159583
11 (AG)--O -0.960094 1.805912
12 (B2U)--O -0.789794 1.848573
13 (AG)--O -0.750326 1.292410
14 (B1U)--O -0.698910 1.368272
15 (B3U)--O -0.645238 1.208346
16 (B2U)--O -0.562920 1.804414
17 (B1U)--O -0.531837 2.147726
18 (AG)--O -0.524718 1.824273
19 (B1G)--O -0.494740 1.520271
20 (B2G)--O -0.433141 1.294870
21 (B3G)--O -0.416195 2.172482
22 (AU)--V 0.035234 1.824348
23 (B3U)--V 0.085765 1.438911
24 (B1U)--V 0.204981 0.612724
25 (AG)--V 0.205132 0.641099
26 (B2G)--V 0.293657 1.911716
27 (B3G)--V 0.325884 1.660355
28 (AG)--V 0.353526 1.657892
29 (B2U)--V 0.433271 1.133510
30 (B1U)--V 0.482675 2.380637
31 (B1U)--V 0.513205 1.898162
32 (B3G)--V 0.606188 2.270439
33 (B3U)--V 0.646460 1.965619
34 (B2G)--V 0.684359 1.965246
35 (AG)--V 0.691377 2.149893
36 (B2U)--V 0.692705 2.661543
37 (AG)--V 0.724781 2.197325
38 (B1U)--V 0.832016 2.612587
39 (B2U)--V 0.872111 2.086775
40 (B3G)--V 0.898481 3.183945
41 (B1U)--V 0.913528 3.076833
42 (AG)--V 0.914008 2.398543
43 (AG)--V 0.963592 2.151961
44 (B1U)--V 0.973735 2.060135
45 (B1G)--V 0.977976 2.750579
46 (B3G)--V 1.026374 2.371511
47 (B3U)--V 1.035639 2.931376
48 (AU)--V 1.069042 2.935656
49 (AG)--V 1.093922 2.202717
50 (B1U)--V 1.096387 2.725228
51 (B2U)--V 1.138721 2.373524
52 (B3U)--V 1.160992 1.837025
53 (B2G)--V 1.176804 2.951337
54 (B1G)--V 1.279040 2.168425
55 (B2G)--V 1.292134 1.914458
56 (B3G)--V 1.350117 2.924321
57 (B1U)--V 1.382330 2.151257
58 (AU)--V 1.474876 2.325529
59 (B2U)--V 1.543690 2.990595
60 (AG)--V 1.576008 2.626899
61 (AG)--V 1.622255 2.496371
62 (B3G)--V 1.663829 2.847807
63 (B3U)--V 1.690468 2.558928
64 (B2U)--V 1.725189 2.623889
65 (B1G)--V 1.788330 2.804668
66 (B3G)--V 1.796877 2.955500
67 (B2U)--V 1.863549 3.473201
68 (AG)--V 1.894851 3.255747
69 (B1U)--V 1.898837 2.803451
70 (B2G)--V 1.979726 2.579025
71 (B3U)--V 1.983119 2.708508
72 (B1U)--V 2.024064 3.369052
73 (B1U)--V 2.182533 3.622306
74 (B2U)--V 2.316771 3.521103
75 (B3U)--V 2.364415 3.202882
76 (AG)--V 2.365524 3.690919
77 (B3G)--V 2.412894 3.997689
78 (B1G)--V 2.446662 3.361301
79 (AU)--V 2.519076 3.410121
80 (B2G)--V 2.552651 3.549031
81 (AG)--V 2.607741 4.357379
82 (B2U)--V 2.638352 4.264153
83 (B1U)--V 2.665355 4.269746
84 (B3G)--V 2.754438 3.911267
85 (AG)--V 2.769968 4.471897
86 (B2G)--V 2.813408 3.743570
87 (AU)--V 3.008577 3.963912
88 (B2U)--V 3.011147 4.522327
89 (AG)--V 3.080338 4.495459
90 (B1U)--V 3.108690 4.466776
91 (B1U)--V 3.201884 4.865156
92 (B3G)--V 3.221412 4.736350
93 (B3G)--V 3.431041 5.007556
94 (B1U)--V 3.765135 5.119809
Total kinetic energy from orbitals= 2.941834373279D+02
Leave Link 601 at Thu Nov 5 22:16:08 2020, MaxMem= 16106127360 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\UMP5-FC\CC-pVDZ\C2H2N4\LOOS\05-Nov-2020\0\\#p
MP5/cc-pvdz pop=full unit=au\\tetrazine\\0,1\C,0,0.,0.,1.2605433129\C
,0,0.,0.,-1.2605433129\N,0,1.1942113731,0.,0.661330014\N,0,-1.19421137
31,0.,0.661330014\N,0,1.1942113731,0.,-0.661330014\N,0,-1.1942113731,0
.,-0.661330014\H,0,0.,0.,2.338174264\H,0,0.,0.,-2.338174264\\Version=E
S64L-G09RevD.01\State=1-AG\HF=-294.6157431\MP2=-295.5116661\MP3=-295.5
152\MP4D=-295.5415556\MP4DQ=-295.5142254\MP4SDTQ=-295.5743134\MP5=-295
.5600125\PUHF=-294.6157431\PMP2-0=-295.5116661\PMP3-0=-295.5152\S2=0.\
S2-1=0.\S2A=0.\RMSD=2.273e-09\PG=D02H [C2"(H1C1.C1H1),SG(N4)]\\@
HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE.
Job cpu time: 0 days 12 hours 15 minutes 45.7 seconds.
File lengths (MBytes): RWF= 50147 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Nov 5 22:16:08 2020.
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