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Ec/output/MP5/pyrimidine_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=pyrimidine_MP5.inp
Output=pyrimidine_MP5.out
Initial command:
MP5
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145462/Gau-21445.inp" -scrdir="/mnt/beegfs/tmpdir/1145462/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 21446.
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 20:37:56 2020, MaxMem= 16106127360 cpu: 0.8
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
----------
pyrimidine
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 2.41518
C 0. 0. -2.60411
C 0. 2.23273 -1.22869
C 0. -2.23273 -1.22869
N 0. 2.26214 1.2962
N 0. -2.26214 1.2962
H 0. 0. 4.4578
H 0. 0. -4.64121
H 0. 4.05149 -2.16352
H 0. -4.05149 -2.16352
NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
MP5
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Leave Link 101 at Thu Nov 5 20:37:56 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 1.278060
2 6 0 0.000000 0.000000 -1.378035
3 6 0 0.000000 1.181508 -0.650197
4 6 0 0.000000 -1.181508 -0.650197
5 7 0 0.000000 1.197074 0.685918
6 7 0 0.000000 -1.197074 0.685918
7 1 0 0.000000 0.000000 2.358968
8 1 0 0.000000 0.000000 -2.456022
9 1 0 0.000000 2.143958 -1.144884
10 1 0 0.000000 -2.143958 -1.144884
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.656095 0.000000
3 C 2.261445 1.387699 0.000000
4 C 2.261445 1.387699 2.363015 0.000000
5 N 1.335522 2.385978 1.336206 2.728159 0.000000
6 N 1.335522 2.385978 2.728159 1.336206 2.394148
7 H 1.080907 3.737003 3.232805 3.232805 2.057202
8 H 3.734082 1.077987 2.158000 2.158000 3.362257
9 H 3.235307 2.156598 1.082140 3.362058 2.061171
10 H 3.235307 2.156598 3.362058 1.082140 3.809768
6 7 8 9 10
6 N 0.000000
7 H 2.057202 0.000000
8 H 3.362257 4.814990 0.000000
9 H 3.809768 4.107741 2.513093 0.000000
10 H 2.061171 4.107741 2.513093 4.287916 0.000000
Stoichiometry C4H4N2
Framework group C2V[C2(HCCH),SGV(C2H2N2)]
Deg. of freedom 9
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.306302
2 6 0 0.000000 0.000000 1.349793
3 6 0 0.000000 1.181508 0.621954
4 6 0 0.000000 -1.181508 0.621954
5 7 0 0.000000 1.197074 -0.714161
6 7 0 0.000000 -1.197074 -0.714161
7 1 0 0.000000 0.000000 -2.387210
8 1 0 0.000000 0.000000 2.427780
9 1 0 0.000000 2.143958 1.116642
10 1 0 0.000000 -2.143958 1.116642
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949
MP5
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Leave Link 202 at Thu Nov 5 20:37:56 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 152 were deleted.
There are 48 symmetry adapted cartesian basis functions of A1 symmetry.
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
There are 44 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 32 symmetry adapted basis functions of B2 symmetry.
104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 209.2515402214 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= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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 20:37:57 2020, MaxMem= 16106127360 cpu: 0.3
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= 104 RedAO= T EigKep= 1.90D-03 NBF= 44 11 17 32
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32
MP5
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Leave Link 302 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 1.2
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
MP5
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Leave Link 303 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 0.3
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= -262.939736275103
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1)
(B2)
Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1)
(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1)
(B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1)
(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1)
(B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2)
(B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1)
Beta Orbitals:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1)
(B2)
Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1)
(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1)
(B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1)
(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1)
(B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2)
(B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
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 20:37:57 2020, MaxMem= 16106127360 cpu: 1.6
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=18895679.
MP5
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IVT= 56822 IEndB= 56822 NGot= 16106127360 MDV= 16098223597
LenX= 16098223597 LenY= 16098211056
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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -262.561514674733
DIIS: error= 3.69D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.561514674733 IErMin= 1 ErrMin= 3.69D-02
ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-01 BMatP= 7.99D-01
IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.486 Goal= None Shift= 0.000
Gap= 0.486 Goal= None Shift= 0.000
GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01
Cycle 2 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.699698759482 Delta-E= -0.138184084749 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 9.00D-03 at cycle 2 NSaved= 2.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 2 IEnMin= 2 EnMin= -262.699698759482 IErMin= 2 ErrMin= 9.00D-03
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-02 BMatP= 7.99D-01
IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02
Coeff-Com: 0.122D+00 0.878D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.111D+00 0.889D+00
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02
Cycle 3 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.712289478188 Delta-E= -0.012590718706 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 2.96D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03
ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 5.79D-02
IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02
Coeff-Com: -0.216D-01 0.183D+00 0.838D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.209D-01 0.178D+00 0.843D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02
Cycle 4 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713573868680 Delta-E= -0.001284390491 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 9.57D-04 at cycle 4 NSaved= 4.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 4 IEnMin= 4 EnMin= -262.713573868680 IErMin= 4 ErrMin= 9.57D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 5.32D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03
Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.549D-02 0.302D-02 0.106D+00 0.897D+00
Gap= 0.479 Goal= None Shift= 0.000
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03
Cycle 5 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713633844664 Delta-E= -0.000059975985 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 3.29D-04 at cycle 5 NSaved= 5.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 5 IEnMin= 5 EnMin= -262.713633844664 IErMin= 5 ErrMin= 3.29D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.76D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.559D-03-0.154D-01-0.582D-01 0.213D+00 0.860D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03
Cycle 6 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713648112065 Delta-E= -0.000014267400 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.57D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.713648112065 IErMin= 6 ErrMin= 1.57D-04
ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 3.37D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
Coeff-Com: 0.635D-03-0.166D-02-0.221D-01-0.727D-01 0.674D-01 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.634D-03-0.166D-02-0.220D-01-0.726D-01 0.673D-01 0.103D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.69D-05 MaxDP=3.29D-04 DE=-1.43D-05 OVMax= 1.01D-03
Cycle 7 Pass 1 IDiag 1:
E= -262.713651323836 Delta-E= -0.000003211771 Rises=F Damp=F
DIIS: error= 6.51D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -262.713651323836 IErMin= 7 ErrMin= 6.51D-05
ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 4.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00
Coeff-Com: 0.129D+01
Coeff: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00
Coeff: 0.129D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04
Cycle 8 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713652442767 Delta-E= -0.000001118931 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 3.37D-05 at cycle 8 NSaved= 8.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 8 IEnMin= 8 EnMin= -262.713652442767 IErMin= 8 ErrMin= 3.37D-05
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 8.73D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00
Coeff-Com: 0.265D+00 0.121D+01
Coeff: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00
Coeff: 0.265D+00 0.121D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04
Cycle 9 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713652785338 Delta-E= -0.000000342572 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 4.56D-06 at cycle 9 NSaved= 9.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 9 IEnMin= 9 EnMin= -262.713652785338 IErMin= 9 ErrMin= 4.56D-06
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01
Coeff-Com: -0.746D-01-0.283D+00 0.129D+01
Coeff: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01
Coeff: -0.746D-01-0.283D+00 0.129D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05
Cycle 10 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713652796082 Delta-E= -0.000000010744 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.65D-06 at cycle 10 NSaved= 10.
MP5
2020-11-06 00:00:20 +01:00
NSaved=10 IEnMin=10 EnMin= -262.713652796082 IErMin=10 ErrMin= 1.65D-06
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01
Coeff-Com: -0.286D-01-0.210D+00 0.314D+00 0.858D+00
Coeff: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01
Coeff: -0.286D-01-0.210D+00 0.314D+00 0.858D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06
Cycle 11 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713652796600 Delta-E= -0.000000000518 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 5.06D-07 at cycle 11 NSaved= 11.
MP5
2020-11-06 00:00:20 +01:00
NSaved=11 IEnMin=11 EnMin= -262.713652796600 IErMin=11 ErrMin= 5.06D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 1.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01
Coeff-Com: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01
Coeff: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01
Coeff: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.18D-10 OVMax= 4.77D-06
Cycle 12 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713652796660 Delta-E= -0.000000000060 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 6.87D-08 at cycle 12 NSaved= 12.
MP5
2020-11-06 00:00:20 +01:00
NSaved=12 IEnMin=12 EnMin= -262.713652796660 IErMin=12 ErrMin= 6.87D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 7.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02
Coeff-Com: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01
Coeff: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02
Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-6.01D-11 OVMax= 6.38D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Cycle 13 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.713652796661 Delta-E= -0.000000000001 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.00D-08 at cycle 13 NSaved= 13.
MP5
2020-11-06 00:00:20 +01:00
NSaved=13 IEnMin=13 EnMin= -262.713652796661 IErMin=13 ErrMin= 1.00D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 2.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03
Coeff-Com: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00
Coeff-Com: 0.127D+01
Coeff: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03
Coeff: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00
Coeff: 0.127D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-1.48D-12 OVMax= 1.34D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
SCF Done: E(UHF) = -262.713652797 A.U. after 13 cycles
NFock= 13 Conv=0.35D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+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 20:37:58 2020, MaxMem= 16106127360 cpu: 8.3
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 1.07D-04
Largest core mixing into a valence orbital is 5.11D-05
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.11D-05
Range of M.O.s used for correlation: 7 104
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
MP5
2020-11-06 00:00:20 +01:00
Leave Link 801 at Thu Nov 5 20:37:58 2020, MaxMem= 16106127360 cpu: 0.7
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= 98 LenV= 16105667490
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
LTotAB= 23532201 MaxLAS= 17516961 LenRXY= 0
MP5
2020-11-06 00:00:20 +01:00
NonZer= 47676743 LenScr= 72089600 LnRSAI= 34680044
LnScr1= 52625408 LExtra= 0 Total= 194999524
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 98.
MP5
2020-11-06 00:00:20 +01:00
(rs|ai) integrals will be sorted in core.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Complete sort for second half transformation.
Second half transformation complete.
MP5
2020-11-06 00:00:20 +01:00
ModeAB= 4 MOrb= 98 LenV= 16105667490
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
LTotAB= 0 MaxLAS= 17516961 LenRXY= 0
NonZer= 24144542 LenScr= 36765696 LnRSAI= 34680044
MP5
2020-11-06 00:00:20 +01:00
LnScr1= 52625408 LExtra= 0 Total= 136143419
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 98.
MP5
2020-11-06 00:00:20 +01:00
(rs|ai) integrals will be sorted in core.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4202471513D-01 E2= -0.1124625019D+00
alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00
beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00
ANorm= 0.1139416153D+01
MP5
2020-11-06 00:00:20 +01:00
E2 = -0.8300574918D+00 EUMP2 = -0.26354371028848D+03
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.26271365280D+03 E(PMP2)= -0.26354371029D+03
MP5
2020-11-06 00:00:20 +01:00
Leave Link 804 at Thu Nov 5 20:38:06 2020, MaxMem= 16106127360 cpu: 60.3
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)= -0.26356326501D+03
MP4(D)= -0.21764519D-01
MP4(S)= -0.83655564D-02
MP4(R+Q)= 0.22803319D-01
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 580.07 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MP4(T)= -0.42327664D-01
E3= -0.19554720D-01 EUMP3= -0.26356326501D+03
E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03
E4(SDQ)= -0.73267571D-02 UMP4(SDQ)= -0.26357059177D+03
E4(SDTQ)= -0.49654421D-01 UMP4(SDTQ)= -0.26361291943D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.26336807195D+03 E(CISD,4)= -0.26334581453D+03
Largest amplitude= 6.73D-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 -262.713653 -263.543710 -263.563265 -263.612919
s+1,s+2 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+3 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+4 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+5 0.00000 0.00000 -262.713653
s+1 to s+6 0.00000 0.00000 -262.713653
MP5
2020-11-06 00:00:20 +01:00
Leave Link 916 at Thu Nov 5 20:39:35 2020, MaxMem= 16106127360 cpu: 706.0
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 973326060 words of disk space.
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 3298.61 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Disk space used for TT scratch files : 1929781125 words
E5TTaaa = 0.94476671D-05
MP5
2020-11-06 00:00:20 +01:00
E5TTaab = -0.13524814D-02
E5TTabb = -0.13524814D-02
E5TTbbb = 0.94476671D-05
E5TT = -0.26860674D-02
E5TQ2 = 0.10497723D-01
EQQ2 = -0.62885481D-02
EMP5QQ(I) = 0.17693542720D-02
Time for triples= 3770.40 seconds.
EMP5DT = 0.48738603331D-02
EMP5(ST+TQ(I)) = 0.36492970898D-02
EMP5DQ = 0.24855382693D-02
EMP5DD = -0.45008776373D-02
EMP5SS = -0.19193474091D-02
EMP5SD = 0.13945321662D-02
DEMP5 = 0.92754642823D-02 MP5 = -0.26360364396D+03
Pade Approximates from MP energies
[1,0] = -0.26356373680D+03
[1,1] = -0.26353100627D+03
[2,1] = -0.26360764125D+03
Leave Link 915 at Thu Nov 5 22:53:49 2020, MaxMem= 16106127360 cpu: 61038.7
(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 (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2)
(B1)
Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2)
(A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1)
(B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
(B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2)
(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2)
(B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2)
(A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1)
Beta Orbitals:
Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2)
(B1)
Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2)
(A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1)
(B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
(B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2)
(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2)
(B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2)
(A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232
Alpha occ. eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453
Alpha occ. eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354
Alpha occ. eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258
Alpha occ. eigenvalues -- -0.37562
Alpha virt. eigenvalues -- 0.10404 0.11839 0.18598 0.22188 0.23113
Alpha virt. eigenvalues -- 0.24770 0.32782 0.38097 0.38122 0.46976
Alpha virt. eigenvalues -- 0.49427 0.50857 0.53769 0.64679 0.65244
Alpha virt. eigenvalues -- 0.69416 0.71501 0.71556 0.72541 0.72795
Alpha virt. eigenvalues -- 0.74373 0.81420 0.81921 0.83159 0.91803
Alpha virt. eigenvalues -- 0.94734 0.94935 0.97837 1.05910 1.06760
Alpha virt. eigenvalues -- 1.07336 1.08958 1.14299 1.15436 1.18869
Alpha virt. eigenvalues -- 1.18877 1.23059 1.25217 1.29692 1.30073
Alpha virt. eigenvalues -- 1.30440 1.36956 1.41331 1.51473 1.52254
Alpha virt. eigenvalues -- 1.56029 1.68204 1.72268 1.76127 1.76428
Alpha virt. eigenvalues -- 1.81504 1.81623 1.90165 1.90472 1.93010
Alpha virt. eigenvalues -- 1.93550 1.98890 1.98964 2.04510 2.10375
Alpha virt. eigenvalues -- 2.14145 2.14887 2.25120 2.26534 2.30938
Alpha virt. eigenvalues -- 2.40506 2.45804 2.47155 2.49624 2.51158
Alpha virt. eigenvalues -- 2.57249 2.67824 2.74661 2.80796 2.88872
Alpha virt. eigenvalues -- 2.89724 3.02272 3.06779 3.13412 3.21299
Alpha virt. eigenvalues -- 3.27569 3.30007 3.77174
Beta occ. eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232
Beta occ. eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453
Beta occ. eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354
Beta occ. eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258
Beta occ. eigenvalues -- -0.37562
Beta virt. eigenvalues -- 0.10404 0.11839 0.18598 0.22188 0.23113
Beta virt. eigenvalues -- 0.24770 0.32782 0.38097 0.38122 0.46976
Beta virt. eigenvalues -- 0.49427 0.50857 0.53769 0.64679 0.65244
Beta virt. eigenvalues -- 0.69416 0.71501 0.71556 0.72541 0.72795
Beta virt. eigenvalues -- 0.74373 0.81420 0.81921 0.83159 0.91803
Beta virt. eigenvalues -- 0.94734 0.94935 0.97837 1.05910 1.06760
Beta virt. eigenvalues -- 1.07336 1.08958 1.14299 1.15436 1.18869
Beta virt. eigenvalues -- 1.18877 1.23059 1.25217 1.29692 1.30073
Beta virt. eigenvalues -- 1.30440 1.36956 1.41331 1.51473 1.52254
Beta virt. eigenvalues -- 1.56029 1.68204 1.72268 1.76127 1.76428
Beta virt. eigenvalues -- 1.81504 1.81623 1.90165 1.90472 1.93010
Beta virt. eigenvalues -- 1.93550 1.98890 1.98964 2.04510 2.10375
Beta virt. eigenvalues -- 2.14145 2.14887 2.25120 2.26534 2.30938
Beta virt. eigenvalues -- 2.40506 2.45804 2.47155 2.49624 2.51158
Beta virt. eigenvalues -- 2.57249 2.67824 2.74661 2.80796 2.88872
Beta virt. eigenvalues -- 2.89724 3.02272 3.06779 3.13412 3.21299
Beta virt. eigenvalues -- 3.27569 3.30007 3.77174
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(B2)--O (A1)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232
1 1 C 1S 0.00000 0.00016 0.99727 0.00040 0.00000
2 2S 0.00000 0.00033 0.01775 0.00004 0.00000
3 3S 0.00000 0.00342 -0.00268 0.00193 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00003 0.00000 0.00000 0.00000 0.00002
6 4PZ 0.00000 0.00000 0.00055 0.00008 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00147 0.00000 0.00000 0.00000 -0.00102
9 5PZ 0.00000 0.00198 0.00077 0.00251 0.00000
10 6D 0 0.00000 0.00043 0.00021 0.00010 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.00059 0.00000 0.00000 0.00000 0.00019
13 6D+2 0.00000 0.00058 -0.00092 -0.00019 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00003 -0.00009 0.01715 0.00000
16 2S 0.00000 0.00012 0.00049 0.00009 0.00000
17 3S 0.00000 -0.00341 -0.00665 0.00031 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00017 0.00000 0.00000 0.00000 -0.00018
20 4PZ 0.00000 0.00011 0.00000 -0.00001 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00116 0.00000 0.00000 0.00000 0.00354
23 5PZ 0.00000 0.00274 0.00380 0.00109 0.00000
24 6D 0 0.00000 -0.00018 -0.00002 -0.00033 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00021 0.00000 0.00000 0.00000 0.00006
27 6D+2 0.00000 -0.00015 0.00019 0.00048 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00007 0.00006 -0.00034 0.70505 0.70519
30 2S 0.00011 0.00004 -0.00008 0.01266 0.01272
31 3S 0.00097 0.00402 0.00445 -0.00233 -0.00538
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00001 0.00003 -0.00004 -0.00003 0.00008
34 4PZ 0.00006 0.00001 -0.00012 -0.00035 -0.00035
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00057 -0.00160 -0.00320 -0.00022 0.00138
37 5PZ -0.00172 -0.00137 -0.00083 -0.00100 -0.00240
38 6D 0 -0.00043 -0.00048 0.00021 0.00032 0.00035
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00003 0.00015 0.00005 0.00000 0.00000
41 6D+2 -0.00009 -0.00018 -0.00012 -0.00059 -0.00038
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00007 0.00006 -0.00034 0.70505 -0.70519
44 2S -0.00011 0.00004 -0.00008 0.01266 -0.01272
45 3S -0.00097 0.00402 0.00445 -0.00233 0.00538
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00001 -0.00003 0.00004 0.00003 0.00008
48 4PZ -0.00006 0.00001 -0.00012 -0.00035 0.00035
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00057 0.00160 0.00320 0.00022 0.00138
51 5PZ 0.00172 -0.00137 -0.00083 -0.00100 0.00240
52 6D 0 0.00043 -0.00048 0.00021 0.00032 -0.00035
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00003 -0.00015 -0.00005 0.00000 0.00000
55 6D+2 0.00009 -0.00018 -0.00012 -0.00059 0.00038
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.70520 0.70522 -0.00022 -0.00014 -0.00018
58 2S 0.01215 0.01229 0.00067 0.00060 0.00029
59 3S -0.00604 -0.00723 -0.00329 -0.00304 -0.00103
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00137 -0.00126 -0.00013 0.00003 0.00006
62 4PZ 0.00082 0.00084 -0.00005 0.00010 0.00013
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00131 0.00196 0.00186 0.00082 -0.00045
65 5PZ -0.00074 -0.00158 -0.00045 -0.00119 -0.00150
66 6D 0 0.00004 0.00025 -0.00020 -0.00020 -0.00022
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00003 0.00019 -0.00012 -0.00005 -0.00002
69 6D+2 -0.00019 -0.00014 0.00031 0.00019 0.00015
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.70520 0.70522 -0.00022 -0.00014 0.00018
72 2S -0.01215 0.01229 0.00067 0.00060 -0.00029
73 3S 0.00604 -0.00723 -0.00329 -0.00304 0.00103
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.00137 0.00126 0.00013 -0.00003 0.00006
76 4PZ -0.00082 0.00084 -0.00005 0.00010 -0.00013
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00131 -0.00196 -0.00186 -0.00082 -0.00045
79 5PZ 0.00074 -0.00158 -0.00045 -0.00119 0.00150
80 6D 0 -0.00004 0.00025 -0.00020 -0.00020 0.00022
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00003 -0.00019 0.00012 0.00005 -0.00002
83 6D+2 0.00019 -0.00014 0.00031 0.00019 -0.00015
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.00024 -0.00036 0.00024 0.00000
86 2S 0.00000 0.00040 0.00119 0.00079 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00027 0.00000 0.00000 0.00000 0.00006
89 3PZ 0.00000 -0.00018 -0.00040 -0.00008 0.00000
90 8 H 1S 0.00000 -0.00011 -0.00010 0.00004 0.00000
91 2S 0.00000 -0.00078 -0.00105 -0.00021 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00012 0.00000 0.00000 0.00000 -0.00006
94 3PZ 0.00000 -0.00008 -0.00006 -0.00027 0.00000
95 9 H 1S 0.00002 -0.00018 0.00016 -0.00036 -0.00018
96 2S 0.00039 0.00040 0.00086 0.00094 0.00076
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00002 0.00008 0.00012 0.00031 0.00022
99 3PZ 0.00018 0.00017 -0.00001 0.00027 0.00029
100 10 H 1S -0.00002 -0.00018 0.00016 -0.00036 0.00018
101 2S -0.00039 0.00040 0.00086 0.00094 -0.00076
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00002 -0.00008 -0.00012 -0.00031 0.00022
104 3PZ -0.00018 0.00017 -0.00001 0.00027 -0.00029
6 7 8 9 10
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453
1 1 C 1S 0.00016 -0.10389 0.00000 0.09052 0.00000
2 2S 0.00004 0.20829 0.00000 -0.18639 0.00000
3 3S 0.00064 0.06205 0.00000 -0.11590 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.17247 0.00000 -0.22546
6 4PZ 0.00000 0.08782 0.00000 -0.02021 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.01671 0.00000 -0.02208
9 5PZ 0.00042 0.00281 0.00000 -0.03914 0.00000
10 6D 0 0.00007 -0.00311 0.00000 0.00709 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.03301 0.00000 -0.02087
13 6D+2 -0.00007 -0.01761 0.00000 0.01475 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.99710 -0.04405 0.00000 -0.14614 0.00000
16 2S 0.01862 0.08419 0.00000 0.28407 0.00000
17 3S -0.01064 0.08712 0.00000 0.16231 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.05625 0.00000 0.20577
20 4PZ -0.00003 -0.04597 0.00000 -0.06018 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00255 0.00000 0.04873
23 5PZ 0.00251 -0.04363 0.00000 -0.02016 0.00000
24 6D 0 0.00050 0.00208 0.00000 -0.00400 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.01469 0.00000 -0.01900
27 6D+2 -0.00039 -0.00593 0.00000 -0.01565 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01246 -0.06838 -0.08004 -0.08714 -0.10901
30 2S -0.00053 0.13819 0.15775 0.17724 0.22919
31 3S 0.00344 0.01584 0.08854 0.11311 0.16532
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00004 -0.03342 -0.00018 -0.07950 0.01592
34 4PZ -0.00007 -0.06929 -0.10079 0.07316 0.08136
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00182 0.01462 -0.01783 -0.03528 -0.01984
37 5PZ 0.00007 0.00593 -0.00668 0.01781 0.02661
38 6D 0 -0.00004 0.01447 0.02195 -0.00597 0.00101
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00003 0.00093 0.00166 -0.01409 -0.00859
41 6D+2 0.00036 -0.00100 0.00173 -0.01237 -0.00602
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01246 -0.06838 0.08004 -0.08714 0.10901
44 2S -0.00053 0.13819 -0.15775 0.17724 -0.22919
45 3S 0.00344 0.01584 -0.08854 0.11311 -0.16532
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00004 0.03342 -0.00018 0.07950 0.01592
48 4PZ -0.00007 -0.06929 0.10079 0.07316 -0.08136
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00182 -0.01462 -0.01783 0.03528 -0.01984
51 5PZ 0.00007 0.00593 0.00668 0.01781 -0.02661
52 6D 0 -0.00004 0.01447 -0.02195 -0.00597 -0.00101
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00003 -0.00093 0.00166 0.01409 -0.00859
55 6D+2 0.00036 -0.00100 -0.00173 -0.01237 0.00602
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00002 -0.11346 -0.13103 0.03918 0.05512
58 2S 0.00012 0.22597 0.26760 -0.08325 -0.11913
59 3S -0.00096 0.22316 0.24502 -0.06639 -0.13523
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00001 -0.07938 -0.04142 0.05684 0.07703
62 4PZ 0.00000 0.03675 0.06009 0.08024 0.13084
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00040 -0.03719 -0.01193 0.02049 0.03412
65 5PZ -0.00017 0.02190 0.02169 0.03248 0.06547
66 6D 0 0.00004 0.00366 0.01109 0.00918 0.00911
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00004 0.00211 0.00213 -0.00816 -0.00872
69 6D+2 -0.00003 -0.00984 -0.00378 0.00710 0.00582
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00002 -0.11346 0.13103 0.03918 -0.05512
72 2S 0.00012 0.22597 -0.26760 -0.08325 0.11913
73 3S -0.00096 0.22316 -0.24502 -0.06639 0.13523
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00001 0.07938 -0.04142 -0.05684 0.07703
76 4PZ 0.00000 0.03675 -0.06009 0.08024 -0.13084
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.00040 0.03719 -0.01193 -0.02049 0.03412
79 5PZ -0.00017 0.02190 -0.02169 0.03248 -0.06547
80 6D 0 0.00004 0.00366 -0.01109 0.00918 -0.00911
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00004 -0.00211 0.00213 0.00816 -0.00872
83 6D+2 -0.00003 -0.00984 0.00378 0.00710 -0.00582
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00002 0.04373 0.00000 -0.07702 0.00000
86 2S 0.00008 -0.00028 0.00000 -0.01822 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00587 0.00000 -0.00408
89 3PZ -0.00004 0.00921 0.00000 -0.01095 0.00000
90 8 H 1S -0.00061 0.01684 0.00000 0.10763 0.00000
91 2S 0.00062 0.01087 0.00000 0.00843 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00315 0.00000 0.00417
94 3PZ 0.00057 -0.00247 0.00000 -0.01715 0.00000
95 9 H 1S 0.00015 0.02738 0.04679 0.06400 0.15576
96 2S 0.00044 -0.00574 0.00583 0.00933 0.02594
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00012 -0.00488 -0.00585 -0.00972 -0.01731
99 3PZ -0.00008 -0.00452 -0.00664 -0.00154 -0.00680
100 10 H 1S 0.00015 0.02738 -0.04679 0.06400 -0.15576
101 2S 0.00044 -0.00574 -0.00583 0.00933 -0.02594
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00012 0.00488 -0.00585 0.00972 -0.01731
104 3PZ -0.00008 -0.00452 0.00664 -0.00154 0.00680
11 12 13 14 15
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354
1 1 C 1S -0.11010 0.03082 0.00000 0.03515 0.00000
2 2S 0.23856 -0.06357 0.00000 -0.07931 0.00000
3 3S 0.16890 -0.07991 0.00000 -0.04842 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.27067 0.00000 0.04438
6 4PZ -0.05725 0.22383 0.00000 0.16573 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.04449 0.00000 0.03977
9 5PZ 0.01546 0.06507 0.00000 0.07833 0.00000
10 6D 0 -0.00366 0.00725 0.00000 -0.01755 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.01116 0.00000 -0.01478
13 6D+2 -0.01034 -0.00326 0.00000 -0.01317 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.09974 -0.01553 0.00000 -0.04028 0.00000
16 2S 0.19568 0.03618 0.00000 0.07701 0.00000
17 3S 0.22423 0.04505 0.00000 0.08656 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.26365 0.00000 -0.23161
20 4PZ 0.02949 -0.14711 0.00000 0.35924 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.11226 0.00000 -0.06319
23 5PZ -0.03856 -0.06670 0.00000 0.13173 0.00000
24 6D 0 -0.00287 0.00772 0.00000 0.01969 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.01214 0.00000 0.02825
27 6D+2 -0.00802 0.00281 0.00000 0.01392 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.03994 0.03155 -0.01367 0.04706 0.01795
30 2S -0.08380 -0.06187 0.02787 -0.10748 -0.04695
31 3S -0.09732 -0.08801 0.01950 -0.08670 -0.04490
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.11580 -0.21775 -0.09855 0.05356 0.30608
34 4PZ 0.16235 -0.08438 0.26440 -0.05753 0.08993
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.01393 -0.05660 -0.01374 0.01576 0.12458
37 5PZ 0.04404 -0.03067 0.05886 -0.01465 0.02780
38 6D 0 -0.01834 0.00119 -0.01339 0.02188 -0.01540
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00467 0.00293 -0.00171 -0.00956 0.01082
41 6D+2 -0.00570 -0.00346 -0.00527 0.01129 -0.00474
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.03994 0.03155 0.01367 0.04706 -0.01795
44 2S -0.08380 -0.06187 -0.02787 -0.10748 0.04695
45 3S -0.09732 -0.08801 -0.01950 -0.08670 0.04490
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.11580 0.21775 -0.09855 -0.05356 0.30608
48 4PZ 0.16235 -0.08438 -0.26440 -0.05753 -0.08993
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.01393 0.05660 -0.01374 -0.01576 0.12458
51 5PZ 0.04404 -0.03067 -0.05886 -0.01465 -0.02780
52 6D 0 -0.01834 0.00119 0.01339 0.02188 0.01540
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00467 -0.00293 -0.00171 0.00956 0.01082
55 6D+2 -0.00570 -0.00346 0.00527 0.01129 0.00474
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03951 0.00624 0.00713 -0.04713 -0.01095
58 2S -0.08634 -0.01473 -0.01626 0.10464 0.02977
59 3S -0.08778 -0.02957 -0.01349 0.12898 0.04080
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.11055 -0.12071 -0.14345 0.03020 0.10470
62 4PZ -0.17066 0.06078 -0.23452 -0.02180 -0.14933
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03951 0.00624 -0.00713 -0.04713 0.01095
72 2S -0.08634 -0.01473 0.01626 0.10464 -0.02977
73 3S -0.08778 -0.02957 0.01349 0.12898 -0.04080
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.11055 0.12071 -0.14345 -0.03020 0.10470
76 4PZ -0.17066 0.06078 0.23452 -0.02180 0.14933
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78 5PY 0.04882 0.06617 -0.07165 -0.03435 0.07243
79 5PZ -0.06414 0.03215 0.11486 -0.01794 0.07717
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82 6D-1 -0.00562 0.01320 0.00903 0.00131 0.01842
83 6D+2 -0.00760 -0.00625 0.00838 0.00032 -0.00211
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.15993 -0.19648 0.00000 -0.18420 0.00000
86 2S 0.03034 -0.04152 0.00000 -0.04208 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00326 0.00000 -0.00203
89 3PZ 0.01803 -0.01947 0.00000 -0.01357 0.00000
90 8 H 1S 0.13244 -0.08316 0.00000 0.35517 0.00000
91 2S 0.03085 -0.01142 0.00000 0.11387 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00390 0.00000 -0.00846
94 3PZ -0.01647 0.00675 0.00000 -0.02643 0.00000
95 9 H 1S -0.06430 -0.20778 0.04623 -0.05901 0.24136
96 2S -0.02227 -0.04848 0.00730 -0.01980 0.08654
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00453 0.01743 -0.00630 0.00530 -0.01425
99 3PZ 0.00628 0.00838 0.00213 -0.00144 -0.00645
100 10 H 1S -0.06430 -0.20778 -0.04623 -0.05901 -0.24136
101 2S -0.02227 -0.04848 -0.00730 -0.01980 -0.08654
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00453 -0.01743 -0.00630 -0.00530 -0.01425
104 3PZ 0.00628 0.00838 -0.00213 -0.00144 0.00645
16 17 18 19 20
(A1)--O (B1)--O (A1)--O (A2)--O (B2)--O
Eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258
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6 4PZ 0.33326 0.00000 -0.08644 0.00000 0.00000
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23 5PZ 0.00641 0.00000 0.04478 0.00000 0.00000
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28 6D-2 0.00000 0.00000 0.00000 0.02356 0.00000
29 3 C 1S -0.01413 0.00000 -0.01389 0.00000 0.01191
30 2S 0.02423 0.00000 0.03770 0.00000 -0.03017
31 3S 0.02104 0.00000 -0.01762 0.00000 -0.04791
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34 4PZ 0.14849 0.00000 -0.17865 0.00000 0.08111
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37 5PZ 0.08141 0.00000 -0.01886 0.00000 -0.06653
38 6D 0 -0.01335 0.00000 0.01514 0.00000 0.00301
39 6D+1 0.00000 -0.01500 0.00000 -0.02598 0.00000
40 6D-1 0.02774 0.00000 0.01629 0.00000 -0.03449
41 6D+2 -0.00603 0.00000 0.00673 0.00000 0.00337
42 6D-2 0.00000 -0.01381 0.00000 -0.00317 0.00000
43 4 C 1S -0.01413 0.00000 -0.01389 0.00000 -0.01191
44 2S 0.02423 0.00000 0.03770 0.00000 0.03017
45 3S 0.02104 0.00000 -0.01762 0.00000 0.04791
46 4PX 0.00000 0.19517 0.00000 -0.24286 0.00000
47 4PY -0.13509 0.00000 -0.06087 0.00000 -0.11393
48 4PZ 0.14849 0.00000 -0.17865 0.00000 -0.08111
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50 5PY -0.04584 0.00000 -0.02469 0.00000 -0.04166
51 5PZ 0.08141 0.00000 -0.01886 0.00000 0.06653
52 6D 0 -0.01335 0.00000 0.01514 0.00000 -0.00301
53 6D+1 0.00000 -0.01500 0.00000 0.02598 0.00000
54 6D-1 -0.02774 0.00000 -0.01629 0.00000 -0.03449
55 6D+2 -0.00603 0.00000 0.00673 0.00000 -0.00337
56 6D-2 0.00000 0.01381 0.00000 -0.00317 0.00000
57 5 N 1S 0.02874 0.00000 0.05582 0.00000 -0.03813
58 2S -0.06611 0.00000 -0.12831 0.00000 0.09455
59 3S -0.08758 0.00000 -0.18266 0.00000 0.10256
60 4PX 0.00000 0.25293 0.00000 0.31981 0.00000
61 4PY -0.21375 0.00000 -0.17607 0.00000 0.35623
62 4PZ -0.07083 0.00000 0.27317 0.00000 -0.13340
63 5PX 0.00000 0.16535 0.00000 0.25384 0.00000
64 5PY -0.12076 0.00000 -0.16112 0.00000 0.28487
65 5PZ -0.00657 0.00000 0.20415 0.00000 -0.11923
66 6D 0 -0.01595 0.00000 0.01166 0.00000 -0.00076
67 6D+1 0.00000 0.00983 0.00000 0.01848 0.00000
68 6D-1 0.00242 0.00000 -0.00673 0.00000 0.00231
69 6D+2 -0.01454 0.00000 -0.00659 0.00000 0.01441
70 6D-2 0.00000 -0.01905 0.00000 -0.01302 0.00000
71 6 N 1S 0.02874 0.00000 0.05582 0.00000 0.03813
72 2S -0.06611 0.00000 -0.12831 0.00000 -0.09455
73 3S -0.08758 0.00000 -0.18266 0.00000 -0.10256
74 4PX 0.00000 0.25293 0.00000 -0.31981 0.00000
75 4PY 0.21375 0.00000 0.17607 0.00000 0.35623
76 4PZ -0.07083 0.00000 0.27317 0.00000 0.13340
77 5PX 0.00000 0.16535 0.00000 -0.25384 0.00000
78 5PY 0.12076 0.00000 0.16112 0.00000 0.28487
79 5PZ -0.00657 0.00000 0.20415 0.00000 0.11923
80 6D 0 -0.01595 0.00000 0.01166 0.00000 0.00076
81 6D+1 0.00000 0.00983 0.00000 -0.01848 0.00000
82 6D-1 -0.00242 0.00000 0.00673 0.00000 0.00231
83 6D+2 -0.01454 0.00000 -0.00659 0.00000 -0.01441
84 6D-2 0.00000 0.01905 0.00000 -0.01302 0.00000
85 7 H 1S -0.22962 0.00000 0.19109 0.00000 0.00000
86 2S -0.08218 0.00000 0.06257 0.00000 0.00000
87 3PX 0.00000 0.00781 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00893
89 3PZ -0.01555 0.00000 0.00851 0.00000 0.00000
90 8 H 1S -0.04182 0.00000 0.16294 0.00000 0.00000
91 2S -0.01995 0.00000 0.10432 0.00000 0.00000
92 3PX 0.00000 0.00546 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00433
94 3PZ 0.00184 0.00000 -0.00662 0.00000 0.00000
95 9 H 1S 0.19244 0.00000 0.00551 0.00000 -0.11890
96 2S 0.06874 0.00000 -0.01145 0.00000 -0.05000
97 3PX 0.00000 0.00647 0.00000 0.00799 0.00000
98 3PY -0.01032 0.00000 0.00326 0.00000 0.00115
99 3PZ -0.00466 0.00000 -0.00604 0.00000 0.00714
100 10 H 1S 0.19244 0.00000 0.00551 0.00000 0.11890
101 2S 0.06874 0.00000 -0.01145 0.00000 0.05000
102 3PX 0.00000 0.00647 0.00000 -0.00799 0.00000
103 3PY 0.01032 0.00000 -0.00326 0.00000 0.00115
104 3PZ -0.00466 0.00000 -0.00604 0.00000 -0.00714
21 22 23 24 25
(B1)--O (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- -0.37562 0.10404 0.11839 0.18598 0.22188
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2 2S 0.00000 0.00000 0.00000 -0.03591 0.00000
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6 4PZ 0.00000 0.00000 0.00000 0.01306 0.00000
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8 5PY 0.00000 0.00000 0.00000 0.00000 -0.06177
9 5PZ 0.00000 0.00000 0.00000 -0.00371 0.00000
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11 6D+1 -0.01465 0.00000 -0.01077 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01223
13 6D+2 0.00000 0.00000 0.00000 0.00424 0.00000
14 6D-2 0.00000 -0.04401 0.00000 0.00000 0.00000
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16 2S 0.00000 0.00000 0.00000 -0.04286 0.00000
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18 4PX 0.36576 0.00000 0.29260 0.00000 0.00000
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20 4PZ 0.00000 0.00000 0.00000 -0.17709 0.00000
21 5PX 0.29971 0.00000 0.58074 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.36359
23 5PZ 0.00000 0.00000 0.00000 -0.71632 0.00000
24 6D 0 0.00000 0.00000 0.00000 -0.00276 0.00000
25 6D+1 -0.01797 0.00000 0.01014 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00389
27 6D+2 0.00000 0.00000 0.00000 0.00605 0.00000
28 6D-2 0.00000 0.04612 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.03927 0.05442
30 2S 0.00000 0.00000 0.00000 -0.03958 -0.06581
31 3S 0.00000 0.00000 0.00000 -0.81614 -1.22129
32 4PX 0.18343 0.31495 -0.17631 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.11434 -0.14931
34 4PZ 0.00000 0.00000 0.00000 -0.06043 -0.06440
35 5PX 0.12233 0.48836 -0.34449 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.36316 -0.83309
37 5PZ 0.00000 0.00000 0.00000 -0.12646 -0.50625
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39 6D+1 0.02224 0.02256 0.03090 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00315 -0.00958
41 6D+2 0.00000 0.00000 0.00000 0.00546 0.01216
42 6D-2 -0.02152 -0.00045 -0.02089 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.03927 -0.05442
44 2S 0.00000 0.00000 0.00000 -0.03958 0.06581
45 3S 0.00000 0.00000 0.00000 -0.81614 1.22129
46 4PX 0.18343 -0.31495 -0.17631 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.11434 -0.14931
48 4PZ 0.00000 0.00000 0.00000 -0.06043 0.06440
49 5PX 0.12233 -0.48836 -0.34449 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.36316 -0.83309
51 5PZ 0.00000 0.00000 0.00000 -0.12646 0.50625
52 6D 0 0.00000 0.00000 0.00000 -0.00889 -0.01106
53 6D+1 0.02224 -0.02256 0.03090 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 -0.00315 -0.00958
55 6D+2 0.00000 0.00000 0.00000 0.00546 -0.01216
56 6D-2 0.02152 -0.00045 0.02089 0.00000 0.00000
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58 2S 0.00000 0.00000 0.00000 -0.01305 0.02894
59 3S 0.00000 0.00000 0.00000 0.05311 -0.06479
60 4PX -0.15322 -0.25801 -0.15498 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.01319 -0.01287
62 4PZ 0.00000 0.00000 0.00000 -0.02492 0.03145
63 5PX -0.12388 -0.38495 -0.21096 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.06743 0.08357
65 5PZ 0.00000 0.00000 0.00000 -0.01591 0.01368
66 6D 0 0.00000 0.00000 0.00000 -0.00174 -0.00446
67 6D+1 0.01037 0.01150 -0.02430 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.00653 -0.00680
69 6D+2 0.00000 0.00000 0.00000 0.00097 0.00066
70 6D-2 0.01669 0.01172 -0.01357 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00227 0.00786
72 2S 0.00000 0.00000 0.00000 -0.01305 -0.02894
73 3S 0.00000 0.00000 0.00000 0.05311 0.06479
74 4PX -0.15322 0.25801 -0.15498 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.01319 -0.01287
76 4PZ 0.00000 0.00000 0.00000 -0.02492 -0.03145
77 5PX -0.12388 0.38495 -0.21096 0.00000 0.00000
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79 5PZ 0.00000 0.00000 0.00000 -0.01591 -0.01368
80 6D 0 0.00000 0.00000 0.00000 -0.00174 0.00446
81 6D+1 0.01037 -0.01150 -0.02430 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00653 -0.00680
83 6D+2 0.00000 0.00000 0.00000 0.00097 -0.00066
84 6D-2 -0.01669 0.01172 0.01357 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.00388 0.00000
86 2S 0.00000 0.00000 0.00000 0.22881 0.00000
87 3PX -0.00864 0.00000 0.01990 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00365
89 3PZ 0.00000 0.00000 0.00000 0.00154 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.02410 0.00000
91 2S 0.00000 0.00000 0.00000 1.46726 0.00000
92 3PX 0.01351 0.00000 0.01524 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00242
94 3PZ 0.00000 0.00000 0.00000 -0.01836 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.02289 0.00526
96 2S 0.00000 0.00000 0.00000 1.01443 1.75412
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101 2S 0.00000 0.00000 0.00000 1.01443 -1.75412
102 3PX 0.00668 -0.01738 -0.00805 0.00000 0.00000
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104 3PZ 0.00000 0.00000 0.00000 -0.00643 0.00732
26 27 28 29 30
(A1)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 0.23113 0.24770 0.32782 0.38097 0.38122
1 1 C 1S 0.07257 0.01409 0.00000 -0.05862 0.00000
2 2S -0.09119 -0.05388 0.00000 0.00439 0.00000
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5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08100
6 4PZ 0.23567 0.04195 0.00000 0.08135 0.00000
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9 5PZ 1.27229 0.45104 0.00000 0.91755 0.00000
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11 6D+1 0.00000 0.00000 0.02032 0.00000 0.00000
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13 6D+2 -0.00452 -0.00860 0.00000 0.01274 0.00000
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15 2 C 1S -0.01341 0.05911 0.00000 -0.03235 0.00000
16 2S 0.02275 -0.11953 0.00000 -0.04133 0.00000
17 3S 0.33607 -0.42076 0.00000 2.11574 0.00000
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20 4PZ 0.06745 -0.10567 0.00000 -0.07278 0.00000
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22 5PY 0.00000 0.00000 0.00000 0.00000 0.94646
23 5PZ 0.51282 -1.65106 0.00000 -0.61835 0.00000
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27 6D+2 0.00453 -0.02154 0.00000 0.01053 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.01669 -0.04227 0.00000 0.00251 0.06472
30 2S -0.01774 0.08911 0.00000 -0.04778 -0.07494
31 3S 0.04554 0.07670 0.00000 0.16080 -1.48714
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51 5PZ -0.03359 0.68523 0.00000 -1.19107 -0.81831
52 6D 0 0.00627 -0.00850 0.00000 -0.00399 0.00115
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55 6D+2 0.00122 0.00740 0.00000 0.00622 -0.00695
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58 2S 0.02759 -0.01812 0.00000 -0.07203 0.05576
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61 4PY -0.03000 -0.00257 0.00000 0.06389 -0.00114
62 4PZ 0.00723 -0.03463 0.00000 -0.05725 0.07370
63 5PX 0.00000 0.00000 0.55374 0.00000 0.00000
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65 5PZ -0.13490 0.07173 0.00000 -0.47266 0.34270
66 6D 0 -0.00831 0.00861 0.00000 -0.02837 0.00209
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68 6D-1 -0.00927 -0.00083 0.00000 0.00417 0.00767
69 6D+2 0.00107 0.00145 0.00000 0.00906 -0.01511
70 6D-2 0.00000 0.00000 -0.00037 0.00000 0.00000
71 6 N 1S -0.00015 -0.01032 0.00000 0.08620 0.08559
72 2S 0.02759 -0.01812 0.00000 -0.07203 -0.05576
73 3S -0.20953 0.38383 0.00000 -1.72872 -1.85302
74 4PX 0.00000 0.00000 0.28446 0.00000 0.00000
75 4PY 0.03000 0.00257 0.00000 -0.06389 -0.00114
76 4PZ 0.00723 -0.03463 0.00000 -0.05725 -0.07370
77 5PX 0.00000 0.00000 0.55374 0.00000 0.00000
78 5PY -0.06623 0.06678 0.00000 -0.29855 -0.32480
79 5PZ -0.13490 0.07173 0.00000 -0.47266 -0.34270
80 6D 0 -0.00831 0.00861 0.00000 -0.02837 -0.00209
81 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000
82 6D-1 0.00927 0.00083 0.00000 -0.00417 0.00767
83 6D+2 0.00107 0.00145 0.00000 0.00906 0.01511
84 6D-2 0.00000 0.00000 0.00037 0.00000 0.00000
85 7 H 1S 0.02418 -0.00738 0.00000 -0.09274 0.00000
86 2S 2.33337 0.69059 0.00000 0.28661 0.00000
87 3PX 0.00000 0.00000 -0.01963 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.01548
89 3PZ 0.02866 0.01142 0.00000 0.00413 0.00000
90 8 H 1S -0.00911 0.01611 0.00000 0.11593 0.00000
91 2S -0.76957 2.08110 0.00000 0.38385 0.00000
92 3PX 0.00000 0.00000 0.02390 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.02662
94 3PZ 0.01011 -0.01750 0.00000 0.01627 0.00000
95 9 H 1S 0.01509 -0.02768 0.00000 0.01464 0.01815
96 2S 0.08004 -1.43202 0.00000 -0.48266 -0.49056
97 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000
98 3PY 0.00161 0.00639 0.00000 0.01078 -0.00910
99 3PZ 0.00318 0.00781 0.00000 -0.00718 0.01244
100 10 H 1S 0.01509 -0.02768 0.00000 0.01464 -0.01815
101 2S 0.08004 -1.43202 0.00000 -0.48266 0.49056
102 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000
103 3PY -0.00161 -0.00639 0.00000 -0.01078 -0.00910
104 3PZ 0.00318 0.00781 0.00000 -0.00718 -0.01244
31 32 33 34 35
(B2)--V (A1)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.46976 0.49427 0.50857 0.53769 0.64679
1 1 C 1S 0.00000 0.05875 0.00000 -0.07003 -0.03101
2 2S 0.00000 0.15020 0.00000 0.25047 -0.24804
3 3S 0.00000 -2.70363 0.00000 1.13045 1.65819
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.08226 0.00000 0.22476 0.00000 0.00000
6 4PZ 0.00000 -0.03515 0.00000 0.23630 -0.05011
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 2.86211 0.00000 -1.18862 0.00000 0.00000
9 5PZ 0.00000 -1.20519 0.00000 0.58941 0.76308
10 6D 0 0.00000 0.03588 0.00000 0.03812 0.07655
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02343 0.00000 -0.01295 0.00000 0.00000
13 6D+2 0.00000 -0.00463 0.00000 0.04698 0.02719
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.08655 0.00000 -0.10631 0.04396
16 2S 0.00000 0.11407 0.00000 0.13800 0.20525
17 3S 0.00000 3.91350 0.00000 3.34931 -1.64206
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.02843 0.00000 0.19249 0.00000 0.00000
20 4PZ 0.00000 -0.12904 0.00000 -0.10769 -0.15820
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.88550 0.00000 3.86963 0.00000 0.00000
23 5PZ 0.00000 -2.29914 0.00000 -2.71153 0.65533
24 6D 0 0.00000 0.08819 0.00000 -0.05145 0.18745
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.02115 0.00000 -0.01197 0.00000 0.00000
27 6D+2 0.00000 -0.05259 0.00000 -0.06058 -0.02965
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.02373 0.02920 0.02595 0.07791 0.02991
30 2S 0.00213 0.15943 -0.06585 -0.00209 0.05755
31 3S -1.51821 -2.09044 -1.54338 -3.23800 0.01109
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.14374 0.00511 0.11772 0.04310 -0.11961
34 4PZ -0.14459 -0.11367 -0.01447 0.12238 0.07029
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.17974 1.79009 1.74045 1.75084 -0.58214
37 5PZ 0.73808 -0.41762 -2.69616 0.88601 0.75979
38 6D 0 -0.01901 -0.04710 0.04407 0.00225 -0.03557
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.01148 0.03839 -0.02381 -0.03242 0.10409
41 6D+2 0.02376 -0.04862 0.03059 0.00160 -0.15958
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02373 0.02920 -0.02595 0.07791 0.02991
44 2S -0.00213 0.15943 0.06585 -0.00209 0.05755
45 3S 1.51821 -2.09044 1.54338 -3.23800 0.01109
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.14374 -0.00511 0.11772 -0.04310 0.11961
48 4PZ 0.14459 -0.11367 0.01447 0.12238 0.07029
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.17974 -1.79009 1.74045 -1.75084 0.58214
51 5PZ -0.73808 -0.41762 2.69616 0.88601 0.75979
52 6D 0 0.01901 -0.04710 -0.04407 0.00225 -0.03557
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.01148 -0.03839 -0.02381 0.03242 -0.10409
55 6D+2 -0.02376 -0.04862 -0.03059 0.00160 -0.15958
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03913 -0.04977 0.03801 -0.02068 -0.00704
58 2S -0.03102 -0.00417 -0.02879 -0.02200 -0.01333
59 3S -0.93991 1.40909 -0.94300 0.86096 0.05730
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.01330 -0.13385 -0.07534 0.13385 0.19408
62 4PZ 0.15501 -0.11294 0.00409 0.18124 0.04945
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.57318 -1.07268 -0.50556 0.21175 0.49378
65 5PZ 1.10557 -0.07243 -0.82939 0.98002 0.41271
66 6D 0 0.04227 0.02880 -0.04028 -0.01018 0.00807
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.01114 0.01490 0.03211 0.01563 -0.02239
69 6D+2 0.01782 -0.04228 -0.01736 -0.02902 0.00367
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.03913 -0.04977 -0.03801 -0.02068 -0.00704
72 2S 0.03102 -0.00417 0.02879 -0.02200 -0.01333
73 3S 0.93991 1.40909 0.94300 0.86096 0.05730
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.01330 0.13385 -0.07534 -0.13385 -0.19408
76 4PZ -0.15501 -0.11294 -0.00409 0.18124 0.04945
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.57318 1.07268 -0.50556 -0.21175 -0.49378
79 5PZ -1.10557 -0.07243 0.82939 0.98002 0.41271
80 6D 0 -0.04227 0.02880 0.04028 -0.01018 0.00807
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.01114 -0.01490 0.03211 -0.01563 0.02239
83 6D+2 -0.01782 -0.04228 0.01736 -0.02902 0.00367
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.09026 0.00000 0.08222 0.04328
86 2S 0.00000 -0.08407 0.00000 0.25597 -0.00813
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00523 0.00000 0.02303 0.00000 0.00000
89 3PZ 0.00000 -0.00321 0.00000 -0.01492 -0.03333
90 8 H 1S 0.00000 0.20249 0.00000 -0.25069 0.48652
91 2S 0.00000 0.83126 0.00000 1.32056 -0.64743
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.03471 0.00000 -0.01233 0.00000 0.00000
94 3PZ 0.00000 0.04185 0.00000 -0.04061 0.10687
95 9 H 1S -0.06443 0.17995 -0.16106 -0.04066 0.44839
96 2S -0.14680 -0.52276 -0.26826 -0.54555 -0.26457
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00897 0.03233 -0.02404 -0.00871 0.08457
99 3PZ -0.01030 -0.00561 -0.00358 -0.01218 0.05974
100 10 H 1S 0.06443 0.17995 0.16106 -0.04066 0.44839
101 2S 0.14680 -0.52276 0.26826 -0.54555 -0.26457
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00897 -0.03233 -0.02404 0.00871 -0.08457
104 3PZ 0.01030 -0.00561 0.00358 -0.01218 0.05974
36 37 38 39 40
(B1)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 0.65244 0.69416 0.71501 0.71556 0.72541
1 1 C 1S 0.00000 0.00000 0.00000 -0.04361 0.00000
2 2S 0.00000 0.00000 0.00000 -0.10726 0.00000
3 3S 0.00000 0.00000 0.00000 0.67114 0.00000
4 4PX 0.49799 0.00000 -0.82997 0.00000 0.00000
5 4PY 0.00000 -0.14927 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.19889 0.00000
7 5PX -0.51106 0.00000 1.04203 0.00000 0.00000
8 5PY 0.00000 -0.79676 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.47136 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.19593 0.00000
11 6D+1 -0.00880 0.00000 -0.06281 0.00000 0.00000
12 6D-1 0.00000 -0.01225 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00050 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00802
15 2 C 1S 0.00000 0.00000 0.00000 -0.07057 0.00000
16 2S 0.00000 0.00000 0.00000 0.02454 0.00000
17 3S 0.00000 0.00000 0.00000 -0.24404 0.00000
18 4PX 0.43519 0.00000 0.48350 0.00000 0.00000
19 4PY 0.00000 -0.67948 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 -0.01005 0.00000
21 5PX -0.30846 0.00000 -0.58710 0.00000 0.00000
22 5PY 0.00000 0.85976 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 -0.47352 0.00000
24 6D 0 0.00000 0.00000 0.00000 -0.00198 0.00000
25 6D+1 -0.08071 0.00000 -0.08069 0.00000 0.00000
26 6D-1 0.00000 -0.03780 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.20581 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.13142
29 3 C 1S 0.00000 -0.07059 0.00000 0.02920 0.00000
30 2S 0.00000 -0.14078 0.00000 -0.07979 0.00000
31 3S 0.00000 0.60475 0.00000 -0.45939 0.00000
32 4PX 0.52003 0.00000 0.13366 0.00000 -0.69798
33 4PY 0.00000 0.15055 0.00000 0.21413 0.00000
34 4PZ 0.00000 -0.05793 0.00000 -0.43155 0.00000
35 5PX -0.46779 0.00000 -0.08120 0.00000 0.91492
36 5PY 0.00000 -0.56433 0.00000 -0.14689 0.00000
37 5PZ 0.00000 -0.48883 0.00000 1.01064 0.00000
38 6D 0 0.00000 -0.05884 0.00000 -0.08155 0.00000
39 6D+1 0.02462 0.00000 -0.00224 0.00000 0.03916
40 6D-1 0.00000 0.04245 0.00000 -0.05732 0.00000
41 6D+2 0.00000 0.14724 0.00000 -0.05158 0.00000
42 6D-2 -0.04747 0.00000 -0.08494 0.00000 0.05304
43 4 C 1S 0.00000 0.07059 0.00000 0.02920 0.00000
44 2S 0.00000 0.14078 0.00000 -0.07979 0.00000
45 3S 0.00000 -0.60475 0.00000 -0.45939 0.00000
46 4PX 0.52003 0.00000 0.13366 0.00000 0.69798
47 4PY 0.00000 0.15055 0.00000 -0.21413 0.00000
48 4PZ 0.00000 0.05793 0.00000 -0.43155 0.00000
49 5PX -0.46779 0.00000 -0.08120 0.00000 -0.91492
50 5PY 0.00000 -0.56433 0.00000 0.14689 0.00000
51 5PZ 0.00000 0.48883 0.00000 1.01064 0.00000
52 6D 0 0.00000 0.05884 0.00000 -0.08155 0.00000
53 6D+1 0.02462 0.00000 -0.00224 0.00000 -0.03916
54 6D-1 0.00000 0.04245 0.00000 0.05732 0.00000
55 6D+2 0.00000 -0.14724 0.00000 -0.05158 0.00000
56 6D-2 0.04747 0.00000 0.08494 0.00000 0.05304
57 5 N 1S 0.00000 0.00845 0.00000 0.00894 0.00000
58 2S 0.00000 -0.06904 0.00000 -0.04568 0.00000
59 3S 0.00000 0.01871 0.00000 0.31868 0.00000
60 4PX 0.02719 0.00000 -0.03502 0.00000 -0.04415
61 4PY 0.00000 -0.00834 0.00000 0.06798 0.00000
62 4PZ 0.00000 -0.17596 0.00000 -0.00402 0.00000
63 5PX 0.15197 0.00000 -0.10871 0.00000 -0.10178
64 5PY 0.00000 -0.14230 0.00000 0.14704 0.00000
65 5PZ 0.00000 -0.50322 0.00000 0.24503 0.00000
66 6D 0 0.00000 0.00685 0.00000 0.06108 0.00000
67 6D+1 0.01547 0.00000 0.01813 0.00000 -0.04237
68 6D-1 0.00000 0.00276 0.00000 0.00887 0.00000
69 6D+2 0.00000 0.01976 0.00000 0.02096 0.00000
70 6D-2 -0.02541 0.00000 0.04586 0.00000 0.01475
71 6 N 1S 0.00000 -0.00845 0.00000 0.00894 0.00000
72 2S 0.00000 0.06904 0.00000 -0.04568 0.00000
73 3S 0.00000 -0.01871 0.00000 0.31868 0.00000
74 4PX 0.02719 0.00000 -0.03502 0.00000 0.04415
75 4PY 0.00000 -0.00834 0.00000 -0.06798 0.00000
76 4PZ 0.00000 0.17596 0.00000 -0.00402 0.00000
77 5PX 0.15197 0.00000 -0.10871 0.00000 0.10178
78 5PY 0.00000 -0.14230 0.00000 -0.14704 0.00000
79 5PZ 0.00000 0.50322 0.00000 0.24503 0.00000
80 6D 0 0.00000 -0.00685 0.00000 0.06108 0.00000
81 6D+1 0.01547 0.00000 0.01813 0.00000 0.04237
82 6D-1 0.00000 0.00276 0.00000 -0.00887 0.00000
83 6D+2 0.00000 -0.01976 0.00000 0.02096 0.00000
84 6D-2 0.02541 0.00000 -0.04586 0.00000 0.01475
85 7 H 1S 0.00000 0.00000 0.00000 -0.52498 0.00000
86 2S 0.00000 0.00000 0.00000 0.61427 0.00000
87 3PX 0.03608 0.00000 -0.01700 0.00000 0.00000
88 3PY 0.00000 -0.02528 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.13179 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 -0.21778 0.00000
91 2S 0.00000 0.00000 0.00000 0.20663 0.00000
92 3PX 0.00525 0.00000 -0.00104 0.00000 0.00000
93 3PY 0.00000 -0.02428 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.05632 0.00000
95 9 H 1S 0.00000 -0.31747 0.00000 0.19926 0.00000
96 2S 0.00000 0.37794 0.00000 -0.25286 0.00000
97 3PX 0.02683 0.00000 -0.01804 0.00000 -0.00335
98 3PY 0.00000 -0.08771 0.00000 0.04065 0.00000
99 3PZ 0.00000 0.00143 0.00000 -0.00823 0.00000
100 10 H 1S 0.00000 0.31747 0.00000 0.19926 0.00000
101 2S 0.00000 -0.37794 0.00000 -0.25286 0.00000
102 3PX 0.02683 0.00000 -0.01804 0.00000 0.00335
103 3PY 0.00000 -0.08771 0.00000 -0.04065 0.00000
104 3PZ 0.00000 -0.00143 0.00000 -0.00823 0.00000
41 42 43 44 45
(A1)--V (B2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.72795 0.74373 0.81420 0.81921 0.83159
1 1 C 1S -0.05993 0.00000 0.00000 0.00000 0.01400
2 2S 0.16241 0.00000 0.00000 0.00000 -0.52084
3 3S 0.12740 0.00000 0.00000 0.00000 0.79181
4 4PX 0.00000 0.00000 -0.28112 0.00000 0.00000
5 4PY 0.00000 -0.59360 0.00000 -0.12835 0.00000
6 4PZ -0.08129 0.00000 0.00000 0.00000 -0.53249
7 5PX 0.00000 0.00000 0.40943 0.00000 0.00000
8 5PY 0.00000 0.95734 0.00000 -0.51852 0.00000
9 5PZ 0.15492 0.00000 0.00000 0.00000 1.20633
10 6D 0 -0.22666 0.00000 0.00000 0.00000 -0.05846
11 6D+1 0.00000 0.00000 -0.03874 0.00000 0.00000
12 6D-1 0.00000 0.29118 0.00000 -0.05309 0.00000
13 6D+2 0.03430 0.00000 0.00000 0.00000 -0.06829
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.04855 0.00000 0.00000 0.00000 -0.02053
16 2S 0.33735 0.00000 0.00000 0.00000 0.10073
17 3S -0.31343 0.00000 0.00000 0.00000 2.10950
18 4PX 0.00000 0.00000 -0.74940 0.00000 0.00000
19 4PY 0.00000 -0.09245 0.00000 -0.15046 0.00000
20 4PZ -0.19960 0.00000 0.00000 0.00000 0.28444
21 5PX 0.00000 0.00000 1.48028 0.00000 0.00000
22 5PY 0.00000 1.33489 0.00000 2.24741 0.00000
23 5PZ 0.50979 0.00000 0.00000 0.00000 -1.75779
24 6D 0 0.07450 0.00000 0.00000 0.00000 -0.12648
25 6D+1 0.00000 0.00000 -0.01515 0.00000 0.00000
26 6D-1 0.00000 -0.02442 0.00000 -0.15321 0.00000
27 6D+2 -0.14024 0.00000 0.00000 0.00000 -0.10652
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02220 0.02585 0.00000 0.01441 0.04183
30 2S 0.50905 -0.30047 0.00000 0.03282 -0.13146
31 3S -0.42582 -0.16426 0.00000 -1.05558 -0.71070
32 4PX 0.00000 0.00000 0.48806 0.00000 0.00000
33 4PY -0.22852 -0.05632 0.00000 -0.37497 -0.25886
34 4PZ 0.03042 0.29193 0.00000 -0.43621 0.10060
35 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000
36 5PY 0.17724 0.47330 0.00000 1.92127 1.57376
37 5PZ -0.02268 -1.05295 0.00000 -0.22835 -0.24211
38 6D 0 0.02181 0.09389 0.00000 -0.12689 0.13975
39 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000
40 6D-1 -0.07059 0.15545 0.00000 0.17907 0.12914
41 6D+2 0.01757 -0.00219 0.00000 -0.05854 0.03327
42 6D-2 0.00000 0.00000 0.07069 0.00000 0.00000
43 4 C 1S -0.02220 -0.02585 0.00000 -0.01441 0.04183
44 2S 0.50905 0.30047 0.00000 -0.03282 -0.13146
45 3S -0.42582 0.16426 0.00000 1.05558 -0.71070
46 4PX 0.00000 0.00000 0.48806 0.00000 0.00000
47 4PY 0.22852 -0.05632 0.00000 -0.37497 0.25886
48 4PZ 0.03042 -0.29193 0.00000 0.43621 0.10060
49 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000
50 5PY -0.17724 0.47330 0.00000 1.92127 -1.57376
51 5PZ -0.02268 1.05295 0.00000 0.22835 -0.24211
52 6D 0 0.02181 -0.09389 0.00000 0.12689 0.13975
53 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000
54 6D-1 0.07059 0.15545 0.00000 0.17907 -0.12914
55 6D+2 0.01757 0.00219 0.00000 0.05854 0.03327
56 6D-2 0.00000 0.00000 -0.07069 0.00000 0.00000
57 5 N 1S 0.01740 -0.01871 0.00000 0.01221 -0.01665
58 2S -0.05878 0.11684 0.00000 -0.10472 0.14171
59 3S -0.07729 -1.10120 0.00000 0.42673 -0.66996
60 4PX 0.00000 0.00000 0.05306 0.00000 0.00000
61 4PY -0.01122 -0.25082 0.00000 0.02966 -0.23832
62 4PZ 0.08301 0.10313 0.00000 -0.16170 0.19639
63 5PX 0.00000 0.00000 0.03183 0.00000 0.00000
64 5PY -0.02983 0.15195 0.00000 -0.38204 0.09712
65 5PZ 0.11645 -0.12044 0.00000 -0.25252 -0.26918
66 6D 0 0.02505 -0.07369 0.00000 0.05829 -0.02725
67 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000
68 6D-1 0.02015 -0.08350 0.00000 -0.03191 -0.04342
69 6D+2 0.00564 0.05951 0.00000 -0.01484 0.07043
70 6D-2 0.00000 0.00000 0.00668 0.00000 0.00000
71 6 N 1S 0.01740 0.01871 0.00000 -0.01221 -0.01665
72 2S -0.05878 -0.11684 0.00000 0.10472 0.14171
73 3S -0.07729 1.10120 0.00000 -0.42673 -0.66996
74 4PX 0.00000 0.00000 0.05306 0.00000 0.00000
75 4PY 0.01122 -0.25082 0.00000 0.02966 0.23832
76 4PZ 0.08301 -0.10313 0.00000 0.16170 0.19639
77 5PX 0.00000 0.00000 0.03183 0.00000 0.00000
78 5PY 0.02983 0.15195 0.00000 -0.38204 -0.09712
79 5PZ 0.11645 0.12044 0.00000 0.25252 -0.26918
80 6D 0 0.02505 0.07369 0.00000 -0.05829 -0.02725
81 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000
82 6D-1 -0.02015 -0.08350 0.00000 -0.03191 0.04342
83 6D+2 0.00564 -0.05951 0.00000 0.01484 0.07043
84 6D-2 0.00000 0.00000 -0.00668 0.00000 0.00000
85 7 H 1S -0.62622 0.00000 0.00000 0.00000 -0.11957
86 2S 0.66491 0.00000 0.00000 0.00000 0.54739
87 3PX 0.00000 0.00000 0.01679 0.00000 0.00000
88 3PY 0.00000 -0.05590 0.00000 -0.00137 0.00000
89 3PZ 0.15235 0.00000 0.00000 0.00000 0.07915
90 8 H 1S 0.19350 0.00000 0.00000 0.00000 -0.23104
91 2S -0.32948 0.00000 0.00000 0.00000 1.21042
92 3PX 0.00000 0.00000 0.00648 0.00000 0.00000
93 3PY 0.00000 -0.02166 0.00000 0.04209 0.00000
94 3PZ 0.07524 0.00000 0.00000 0.00000 -0.11889
95 9 H 1S -0.18175 0.17971 0.00000 0.24382 0.16011
96 2S 0.29132 -0.37778 0.00000 -1.35478 -0.88788
97 3PX 0.00000 0.00000 0.00346 0.00000 0.00000
98 3PY -0.04024 0.03434 0.00000 0.15478 0.06931
99 3PZ -0.01758 0.05287 0.00000 0.06507 0.05516
100 10 H 1S -0.18175 -0.17971 0.00000 -0.24382 0.16011
101 2S 0.29132 0.37778 0.00000 1.35478 -0.88788
102 3PX 0.00000 0.00000 0.00346 0.00000 0.00000
103 3PY 0.04024 0.03434 0.00000 0.15478 -0.06931
104 3PZ -0.01758 -0.05287 0.00000 -0.06507 0.05516
46 47 48 49 50
(A1)--V (B2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 0.91803 0.94734 0.94935 0.97837 1.05910
1 1 C 1S -0.00468 0.00000 0.03097 -0.03103 0.00000
2 2S 0.71737 0.00000 -0.53871 -0.21101 0.00000
3 3S -1.45856 0.00000 1.09473 1.31810 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.56285 0.00000 0.00000 -0.23341
6 4PZ -0.41440 0.00000 -0.01226 0.56663 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.18001 0.00000 0.00000 -0.00135
9 5PZ 1.94030 0.00000 -0.42922 -0.99156 0.00000
10 6D 0 -0.09146 0.00000 -0.01839 0.25178 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.06719 0.00000 0.00000 -0.15976
13 6D+2 -0.07999 0.00000 -0.06693 0.05589 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01079 0.00000 -0.01546 0.00410 0.00000
16 2S -0.56399 0.00000 -0.08819 -0.25735 0.00000
17 3S 1.85604 0.00000 -0.70510 0.48578 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.43296 0.00000 0.00000 0.21585
20 4PZ -0.29903 0.00000 -0.79161 -0.03154 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.33416 0.00000 0.00000 -1.93143
23 5PZ 0.45376 0.00000 3.35740 0.36130 0.00000
24 6D 0 0.13945 0.00000 0.00725 0.03799 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.20393 0.00000 0.00000 0.19176
27 6D+2 0.05202 0.00000 0.12383 -0.01446 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00020 -0.00036 0.02933 -0.02384 -0.01146
30 2S -0.42664 -0.19786 -0.20246 -0.17333 -0.97574
31 3S 0.53333 -0.16201 1.63254 1.37999 2.99559
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.23656 -0.38685 0.23525 -0.37036 -0.06303
34 4PZ -0.07549 0.33218 0.14261 -0.34903 -0.02556
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 1.14974 1.03404 -1.24133 0.64769 0.20520
37 5PZ 0.50882 0.40302 -0.86072 0.26307 0.68607
38 6D 0 -0.07546 0.04509 0.05393 -0.00840 -0.01740
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.03900 0.10824 -0.03987 0.14663 -0.15257
41 6D+2 0.00948 0.05700 -0.08906 -0.08498 0.06173
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00020 0.00036 0.02933 -0.02384 0.01146
44 2S -0.42664 0.19786 -0.20246 -0.17333 0.97574
45 3S 0.53333 0.16201 1.63254 1.37999 -2.99559
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.23656 -0.38685 -0.23525 0.37036 -0.06303
48 4PZ -0.07549 -0.33218 0.14261 -0.34903 0.02556
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -1.14974 1.03404 1.24133 -0.64769 0.20520
51 5PZ 0.50882 -0.40302 -0.86072 0.26307 -0.68607
52 6D 0 -0.07546 -0.04509 0.05393 -0.00840 0.01740
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.03900 0.10824 0.03987 -0.14663 -0.15257
55 6D+2 0.00948 -0.05700 -0.08906 -0.08498 -0.06173
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.00955 0.00474 -0.01243 0.03814 -0.02261
58 2S 0.04635 -0.05432 0.17698 -0.18554 0.08624
59 3S 0.03379 0.18165 -0.94036 -0.13226 -0.03940
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.03006 0.11499 -0.28066 -0.08443 0.27302
62 4PZ -0.08393 0.24032 0.18098 0.09244 -0.02667
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.07595 0.19065 0.24514 0.16346 -0.79160
65 5PZ 0.12089 0.46149 -0.21920 -0.35494 -0.07843
66 6D 0 0.00401 -0.05174 -0.03888 0.02339 -0.04791
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.01096 0.02797 0.00257 -0.00740 0.02633
69 6D+2 -0.00489 -0.04369 0.05306 -0.04494 0.05955
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00955 -0.00474 -0.01243 0.03814 0.02261
72 2S 0.04635 0.05432 0.17698 -0.18554 -0.08624
73 3S 0.03379 -0.18165 -0.94036 -0.13226 0.03940
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.03006 0.11499 0.28066 0.08443 0.27302
76 4PZ -0.08393 -0.24032 0.18098 0.09244 0.02667
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.07595 0.19065 -0.24514 -0.16346 -0.79160
79 5PZ 0.12089 -0.46149 -0.21920 -0.35494 0.07843
80 6D 0 0.00401 0.05174 -0.03888 0.02339 0.04791
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.01096 0.02797 -0.00257 0.00740 0.02633
83 6D+2 -0.00489 0.04369 0.05306 -0.04494 -0.05955
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.27779 0.00000 -0.06847 -0.16185 0.00000
86 2S 1.62057 0.00000 -0.59921 -1.12023 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.07311 0.00000 0.00000 0.01849
89 3PZ 0.15764 0.00000 -0.05621 -0.18795 0.00000
90 8 H 1S -0.00041 0.00000 -0.22747 -0.22589 0.00000
91 2S -0.90560 0.00000 -1.84636 -0.27541 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.08398 0.00000 0.00000 0.00531
94 3PZ 0.16061 0.00000 0.16594 0.01740 0.00000
95 9 H 1S -0.20371 -0.15585 0.04150 -0.07583 -0.13577
96 2S -0.90326 -0.69904 0.49902 -0.88493 -0.64409
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.06295 0.00946 -0.02169 0.14388 0.08024
99 3PZ 0.05559 0.09069 -0.00091 0.07339 0.05607
100 10 H 1S -0.20371 0.15585 0.04150 -0.07583 0.13577
101 2S -0.90326 0.69904 0.49902 -0.88493 0.64409
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.06295 0.00946 0.02169 -0.14388 0.08024
104 3PZ 0.05559 -0.09069 -0.00091 0.07339 -0.05607
51 52 53 54 55
(A1)--V (B1)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 1.06760 1.07336 1.08958 1.14299 1.15436
1 1 C 1S -0.01592 0.00000 0.00000 0.01286 0.00000
2 2S -1.09074 0.00000 0.00000 -0.34082 0.00000
3 3S 2.18149 0.00000 0.00000 3.49074 0.00000
4 4PX 0.00000 -0.07180 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.33163
6 4PZ 0.09958 0.00000 0.00000 -0.16712 0.00000
7 5PX 0.00000 -0.00142 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.83853
9 5PZ -0.89140 0.00000 0.00000 2.70048 0.00000
10 6D 0 -0.24897 0.00000 0.00000 -0.03610 0.00000
11 6D+1 0.00000 -0.32545 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.20070
13 6D+2 -0.01107 0.00000 0.00000 -0.29650 0.00000
14 6D-2 0.00000 0.00000 -0.17850 0.00000 0.00000
15 2 C 1S 0.00409 0.00000 0.00000 0.01401 0.00000
16 2S 0.03740 0.00000 0.00000 0.65571 0.00000
17 3S 0.91599 0.00000 0.00000 -2.39004 0.00000
18 4PX 0.00000 0.21227 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.23006
20 4PZ 0.01624 0.00000 0.00000 -0.03318 0.00000
21 5PX 0.00000 -0.14595 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -3.44914
23 5PZ -0.83163 0.00000 0.00000 0.77372 0.00000
24 6D 0 0.04616 0.00000 0.00000 0.04018 0.00000
25 6D+1 0.00000 0.38353 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.24299
27 6D+2 0.00259 0.00000 0.00000 -0.10031 0.00000
28 6D-2 0.00000 0.00000 -0.04569 0.00000 0.00000
29 3 C 1S -0.01331 0.00000 0.00000 -0.00264 -0.02946
30 2S -0.34009 0.00000 0.00000 0.35583 -0.59160
31 3S -0.45508 0.00000 0.00000 -0.40540 4.38779
32 4PX 0.00000 0.04621 0.08616 0.00000 0.00000
33 4PY -0.17867 0.00000 0.00000 0.00983 0.03673
34 4PZ 0.06845 0.00000 0.00000 -0.26316 -0.36995
35 5PX 0.00000 -0.02895 -0.38443 0.00000 0.00000
36 5PY 1.05140 0.00000 0.00000 -0.45991 -1.32089
37 5PZ 0.53174 0.00000 0.00000 1.32051 1.38614
38 6D 0 -0.11045 0.00000 0.00000 -0.11969 0.08147
39 6D+1 0.00000 0.17606 0.06869 0.00000 0.00000
40 6D-1 -0.07682 0.00000 0.00000 0.01279 0.02768
41 6D+2 0.07341 0.00000 0.00000 -0.12883 -0.05155
42 6D-2 0.00000 0.32250 0.01441 0.00000 0.00000
43 4 C 1S -0.01331 0.00000 0.00000 -0.00264 0.02946
44 2S -0.34009 0.00000 0.00000 0.35583 0.59160
45 3S -0.45508 0.00000 0.00000 -0.40540 -4.38779
46 4PX 0.00000 0.04621 -0.08616 0.00000 0.00000
47 4PY 0.17867 0.00000 0.00000 -0.00983 0.03673
48 4PZ 0.06845 0.00000 0.00000 -0.26316 0.36995
49 5PX 0.00000 -0.02895 0.38443 0.00000 0.00000
50 5PY -1.05140 0.00000 0.00000 0.45991 -1.32089
51 5PZ 0.53174 0.00000 0.00000 1.32051 -1.38614
52 6D 0 -0.11045 0.00000 0.00000 -0.11969 -0.08147
53 6D+1 0.00000 0.17606 -0.06869 0.00000 0.00000
54 6D-1 0.07682 0.00000 0.00000 -0.01279 0.02768
55 6D+2 0.07341 0.00000 0.00000 -0.12883 0.05155
56 6D-2 0.00000 -0.32250 0.01441 0.00000 0.00000
57 5 N 1S -0.03271 0.00000 0.00000 0.02782 0.03227
58 2S 0.14563 0.00000 0.00000 -0.04142 -0.05323
59 3S 0.24853 0.00000 0.00000 -0.80560 -0.07971
60 4PX 0.00000 0.05742 -0.70125 0.00000 0.00000
61 4PY 0.18508 0.00000 0.00000 -0.32624 -0.31580
62 4PZ -0.29118 0.00000 0.00000 -0.31038 0.21140
63 5PX 0.00000 0.12472 0.98851 0.00000 0.00000
64 5PY -0.48877 0.00000 0.00000 1.52471 0.91130
65 5PZ 1.05365 0.00000 0.00000 0.83524 -0.93206
66 6D 0 -0.01215 0.00000 0.00000 0.06698 0.00080
67 6D+1 0.00000 -0.03403 -0.01980 0.00000 0.00000
68 6D-1 -0.01571 0.00000 0.00000 -0.03881 -0.01765
69 6D+2 0.08423 0.00000 0.00000 0.04953 -0.04744
70 6D-2 0.00000 0.07671 0.03778 0.00000 0.00000
71 6 N 1S -0.03271 0.00000 0.00000 0.02782 -0.03227
72 2S 0.14563 0.00000 0.00000 -0.04142 0.05323
73 3S 0.24853 0.00000 0.00000 -0.80560 0.07971
74 4PX 0.00000 0.05742 0.70125 0.00000 0.00000
75 4PY -0.18508 0.00000 0.00000 0.32624 -0.31580
76 4PZ -0.29118 0.00000 0.00000 -0.31038 -0.21140
77 5PX 0.00000 0.12472 -0.98851 0.00000 0.00000
78 5PY 0.48877 0.00000 0.00000 -1.52471 0.91130
79 5PZ 1.05365 0.00000 0.00000 0.83524 0.93206
80 6D 0 -0.01215 0.00000 0.00000 0.06698 -0.00080
81 6D+1 0.00000 -0.03403 0.01980 0.00000 0.00000
82 6D-1 0.01571 0.00000 0.00000 0.03881 -0.01765
83 6D+2 0.08423 0.00000 0.00000 0.04953 0.04744
84 6D-2 0.00000 -0.07671 0.03778 0.00000 0.00000
85 7 H 1S -0.06807 0.00000 0.00000 0.51091 0.00000
86 2S -0.86051 0.00000 0.00000 0.65364 0.00000
87 3PX 0.00000 0.10378 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039
89 3PZ -0.09486 0.00000 0.00000 -0.08392 0.00000
90 8 H 1S 0.07347 0.00000 0.00000 -0.23117 0.00000
91 2S 0.25898 0.00000 0.00000 -0.09176 0.00000
92 3PX 0.00000 0.17427 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 -0.02266
94 3PZ 0.01288 0.00000 0.00000 -0.10910 0.00000
95 9 H 1S -0.12984 0.00000 0.00000 -0.16346 -0.24647
96 2S -0.56080 0.00000 0.00000 -0.01787 -0.20368
97 3PX 0.00000 0.14369 -0.03213 0.00000 0.00000
98 3PY 0.02972 0.00000 0.00000 -0.00095 0.08847
99 3PZ -0.00163 0.00000 0.00000 -0.04377 0.05987
100 10 H 1S -0.12984 0.00000 0.00000 -0.16346 0.24647
101 2S -0.56080 0.00000 0.00000 -0.01787 0.20368
102 3PX 0.00000 0.14369 0.03213 0.00000 0.00000
103 3PY -0.02972 0.00000 0.00000 0.00095 0.08847
104 3PZ -0.00163 0.00000 0.00000 -0.04377 -0.05987
56 57 58 59 60
(A2)--V (B1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.18869 1.18877 1.23059 1.25217 1.29692
1 1 C 1S 0.00000 0.00000 0.00000 -0.01029 0.00000
2 2S 0.00000 0.00000 0.00000 -0.05529 0.00000
3 3S 0.00000 0.00000 0.00000 0.70956 0.00000
4 4PX 0.00000 0.07795 0.00000 0.00000 -0.12464
5 4PY 0.00000 0.00000 -0.34470 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.01147 0.00000
7 5PX 0.00000 -0.73963 0.00000 0.00000 0.56187
8 5PY 0.00000 0.00000 1.92683 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.01403 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.06392 0.00000
11 6D+1 0.00000 -0.04014 0.00000 0.00000 0.65782
12 6D-1 0.00000 0.00000 0.20512 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.02702 0.00000
14 6D-2 0.29128 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.03946 0.00000
16 2S 0.00000 0.00000 0.00000 -1.29138 0.00000
17 3S 0.00000 0.00000 0.00000 5.57037 0.00000
18 4PX 0.00000 -0.08033 0.00000 0.00000 0.09902
19 4PY 0.00000 0.00000 0.15166 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.03531 0.00000
21 5PX 0.00000 0.38317 0.00000 0.00000 -0.23086
22 5PY 0.00000 0.00000 -1.65975 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.36027 0.00000
24 6D 0 0.00000 0.00000 0.00000 -0.14389 0.00000
25 6D+1 0.00000 0.03520 0.00000 0.00000 0.26762
26 6D-1 0.00000 0.00000 -0.15606 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 -0.10134 0.00000
28 6D-2 0.42085 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 -0.00293 0.01839 0.00000
30 2S 0.00000 0.00000 0.19861 0.78800 0.00000
31 3S 0.00000 0.00000 -0.44530 -3.20748 0.00000
32 4PX -0.10698 0.07926 0.00000 0.00000 0.10020
33 4PY 0.00000 0.00000 -0.24604 -0.12883 0.00000
34 4PZ 0.00000 0.00000 -0.03995 0.07289 0.00000
35 5PX 0.00695 -0.51046 0.00000 0.00000 0.02230
36 5PY 0.00000 0.00000 1.84155 0.48337 0.00000
37 5PZ 0.00000 0.00000 2.52719 -0.92712 0.00000
38 6D 0 0.00000 0.00000 -0.10603 -0.02603 0.00000
39 6D+1 0.31213 0.05981 0.00000 0.00000 0.05223
40 6D-1 0.00000 0.00000 -0.10043 0.15829 0.00000
41 6D+2 0.00000 0.00000 0.02319 0.02536 0.00000
42 6D-2 -0.27320 0.01765 0.00000 0.00000 0.06427
43 4 C 1S 0.00000 0.00000 0.00293 0.01839 0.00000
44 2S 0.00000 0.00000 -0.19861 0.78800 0.00000
45 3S 0.00000 0.00000 0.44530 -3.20748 0.00000
46 4PX 0.10698 0.07926 0.00000 0.00000 0.10020
47 4PY 0.00000 0.00000 -0.24604 0.12883 0.00000
48 4PZ 0.00000 0.00000 0.03995 0.07289 0.00000
49 5PX -0.00695 -0.51046 0.00000 0.00000 0.02230
50 5PY 0.00000 0.00000 1.84155 -0.48337 0.00000
51 5PZ 0.00000 0.00000 -2.52719 -0.92712 0.00000
52 6D 0 0.00000 0.00000 0.10603 -0.02603 0.00000
53 6D+1 -0.31213 0.05981 0.00000 0.00000 0.05223
54 6D-1 0.00000 0.00000 -0.10043 -0.15829 0.00000
55 6D+2 0.00000 0.00000 -0.02319 0.02536 0.00000
56 6D-2 -0.27320 -0.01765 0.00000 0.00000 -0.06427
57 5 N 1S 0.00000 0.00000 -0.02382 0.00146 0.00000
58 2S 0.00000 0.00000 0.13405 0.04422 0.00000
59 3S 0.00000 0.00000 0.58522 -0.06034 0.00000
60 4PX -0.03772 -0.71390 0.00000 0.00000 0.02062
61 4PY 0.00000 0.00000 -0.21566 0.10579 0.00000
62 4PZ 0.00000 0.00000 -0.26232 -0.20405 0.00000
63 5PX 0.08893 1.19537 0.00000 0.00000 -0.32776
64 5PY 0.00000 0.00000 0.18850 0.04792 0.00000
65 5PZ 0.00000 0.00000 1.42977 0.59960 0.00000
66 6D 0 0.00000 0.00000 0.05064 0.04542 0.00000
67 6D+1 -0.09428 -0.00937 0.00000 0.00000 0.03930
68 6D-1 0.00000 0.00000 -0.02087 -0.02832 0.00000
69 6D+2 0.00000 0.00000 0.00040 -0.01480 0.00000
70 6D-2 -0.05932 0.03591 0.00000 0.00000 -0.10140
71 6 N 1S 0.00000 0.00000 0.02382 0.00146 0.00000
72 2S 0.00000 0.00000 -0.13405 0.04422 0.00000
73 3S 0.00000 0.00000 -0.58522 -0.06034 0.00000
74 4PX 0.03772 -0.71390 0.00000 0.00000 0.02062
75 4PY 0.00000 0.00000 -0.21566 -0.10579 0.00000
76 4PZ 0.00000 0.00000 0.26232 -0.20405 0.00000
77 5PX -0.08893 1.19537 0.00000 0.00000 -0.32776
78 5PY 0.00000 0.00000 0.18850 -0.04792 0.00000
79 5PZ 0.00000 0.00000 -1.42977 0.59960 0.00000
80 6D 0 0.00000 0.00000 -0.05064 0.04542 0.00000
81 6D+1 0.09428 -0.00937 0.00000 0.00000 0.03930
82 6D-1 0.00000 0.00000 -0.02087 0.02832 0.00000
83 6D+2 0.00000 0.00000 -0.00040 -0.01480 0.00000
84 6D-2 -0.05932 -0.03591 0.00000 0.00000 0.10140
85 7 H 1S 0.00000 0.00000 0.00000 -0.06485 0.00000
86 2S 0.00000 0.00000 0.00000 0.00790 0.00000
87 3PX 0.00000 -0.11458 0.00000 0.00000 -0.36509
88 3PY 0.00000 0.00000 -0.04961 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 -0.00645 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 -0.71267 0.00000
91 2S 0.00000 0.00000 0.00000 -0.74653 0.00000
92 3PX 0.00000 0.08434 0.00000 0.00000 0.15993
93 3PY 0.00000 0.00000 -0.07733 0.00000 0.00000
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95 9 H 1S 0.00000 0.00000 -0.75765 0.37252 0.00000
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97 3PX -0.10228 -0.06111 0.00000 0.00000 0.11086
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101 2S 0.00000 0.00000 0.94162 0.40483 0.00000
102 3PX 0.10228 -0.06111 0.00000 0.00000 0.11086
103 3PY 0.00000 0.00000 -0.03001 -0.01347 0.00000
104 3PZ 0.00000 0.00000 0.06964 -0.06801 0.00000
61 62 63 64 65
(A2)--V (A1)--V (B2)--V (B1)--V (A2)--V
Eigenvalues -- 1.30073 1.30440 1.36956 1.41331 1.51473
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56 6D-2 0.33824 0.00000 0.00000 -0.01130 -0.13034
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70 6D-2 0.01309 0.00000 0.00000 0.01724 -0.22285
71 6 N 1S 0.00000 0.00850 -0.00875 0.00000 0.00000
72 2S 0.00000 -0.16542 0.23967 0.00000 0.00000
73 3S 0.00000 -0.52323 -0.14237 0.00000 0.00000
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75 4PY 0.00000 -0.32576 -0.05380 0.00000 0.00000
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81 6D+1 0.11358 0.00000 0.00000 -0.16062 0.01383
82 6D-1 0.00000 -0.03091 0.03254 0.00000 0.00000
83 6D+2 0.00000 0.02360 0.00044 0.00000 0.00000
84 6D-2 0.01309 0.00000 0.00000 -0.01724 -0.22285
85 7 H 1S 0.00000 0.42058 0.00000 0.00000 0.00000
86 2S 0.00000 0.35885 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 -0.16548 0.00000
88 3PY 0.00000 0.00000 -0.10590 0.00000 0.00000
89 3PZ 0.00000 0.03196 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.85490 0.00000 0.00000 0.00000
91 2S 0.00000 -1.26553 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 -0.35310 0.00000
93 3PY 0.00000 0.00000 -0.00159 0.00000 0.00000
94 3PZ 0.00000 -0.13476 0.00000 0.00000 0.00000
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96 2S 0.00000 0.33558 0.41306 0.00000 0.00000
97 3PX 0.31019 0.00000 0.00000 0.15829 -0.02182
98 3PY 0.00000 0.08109 0.04416 0.00000 0.00000
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102 3PX -0.31019 0.00000 0.00000 0.15829 0.02182
103 3PY 0.00000 -0.08109 0.04416 0.00000 0.00000
104 3PZ 0.00000 0.01450 -0.00602 0.00000 0.00000
66 67 68 69 70
(A1)--V (A1)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 1.52254 1.56029 1.68204 1.72268 1.76127
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2 2S -0.52033 -0.63249 -0.01974 0.00000 0.00000
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13 6D+2 0.02305 0.25635 0.63475 0.00000 0.00000
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16 2S -0.54459 -0.48758 0.05707 0.00000 0.00000
17 3S 4.24057 6.25461 2.51207 0.00000 0.00000
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30 2S -0.15968 0.63894 0.31555 0.18507 0.00000
31 3S -1.58927 -3.40595 -2.76452 -1.51031 0.00000
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33 4PY 0.15904 0.03568 -0.03879 -0.02205 0.00000
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44 2S -0.15968 0.63894 0.31555 -0.18507 0.00000
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51 5PZ 0.31509 0.64878 0.85278 -0.51612 0.00000
52 6D 0 0.07027 0.21401 -0.40533 0.02363 0.00000
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54 6D-1 -0.26518 0.05730 -0.17796 -0.03389 0.00000
55 6D+2 -0.27441 0.19211 0.16880 -0.03845 0.00000
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57 5 N 1S -0.02561 0.00406 -0.05644 -0.01987 0.00000
58 2S -0.16531 0.18090 -0.72957 -1.07256 0.00000
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62 4PZ -0.04527 0.12154 0.04851 0.00142 0.00000
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69 6D+2 -0.09656 0.02514 0.08805 0.18491 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.04470
71 6 N 1S -0.02561 0.00406 -0.05644 0.01987 0.00000
72 2S -0.16531 0.18090 -0.72957 1.07256 0.00000
73 3S 1.07585 -0.20095 3.65163 -2.67019 0.00000
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75 4PY -0.14755 -0.10448 0.16791 -0.05314 0.00000
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78 5PY 0.83694 0.47148 0.85172 -0.68049 0.00000
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82 6D-1 0.06510 0.04619 0.04991 0.06109 0.00000
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85 7 H 1S -0.61813 0.82846 0.04131 0.00000 0.00000
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88 3PY 0.00000 0.00000 0.00000 -0.37803 0.00000
89 3PZ 0.04646 -0.12050 0.03532 0.00000 0.00000
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91 2S 0.51290 1.03909 0.34639 0.00000 0.00000
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93 3PY 0.00000 0.00000 0.00000 -0.08894 0.00000
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71 72 73 74 75
(B2)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 1.76428 1.81504 1.81623 1.90165 1.90472
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100 10 H 1S -0.10481 0.00940 -0.08244 0.00000 -0.09182
101 2S 0.10473 0.01385 -0.02152 0.00000 -0.24381
102 3PX 0.00000 0.00000 0.00000 0.54799 0.00000
103 3PY 0.16938 0.02304 0.35065 0.00000 -0.20778
104 3PZ 0.29345 0.18693 0.51483 0.00000 -0.12275
76 77 78 79 80
(A1)--V (B2)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.93010 1.93550 1.98890 1.98964 2.04510
1 1 C 1S -0.03591 0.00000 0.00000 0.00000 0.00851
2 2S -0.49026 0.00000 0.00000 0.00000 -0.08811
3 3S 1.53204 0.00000 0.00000 0.00000 -2.05704
4 4PX 0.00000 0.00000 -0.19975 0.00000 0.00000
5 4PY 0.00000 -0.09807 0.00000 0.00000 0.00000
6 4PZ 0.01107 0.00000 0.00000 0.00000 -0.14825
7 5PX 0.00000 0.00000 -0.41211 0.00000 0.00000
8 5PY 0.00000 0.11681 0.00000 0.00000 0.00000
9 5PZ 0.03760 0.00000 0.00000 0.00000 -1.39785
10 6D 0 0.58960 0.00000 0.00000 0.00000 0.02540
11 6D+1 0.00000 0.00000 0.58528 0.00000 0.00000
12 6D-1 0.00000 -0.12554 0.00000 0.00000 0.00000
13 6D+2 -0.15520 0.00000 0.00000 0.00000 0.11499
14 6D-2 0.00000 0.00000 0.00000 -0.18009 0.00000
15 2 C 1S 0.01379 0.00000 0.00000 0.00000 -0.08712
16 2S 0.70716 0.00000 0.00000 0.00000 -0.91383
17 3S 0.16901 0.00000 0.00000 0.00000 4.46660
18 4PX 0.00000 0.00000 0.04919 0.00000 0.00000
19 4PY 0.00000 -0.17069 0.00000 0.00000 0.00000
20 4PZ -0.20841 0.00000 0.00000 0.00000 0.22631
21 5PX 0.00000 0.00000 0.19464 0.00000 0.00000
22 5PY 0.00000 2.28961 0.00000 0.00000 0.00000
23 5PZ -0.01313 0.00000 0.00000 0.00000 -3.30982
24 6D 0 -0.43055 0.00000 0.00000 0.00000 -0.05993
25 6D+1 0.00000 0.00000 0.34465 0.00000 0.00000
26 6D-1 0.00000 -0.20902 0.00000 0.00000 0.00000
27 6D+2 0.05663 0.00000 0.00000 0.00000 -0.47679
28 6D-2 0.00000 0.00000 0.00000 0.26945 0.00000
29 3 C 1S 0.01288 0.02292 0.00000 0.00000 -0.01375
30 2S 0.16837 0.27492 0.00000 0.00000 -0.18616
31 3S -0.60856 -1.66641 0.00000 0.00000 -3.14235
32 4PX 0.00000 0.00000 0.03202 -0.20103 0.00000
33 4PY 0.05733 0.08866 0.00000 0.00000 0.27975
34 4PZ -0.13192 -0.01408 0.00000 0.00000 -0.07422
35 5PX 0.00000 0.00000 -0.15783 -0.29386 0.00000
36 5PY 0.38074 -0.11070 0.00000 0.00000 1.36973
37 5PZ 0.08797 -1.44029 0.00000 0.00000 0.67448
38 6D 0 -0.01146 0.13708 0.00000 0.00000 0.19683
39 6D+1 0.00000 0.00000 0.17778 -0.21051 0.00000
40 6D-1 0.05288 -0.26486 0.00000 0.00000 -0.15146
41 6D+2 0.19480 0.33676 0.00000 0.00000 -0.10914
42 6D-2 0.00000 0.00000 0.04004 -0.36510 0.00000
43 4 C 1S 0.01288 -0.02292 0.00000 0.00000 -0.01375
44 2S 0.16837 -0.27492 0.00000 0.00000 -0.18616
45 3S -0.60856 1.66641 0.00000 0.00000 -3.14235
46 4PX 0.00000 0.00000 0.03202 0.20103 0.00000
47 4PY -0.05733 0.08866 0.00000 0.00000 -0.27975
48 4PZ -0.13192 0.01408 0.00000 0.00000 -0.07422
49 5PX 0.00000 0.00000 -0.15783 0.29386 0.00000
50 5PY -0.38074 -0.11070 0.00000 0.00000 -1.36973
51 5PZ 0.08797 1.44029 0.00000 0.00000 0.67448
52 6D 0 -0.01146 -0.13708 0.00000 0.00000 0.19683
53 6D+1 0.00000 0.00000 0.17778 0.21051 0.00000
54 6D-1 -0.05288 -0.26486 0.00000 0.00000 0.15146
55 6D+2 0.19480 -0.33676 0.00000 0.00000 -0.10914
56 6D-2 0.00000 0.00000 -0.04004 -0.36510 0.00000
57 5 N 1S 0.00451 0.00844 0.00000 0.00000 -0.04054
58 2S -0.01112 0.43028 0.00000 0.00000 -1.16519
59 3S -0.19149 -1.16190 0.00000 0.00000 3.41992
60 4PX 0.00000 0.00000 -0.12510 -0.09086 0.00000
61 4PY 0.04246 -0.32024 0.00000 0.00000 -0.05638
62 4PZ -0.28861 -0.13384 0.00000 0.00000 -0.21854
63 5PX 0.00000 0.00000 0.33715 0.22787 0.00000
64 5PY 0.10169 0.39565 0.00000 0.00000 -0.88587
65 5PZ 0.52545 -0.06762 0.00000 0.00000 0.66988
66 6D 0 0.02298 0.09709 0.00000 0.00000 -0.05350
67 6D+1 0.00000 0.00000 0.11877 0.17165 0.00000
68 6D-1 -0.16571 0.21671 0.00000 0.00000 0.12776
69 6D+2 -0.07398 0.11776 0.00000 0.00000 0.14850
70 6D-2 0.00000 0.00000 -0.15717 -0.17630 0.00000
71 6 N 1S 0.00451 -0.00844 0.00000 0.00000 -0.04054
72 2S -0.01112 -0.43028 0.00000 0.00000 -1.16519
73 3S -0.19149 1.16190 0.00000 0.00000 3.41992
74 4PX 0.00000 0.00000 -0.12510 0.09086 0.00000
75 4PY -0.04246 -0.32024 0.00000 0.00000 0.05638
76 4PZ -0.28861 0.13384 0.00000 0.00000 -0.21854
77 5PX 0.00000 0.00000 0.33715 -0.22787 0.00000
78 5PY -0.10169 0.39565 0.00000 0.00000 0.88587
79 5PZ 0.52545 0.06762 0.00000 0.00000 0.66988
80 6D 0 0.02298 -0.09709 0.00000 0.00000 -0.05350
81 6D+1 0.00000 0.00000 0.11877 -0.17165 0.00000
82 6D-1 0.16571 0.21671 0.00000 0.00000 -0.12776
83 6D+2 -0.07398 -0.11776 0.00000 0.00000 0.14850
84 6D-2 0.00000 0.00000 0.15717 -0.17630 0.00000
85 7 H 1S -0.59475 0.00000 0.00000 0.00000 -0.11168
86 2S 0.09617 0.00000 0.00000 0.00000 -0.31802
87 3PX 0.00000 0.00000 0.95385 0.00000 0.00000
88 3PY 0.00000 0.06841 0.00000 0.00000 0.00000
89 3PZ 0.30846 0.00000 0.00000 0.00000 -0.03142
90 8 H 1S 0.27170 0.00000 0.00000 0.00000 0.32159
91 2S -0.12744 0.00000 0.00000 0.00000 0.77969
92 3PX 0.00000 0.00000 -0.48694 0.00000 0.00000
93 3PY 0.00000 -0.23515 0.00000 0.00000 0.00000
94 3PZ 0.24752 0.00000 0.00000 0.00000 0.25920
95 9 H 1S 0.01982 0.66164 0.00000 0.00000 0.00464
96 2S -0.12359 0.12472 0.00000 0.00000 -0.34002
97 3PX 0.00000 0.00000 -0.08502 0.72840 0.00000
98 3PY 0.00276 0.14023 0.00000 0.00000 0.07416
99 3PZ 0.19913 0.26093 0.00000 0.00000 0.14382
100 10 H 1S 0.01982 -0.66164 0.00000 0.00000 0.00464
101 2S -0.12359 -0.12472 0.00000 0.00000 -0.34002
102 3PX 0.00000 0.00000 -0.08502 -0.72840 0.00000
103 3PY -0.00276 0.14023 0.00000 0.00000 -0.07416
104 3PZ 0.19913 -0.26093 0.00000 0.00000 0.14382
81 82 83 84 85
(A2)--V (A1)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 2.10375 2.14145 2.14887 2.25120 2.26534
1 1 C 1S 0.00000 -0.07663 0.00000 0.00000 -0.05084
2 2S 0.00000 -0.76077 0.00000 0.00000 -0.48916
3 3S 0.00000 1.32879 0.00000 0.00000 1.41194
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.01578 -0.31168 0.00000
6 4PZ 0.00000 -0.05614 0.00000 0.00000 0.11201
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.02502 -0.54249 0.00000
9 5PZ 0.00000 1.43931 0.00000 0.00000 1.15859
10 6D 0 0.00000 0.18437 0.00000 0.00000 0.17528
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.12691 -0.30164 0.00000
13 6D+2 0.00000 -0.72222 0.00000 0.00000 -0.31383
14 6D-2 0.36964 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.04348 0.00000 0.00000 -0.08796
16 2S 0.00000 -0.27432 0.00000 0.00000 -0.62464
17 3S 0.00000 -0.15537 0.00000 0.00000 5.92720
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.71725 -0.73256 0.00000
20 4PZ 0.00000 0.29708 0.00000 0.00000 -0.64627
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 2.10397 -2.03499 0.00000
23 5PZ 0.00000 -0.26107 0.00000 0.00000 -2.64481
24 6D 0 0.00000 0.02458 0.00000 0.00000 0.47198
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.86178 0.08975 0.00000
27 6D+2 0.00000 0.77025 0.00000 0.00000 -0.54134
28 6D-2 1.05647 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.01786 0.05590 -0.06976 0.06358
30 2S 0.00000 0.48906 -0.05807 -0.70556 0.51212
31 3S 0.00000 -0.68682 -1.79671 3.30204 -3.76110
32 4PX -0.17844 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.40428 0.29741 -0.12127 0.45929
34 4PZ 0.00000 0.31330 -0.18621 0.10190 -0.01029
35 5PX -0.13387 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.70638 1.32989 -1.62143 2.07154
37 5PZ 0.00000 0.81142 -1.06266 0.10539 0.20205
38 6D 0 0.00000 -0.22056 -0.42104 -0.05387 -0.08980
39 6D+1 -0.36262 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.34707 0.23476 -0.37310 0.11494
41 6D+2 0.00000 -0.21082 0.34745 -0.65420 0.51935
42 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.01786 -0.05590 0.06976 0.06358
44 2S 0.00000 0.48906 0.05807 0.70556 0.51212
45 3S 0.00000 -0.68682 1.79671 -3.30204 -3.76110
46 4PX 0.17844 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.40428 0.29741 -0.12127 -0.45929
48 4PZ 0.00000 0.31330 0.18621 -0.10190 -0.01029
49 5PX 0.13387 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.70638 1.32989 -1.62143 -2.07154
51 5PZ 0.00000 0.81142 1.06266 -0.10539 0.20205
52 6D 0 0.00000 -0.22056 0.42104 0.05387 -0.08980
53 6D+1 0.36262 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.34707 0.23476 -0.37310 -0.11494
55 6D+2 0.00000 -0.21082 -0.34745 0.65420 0.51935
56 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.00795 0.00422 -0.00417 -0.00056
58 2S 0.00000 -0.39839 0.55776 0.21903 0.00163
59 3S 0.00000 0.41282 -0.83123 -0.39796 0.12073
60 4PX -0.12623 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.21235 0.09015 -0.23538 0.08995
62 4PZ 0.00000 0.29196 0.34388 0.03382 0.14252
63 5PX -0.07349 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.08489 -0.24713 0.10206 0.07962
65 5PZ 0.00000 0.15000 -0.40497 -0.56048 0.26848
66 6D 0 0.00000 0.08893 0.06756 0.07945 0.04859
67 6D+1 0.18796 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.13474 -0.00920 0.24367 0.03651
69 6D+2 0.00000 0.08469 -0.02657 -0.06715 0.08842
70 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.00795 -0.00422 0.00417 -0.00056
72 2S 0.00000 -0.39839 -0.55776 -0.21903 0.00163
73 3S 0.00000 0.41282 0.83123 0.39796 0.12073
74 4PX 0.12623 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.21235 0.09015 -0.23538 -0.08995
76 4PZ 0.00000 0.29196 -0.34388 -0.03382 0.14252
77 5PX 0.07349 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.08489 -0.24713 0.10206 -0.07962
79 5PZ 0.00000 0.15000 0.40497 0.56048 0.26848
80 6D 0 0.00000 0.08893 -0.06756 -0.07945 0.04859
81 6D+1 -0.18796 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.13474 -0.00920 0.24367 -0.03651
83 6D+2 0.00000 0.08469 0.02657 0.06715 0.08842
84 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.11432 0.00000 0.00000 0.07036
86 2S 0.00000 0.47586 0.00000 0.00000 0.40916
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.04089 -0.04411 0.00000
89 3PZ 0.00000 0.07264 0.00000 0.00000 0.18053
90 8 H 1S 0.00000 0.08510 0.00000 0.00000 -0.15435
91 2S 0.00000 0.06534 0.00000 0.00000 0.84586
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.28435 0.52359 0.00000
94 3PZ 0.00000 -0.03419 0.00000 0.00000 -0.48413
95 9 H 1S 0.00000 -0.13788 0.03926 -0.09132 0.00781
96 2S 0.00000 -0.32225 -0.20950 0.43304 -0.59075
97 3PX -0.16589 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 -0.08138 -0.30414 -0.24675 0.29750
99 3PZ 0.00000 0.09652 0.28228 0.17728 0.18618
100 10 H 1S 0.00000 -0.13788 -0.03926 0.09132 0.00781
101 2S 0.00000 -0.32225 0.20950 -0.43304 -0.59075
102 3PX 0.16589 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.08138 -0.30414 -0.24675 -0.29750
104 3PZ 0.00000 0.09652 -0.28228 -0.17728 0.18618
86 87 88 89 90
(B1)--V (A1)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 2.30938 2.40506 2.45804 2.47155 2.49624
1 1 C 1S 0.00000 0.07277 0.00000 0.00000 0.00000
2 2S 0.00000 -0.23641 0.00000 0.00000 0.00000
3 3S 0.00000 -2.39354 0.00000 0.00000 0.00000
4 4PX 0.00242 0.00000 0.00000 0.00000 0.23392
5 4PY 0.00000 0.00000 0.32364 0.00000 0.00000
6 4PZ 0.00000 0.16513 0.00000 0.00000 0.00000
7 5PX -0.13412 0.00000 0.00000 0.00000 0.17103
8 5PY 0.00000 0.00000 1.92393 0.00000 0.00000
9 5PZ 0.00000 -0.45830 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.12234 0.00000 0.00000 0.00000
11 6D+1 -0.50050 0.00000 0.00000 0.00000 0.28114
12 6D-1 0.00000 0.00000 -0.61040 0.00000 0.00000
13 6D+2 0.00000 0.86108 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.47851 0.00000
15 2 C 1S 0.00000 0.00646 0.00000 0.00000 0.00000
16 2S 0.00000 -0.77305 0.00000 0.00000 0.00000
17 3S 0.00000 -1.27430 0.00000 0.00000 0.00000
18 4PX -0.10138 0.00000 0.00000 0.00000 -0.14860
19 4PY 0.00000 0.00000 0.30734 0.00000 0.00000
20 4PZ 0.00000 0.24957 0.00000 0.00000 0.00000
21 5PX 0.03730 0.00000 0.00000 0.00000 -0.05671
22 5PY 0.00000 0.00000 -1.29389 0.00000 0.00000
23 5PZ 0.00000 1.17715 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.17135 0.00000 0.00000 0.00000
25 6D+1 0.87282 0.00000 0.00000 0.00000 0.09084
26 6D-1 0.00000 0.00000 0.22040 0.00000 0.00000
27 6D+2 0.00000 0.34901 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.16029 0.00000
29 3 C 1S 0.00000 -0.03818 0.01095 0.00000 0.00000
30 2S 0.00000 0.14977 -0.39294 0.00000 0.00000
31 3S 0.00000 2.39717 -0.43699 0.00000 0.00000
32 4PX 0.01378 0.00000 0.00000 0.01182 -0.08441
33 4PY 0.00000 -0.11531 -0.34761 0.00000 0.00000
34 4PZ 0.00000 0.03118 0.09121 0.00000 0.00000
35 5PX -0.08190 0.00000 0.00000 0.14570 -0.05603
36 5PY 0.00000 -0.55245 -0.96786 0.00000 0.00000
37 5PZ 0.00000 -1.06519 1.17074 0.00000 0.00000
38 6D 0 0.00000 0.09840 -0.12003 0.00000 0.00000
39 6D+1 -0.04328 0.00000 0.00000 -0.50707 0.35281
40 6D-1 0.00000 -0.54168 0.31882 0.00000 0.00000
41 6D+2 0.00000 -0.38194 0.20669 0.00000 0.00000
42 6D-2 -0.57482 0.00000 0.00000 -0.21905 -0.22318
43 4 C 1S 0.00000 -0.03818 -0.01095 0.00000 0.00000
44 2S 0.00000 0.14977 0.39294 0.00000 0.00000
45 3S 0.00000 2.39717 0.43699 0.00000 0.00000
46 4PX 0.01378 0.00000 0.00000 -0.01182 -0.08441
47 4PY 0.00000 0.11531 -0.34761 0.00000 0.00000
48 4PZ 0.00000 0.03118 -0.09121 0.00000 0.00000
49 5PX -0.08190 0.00000 0.00000 -0.14570 -0.05603
50 5PY 0.00000 0.55245 -0.96786 0.00000 0.00000
51 5PZ 0.00000 -1.06519 -1.17074 0.00000 0.00000
52 6D 0 0.00000 0.09840 0.12003 0.00000 0.00000
53 6D+1 -0.04328 0.00000 0.00000 0.50707 0.35281
54 6D-1 0.00000 0.54168 0.31882 0.00000 0.00000
55 6D+2 0.00000 -0.38194 -0.20669 0.00000 0.00000
56 6D-2 0.57482 0.00000 0.00000 -0.21905 0.22318
57 5 N 1S 0.00000 0.00712 0.00288 0.00000 0.00000
58 2S 0.00000 0.55848 0.51350 0.00000 0.00000
59 3S 0.00000 -0.90023 -0.56408 0.00000 0.00000
60 4PX -0.03971 0.00000 0.00000 -0.03958 0.05012
61 4PY 0.00000 -0.31155 -0.29302 0.00000 0.00000
62 4PZ 0.00000 -0.19248 -0.10223 0.00000 0.00000
63 5PX 0.20238 0.00000 0.00000 -0.39320 -0.02583
64 5PY 0.00000 -0.50832 1.17953 0.00000 0.00000
65 5PZ 0.00000 -1.16980 1.54850 0.00000 0.00000
66 6D 0 0.00000 -0.12090 0.18168 0.00000 0.00000
67 6D+1 0.10689 0.00000 0.00000 -0.38919 0.57292
68 6D-1 0.00000 0.14826 0.11016 0.00000 0.00000
69 6D+2 0.00000 -0.12885 0.18820 0.00000 0.00000
70 6D-2 -0.20837 0.00000 0.00000 0.58057 0.51653
71 6 N 1S 0.00000 0.00712 -0.00288 0.00000 0.00000
72 2S 0.00000 0.55848 -0.51350 0.00000 0.00000
73 3S 0.00000 -0.90023 0.56408 0.00000 0.00000
74 4PX -0.03971 0.00000 0.00000 0.03958 0.05012
75 4PY 0.00000 0.31155 -0.29302 0.00000 0.00000
76 4PZ 0.00000 -0.19248 0.10223 0.00000 0.00000
77 5PX 0.20238 0.00000 0.00000 0.39320 -0.02583
78 5PY 0.00000 0.50832 1.17953 0.00000 0.00000
79 5PZ 0.00000 -1.16980 -1.54850 0.00000 0.00000
80 6D 0 0.00000 -0.12090 -0.18168 0.00000 0.00000
81 6D+1 0.10689 0.00000 0.00000 0.38919 0.57292
82 6D-1 0.00000 -0.14826 0.11016 0.00000 0.00000
83 6D+2 0.00000 -0.12885 -0.18820 0.00000 0.00000
84 6D-2 0.20837 0.00000 0.00000 0.58057 -0.51653
85 7 H 1S 0.00000 0.28648 0.00000 0.00000 0.00000
86 2S 0.00000 0.19093 0.00000 0.00000 0.00000
87 3PX -0.34113 0.00000 0.00000 0.00000 0.03310
88 3PY 0.00000 0.00000 -0.59594 0.00000 0.00000
89 3PZ 0.00000 0.51709 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.11797 0.00000 0.00000 0.00000
91 2S 0.00000 -0.16371 0.00000 0.00000 0.00000
92 3PX -0.62694 0.00000 0.00000 0.00000 0.01644
93 3PY 0.00000 0.00000 -0.11189 0.00000 0.00000
94 3PZ 0.00000 -0.26539 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00257 0.26447 0.00000 0.00000
96 2S 0.00000 0.07743 0.40524 0.00000 0.00000
97 3PX 0.41818 0.00000 0.00000 0.24445 0.08765
98 3PY 0.00000 -0.03625 -0.27067 0.00000 0.00000
99 3PZ 0.00000 0.36875 -0.46548 0.00000 0.00000
100 10 H 1S 0.00000 0.00257 -0.26447 0.00000 0.00000
101 2S 0.00000 0.07743 -0.40524 0.00000 0.00000
102 3PX 0.41818 0.00000 0.00000 -0.24445 0.08765
103 3PY 0.00000 0.03625 -0.27067 0.00000 0.00000
104 3PZ 0.00000 0.36875 0.46548 0.00000 0.00000
91 92 93 94 95
(A1)--V (B2)--V (B1)--V (A1)--V (A1)--V
Eigenvalues -- 2.51158 2.57249 2.67824 2.74661 2.80796
1 1 C 1S 0.00463 0.00000 0.00000 -0.01217 -0.02684
2 2S 0.05710 0.00000 0.00000 -0.39301 -0.29503
3 3S -0.79234 0.00000 0.00000 0.13377 -0.21524
4 4PX 0.00000 0.00000 0.08712 0.00000 0.00000
5 4PY 0.00000 -0.36705 0.00000 0.00000 0.00000
6 4PZ -0.89377 0.00000 0.00000 0.05616 -0.55600
7 5PX 0.00000 0.00000 0.22943 0.00000 0.00000
8 5PY 0.00000 0.82088 0.00000 0.00000 0.00000
9 5PZ -0.86075 0.00000 0.00000 0.73096 -0.09532
10 6D 0 0.23980 0.00000 0.00000 -0.07529 0.32240
11 6D+1 0.00000 0.00000 0.52196 0.00000 0.00000
12 6D-1 0.00000 -0.81037 0.00000 0.00000 0.00000
13 6D+2 0.25722 0.00000 0.00000 -0.02076 0.00401
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01293 0.00000 0.00000 -0.06800 -0.09683
16 2S -0.00012 0.00000 0.00000 0.31588 -0.95812
17 3S -0.46707 0.00000 0.00000 3.87673 4.93091
18 4PX 0.00000 0.00000 0.00429 0.00000 0.00000
19 4PY 0.00000 0.14084 0.00000 0.00000 0.00000
20 4PZ 0.07707 0.00000 0.00000 0.94085 -0.22719
21 5PX 0.00000 0.00000 -0.12795 0.00000 0.00000
22 5PY 0.00000 0.12029 0.00000 0.00000 0.00000
23 5PZ 0.66200 0.00000 0.00000 -0.39782 -2.15932
24 6D 0 -0.01815 0.00000 0.00000 0.58358 -0.41007
25 6D+1 0.00000 0.00000 0.44612 0.00000 0.00000
26 6D-1 0.00000 -0.03219 0.00000 0.00000 0.00000
27 6D+2 0.16652 0.00000 0.00000 -0.52078 -0.73894
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01204 0.00752 0.00000 0.03521 0.04378
30 2S 0.09702 -0.07265 0.00000 0.33527 -0.27282
31 3S 0.71652 -1.11119 0.00000 -1.32802 -3.22895
32 4PX 0.00000 0.00000 0.13394 0.00000 0.00000
33 4PY 0.27553 0.36214 0.00000 0.29024 -0.25411
34 4PZ 0.44950 0.54185 0.00000 -0.09861 -0.43113
35 5PX 0.00000 0.00000 0.18193 0.00000 0.00000
36 5PY 0.05678 0.40227 0.00000 1.04191 1.36880
37 5PZ -0.06661 0.65080 0.00000 -0.17513 -0.27266
38 6D 0 -0.22692 -0.26205 0.00000 -0.46686 -0.49970
39 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000
40 6D-1 -0.05147 0.11357 0.00000 0.22585 -0.37808
41 6D+2 -0.21266 -0.04980 0.00000 -0.02190 0.27779
42 6D-2 0.00000 0.00000 -0.30972 0.00000 0.00000
43 4 C 1S -0.01204 -0.00752 0.00000 0.03521 0.04378
44 2S 0.09702 0.07265 0.00000 0.33527 -0.27282
45 3S 0.71652 1.11119 0.00000 -1.32802 -3.22895
46 4PX 0.00000 0.00000 0.13394 0.00000 0.00000
47 4PY -0.27553 0.36214 0.00000 -0.29024 0.25411
48 4PZ 0.44950 -0.54185 0.00000 -0.09861 -0.43113
49 5PX 0.00000 0.00000 0.18193 0.00000 0.00000
50 5PY -0.05678 0.40227 0.00000 -1.04191 -1.36880
51 5PZ -0.06661 -0.65080 0.00000 -0.17513 -0.27266
52 6D 0 -0.22692 0.26205 0.00000 -0.46686 -0.49970
53 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000
54 6D-1 0.05147 0.11357 0.00000 -0.22585 0.37808
55 6D+2 -0.21266 0.04980 0.00000 -0.02190 0.27779
56 6D-2 0.00000 0.00000 0.30972 0.00000 0.00000
57 5 N 1S -0.02783 -0.03559 0.00000 0.00368 -0.01778
58 2S -0.21369 -0.14929 0.00000 0.33881 0.02003
59 3S 1.09679 1.22211 0.00000 -0.28715 0.88787
60 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000
61 4PY -0.07904 -0.19892 0.00000 0.03256 0.01421
62 4PZ 0.03607 -0.05128 0.00000 0.28024 0.21425
63 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000
64 5PY -0.63017 -0.21579 0.00000 -0.11457 -0.60381
65 5PZ 0.05131 1.19507 0.00000 -0.31295 -0.01344
66 6D 0 0.20233 0.29564 0.00000 -0.11583 -0.02554
67 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000
68 6D-1 -0.08107 -0.15899 0.00000 0.15224 -0.01204
69 6D+2 -0.43432 -0.52689 0.00000 -0.03852 -0.17461
70 6D-2 0.00000 0.00000 0.50188 0.00000 0.00000
71 6 N 1S -0.02783 0.03559 0.00000 0.00368 -0.01778
72 2S -0.21369 0.14929 0.00000 0.33881 0.02003
73 3S 1.09679 -1.22211 0.00000 -0.28715 0.88787
74 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000
75 4PY 0.07904 -0.19892 0.00000 -0.03256 -0.01421
76 4PZ 0.03607 0.05128 0.00000 0.28024 0.21425
77 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000
78 5PY 0.63017 -0.21579 0.00000 0.11457 0.60381
79 5PZ 0.05131 -1.19507 0.00000 -0.31295 -0.01344
80 6D 0 0.20233 -0.29564 0.00000 -0.11583 -0.02554
81 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000
82 6D-1 0.08107 -0.15899 0.00000 -0.15224 0.01204
83 6D+2 -0.43432 0.52689 0.00000 -0.03852 -0.17461
84 6D-2 0.00000 0.00000 -0.50188 0.00000 0.00000
85 7 H 1S -0.62945 0.00000 0.00000 0.27580 -0.41159
86 2S -0.49036 0.00000 0.00000 0.30695 -0.09970
87 3PX 0.00000 0.00000 0.25612 0.00000 0.00000
88 3PY 0.00000 -0.52763 0.00000 0.00000 0.00000
89 3PZ -0.87984 0.00000 0.00000 0.18105 -0.44434
90 8 H 1S -0.11373 0.00000 0.00000 -1.28896 0.38563
91 2S -0.21645 0.00000 0.00000 -0.46918 0.50131
92 3PX 0.00000 0.00000 -0.25354 0.00000 0.00000
93 3PY 0.00000 -0.06843 0.00000 0.00000 0.00000
94 3PZ 0.01002 0.00000 0.00000 1.27877 -0.35653
95 9 H 1S -0.40587 -0.33517 0.00000 -0.31173 0.66569
96 2S -0.22289 -0.27407 0.00000 -0.22812 0.06282
97 3PX 0.00000 0.00000 0.20587 0.00000 0.00000
98 3PY 0.42506 0.39730 0.00000 0.12725 -0.84514
99 3PZ 0.38735 0.22573 0.00000 0.28208 0.03490
100 10 H 1S -0.40587 0.33517 0.00000 -0.31173 0.66569
101 2S -0.22289 0.27407 0.00000 -0.22812 0.06282
102 3PX 0.00000 0.00000 0.20587 0.00000 0.00000
103 3PY -0.42506 0.39730 0.00000 -0.12725 0.84514
104 3PZ 0.38735 -0.22573 0.00000 0.28208 0.03490
96 97 98 99 100
(A2)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.88872 2.89724 3.02272 3.06779 3.13412
1 1 C 1S 0.00000 0.00000 0.02419 0.00000 -0.02306
2 2S 0.00000 0.00000 -0.50553 0.00000 1.07873
3 3S 0.00000 0.00000 -1.74410 0.00000 2.74558
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.64952 0.00000 -0.08083 0.00000
6 4PZ 0.00000 0.00000 0.63772 0.00000 0.08404
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.03444 0.00000 0.11283 0.00000
9 5PZ 0.00000 0.00000 -0.14228 0.00000 0.40716
10 6D 0 0.00000 0.00000 -0.81689 0.00000 0.62628
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.07976 0.00000 0.14206 0.00000
13 6D+2 0.00000 0.00000 0.17160 0.00000 -0.21874
14 6D-2 0.74915 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.04348 0.00000 -0.02410
16 2S 0.00000 0.00000 -0.20683 0.00000 -0.31334
17 3S 0.00000 0.00000 2.17162 0.00000 -0.06490
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.22970 0.00000 0.18497 0.00000
20 4PZ 0.00000 0.00000 0.06990 0.00000 0.38539
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.78165 0.00000 -0.80458 0.00000
23 5PZ 0.00000 0.00000 -1.05778 0.00000 0.15724
24 6D 0 0.00000 0.00000 -0.04521 0.00000 0.18924
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.93862 0.00000 -0.99590 0.00000
27 6D+2 0.00000 0.00000 -0.31077 0.00000 -0.03029
28 6D-2 -0.41763 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.06706 0.02010 -0.01160 0.00523
30 2S 0.00000 -0.40091 -0.56692 -0.85068 -0.07821
31 3S 0.00000 2.26768 -2.41016 -0.55142 -0.05110
32 4PX -0.04019 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.72157 0.00580 -0.17900 0.00463
34 4PZ 0.00000 -0.00375 0.43884 -0.20707 0.21641
35 5PX 0.00993 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.72741 0.53307 -0.38814 -0.24235
37 5PZ 0.00000 0.98902 0.59239 0.69604 0.22025
38 6D 0 0.00000 0.43835 -0.44486 0.59027 -0.32383
39 6D+1 0.44316 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.48918 -0.05309 -0.37448 -0.26879
41 6D+2 0.00000 -0.25374 0.11765 0.68947 -0.18261
42 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.06706 0.02010 0.01160 0.00523
44 2S 0.00000 0.40091 -0.56692 0.85068 -0.07821
45 3S 0.00000 -2.26768 -2.41016 0.55142 -0.05110
46 4PX 0.04019 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.72157 -0.00580 -0.17900 -0.00463
48 4PZ 0.00000 0.00375 0.43884 0.20707 0.21641
49 5PX -0.00993 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.72741 -0.53307 -0.38814 0.24235
51 5PZ 0.00000 -0.98902 0.59239 -0.69604 0.22025
52 6D 0 0.00000 -0.43835 -0.44486 -0.59027 -0.32383
53 6D+1 -0.44316 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.48918 0.05309 -0.37448 0.26879
55 6D+2 0.00000 0.25374 0.11765 -0.68947 -0.18261
56 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.03061 -0.06459 -0.03389 0.03946
58 2S 0.00000 0.18591 -0.58926 -0.72395 0.60285
59 3S 0.00000 -1.21773 2.73670 1.29915 -1.49765
60 4PX -0.02410 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.01225 -0.03306 0.02003 -0.05132
62 4PZ 0.00000 -0.23707 0.17673 -0.24863 0.10080
63 5PX -0.05876 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.92943 -0.44425 -0.09187 1.07516
65 5PZ 0.00000 0.52008 1.04954 0.61738 0.52310
66 6D 0 0.00000 -0.01964 0.68883 0.19709 0.45240
67 6D+1 0.68291 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.14088 -0.13528 -0.13006 -0.36476
69 6D+2 0.00000 0.40365 -0.19817 -0.19362 0.61932
70 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.03061 -0.06459 0.03389 0.03946
72 2S 0.00000 -0.18591 -0.58926 0.72395 0.60285
73 3S 0.00000 1.21773 2.73670 -1.29915 -1.49765
74 4PX 0.02410 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.01225 0.03306 0.02003 0.05132
76 4PZ 0.00000 0.23707 0.17673 0.24863 0.10080
77 5PX 0.05876 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.92943 0.44425 -0.09187 -1.07516
79 5PZ 0.00000 -0.52008 1.04954 -0.61738 0.52310
80 6D 0 0.00000 0.01964 0.68883 -0.19709 0.45240
81 6D+1 -0.68291 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.14088 0.13528 -0.13006 0.36476
83 6D+2 0.00000 -0.40365 -0.19817 0.19362 0.61932
84 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 1.10827 0.00000 -0.81130
86 2S 0.00000 0.00000 0.43890 0.00000 -0.18058
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 -0.11084 0.00000 0.10722 0.00000
89 3PZ 0.00000 0.00000 1.00842 0.00000 -0.59162
90 8 H 1S 0.00000 0.00000 -0.03520 0.00000 -0.26189
91 2S 0.00000 0.00000 0.10888 0.00000 -0.15723
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.59505 0.00000 0.56545 0.00000
94 3PZ 0.00000 0.00000 0.11119 0.00000 0.21552
95 9 H 1S 0.00000 -0.73233 0.19321 0.88302 -0.00806
96 2S 0.00000 -0.21562 0.00719 0.21876 -0.01627
97 3PX 0.01252 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.66270 -0.20620 -0.53277 -0.03533
99 3PZ 0.00000 0.02933 -0.00648 -0.58679 0.20277
100 10 H 1S 0.00000 0.73233 0.19321 -0.88302 -0.00806
101 2S 0.00000 0.21562 0.00719 -0.21876 -0.01627
102 3PX -0.01252 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.66270 0.20620 -0.53277 0.03533
104 3PZ 0.00000 -0.02933 -0.00648 0.58679 0.20277
101 102 103 104
(B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 3.21299 3.27569 3.30007 3.77174
1 1 C 1S 0.00000 0.01357 0.00000 -0.03859
2 2S 0.00000 -0.16479 0.00000 -0.07094
3 3S 0.00000 -0.23929 0.00000 0.15259
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.84431 0.00000 0.08733 0.00000
6 4PZ 0.00000 -0.55892 0.00000 0.11413
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.94801 0.00000 -0.01101 0.00000
9 5PZ 0.00000 -0.32418 0.00000 0.21761
10 6D 0 0.00000 0.99874 0.00000 -0.63609
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.34728 0.00000 0.98439 0.00000
13 6D+2 0.00000 0.64328 0.00000 -0.58965
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.01562 0.00000 -0.04774
16 2S 0.00000 0.46265 0.00000 -0.20161
17 3S 0.00000 1.47793 0.00000 1.86478
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY -0.55801 0.00000 0.21272 0.00000
20 4PZ 0.00000 0.19204 0.00000 0.49420
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.21903 0.00000 -0.44309 0.00000
23 5PZ 0.00000 -0.21390 0.00000 -0.18836
24 6D 0 0.00000 0.99718 0.00000 1.57725
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.50124 0.00000 0.21646 0.00000
27 6D+2 0.00000 0.16390 0.00000 0.54044
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00746 0.03681 0.01705 0.00983
30 2S -0.06289 -0.14096 -0.18164 0.06822
31 3S -0.51437 -1.40929 -0.43920 -0.93310
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY -0.26804 -0.33271 0.05396 -0.29763
34 4PZ 0.24279 0.06095 0.56938 -0.08503
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY -0.15551 0.09371 0.04406 0.26703
37 5PZ -0.07329 0.10008 0.83916 -0.23055
38 6D 0 -0.36761 0.35201 -0.43138 0.70559
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.72842 -0.13508 0.41006 -1.07391
41 6D+2 -0.16207 0.64613 -0.13555 0.50753
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00746 0.03681 -0.01705 0.00983
44 2S 0.06289 -0.14096 0.18164 0.06822
45 3S 0.51437 -1.40929 0.43920 -0.93310
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY -0.26804 0.33271 0.05396 0.29763
48 4PZ -0.24279 0.06095 -0.56938 -0.08503
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY -0.15551 -0.09371 0.04406 -0.26703
51 5PZ 0.07329 0.10008 -0.83916 -0.23055
52 6D 0 0.36761 0.35201 0.43138 0.70559
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.72842 0.13508 0.41006 1.07391
55 6D+2 0.16207 0.64613 0.13555 0.50753
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.02049 -0.02872 -0.03444 -0.00012
58 2S 0.25386 -0.12838 -0.48738 -0.41428
59 3S -0.87836 1.09265 1.38934 -0.20812
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.04457 -0.20651 0.26925 0.06273
62 4PZ 0.12051 -0.26667 0.21915 -0.07830
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.39711 -0.14502 0.22090 -0.25765
65 5PZ 0.69499 0.05775 0.63243 0.07657
66 6D 0 0.35466 0.28385 0.82949 -0.35827
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.74845 0.56164 0.28803 -0.73715
69 6D+2 0.33505 -0.09437 0.22500 -0.10884
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.02049 -0.02872 0.03444 -0.00012
72 2S -0.25386 -0.12838 0.48738 -0.41428
73 3S 0.87836 1.09265 -1.38934 -0.20812
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY 0.04457 0.20651 0.26925 -0.06273
76 4PZ -0.12051 -0.26667 -0.21915 -0.07830
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY 0.39711 0.14502 0.22090 0.25765
79 5PZ -0.69499 0.05775 -0.63243 0.07657
80 6D 0 -0.35466 0.28385 -0.82949 -0.35827
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.74845 -0.56164 0.28803 0.73715
83 6D+2 -0.33505 -0.09437 -0.22500 -0.10884
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.79626 0.00000 0.39764
86 2S 0.00000 -0.14176 0.00000 0.07697
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY -0.01006 0.00000 0.55108 0.00000
89 3PZ 0.00000 -0.53262 0.00000 0.20773
90 8 H 1S 0.00000 -0.93456 0.00000 -1.27918
91 2S 0.00000 -0.12230 0.00000 -0.09109
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY -0.17499 0.00000 -0.13900 0.00000
94 3PZ 0.00000 0.64985 0.00000 0.75960
95 9 H 1S 0.33333 0.68170 -0.38036 0.89853
96 2S 0.09982 0.17822 -0.12506 0.04900
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY -0.32542 -0.31555 0.23944 -0.47246
99 3PZ 0.23559 -0.46650 0.03682 -0.25600
100 10 H 1S -0.33333 0.68170 0.38036 0.89853
101 2S -0.09982 0.17822 0.12506 0.04900
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY -0.32542 0.31555 0.23944 0.47246
104 3PZ -0.23559 -0.46650 -0.03682 -0.25600
Beta Molecular Orbital Coefficients:
1 2 3 4 5
(B2)--O (A1)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232
1 1 C 1S 0.00000 0.00016 0.99727 0.00040 0.00000
2 2S 0.00000 0.00033 0.01775 0.00004 0.00000
3 3S 0.00000 0.00342 -0.00268 0.00193 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00003 0.00000 0.00000 0.00000 0.00002
6 4PZ 0.00000 0.00000 0.00055 0.00008 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00147 0.00000 0.00000 0.00000 -0.00102
9 5PZ 0.00000 0.00198 0.00077 0.00251 0.00000
10 6D 0 0.00000 0.00043 0.00021 0.00010 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.00059 0.00000 0.00000 0.00000 0.00019
13 6D+2 0.00000 0.00058 -0.00092 -0.00019 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00003 -0.00009 0.01715 0.00000
16 2S 0.00000 0.00012 0.00049 0.00009 0.00000
17 3S 0.00000 -0.00341 -0.00665 0.00031 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00017 0.00000 0.00000 0.00000 -0.00018
20 4PZ 0.00000 0.00011 0.00000 -0.00001 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00116 0.00000 0.00000 0.00000 0.00354
23 5PZ 0.00000 0.00274 0.00380 0.00109 0.00000
24 6D 0 0.00000 -0.00018 -0.00002 -0.00033 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00021 0.00000 0.00000 0.00000 0.00006
27 6D+2 0.00000 -0.00015 0.00019 0.00048 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00007 0.00006 -0.00034 0.70505 0.70519
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6 7 8 9 10
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453
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104 3PZ -0.00008 -0.00452 0.00664 -0.00154 0.00680
11 12 13 14 15
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354
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2 2S 0.23856 -0.06357 0.00000 -0.07931 0.00000
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9 5PZ 0.01546 0.06507 0.00000 0.07833 0.00000
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29 3 C 1S 0.03994 0.03155 -0.01367 0.04706 0.01795
30 2S -0.08380 -0.06187 0.02787 -0.10748 -0.04695
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72 2S -0.08634 -0.01473 0.01626 0.10464 -0.02977
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16 17 18 19 20
(A1)--O (B1)--O (A1)--O (A2)--O (B2)--O
Eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258
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6 4PZ 0.33326 0.00000 -0.08644 0.00000 0.00000
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23 5PZ 0.00641 0.00000 0.04478 0.00000 0.00000
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31 3S 0.02104 0.00000 -0.01762 0.00000 -0.04791
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41 6D+2 -0.00603 0.00000 0.00673 0.00000 0.00337
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44 2S 0.02423 0.00000 0.03770 0.00000 0.03017
45 3S 0.02104 0.00000 -0.01762 0.00000 0.04791
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47 4PY -0.13509 0.00000 -0.06087 0.00000 -0.11393
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58 2S -0.06611 0.00000 -0.12831 0.00000 0.09455
59 3S -0.08758 0.00000 -0.18266 0.00000 0.10256
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61 4PY -0.21375 0.00000 -0.17607 0.00000 0.35623
62 4PZ -0.07083 0.00000 0.27317 0.00000 -0.13340
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66 6D 0 -0.01595 0.00000 0.01166 0.00000 -0.00076
67 6D+1 0.00000 0.00983 0.00000 0.01848 0.00000
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69 6D+2 -0.01454 0.00000 -0.00659 0.00000 0.01441
70 6D-2 0.00000 -0.01905 0.00000 -0.01302 0.00000
71 6 N 1S 0.02874 0.00000 0.05582 0.00000 0.03813
72 2S -0.06611 0.00000 -0.12831 0.00000 -0.09455
73 3S -0.08758 0.00000 -0.18266 0.00000 -0.10256
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75 4PY 0.21375 0.00000 0.17607 0.00000 0.35623
76 4PZ -0.07083 0.00000 0.27317 0.00000 0.13340
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78 5PY 0.12076 0.00000 0.16112 0.00000 0.28487
79 5PZ -0.00657 0.00000 0.20415 0.00000 0.11923
80 6D 0 -0.01595 0.00000 0.01166 0.00000 0.00076
81 6D+1 0.00000 0.00983 0.00000 -0.01848 0.00000
82 6D-1 -0.00242 0.00000 0.00673 0.00000 0.00231
83 6D+2 -0.01454 0.00000 -0.00659 0.00000 -0.01441
84 6D-2 0.00000 0.01905 0.00000 -0.01302 0.00000
85 7 H 1S -0.22962 0.00000 0.19109 0.00000 0.00000
86 2S -0.08218 0.00000 0.06257 0.00000 0.00000
87 3PX 0.00000 0.00781 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00893
89 3PZ -0.01555 0.00000 0.00851 0.00000 0.00000
90 8 H 1S -0.04182 0.00000 0.16294 0.00000 0.00000
91 2S -0.01995 0.00000 0.10432 0.00000 0.00000
92 3PX 0.00000 0.00546 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00433
94 3PZ 0.00184 0.00000 -0.00662 0.00000 0.00000
95 9 H 1S 0.19244 0.00000 0.00551 0.00000 -0.11890
96 2S 0.06874 0.00000 -0.01145 0.00000 -0.05000
97 3PX 0.00000 0.00647 0.00000 0.00799 0.00000
98 3PY -0.01032 0.00000 0.00326 0.00000 0.00115
99 3PZ -0.00466 0.00000 -0.00604 0.00000 0.00714
100 10 H 1S 0.19244 0.00000 0.00551 0.00000 0.11890
101 2S 0.06874 0.00000 -0.01145 0.00000 0.05000
102 3PX 0.00000 0.00647 0.00000 -0.00799 0.00000
103 3PY 0.01032 0.00000 -0.00326 0.00000 0.00115
104 3PZ -0.00466 0.00000 -0.00604 0.00000 -0.00714
21 22 23 24 25
(B1)--O (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- -0.37562 0.10404 0.11839 0.18598 0.22188
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6 4PZ 0.00000 0.00000 0.00000 0.01306 0.00000
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13 6D+2 0.00000 0.00000 0.00000 0.00424 0.00000
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20 4PZ 0.00000 0.00000 0.00000 -0.17709 0.00000
21 5PX 0.29971 0.00000 0.58074 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.36359
23 5PZ 0.00000 0.00000 0.00000 -0.71632 0.00000
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26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00389
27 6D+2 0.00000 0.00000 0.00000 0.00605 0.00000
28 6D-2 0.00000 0.04612 0.00000 0.00000 0.00000
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30 2S 0.00000 0.00000 0.00000 -0.03958 -0.06581
31 3S 0.00000 0.00000 0.00000 -0.81614 -1.22129
32 4PX 0.18343 0.31495 -0.17631 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.11434 -0.14931
34 4PZ 0.00000 0.00000 0.00000 -0.06043 -0.06440
35 5PX 0.12233 0.48836 -0.34449 0.00000 0.00000
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38 6D 0 0.00000 0.00000 0.00000 -0.00889 0.01106
39 6D+1 0.02224 0.02256 0.03090 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00315 -0.00958
41 6D+2 0.00000 0.00000 0.00000 0.00546 0.01216
42 6D-2 -0.02152 -0.00045 -0.02089 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.03927 -0.05442
44 2S 0.00000 0.00000 0.00000 -0.03958 0.06581
45 3S 0.00000 0.00000 0.00000 -0.81614 1.22129
46 4PX 0.18343 -0.31495 -0.17631 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.11434 -0.14931
48 4PZ 0.00000 0.00000 0.00000 -0.06043 0.06440
49 5PX 0.12233 -0.48836 -0.34449 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.36316 -0.83309
51 5PZ 0.00000 0.00000 0.00000 -0.12646 0.50625
52 6D 0 0.00000 0.00000 0.00000 -0.00889 -0.01106
53 6D+1 0.02224 -0.02256 0.03090 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 -0.00315 -0.00958
55 6D+2 0.00000 0.00000 0.00000 0.00546 -0.01216
56 6D-2 0.02152 -0.00045 0.02089 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00227 -0.00786
58 2S 0.00000 0.00000 0.00000 -0.01305 0.02894
59 3S 0.00000 0.00000 0.00000 0.05311 -0.06479
60 4PX -0.15322 -0.25801 -0.15498 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.01319 -0.01287
62 4PZ 0.00000 0.00000 0.00000 -0.02492 0.03145
63 5PX -0.12388 -0.38495 -0.21096 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.06743 0.08357
65 5PZ 0.00000 0.00000 0.00000 -0.01591 0.01368
66 6D 0 0.00000 0.00000 0.00000 -0.00174 -0.00446
67 6D+1 0.01037 0.01150 -0.02430 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.00653 -0.00680
69 6D+2 0.00000 0.00000 0.00000 0.00097 0.00066
70 6D-2 0.01669 0.01172 -0.01357 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00227 0.00786
72 2S 0.00000 0.00000 0.00000 -0.01305 -0.02894
73 3S 0.00000 0.00000 0.00000 0.05311 0.06479
74 4PX -0.15322 0.25801 -0.15498 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.01319 -0.01287
76 4PZ 0.00000 0.00000 0.00000 -0.02492 -0.03145
77 5PX -0.12388 0.38495 -0.21096 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 -0.06743 0.08357
79 5PZ 0.00000 0.00000 0.00000 -0.01591 -0.01368
80 6D 0 0.00000 0.00000 0.00000 -0.00174 0.00446
81 6D+1 0.01037 -0.01150 -0.02430 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00653 -0.00680
83 6D+2 0.00000 0.00000 0.00000 0.00097 -0.00066
84 6D-2 -0.01669 0.01172 0.01357 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.00388 0.00000
86 2S 0.00000 0.00000 0.00000 0.22881 0.00000
87 3PX -0.00864 0.00000 0.01990 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00365
89 3PZ 0.00000 0.00000 0.00000 0.00154 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.02410 0.00000
91 2S 0.00000 0.00000 0.00000 1.46726 0.00000
92 3PX 0.01351 0.00000 0.01524 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00242
94 3PZ 0.00000 0.00000 0.00000 -0.01836 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.02289 0.00526
96 2S 0.00000 0.00000 0.00000 1.01443 1.75412
97 3PX 0.00668 0.01738 -0.00805 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 -0.01109 -0.02332
99 3PZ 0.00000 0.00000 0.00000 -0.00643 -0.00732
100 10 H 1S 0.00000 0.00000 0.00000 0.02289 -0.00526
101 2S 0.00000 0.00000 0.00000 1.01443 -1.75412
102 3PX 0.00668 -0.01738 -0.00805 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.01109 -0.02332
104 3PZ 0.00000 0.00000 0.00000 -0.00643 0.00732
26 27 28 29 30
(A1)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 0.23113 0.24770 0.32782 0.38097 0.38122
1 1 C 1S 0.07257 0.01409 0.00000 -0.05862 0.00000
2 2S -0.09119 -0.05388 0.00000 0.00439 0.00000
3 3S -1.33859 -0.32592 0.00000 1.08587 0.00000
4 4PX 0.00000 0.00000 -0.21330 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08100
6 4PZ 0.23567 0.04195 0.00000 0.08135 0.00000
7 5PX 0.00000 0.00000 -0.60274 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -1.13900
9 5PZ 1.27229 0.45104 0.00000 0.91755 0.00000
10 6D 0 -0.01780 -0.00890 0.00000 -0.00968 0.00000
11 6D+1 0.00000 0.00000 0.02032 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01364
13 6D+2 -0.00452 -0.00860 0.00000 0.01274 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.01341 0.05911 0.00000 -0.03235 0.00000
16 2S 0.02275 -0.11953 0.00000 -0.04133 0.00000
17 3S 0.33607 -0.42076 0.00000 2.11574 0.00000
18 4PX 0.00000 0.00000 0.24725 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.04075
20 4PZ 0.06745 -0.10567 0.00000 -0.07278 0.00000
21 5PX 0.00000 0.00000 0.71314 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.94646
23 5PZ 0.51282 -1.65106 0.00000 -0.61835 0.00000
24 6D 0 0.00590 -0.01357 0.00000 0.02444 0.00000
25 6D+1 0.00000 0.00000 0.01921 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03038
27 6D+2 0.00453 -0.02154 0.00000 0.01053 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.01669 -0.04227 0.00000 0.00251 0.06472
30 2S -0.01774 0.08911 0.00000 -0.04778 -0.07494
31 3S 0.04554 0.07670 0.00000 0.16080 -1.48714
32 4PX 0.00000 0.00000 -0.21126 0.00000 0.00000
33 4PY -0.00444 0.05842 0.00000 0.08633 0.13470
34 4PZ 0.02388 0.07301 0.00000 -0.06245 0.05995
35 5PX 0.00000 0.00000 -0.64695 0.00000 0.00000
36 5PY -0.01663 0.93340 0.00000 0.97004 0.65482
37 5PZ -0.03359 0.68523 0.00000 -1.19107 0.81831
38 6D 0 0.00627 -0.00850 0.00000 -0.00399 -0.00115
39 6D+1 0.00000 0.00000 -0.01249 0.00000 0.00000
40 6D-1 0.00464 0.01795 0.00000 0.00800 -0.00131
41 6D+2 0.00122 0.00740 0.00000 0.00622 0.00695
42 6D-2 0.00000 0.00000 -0.01298 0.00000 0.00000
43 4 C 1S 0.01669 -0.04227 0.00000 0.00251 -0.06472
44 2S -0.01774 0.08911 0.00000 -0.04778 0.07494
45 3S 0.04554 0.07670 0.00000 0.16080 1.48714
46 4PX 0.00000 0.00000 -0.21126 0.00000 0.00000
47 4PY 0.00444 -0.05842 0.00000 -0.08633 0.13470
48 4PZ 0.02388 0.07301 0.00000 -0.06245 -0.05995
49 5PX 0.00000 0.00000 -0.64695 0.00000 0.00000
50 5PY 0.01663 -0.93340 0.00000 -0.97004 0.65482
51 5PZ -0.03359 0.68523 0.00000 -1.19107 -0.81831
52 6D 0 0.00627 -0.00850 0.00000 -0.00399 0.00115
53 6D+1 0.00000 0.00000 -0.01249 0.00000 0.00000
54 6D-1 -0.00464 -0.01795 0.00000 -0.00800 -0.00131
55 6D+2 0.00122 0.00740 0.00000 0.00622 -0.00695
56 6D-2 0.00000 0.00000 0.01298 0.00000 0.00000
57 5 N 1S -0.00015 -0.01032 0.00000 0.08620 -0.08559
58 2S 0.02759 -0.01812 0.00000 -0.07203 0.05576
59 3S -0.20953 0.38383 0.00000 -1.72872 1.85302
60 4PX 0.00000 0.00000 0.28446 0.00000 0.00000
61 4PY -0.03000 -0.00257 0.00000 0.06389 -0.00114
62 4PZ 0.00723 -0.03463 0.00000 -0.05725 0.07370
63 5PX 0.00000 0.00000 0.55374 0.00000 0.00000
64 5PY 0.06623 -0.06678 0.00000 0.29855 -0.32480
65 5PZ -0.13490 0.07173 0.00000 -0.47266 0.34270
66 6D 0 -0.00831 0.00861 0.00000 -0.02837 0.00209
67 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000
68 6D-1 -0.00927 -0.00083 0.00000 0.00417 0.00767
69 6D+2 0.00107 0.00145 0.00000 0.00906 -0.01511
70 6D-2 0.00000 0.00000 -0.00037 0.00000 0.00000
71 6 N 1S -0.00015 -0.01032 0.00000 0.08620 0.08559
72 2S 0.02759 -0.01812 0.00000 -0.07203 -0.05576
73 3S -0.20953 0.38383 0.00000 -1.72872 -1.85302
74 4PX 0.00000 0.00000 0.28446 0.00000 0.00000
75 4PY 0.03000 0.00257 0.00000 -0.06389 -0.00114
76 4PZ 0.00723 -0.03463 0.00000 -0.05725 -0.07370
77 5PX 0.00000 0.00000 0.55374 0.00000 0.00000
78 5PY -0.06623 0.06678 0.00000 -0.29855 -0.32480
79 5PZ -0.13490 0.07173 0.00000 -0.47266 -0.34270
80 6D 0 -0.00831 0.00861 0.00000 -0.02837 -0.00209
81 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000
82 6D-1 0.00927 0.00083 0.00000 -0.00417 0.00767
83 6D+2 0.00107 0.00145 0.00000 0.00906 0.01511
84 6D-2 0.00000 0.00000 0.00037 0.00000 0.00000
85 7 H 1S 0.02418 -0.00738 0.00000 -0.09274 0.00000
86 2S 2.33337 0.69059 0.00000 0.28661 0.00000
87 3PX 0.00000 0.00000 -0.01963 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.01548
89 3PZ 0.02866 0.01142 0.00000 0.00413 0.00000
90 8 H 1S -0.00911 0.01611 0.00000 0.11593 0.00000
91 2S -0.76957 2.08110 0.00000 0.38385 0.00000
92 3PX 0.00000 0.00000 0.02390 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.02662
94 3PZ 0.01011 -0.01750 0.00000 0.01627 0.00000
95 9 H 1S 0.01509 -0.02768 0.00000 0.01464 0.01815
96 2S 0.08004 -1.43202 0.00000 -0.48266 -0.49056
97 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000
98 3PY 0.00161 0.00639 0.00000 0.01078 -0.00910
99 3PZ 0.00318 0.00781 0.00000 -0.00718 0.01244
100 10 H 1S 0.01509 -0.02768 0.00000 0.01464 -0.01815
101 2S 0.08004 -1.43202 0.00000 -0.48266 0.49056
102 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000
103 3PY -0.00161 -0.00639 0.00000 -0.01078 -0.00910
104 3PZ 0.00318 0.00781 0.00000 -0.00718 -0.01244
31 32 33 34 35
(B2)--V (A1)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.46976 0.49427 0.50857 0.53769 0.64679
1 1 C 1S 0.00000 0.05875 0.00000 -0.07003 -0.03101
2 2S 0.00000 0.15020 0.00000 0.25047 -0.24804
3 3S 0.00000 -2.70363 0.00000 1.13045 1.65819
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.08226 0.00000 0.22476 0.00000 0.00000
6 4PZ 0.00000 -0.03515 0.00000 0.23630 -0.05011
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 2.86211 0.00000 -1.18862 0.00000 0.00000
9 5PZ 0.00000 -1.20519 0.00000 0.58941 0.76308
10 6D 0 0.00000 0.03588 0.00000 0.03812 0.07655
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02343 0.00000 -0.01295 0.00000 0.00000
13 6D+2 0.00000 -0.00463 0.00000 0.04698 0.02719
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.08655 0.00000 -0.10631 0.04396
16 2S 0.00000 0.11407 0.00000 0.13800 0.20525
17 3S 0.00000 3.91350 0.00000 3.34931 -1.64206
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.02843 0.00000 0.19249 0.00000 0.00000
20 4PZ 0.00000 -0.12904 0.00000 -0.10769 -0.15820
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.88550 0.00000 3.86963 0.00000 0.00000
23 5PZ 0.00000 -2.29914 0.00000 -2.71153 0.65533
24 6D 0 0.00000 0.08819 0.00000 -0.05145 0.18745
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.02115 0.00000 -0.01197 0.00000 0.00000
27 6D+2 0.00000 -0.05259 0.00000 -0.06058 -0.02965
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.02373 0.02920 0.02595 0.07791 0.02991
30 2S 0.00213 0.15943 -0.06585 -0.00209 0.05755
31 3S -1.51821 -2.09044 -1.54338 -3.23800 0.01109
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.14374 0.00511 0.11772 0.04310 -0.11961
34 4PZ -0.14459 -0.11367 -0.01447 0.12238 0.07029
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.17974 1.79009 1.74045 1.75084 -0.58214
37 5PZ 0.73808 -0.41762 -2.69616 0.88601 0.75979
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39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 5PY 0.17974 -1.79009 1.74045 -1.75084 0.58214
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59 3S -0.93991 1.40909 -0.94300 0.86096 0.05730
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69 6D+2 0.01782 -0.04228 -0.01736 -0.02902 0.00367
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 2S 0.03102 -0.00417 0.02879 -0.02200 -0.01333
73 3S 0.93991 1.40909 0.94300 0.86096 0.05730
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.01330 0.13385 -0.07534 -0.13385 -0.19408
76 4PZ -0.15501 -0.11294 -0.00409 0.18124 0.04945
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79 5PZ -1.10557 -0.07243 0.82939 0.98002 0.41271
80 6D 0 -0.04227 0.02880 0.04028 -0.01018 0.00807
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82 6D-1 -0.01114 -0.01490 0.03211 -0.01563 0.02239
83 6D+2 -0.01782 -0.04228 0.01736 -0.02902 0.00367
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.09026 0.00000 0.08222 0.04328
86 2S 0.00000 -0.08407 0.00000 0.25597 -0.00813
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00523 0.00000 0.02303 0.00000 0.00000
89 3PZ 0.00000 -0.00321 0.00000 -0.01492 -0.03333
90 8 H 1S 0.00000 0.20249 0.00000 -0.25069 0.48652
91 2S 0.00000 0.83126 0.00000 1.32056 -0.64743
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.03471 0.00000 -0.01233 0.00000 0.00000
94 3PZ 0.00000 0.04185 0.00000 -0.04061 0.10687
95 9 H 1S -0.06443 0.17995 -0.16106 -0.04066 0.44839
96 2S -0.14680 -0.52276 -0.26826 -0.54555 -0.26457
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00897 0.03233 -0.02404 -0.00871 0.08457
99 3PZ -0.01030 -0.00561 -0.00358 -0.01218 0.05974
100 10 H 1S 0.06443 0.17995 0.16106 -0.04066 0.44839
101 2S 0.14680 -0.52276 0.26826 -0.54555 -0.26457
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00897 -0.03233 -0.02404 0.00871 -0.08457
104 3PZ 0.01030 -0.00561 0.00358 -0.01218 0.05974
36 37 38 39 40
(B1)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 0.65244 0.69416 0.71501 0.71556 0.72541
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19 4PY 0.00000 -0.67948 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 -0.01005 0.00000
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23 5PZ 0.00000 0.00000 0.00000 -0.47352 0.00000
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26 6D-1 0.00000 -0.03780 0.00000 0.00000 0.00000
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29 3 C 1S 0.00000 -0.07059 0.00000 0.02920 0.00000
30 2S 0.00000 -0.14078 0.00000 -0.07979 0.00000
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34 4PZ 0.00000 -0.05793 0.00000 -0.43155 0.00000
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37 5PZ 0.00000 -0.48883 0.00000 1.01064 0.00000
38 6D 0 0.00000 -0.05884 0.00000 -0.08155 0.00000
39 6D+1 0.02462 0.00000 -0.00224 0.00000 0.03916
40 6D-1 0.00000 0.04245 0.00000 -0.05732 0.00000
41 6D+2 0.00000 0.14724 0.00000 -0.05158 0.00000
42 6D-2 -0.04747 0.00000 -0.08494 0.00000 0.05304
43 4 C 1S 0.00000 0.07059 0.00000 0.02920 0.00000
44 2S 0.00000 0.14078 0.00000 -0.07979 0.00000
45 3S 0.00000 -0.60475 0.00000 -0.45939 0.00000
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47 4PY 0.00000 0.15055 0.00000 -0.21413 0.00000
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50 5PY 0.00000 -0.56433 0.00000 0.14689 0.00000
51 5PZ 0.00000 0.48883 0.00000 1.01064 0.00000
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53 6D+1 0.02462 0.00000 -0.00224 0.00000 -0.03916
54 6D-1 0.00000 0.04245 0.00000 0.05732 0.00000
55 6D+2 0.00000 -0.14724 0.00000 -0.05158 0.00000
56 6D-2 0.04747 0.00000 0.08494 0.00000 0.05304
57 5 N 1S 0.00000 0.00845 0.00000 0.00894 0.00000
58 2S 0.00000 -0.06904 0.00000 -0.04568 0.00000
59 3S 0.00000 0.01871 0.00000 0.31868 0.00000
60 4PX 0.02719 0.00000 -0.03502 0.00000 -0.04415
61 4PY 0.00000 -0.00834 0.00000 0.06798 0.00000
62 4PZ 0.00000 -0.17596 0.00000 -0.00402 0.00000
63 5PX 0.15197 0.00000 -0.10871 0.00000 -0.10178
64 5PY 0.00000 -0.14230 0.00000 0.14704 0.00000
65 5PZ 0.00000 -0.50322 0.00000 0.24503 0.00000
66 6D 0 0.00000 0.00685 0.00000 0.06108 0.00000
67 6D+1 0.01547 0.00000 0.01813 0.00000 -0.04237
68 6D-1 0.00000 0.00276 0.00000 0.00887 0.00000
69 6D+2 0.00000 0.01976 0.00000 0.02096 0.00000
70 6D-2 -0.02541 0.00000 0.04586 0.00000 0.01475
71 6 N 1S 0.00000 -0.00845 0.00000 0.00894 0.00000
72 2S 0.00000 0.06904 0.00000 -0.04568 0.00000
73 3S 0.00000 -0.01871 0.00000 0.31868 0.00000
74 4PX 0.02719 0.00000 -0.03502 0.00000 0.04415
75 4PY 0.00000 -0.00834 0.00000 -0.06798 0.00000
76 4PZ 0.00000 0.17596 0.00000 -0.00402 0.00000
77 5PX 0.15197 0.00000 -0.10871 0.00000 0.10178
78 5PY 0.00000 -0.14230 0.00000 -0.14704 0.00000
79 5PZ 0.00000 0.50322 0.00000 0.24503 0.00000
80 6D 0 0.00000 -0.00685 0.00000 0.06108 0.00000
81 6D+1 0.01547 0.00000 0.01813 0.00000 0.04237
82 6D-1 0.00000 0.00276 0.00000 -0.00887 0.00000
83 6D+2 0.00000 -0.01976 0.00000 0.02096 0.00000
84 6D-2 0.02541 0.00000 -0.04586 0.00000 0.01475
85 7 H 1S 0.00000 0.00000 0.00000 -0.52498 0.00000
86 2S 0.00000 0.00000 0.00000 0.61427 0.00000
87 3PX 0.03608 0.00000 -0.01700 0.00000 0.00000
88 3PY 0.00000 -0.02528 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.13179 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 -0.21778 0.00000
91 2S 0.00000 0.00000 0.00000 0.20663 0.00000
92 3PX 0.00525 0.00000 -0.00104 0.00000 0.00000
93 3PY 0.00000 -0.02428 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.05632 0.00000
95 9 H 1S 0.00000 -0.31747 0.00000 0.19926 0.00000
96 2S 0.00000 0.37794 0.00000 -0.25286 0.00000
97 3PX 0.02683 0.00000 -0.01804 0.00000 -0.00335
98 3PY 0.00000 -0.08771 0.00000 0.04065 0.00000
99 3PZ 0.00000 0.00143 0.00000 -0.00823 0.00000
100 10 H 1S 0.00000 0.31747 0.00000 0.19926 0.00000
101 2S 0.00000 -0.37794 0.00000 -0.25286 0.00000
102 3PX 0.02683 0.00000 -0.01804 0.00000 0.00335
103 3PY 0.00000 -0.08771 0.00000 -0.04065 0.00000
104 3PZ 0.00000 -0.00143 0.00000 -0.00823 0.00000
41 42 43 44 45
(A1)--V (B2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.72795 0.74373 0.81420 0.81921 0.83159
1 1 C 1S -0.05993 0.00000 0.00000 0.00000 0.01400
2 2S 0.16241 0.00000 0.00000 0.00000 -0.52084
3 3S 0.12740 0.00000 0.00000 0.00000 0.79181
4 4PX 0.00000 0.00000 -0.28112 0.00000 0.00000
5 4PY 0.00000 -0.59360 0.00000 -0.12835 0.00000
6 4PZ -0.08129 0.00000 0.00000 0.00000 -0.53249
7 5PX 0.00000 0.00000 0.40943 0.00000 0.00000
8 5PY 0.00000 0.95734 0.00000 -0.51852 0.00000
9 5PZ 0.15492 0.00000 0.00000 0.00000 1.20633
10 6D 0 -0.22666 0.00000 0.00000 0.00000 -0.05846
11 6D+1 0.00000 0.00000 -0.03874 0.00000 0.00000
12 6D-1 0.00000 0.29118 0.00000 -0.05309 0.00000
13 6D+2 0.03430 0.00000 0.00000 0.00000 -0.06829
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.04855 0.00000 0.00000 0.00000 -0.02053
16 2S 0.33735 0.00000 0.00000 0.00000 0.10073
17 3S -0.31343 0.00000 0.00000 0.00000 2.10950
18 4PX 0.00000 0.00000 -0.74940 0.00000 0.00000
19 4PY 0.00000 -0.09245 0.00000 -0.15046 0.00000
20 4PZ -0.19960 0.00000 0.00000 0.00000 0.28444
21 5PX 0.00000 0.00000 1.48028 0.00000 0.00000
22 5PY 0.00000 1.33489 0.00000 2.24741 0.00000
23 5PZ 0.50979 0.00000 0.00000 0.00000 -1.75779
24 6D 0 0.07450 0.00000 0.00000 0.00000 -0.12648
25 6D+1 0.00000 0.00000 -0.01515 0.00000 0.00000
26 6D-1 0.00000 -0.02442 0.00000 -0.15321 0.00000
27 6D+2 -0.14024 0.00000 0.00000 0.00000 -0.10652
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02220 0.02585 0.00000 0.01441 0.04183
30 2S 0.50905 -0.30047 0.00000 0.03282 -0.13146
31 3S -0.42582 -0.16426 0.00000 -1.05558 -0.71070
32 4PX 0.00000 0.00000 0.48806 0.00000 0.00000
33 4PY -0.22852 -0.05632 0.00000 -0.37497 -0.25886
34 4PZ 0.03042 0.29193 0.00000 -0.43621 0.10060
35 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000
36 5PY 0.17724 0.47330 0.00000 1.92127 1.57376
37 5PZ -0.02268 -1.05295 0.00000 -0.22835 -0.24211
38 6D 0 0.02181 0.09389 0.00000 -0.12689 0.13975
39 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000
40 6D-1 -0.07059 0.15545 0.00000 0.17907 0.12914
41 6D+2 0.01757 -0.00219 0.00000 -0.05854 0.03327
42 6D-2 0.00000 0.00000 0.07069 0.00000 0.00000
43 4 C 1S -0.02220 -0.02585 0.00000 -0.01441 0.04183
44 2S 0.50905 0.30047 0.00000 -0.03282 -0.13146
45 3S -0.42582 0.16426 0.00000 1.05558 -0.71070
46 4PX 0.00000 0.00000 0.48806 0.00000 0.00000
47 4PY 0.22852 -0.05632 0.00000 -0.37497 0.25886
48 4PZ 0.03042 -0.29193 0.00000 0.43621 0.10060
49 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000
50 5PY -0.17724 0.47330 0.00000 1.92127 -1.57376
51 5PZ -0.02268 1.05295 0.00000 0.22835 -0.24211
52 6D 0 0.02181 -0.09389 0.00000 0.12689 0.13975
53 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000
54 6D-1 0.07059 0.15545 0.00000 0.17907 -0.12914
55 6D+2 0.01757 0.00219 0.00000 0.05854 0.03327
56 6D-2 0.00000 0.00000 -0.07069 0.00000 0.00000
57 5 N 1S 0.01740 -0.01871 0.00000 0.01221 -0.01665
58 2S -0.05878 0.11684 0.00000 -0.10472 0.14171
59 3S -0.07729 -1.10120 0.00000 0.42673 -0.66996
60 4PX 0.00000 0.00000 0.05306 0.00000 0.00000
61 4PY -0.01122 -0.25082 0.00000 0.02966 -0.23832
62 4PZ 0.08301 0.10313 0.00000 -0.16170 0.19639
63 5PX 0.00000 0.00000 0.03183 0.00000 0.00000
64 5PY -0.02983 0.15195 0.00000 -0.38204 0.09712
65 5PZ 0.11645 -0.12044 0.00000 -0.25252 -0.26918
66 6D 0 0.02505 -0.07369 0.00000 0.05829 -0.02725
67 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000
68 6D-1 0.02015 -0.08350 0.00000 -0.03191 -0.04342
69 6D+2 0.00564 0.05951 0.00000 -0.01484 0.07043
70 6D-2 0.00000 0.00000 0.00668 0.00000 0.00000
71 6 N 1S 0.01740 0.01871 0.00000 -0.01221 -0.01665
72 2S -0.05878 -0.11684 0.00000 0.10472 0.14171
73 3S -0.07729 1.10120 0.00000 -0.42673 -0.66996
74 4PX 0.00000 0.00000 0.05306 0.00000 0.00000
75 4PY 0.01122 -0.25082 0.00000 0.02966 0.23832
76 4PZ 0.08301 -0.10313 0.00000 0.16170 0.19639
77 5PX 0.00000 0.00000 0.03183 0.00000 0.00000
78 5PY 0.02983 0.15195 0.00000 -0.38204 -0.09712
79 5PZ 0.11645 0.12044 0.00000 0.25252 -0.26918
80 6D 0 0.02505 0.07369 0.00000 -0.05829 -0.02725
81 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000
82 6D-1 -0.02015 -0.08350 0.00000 -0.03191 0.04342
83 6D+2 0.00564 -0.05951 0.00000 0.01484 0.07043
84 6D-2 0.00000 0.00000 -0.00668 0.00000 0.00000
85 7 H 1S -0.62622 0.00000 0.00000 0.00000 -0.11957
86 2S 0.66491 0.00000 0.00000 0.00000 0.54739
87 3PX 0.00000 0.00000 0.01679 0.00000 0.00000
88 3PY 0.00000 -0.05590 0.00000 -0.00137 0.00000
89 3PZ 0.15235 0.00000 0.00000 0.00000 0.07915
90 8 H 1S 0.19350 0.00000 0.00000 0.00000 -0.23104
91 2S -0.32948 0.00000 0.00000 0.00000 1.21042
92 3PX 0.00000 0.00000 0.00648 0.00000 0.00000
93 3PY 0.00000 -0.02166 0.00000 0.04209 0.00000
94 3PZ 0.07524 0.00000 0.00000 0.00000 -0.11889
95 9 H 1S -0.18175 0.17971 0.00000 0.24382 0.16011
96 2S 0.29132 -0.37778 0.00000 -1.35478 -0.88788
97 3PX 0.00000 0.00000 0.00346 0.00000 0.00000
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99 3PZ -0.01758 0.05287 0.00000 0.06507 0.05516
100 10 H 1S -0.18175 -0.17971 0.00000 -0.24382 0.16011
101 2S 0.29132 0.37778 0.00000 1.35478 -0.88788
102 3PX 0.00000 0.00000 0.00346 0.00000 0.00000
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46 47 48 49 50
(A1)--V (B2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 0.91803 0.94734 0.94935 0.97837 1.05910
1 1 C 1S -0.00468 0.00000 0.03097 -0.03103 0.00000
2 2S 0.71737 0.00000 -0.53871 -0.21101 0.00000
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5 4PY 0.00000 0.56285 0.00000 0.00000 -0.23341
6 4PZ -0.41440 0.00000 -0.01226 0.56663 0.00000
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8 5PY 0.00000 0.18001 0.00000 0.00000 -0.00135
9 5PZ 1.94030 0.00000 -0.42922 -0.99156 0.00000
10 6D 0 -0.09146 0.00000 -0.01839 0.25178 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.06719 0.00000 0.00000 -0.15976
13 6D+2 -0.07999 0.00000 -0.06693 0.05589 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 2S -0.56399 0.00000 -0.08819 -0.25735 0.00000
17 3S 1.85604 0.00000 -0.70510 0.48578 0.00000
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20 4PZ -0.29903 0.00000 -0.79161 -0.03154 0.00000
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22 5PY 0.00000 0.33416 0.00000 0.00000 -1.93143
23 5PZ 0.45376 0.00000 3.35740 0.36130 0.00000
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26 6D-1 0.00000 -0.20393 0.00000 0.00000 0.19176
27 6D+2 0.05202 0.00000 0.12383 -0.01446 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00020 -0.00036 0.02933 -0.02384 -0.01146
30 2S -0.42664 -0.19786 -0.20246 -0.17333 -0.97574
31 3S 0.53333 -0.16201 1.63254 1.37999 2.99559
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34 4PZ -0.07549 0.33218 0.14261 -0.34903 -0.02556
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37 5PZ 0.50882 0.40302 -0.86072 0.26307 0.68607
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40 6D-1 0.03900 0.10824 -0.03987 0.14663 -0.15257
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42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 2S -0.42664 0.19786 -0.20246 -0.17333 0.97574
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70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00955 -0.00474 -0.01243 0.03814 0.02261
72 2S 0.04635 0.05432 0.17698 -0.18554 -0.08624
73 3S 0.03379 -0.18165 -0.94036 -0.13226 0.03940
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75 4PY -0.03006 0.11499 0.28066 0.08443 0.27302
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78 5PY 0.07595 0.19065 -0.24514 -0.16346 -0.79160
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82 6D-1 -0.01096 0.02797 -0.00257 0.00740 0.02633
83 6D+2 -0.00489 0.04369 0.05306 -0.04494 -0.05955
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.27779 0.00000 -0.06847 -0.16185 0.00000
86 2S 1.62057 0.00000 -0.59921 -1.12023 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.07311 0.00000 0.00000 0.01849
89 3PZ 0.15764 0.00000 -0.05621 -0.18795 0.00000
90 8 H 1S -0.00041 0.00000 -0.22747 -0.22589 0.00000
91 2S -0.90560 0.00000 -1.84636 -0.27541 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.08398 0.00000 0.00000 0.00531
94 3PZ 0.16061 0.00000 0.16594 0.01740 0.00000
95 9 H 1S -0.20371 -0.15585 0.04150 -0.07583 -0.13577
96 2S -0.90326 -0.69904 0.49902 -0.88493 -0.64409
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.06295 0.00946 -0.02169 0.14388 0.08024
99 3PZ 0.05559 0.09069 -0.00091 0.07339 0.05607
100 10 H 1S -0.20371 0.15585 0.04150 -0.07583 0.13577
101 2S -0.90326 0.69904 0.49902 -0.88493 0.64409
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.06295 0.00946 0.02169 -0.14388 0.08024
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51 52 53 54 55
(A1)--V (B1)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 1.06760 1.07336 1.08958 1.14299 1.15436
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27 6D+2 0.00259 0.00000 0.00000 -0.10031 0.00000
28 6D-2 0.00000 0.00000 -0.04569 0.00000 0.00000
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30 2S -0.34009 0.00000 0.00000 0.35583 -0.59160
31 3S -0.45508 0.00000 0.00000 -0.40540 4.38779
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36 5PY 1.05140 0.00000 0.00000 -0.45991 -1.32089
37 5PZ 0.53174 0.00000 0.00000 1.32051 1.38614
38 6D 0 -0.11045 0.00000 0.00000 -0.11969 0.08147
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40 6D-1 -0.07682 0.00000 0.00000 0.01279 0.02768
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42 6D-2 0.00000 0.32250 0.01441 0.00000 0.00000
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44 2S -0.34009 0.00000 0.00000 0.35583 0.59160
45 3S -0.45508 0.00000 0.00000 -0.40540 -4.38779
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47 4PY 0.17867 0.00000 0.00000 -0.00983 0.03673
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50 5PY -1.05140 0.00000 0.00000 0.45991 -1.32089
51 5PZ 0.53174 0.00000 0.00000 1.32051 -1.38614
52 6D 0 -0.11045 0.00000 0.00000 -0.11969 -0.08147
53 6D+1 0.00000 0.17606 -0.06869 0.00000 0.00000
54 6D-1 0.07682 0.00000 0.00000 -0.01279 0.02768
55 6D+2 0.07341 0.00000 0.00000 -0.12883 0.05155
56 6D-2 0.00000 -0.32250 0.01441 0.00000 0.00000
57 5 N 1S -0.03271 0.00000 0.00000 0.02782 0.03227
58 2S 0.14563 0.00000 0.00000 -0.04142 -0.05323
59 3S 0.24853 0.00000 0.00000 -0.80560 -0.07971
60 4PX 0.00000 0.05742 -0.70125 0.00000 0.00000
61 4PY 0.18508 0.00000 0.00000 -0.32624 -0.31580
62 4PZ -0.29118 0.00000 0.00000 -0.31038 0.21140
63 5PX 0.00000 0.12472 0.98851 0.00000 0.00000
64 5PY -0.48877 0.00000 0.00000 1.52471 0.91130
65 5PZ 1.05365 0.00000 0.00000 0.83524 -0.93206
66 6D 0 -0.01215 0.00000 0.00000 0.06698 0.00080
67 6D+1 0.00000 -0.03403 -0.01980 0.00000 0.00000
68 6D-1 -0.01571 0.00000 0.00000 -0.03881 -0.01765
69 6D+2 0.08423 0.00000 0.00000 0.04953 -0.04744
70 6D-2 0.00000 0.07671 0.03778 0.00000 0.00000
71 6 N 1S -0.03271 0.00000 0.00000 0.02782 -0.03227
72 2S 0.14563 0.00000 0.00000 -0.04142 0.05323
73 3S 0.24853 0.00000 0.00000 -0.80560 0.07971
74 4PX 0.00000 0.05742 0.70125 0.00000 0.00000
75 4PY -0.18508 0.00000 0.00000 0.32624 -0.31580
76 4PZ -0.29118 0.00000 0.00000 -0.31038 -0.21140
77 5PX 0.00000 0.12472 -0.98851 0.00000 0.00000
78 5PY 0.48877 0.00000 0.00000 -1.52471 0.91130
79 5PZ 1.05365 0.00000 0.00000 0.83524 0.93206
80 6D 0 -0.01215 0.00000 0.00000 0.06698 -0.00080
81 6D+1 0.00000 -0.03403 0.01980 0.00000 0.00000
82 6D-1 0.01571 0.00000 0.00000 0.03881 -0.01765
83 6D+2 0.08423 0.00000 0.00000 0.04953 0.04744
84 6D-2 0.00000 -0.07671 0.03778 0.00000 0.00000
85 7 H 1S -0.06807 0.00000 0.00000 0.51091 0.00000
86 2S -0.86051 0.00000 0.00000 0.65364 0.00000
87 3PX 0.00000 0.10378 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039
89 3PZ -0.09486 0.00000 0.00000 -0.08392 0.00000
90 8 H 1S 0.07347 0.00000 0.00000 -0.23117 0.00000
91 2S 0.25898 0.00000 0.00000 -0.09176 0.00000
92 3PX 0.00000 0.17427 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 -0.02266
94 3PZ 0.01288 0.00000 0.00000 -0.10910 0.00000
95 9 H 1S -0.12984 0.00000 0.00000 -0.16346 -0.24647
96 2S -0.56080 0.00000 0.00000 -0.01787 -0.20368
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98 3PY 0.02972 0.00000 0.00000 -0.00095 0.08847
99 3PZ -0.00163 0.00000 0.00000 -0.04377 0.05987
100 10 H 1S -0.12984 0.00000 0.00000 -0.16346 0.24647
101 2S -0.56080 0.00000 0.00000 -0.01787 0.20368
102 3PX 0.00000 0.14369 0.03213 0.00000 0.00000
103 3PY -0.02972 0.00000 0.00000 0.00095 0.08847
104 3PZ -0.00163 0.00000 0.00000 -0.04377 -0.05987
56 57 58 59 60
(A2)--V (B1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.18869 1.18877 1.23059 1.25217 1.29692
1 1 C 1S 0.00000 0.00000 0.00000 -0.01029 0.00000
2 2S 0.00000 0.00000 0.00000 -0.05529 0.00000
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8 5PY 0.00000 0.00000 1.92683 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.01403 0.00000
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11 6D+1 0.00000 -0.04014 0.00000 0.00000 0.65782
12 6D-1 0.00000 0.00000 0.20512 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.02702 0.00000
14 6D-2 0.29128 0.00000 0.00000 0.00000 0.00000
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16 2S 0.00000 0.00000 0.00000 -1.29138 0.00000
17 3S 0.00000 0.00000 0.00000 5.57037 0.00000
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19 4PY 0.00000 0.00000 0.15166 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.03531 0.00000
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23 5PZ 0.00000 0.00000 0.00000 0.36027 0.00000
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25 6D+1 0.00000 0.03520 0.00000 0.00000 0.26762
26 6D-1 0.00000 0.00000 -0.15606 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 -0.10134 0.00000
28 6D-2 0.42085 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 -0.00293 0.01839 0.00000
30 2S 0.00000 0.00000 0.19861 0.78800 0.00000
31 3S 0.00000 0.00000 -0.44530 -3.20748 0.00000
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33 4PY 0.00000 0.00000 -0.24604 -0.12883 0.00000
34 4PZ 0.00000 0.00000 -0.03995 0.07289 0.00000
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39 6D+1 0.31213 0.05981 0.00000 0.00000 0.05223
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42 6D-2 -0.27320 0.01765 0.00000 0.00000 0.06427
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45 3S 0.00000 0.00000 0.44530 -3.20748 0.00000
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50 5PY 0.00000 0.00000 1.84155 -0.48337 0.00000
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53 6D+1 -0.31213 0.05981 0.00000 0.00000 0.05223
54 6D-1 0.00000 0.00000 -0.10043 -0.15829 0.00000
55 6D+2 0.00000 0.00000 -0.02319 0.02536 0.00000
56 6D-2 -0.27320 -0.01765 0.00000 0.00000 -0.06427
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59 3S 0.00000 0.00000 0.58522 -0.06034 0.00000
60 4PX -0.03772 -0.71390 0.00000 0.00000 0.02062
61 4PY 0.00000 0.00000 -0.21566 0.10579 0.00000
62 4PZ 0.00000 0.00000 -0.26232 -0.20405 0.00000
63 5PX 0.08893 1.19537 0.00000 0.00000 -0.32776
64 5PY 0.00000 0.00000 0.18850 0.04792 0.00000
65 5PZ 0.00000 0.00000 1.42977 0.59960 0.00000
66 6D 0 0.00000 0.00000 0.05064 0.04542 0.00000
67 6D+1 -0.09428 -0.00937 0.00000 0.00000 0.03930
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69 6D+2 0.00000 0.00000 0.00040 -0.01480 0.00000
70 6D-2 -0.05932 0.03591 0.00000 0.00000 -0.10140
71 6 N 1S 0.00000 0.00000 0.02382 0.00146 0.00000
72 2S 0.00000 0.00000 -0.13405 0.04422 0.00000
73 3S 0.00000 0.00000 -0.58522 -0.06034 0.00000
74 4PX 0.03772 -0.71390 0.00000 0.00000 0.02062
75 4PY 0.00000 0.00000 -0.21566 -0.10579 0.00000
76 4PZ 0.00000 0.00000 0.26232 -0.20405 0.00000
77 5PX -0.08893 1.19537 0.00000 0.00000 -0.32776
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80 6D 0 0.00000 0.00000 -0.05064 0.04542 0.00000
81 6D+1 0.09428 -0.00937 0.00000 0.00000 0.03930
82 6D-1 0.00000 0.00000 -0.02087 0.02832 0.00000
83 6D+2 0.00000 0.00000 -0.00040 -0.01480 0.00000
84 6D-2 -0.05932 -0.03591 0.00000 0.00000 0.10140
85 7 H 1S 0.00000 0.00000 0.00000 -0.06485 0.00000
86 2S 0.00000 0.00000 0.00000 0.00790 0.00000
87 3PX 0.00000 -0.11458 0.00000 0.00000 -0.36509
88 3PY 0.00000 0.00000 -0.04961 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 -0.00645 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 -0.71267 0.00000
91 2S 0.00000 0.00000 0.00000 -0.74653 0.00000
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93 3PY 0.00000 0.00000 -0.07733 0.00000 0.00000
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61 62 63 64 65
(A2)--V (A1)--V (B2)--V (B1)--V (A2)--V
Eigenvalues -- 1.30073 1.30440 1.36956 1.41331 1.51473
1 1 C 1S 0.00000 0.00967 0.00000 0.00000 0.00000
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14 6D-2 0.30941 0.00000 0.00000 0.00000 0.73936
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75 4PY 0.00000 -0.32576 -0.05380 0.00000 0.00000
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80 6D 0 0.00000 -0.03117 0.05090 0.00000 0.00000
81 6D+1 0.11358 0.00000 0.00000 -0.16062 0.01383
82 6D-1 0.00000 -0.03091 0.03254 0.00000 0.00000
83 6D+2 0.00000 0.02360 0.00044 0.00000 0.00000
84 6D-2 0.01309 0.00000 0.00000 -0.01724 -0.22285
85 7 H 1S 0.00000 0.42058 0.00000 0.00000 0.00000
86 2S 0.00000 0.35885 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 -0.16548 0.00000
88 3PY 0.00000 0.00000 -0.10590 0.00000 0.00000
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90 8 H 1S 0.00000 -0.85490 0.00000 0.00000 0.00000
91 2S 0.00000 -1.26553 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 -0.35310 0.00000
93 3PY 0.00000 0.00000 -0.00159 0.00000 0.00000
94 3PZ 0.00000 -0.13476 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.07814 0.33545 0.00000 0.00000
96 2S 0.00000 0.33558 0.41306 0.00000 0.00000
97 3PX 0.31019 0.00000 0.00000 0.15829 -0.02182
98 3PY 0.00000 0.08109 0.04416 0.00000 0.00000
99 3PZ 0.00000 0.01450 0.00602 0.00000 0.00000
100 10 H 1S 0.00000 0.07814 -0.33545 0.00000 0.00000
101 2S 0.00000 0.33558 -0.41306 0.00000 0.00000
102 3PX -0.31019 0.00000 0.00000 0.15829 0.02182
103 3PY 0.00000 -0.08109 0.04416 0.00000 0.00000
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66 67 68 69 70
(A1)--V (A1)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 1.52254 1.56029 1.68204 1.72268 1.76127
1 1 C 1S -0.03333 -0.03395 0.02211 0.00000 0.00000
2 2S -0.52033 -0.63249 -0.01974 0.00000 0.00000
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6 4PZ -0.21238 -0.23281 -0.22150 0.00000 0.00000
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9 5PZ -0.74225 2.89166 -0.87757 0.00000 0.00000
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13 6D+2 0.02305 0.25635 0.63475 0.00000 0.00000
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16 2S -0.54459 -0.48758 0.05707 0.00000 0.00000
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23 5PZ -2.12751 -4.19298 -1.45931 0.00000 0.00000
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28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 2S -0.15968 0.63894 0.31555 0.18507 0.00000
31 3S -1.58927 -3.40595 -2.76452 -1.51031 0.00000
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33 4PY 0.15904 0.03568 -0.03879 -0.02205 0.00000
34 4PZ 0.05346 -0.35017 0.19033 -0.02286 0.00000
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36 5PY 2.01024 3.33489 1.14848 1.17293 0.00000
37 5PZ 0.31509 0.64878 0.85278 0.51612 0.00000
38 6D 0 0.07027 0.21401 -0.40533 -0.02363 0.00000
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40 6D-1 0.26518 -0.05730 0.17796 -0.03389 0.00000
41 6D+2 -0.27441 0.19211 0.16880 0.03845 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.38010
43 4 C 1S -0.00758 0.05240 0.02543 -0.02075 0.00000
44 2S -0.15968 0.63894 0.31555 -0.18507 0.00000
45 3S -1.58927 -3.40595 -2.76452 1.51031 0.00000
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47 4PY -0.15904 -0.03568 0.03879 -0.02205 0.00000
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50 5PY -2.01024 -3.33489 -1.14848 1.17293 0.00000
51 5PZ 0.31509 0.64878 0.85278 -0.51612 0.00000
52 6D 0 0.07027 0.21401 -0.40533 0.02363 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.40771
54 6D-1 -0.26518 0.05730 -0.17796 -0.03389 0.00000
55 6D+2 -0.27441 0.19211 0.16880 -0.03845 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.38010
57 5 N 1S -0.02561 0.00406 -0.05644 -0.01987 0.00000
58 2S -0.16531 0.18090 -0.72957 -1.07256 0.00000
59 3S 1.07585 -0.20095 3.65163 2.67019 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.13451
61 4PY 0.14755 0.10448 -0.16791 -0.05314 0.00000
62 4PZ -0.04527 0.12154 0.04851 0.00142 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.12985
64 5PY -0.83694 -0.47148 -0.85172 -0.68049 0.00000
65 5PZ 0.14892 -0.89168 0.58016 0.22405 0.00000
66 6D 0 0.03413 0.06775 -0.08367 -0.02501 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.10816
68 6D-1 -0.06510 -0.04619 -0.04991 0.06109 0.00000
69 6D+2 -0.09656 0.02514 0.08805 0.18491 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.04470
71 6 N 1S -0.02561 0.00406 -0.05644 0.01987 0.00000
72 2S -0.16531 0.18090 -0.72957 1.07256 0.00000
73 3S 1.07585 -0.20095 3.65163 -2.67019 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 -0.13451
75 4PY -0.14755 -0.10448 0.16791 -0.05314 0.00000
76 4PZ -0.04527 0.12154 0.04851 -0.00142 0.00000
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78 5PY 0.83694 0.47148 0.85172 -0.68049 0.00000
79 5PZ 0.14892 -0.89168 0.58016 -0.22405 0.00000
80 6D 0 0.03413 0.06775 -0.08367 0.02501 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.10816
82 6D-1 0.06510 0.04619 0.04991 0.06109 0.00000
83 6D+2 -0.09656 0.02514 0.08805 -0.18491 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.04470
85 7 H 1S -0.61813 0.82846 0.04131 0.00000 0.00000
86 2S -0.17544 1.05303 0.01529 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 -0.04641
88 3PY 0.00000 0.00000 0.00000 -0.37803 0.00000
89 3PZ 0.04646 -0.12050 0.03532 0.00000 0.00000
90 8 H 1S -0.27655 0.51574 -0.04072 0.00000 0.00000
91 2S 0.51290 1.03909 0.34639 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.39889
93 3PY 0.00000 0.00000 0.00000 -0.08894 0.00000
94 3PZ -0.00690 0.22887 -0.03787 0.00000 0.00000
95 9 H 1S -0.74919 -0.34914 -0.13568 -0.08691 0.00000
96 2S -0.48413 -0.91363 -0.16831 -0.37599 0.00000
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98 3PY -0.08213 -0.05514 -0.07820 -0.20243 0.00000
99 3PZ -0.11387 -0.09594 -0.00070 0.28656 0.00000
100 10 H 1S -0.74919 -0.34914 -0.13568 0.08691 0.00000
101 2S -0.48413 -0.91363 -0.16831 0.37599 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.38544
103 3PY 0.08213 0.05514 0.07820 -0.20243 0.00000
104 3PZ -0.11387 -0.09594 -0.00070 -0.28656 0.00000
71 72 73 74 75
(B2)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 1.76428 1.81504 1.81623 1.90165 1.90472
1 1 C 1S 0.00000 0.00000 -0.00266 0.00000 0.00000
2 2S 0.00000 0.00000 0.20159 0.00000 0.00000
3 3S 0.00000 0.00000 -0.68626 0.00000 0.00000
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5 4PY 0.00803 -0.35624 0.00000 0.00000 0.04627
6 4PZ 0.00000 0.00000 0.09470 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.31196 0.00000
8 5PY -0.06019 -1.88326 0.00000 0.00000 0.11233
9 5PZ 0.00000 0.00000 -0.13865 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.22053 0.00000 0.00000
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12 6D-1 0.14279 -0.50757 0.00000 0.00000 0.07657
13 6D+2 0.00000 0.00000 -0.04293 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 2S 0.00000 0.00000 0.26216 0.00000 0.00000
17 3S 0.00000 0.00000 2.59416 0.00000 0.00000
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20 4PZ 0.00000 0.00000 -0.17996 0.00000 0.00000
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22 5PY 0.88303 0.20449 0.00000 0.00000 2.92636
23 5PZ 0.00000 0.00000 0.07044 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.16032 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.36132 0.00000
26 6D-1 -0.32285 -0.26909 0.00000 0.00000 -0.25031
27 6D+2 0.00000 0.00000 0.08380 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.01326 0.01757 0.00623 0.00000 -0.01474
30 2S -0.08006 -0.23726 0.10471 0.00000 -0.42166
31 3S -0.37156 -0.74500 -0.21736 0.00000 -0.63610
32 4PX 0.00000 0.00000 0.00000 -0.11266 0.00000
33 4PY 0.07201 0.16919 0.03177 0.00000 0.24008
34 4PZ 0.00526 0.06569 -0.10040 0.00000 -0.28081
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36 5PY 0.02934 -0.08497 0.91718 0.00000 0.10933
37 5PZ 0.13292 0.72558 -1.45940 0.00000 -2.06368
38 6D 0 -0.15641 -0.29477 0.26232 0.00000 0.29433
39 6D+1 0.00000 0.00000 0.00000 -0.03153 0.00000
40 6D-1 -0.24547 -0.02034 0.24923 0.00000 0.13808
41 6D+2 -0.03642 -0.01642 0.03968 0.00000 -0.26697
42 6D-2 0.00000 0.00000 0.00000 -0.33887 0.00000
43 4 C 1S -0.01326 -0.01757 0.00623 0.00000 0.01474
44 2S 0.08006 0.23726 0.10471 0.00000 0.42166
45 3S 0.37156 0.74500 -0.21736 0.00000 0.63610
46 4PX 0.00000 0.00000 0.00000 -0.11266 0.00000
47 4PY 0.07201 0.16919 -0.03177 0.00000 0.24008
48 4PZ -0.00526 -0.06569 -0.10040 0.00000 0.28081
49 5PX 0.00000 0.00000 0.00000 -0.15647 0.00000
50 5PY 0.02934 -0.08497 -0.91718 0.00000 0.10933
51 5PZ -0.13292 -0.72558 -1.45940 0.00000 2.06368
52 6D 0 0.15641 0.29477 0.26232 0.00000 -0.29433
53 6D+1 0.00000 0.00000 0.00000 -0.03153 0.00000
54 6D-1 -0.24547 -0.02034 -0.24923 0.00000 0.13808
55 6D+2 0.03642 0.01642 0.03968 0.00000 0.26697
56 6D-2 0.00000 0.00000 0.00000 0.33887 0.00000
57 5 N 1S -0.00522 -0.05102 0.02171 0.00000 0.02655
58 2S -0.09314 -0.39565 -0.01281 0.00000 0.26902
59 3S 0.34920 2.75807 -0.92550 0.00000 -1.88495
60 4PX 0.00000 0.00000 0.00000 -0.07959 0.00000
61 4PY 0.11865 -0.32979 0.14242 0.00000 0.15557
62 4PZ 0.40309 0.15348 -0.12021 0.00000 -0.21209
63 5PX 0.00000 0.00000 0.00000 0.26433 0.00000
64 5PY -0.27308 -0.24927 -0.38826 0.00000 -0.15797
65 5PZ -0.47106 -0.04563 -0.39187 0.00000 -0.44509
66 6D 0 0.00589 -0.02397 0.01690 0.00000 0.01497
67 6D+1 0.00000 0.00000 0.00000 -0.02101 0.00000
68 6D-1 0.05926 -0.04720 0.05863 0.00000 -0.00469
69 6D+2 0.04765 0.03015 0.05305 0.00000 -0.06730
70 6D-2 0.00000 0.00000 0.00000 -0.11098 0.00000
71 6 N 1S 0.00522 0.05102 0.02171 0.00000 -0.02655
72 2S 0.09314 0.39565 -0.01281 0.00000 -0.26902
73 3S -0.34920 -2.75807 -0.92550 0.00000 1.88495
74 4PX 0.00000 0.00000 0.00000 -0.07959 0.00000
75 4PY 0.11865 -0.32979 -0.14242 0.00000 0.15557
76 4PZ -0.40309 -0.15348 -0.12021 0.00000 0.21209
77 5PX 0.00000 0.00000 0.00000 0.26433 0.00000
78 5PY -0.27308 -0.24927 0.38826 0.00000 -0.15797
79 5PZ 0.47106 0.04563 -0.39187 0.00000 0.44509
80 6D 0 -0.00589 0.02397 0.01690 0.00000 -0.01497
81 6D+1 0.00000 0.00000 0.00000 -0.02101 0.00000
82 6D-1 0.05926 -0.04720 -0.05863 0.00000 -0.00469
83 6D+2 -0.04765 -0.03015 0.05305 0.00000 0.06730
84 6D-2 0.00000 0.00000 0.00000 0.11098 0.00000
85 7 H 1S 0.00000 0.00000 0.21134 0.00000 0.00000
86 2S 0.00000 0.00000 -0.07635 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.42315 0.00000
88 3PY -0.51566 0.64560 0.00000 0.00000 -0.00115
89 3PZ 0.00000 0.00000 -0.11351 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 -0.40678 0.00000 0.00000
91 2S 0.00000 0.00000 0.04150 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.66971 0.00000
93 3PY -0.25422 -0.25239 0.00000 0.00000 -0.79746
94 3PZ 0.00000 0.00000 -0.00785 0.00000 0.00000
95 9 H 1S 0.10481 -0.00940 -0.08244 0.00000 0.09182
96 2S -0.10473 -0.01385 -0.02152 0.00000 0.24381
97 3PX 0.00000 0.00000 0.00000 0.54799 0.00000
98 3PY 0.16938 0.02304 -0.35065 0.00000 -0.20778
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100 10 H 1S -0.10481 0.00940 -0.08244 0.00000 -0.09182
101 2S 0.10473 0.01385 -0.02152 0.00000 -0.24381
102 3PX 0.00000 0.00000 0.00000 0.54799 0.00000
103 3PY 0.16938 0.02304 0.35065 0.00000 -0.20778
104 3PZ 0.29345 0.18693 0.51483 0.00000 -0.12275
76 77 78 79 80
(A1)--V (B2)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.93010 1.93550 1.98890 1.98964 2.04510
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2 2S -0.49026 0.00000 0.00000 0.00000 -0.08811
3 3S 1.53204 0.00000 0.00000 0.00000 -2.05704
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5 4PY 0.00000 -0.09807 0.00000 0.00000 0.00000
6 4PZ 0.01107 0.00000 0.00000 0.00000 -0.14825
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8 5PY 0.00000 0.11681 0.00000 0.00000 0.00000
9 5PZ 0.03760 0.00000 0.00000 0.00000 -1.39785
10 6D 0 0.58960 0.00000 0.00000 0.00000 0.02540
11 6D+1 0.00000 0.00000 0.58528 0.00000 0.00000
12 6D-1 0.00000 -0.12554 0.00000 0.00000 0.00000
13 6D+2 -0.15520 0.00000 0.00000 0.00000 0.11499
14 6D-2 0.00000 0.00000 0.00000 -0.18009 0.00000
15 2 C 1S 0.01379 0.00000 0.00000 0.00000 -0.08712
16 2S 0.70716 0.00000 0.00000 0.00000 -0.91383
17 3S 0.16901 0.00000 0.00000 0.00000 4.46660
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22 5PY 0.00000 2.28961 0.00000 0.00000 0.00000
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28 6D-2 0.00000 0.00000 0.00000 0.26945 0.00000
29 3 C 1S 0.01288 0.02292 0.00000 0.00000 -0.01375
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34 4PZ -0.13192 -0.01408 0.00000 0.00000 -0.07422
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56 6D-2 0.00000 0.00000 -0.04004 -0.36510 0.00000
57 5 N 1S 0.00451 0.00844 0.00000 0.00000 -0.04054
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59 3S -0.19149 -1.16190 0.00000 0.00000 3.41992
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61 4PY 0.04246 -0.32024 0.00000 0.00000 -0.05638
62 4PZ -0.28861 -0.13384 0.00000 0.00000 -0.21854
63 5PX 0.00000 0.00000 0.33715 0.22787 0.00000
64 5PY 0.10169 0.39565 0.00000 0.00000 -0.88587
65 5PZ 0.52545 -0.06762 0.00000 0.00000 0.66988
66 6D 0 0.02298 0.09709 0.00000 0.00000 -0.05350
67 6D+1 0.00000 0.00000 0.11877 0.17165 0.00000
68 6D-1 -0.16571 0.21671 0.00000 0.00000 0.12776
69 6D+2 -0.07398 0.11776 0.00000 0.00000 0.14850
70 6D-2 0.00000 0.00000 -0.15717 -0.17630 0.00000
71 6 N 1S 0.00451 -0.00844 0.00000 0.00000 -0.04054
72 2S -0.01112 -0.43028 0.00000 0.00000 -1.16519
73 3S -0.19149 1.16190 0.00000 0.00000 3.41992
74 4PX 0.00000 0.00000 -0.12510 0.09086 0.00000
75 4PY -0.04246 -0.32024 0.00000 0.00000 0.05638
76 4PZ -0.28861 0.13384 0.00000 0.00000 -0.21854
77 5PX 0.00000 0.00000 0.33715 -0.22787 0.00000
78 5PY -0.10169 0.39565 0.00000 0.00000 0.88587
79 5PZ 0.52545 0.06762 0.00000 0.00000 0.66988
80 6D 0 0.02298 -0.09709 0.00000 0.00000 -0.05350
81 6D+1 0.00000 0.00000 0.11877 -0.17165 0.00000
82 6D-1 0.16571 0.21671 0.00000 0.00000 -0.12776
83 6D+2 -0.07398 -0.11776 0.00000 0.00000 0.14850
84 6D-2 0.00000 0.00000 0.15717 -0.17630 0.00000
85 7 H 1S -0.59475 0.00000 0.00000 0.00000 -0.11168
86 2S 0.09617 0.00000 0.00000 0.00000 -0.31802
87 3PX 0.00000 0.00000 0.95385 0.00000 0.00000
88 3PY 0.00000 0.06841 0.00000 0.00000 0.00000
89 3PZ 0.30846 0.00000 0.00000 0.00000 -0.03142
90 8 H 1S 0.27170 0.00000 0.00000 0.00000 0.32159
91 2S -0.12744 0.00000 0.00000 0.00000 0.77969
92 3PX 0.00000 0.00000 -0.48694 0.00000 0.00000
93 3PY 0.00000 -0.23515 0.00000 0.00000 0.00000
94 3PZ 0.24752 0.00000 0.00000 0.00000 0.25920
95 9 H 1S 0.01982 0.66164 0.00000 0.00000 0.00464
96 2S -0.12359 0.12472 0.00000 0.00000 -0.34002
97 3PX 0.00000 0.00000 -0.08502 0.72840 0.00000
98 3PY 0.00276 0.14023 0.00000 0.00000 0.07416
99 3PZ 0.19913 0.26093 0.00000 0.00000 0.14382
100 10 H 1S 0.01982 -0.66164 0.00000 0.00000 0.00464
101 2S -0.12359 -0.12472 0.00000 0.00000 -0.34002
102 3PX 0.00000 0.00000 -0.08502 -0.72840 0.00000
103 3PY -0.00276 0.14023 0.00000 0.00000 -0.07416
104 3PZ 0.19913 -0.26093 0.00000 0.00000 0.14382
81 82 83 84 85
(A2)--V (A1)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 2.10375 2.14145 2.14887 2.25120 2.26534
1 1 C 1S 0.00000 -0.07663 0.00000 0.00000 -0.05084
2 2S 0.00000 -0.76077 0.00000 0.00000 -0.48916
3 3S 0.00000 1.32879 0.00000 0.00000 1.41194
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.01578 -0.31168 0.00000
6 4PZ 0.00000 -0.05614 0.00000 0.00000 0.11201
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.02502 -0.54249 0.00000
9 5PZ 0.00000 1.43931 0.00000 0.00000 1.15859
10 6D 0 0.00000 0.18437 0.00000 0.00000 0.17528
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.12691 -0.30164 0.00000
13 6D+2 0.00000 -0.72222 0.00000 0.00000 -0.31383
14 6D-2 0.36964 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.04348 0.00000 0.00000 -0.08796
16 2S 0.00000 -0.27432 0.00000 0.00000 -0.62464
17 3S 0.00000 -0.15537 0.00000 0.00000 5.92720
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.71725 -0.73256 0.00000
20 4PZ 0.00000 0.29708 0.00000 0.00000 -0.64627
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 2.10397 -2.03499 0.00000
23 5PZ 0.00000 -0.26107 0.00000 0.00000 -2.64481
24 6D 0 0.00000 0.02458 0.00000 0.00000 0.47198
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.86178 0.08975 0.00000
27 6D+2 0.00000 0.77025 0.00000 0.00000 -0.54134
28 6D-2 1.05647 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.01786 0.05590 -0.06976 0.06358
30 2S 0.00000 0.48906 -0.05807 -0.70556 0.51212
31 3S 0.00000 -0.68682 -1.79671 3.30204 -3.76110
32 4PX -0.17844 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.40428 0.29741 -0.12127 0.45929
34 4PZ 0.00000 0.31330 -0.18621 0.10190 -0.01029
35 5PX -0.13387 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.70638 1.32989 -1.62143 2.07154
37 5PZ 0.00000 0.81142 -1.06266 0.10539 0.20205
38 6D 0 0.00000 -0.22056 -0.42104 -0.05387 -0.08980
39 6D+1 -0.36262 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.34707 0.23476 -0.37310 0.11494
41 6D+2 0.00000 -0.21082 0.34745 -0.65420 0.51935
42 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.01786 -0.05590 0.06976 0.06358
44 2S 0.00000 0.48906 0.05807 0.70556 0.51212
45 3S 0.00000 -0.68682 1.79671 -3.30204 -3.76110
46 4PX 0.17844 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.40428 0.29741 -0.12127 -0.45929
48 4PZ 0.00000 0.31330 0.18621 -0.10190 -0.01029
49 5PX 0.13387 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.70638 1.32989 -1.62143 -2.07154
51 5PZ 0.00000 0.81142 1.06266 -0.10539 0.20205
52 6D 0 0.00000 -0.22056 0.42104 0.05387 -0.08980
53 6D+1 0.36262 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.34707 0.23476 -0.37310 -0.11494
55 6D+2 0.00000 -0.21082 -0.34745 0.65420 0.51935
56 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.00795 0.00422 -0.00417 -0.00056
58 2S 0.00000 -0.39839 0.55776 0.21903 0.00163
59 3S 0.00000 0.41282 -0.83123 -0.39796 0.12073
60 4PX -0.12623 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.21235 0.09015 -0.23538 0.08995
62 4PZ 0.00000 0.29196 0.34388 0.03382 0.14252
63 5PX -0.07349 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.08489 -0.24713 0.10206 0.07962
65 5PZ 0.00000 0.15000 -0.40497 -0.56048 0.26848
66 6D 0 0.00000 0.08893 0.06756 0.07945 0.04859
67 6D+1 0.18796 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.13474 -0.00920 0.24367 0.03651
69 6D+2 0.00000 0.08469 -0.02657 -0.06715 0.08842
70 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.00795 -0.00422 0.00417 -0.00056
72 2S 0.00000 -0.39839 -0.55776 -0.21903 0.00163
73 3S 0.00000 0.41282 0.83123 0.39796 0.12073
74 4PX 0.12623 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.21235 0.09015 -0.23538 -0.08995
76 4PZ 0.00000 0.29196 -0.34388 -0.03382 0.14252
77 5PX 0.07349 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.08489 -0.24713 0.10206 -0.07962
79 5PZ 0.00000 0.15000 0.40497 0.56048 0.26848
80 6D 0 0.00000 0.08893 -0.06756 -0.07945 0.04859
81 6D+1 -0.18796 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.13474 -0.00920 0.24367 -0.03651
83 6D+2 0.00000 0.08469 0.02657 0.06715 0.08842
84 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.11432 0.00000 0.00000 0.07036
86 2S 0.00000 0.47586 0.00000 0.00000 0.40916
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.04089 -0.04411 0.00000
89 3PZ 0.00000 0.07264 0.00000 0.00000 0.18053
90 8 H 1S 0.00000 0.08510 0.00000 0.00000 -0.15435
91 2S 0.00000 0.06534 0.00000 0.00000 0.84586
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.28435 0.52359 0.00000
94 3PZ 0.00000 -0.03419 0.00000 0.00000 -0.48413
95 9 H 1S 0.00000 -0.13788 0.03926 -0.09132 0.00781
96 2S 0.00000 -0.32225 -0.20950 0.43304 -0.59075
97 3PX -0.16589 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 -0.08138 -0.30414 -0.24675 0.29750
99 3PZ 0.00000 0.09652 0.28228 0.17728 0.18618
100 10 H 1S 0.00000 -0.13788 -0.03926 0.09132 0.00781
101 2S 0.00000 -0.32225 0.20950 -0.43304 -0.59075
102 3PX 0.16589 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.08138 -0.30414 -0.24675 -0.29750
104 3PZ 0.00000 0.09652 -0.28228 -0.17728 0.18618
86 87 88 89 90
(B1)--V (A1)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 2.30938 2.40506 2.45804 2.47155 2.49624
1 1 C 1S 0.00000 0.07277 0.00000 0.00000 0.00000
2 2S 0.00000 -0.23641 0.00000 0.00000 0.00000
3 3S 0.00000 -2.39354 0.00000 0.00000 0.00000
4 4PX 0.00242 0.00000 0.00000 0.00000 0.23392
5 4PY 0.00000 0.00000 0.32364 0.00000 0.00000
6 4PZ 0.00000 0.16513 0.00000 0.00000 0.00000
7 5PX -0.13412 0.00000 0.00000 0.00000 0.17103
8 5PY 0.00000 0.00000 1.92393 0.00000 0.00000
9 5PZ 0.00000 -0.45830 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.12234 0.00000 0.00000 0.00000
11 6D+1 -0.50050 0.00000 0.00000 0.00000 0.28114
12 6D-1 0.00000 0.00000 -0.61040 0.00000 0.00000
13 6D+2 0.00000 0.86108 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.47851 0.00000
15 2 C 1S 0.00000 0.00646 0.00000 0.00000 0.00000
16 2S 0.00000 -0.77305 0.00000 0.00000 0.00000
17 3S 0.00000 -1.27430 0.00000 0.00000 0.00000
18 4PX -0.10138 0.00000 0.00000 0.00000 -0.14860
19 4PY 0.00000 0.00000 0.30734 0.00000 0.00000
20 4PZ 0.00000 0.24957 0.00000 0.00000 0.00000
21 5PX 0.03730 0.00000 0.00000 0.00000 -0.05671
22 5PY 0.00000 0.00000 -1.29389 0.00000 0.00000
23 5PZ 0.00000 1.17715 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.17135 0.00000 0.00000 0.00000
25 6D+1 0.87282 0.00000 0.00000 0.00000 0.09084
26 6D-1 0.00000 0.00000 0.22040 0.00000 0.00000
27 6D+2 0.00000 0.34901 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.16029 0.00000
29 3 C 1S 0.00000 -0.03818 0.01095 0.00000 0.00000
30 2S 0.00000 0.14977 -0.39294 0.00000 0.00000
31 3S 0.00000 2.39717 -0.43699 0.00000 0.00000
32 4PX 0.01378 0.00000 0.00000 0.01182 -0.08441
33 4PY 0.00000 -0.11531 -0.34761 0.00000 0.00000
34 4PZ 0.00000 0.03118 0.09121 0.00000 0.00000
35 5PX -0.08190 0.00000 0.00000 0.14570 -0.05603
36 5PY 0.00000 -0.55245 -0.96786 0.00000 0.00000
37 5PZ 0.00000 -1.06519 1.17074 0.00000 0.00000
38 6D 0 0.00000 0.09840 -0.12003 0.00000 0.00000
39 6D+1 -0.04328 0.00000 0.00000 -0.50707 0.35281
40 6D-1 0.00000 -0.54168 0.31882 0.00000 0.00000
41 6D+2 0.00000 -0.38194 0.20669 0.00000 0.00000
42 6D-2 -0.57482 0.00000 0.00000 -0.21905 -0.22318
43 4 C 1S 0.00000 -0.03818 -0.01095 0.00000 0.00000
44 2S 0.00000 0.14977 0.39294 0.00000 0.00000
45 3S 0.00000 2.39717 0.43699 0.00000 0.00000
46 4PX 0.01378 0.00000 0.00000 -0.01182 -0.08441
47 4PY 0.00000 0.11531 -0.34761 0.00000 0.00000
48 4PZ 0.00000 0.03118 -0.09121 0.00000 0.00000
49 5PX -0.08190 0.00000 0.00000 -0.14570 -0.05603
50 5PY 0.00000 0.55245 -0.96786 0.00000 0.00000
51 5PZ 0.00000 -1.06519 -1.17074 0.00000 0.00000
52 6D 0 0.00000 0.09840 0.12003 0.00000 0.00000
53 6D+1 -0.04328 0.00000 0.00000 0.50707 0.35281
54 6D-1 0.00000 0.54168 0.31882 0.00000 0.00000
55 6D+2 0.00000 -0.38194 -0.20669 0.00000 0.00000
56 6D-2 0.57482 0.00000 0.00000 -0.21905 0.22318
57 5 N 1S 0.00000 0.00712 0.00288 0.00000 0.00000
58 2S 0.00000 0.55848 0.51350 0.00000 0.00000
59 3S 0.00000 -0.90023 -0.56408 0.00000 0.00000
60 4PX -0.03971 0.00000 0.00000 -0.03958 0.05012
61 4PY 0.00000 -0.31155 -0.29302 0.00000 0.00000
62 4PZ 0.00000 -0.19248 -0.10223 0.00000 0.00000
63 5PX 0.20238 0.00000 0.00000 -0.39320 -0.02583
64 5PY 0.00000 -0.50832 1.17953 0.00000 0.00000
65 5PZ 0.00000 -1.16980 1.54850 0.00000 0.00000
66 6D 0 0.00000 -0.12090 0.18168 0.00000 0.00000
67 6D+1 0.10689 0.00000 0.00000 -0.38919 0.57292
68 6D-1 0.00000 0.14826 0.11016 0.00000 0.00000
69 6D+2 0.00000 -0.12885 0.18820 0.00000 0.00000
70 6D-2 -0.20837 0.00000 0.00000 0.58057 0.51653
71 6 N 1S 0.00000 0.00712 -0.00288 0.00000 0.00000
72 2S 0.00000 0.55848 -0.51350 0.00000 0.00000
73 3S 0.00000 -0.90023 0.56408 0.00000 0.00000
74 4PX -0.03971 0.00000 0.00000 0.03958 0.05012
75 4PY 0.00000 0.31155 -0.29302 0.00000 0.00000
76 4PZ 0.00000 -0.19248 0.10223 0.00000 0.00000
77 5PX 0.20238 0.00000 0.00000 0.39320 -0.02583
78 5PY 0.00000 0.50832 1.17953 0.00000 0.00000
79 5PZ 0.00000 -1.16980 -1.54850 0.00000 0.00000
80 6D 0 0.00000 -0.12090 -0.18168 0.00000 0.00000
81 6D+1 0.10689 0.00000 0.00000 0.38919 0.57292
82 6D-1 0.00000 -0.14826 0.11016 0.00000 0.00000
83 6D+2 0.00000 -0.12885 -0.18820 0.00000 0.00000
84 6D-2 0.20837 0.00000 0.00000 0.58057 -0.51653
85 7 H 1S 0.00000 0.28648 0.00000 0.00000 0.00000
86 2S 0.00000 0.19093 0.00000 0.00000 0.00000
87 3PX -0.34113 0.00000 0.00000 0.00000 0.03310
88 3PY 0.00000 0.00000 -0.59594 0.00000 0.00000
89 3PZ 0.00000 0.51709 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.11797 0.00000 0.00000 0.00000
91 2S 0.00000 -0.16371 0.00000 0.00000 0.00000
92 3PX -0.62694 0.00000 0.00000 0.00000 0.01644
93 3PY 0.00000 0.00000 -0.11189 0.00000 0.00000
94 3PZ 0.00000 -0.26539 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00257 0.26447 0.00000 0.00000
96 2S 0.00000 0.07743 0.40524 0.00000 0.00000
97 3PX 0.41818 0.00000 0.00000 0.24445 0.08765
98 3PY 0.00000 -0.03625 -0.27067 0.00000 0.00000
99 3PZ 0.00000 0.36875 -0.46548 0.00000 0.00000
100 10 H 1S 0.00000 0.00257 -0.26447 0.00000 0.00000
101 2S 0.00000 0.07743 -0.40524 0.00000 0.00000
102 3PX 0.41818 0.00000 0.00000 -0.24445 0.08765
103 3PY 0.00000 0.03625 -0.27067 0.00000 0.00000
104 3PZ 0.00000 0.36875 0.46548 0.00000 0.00000
91 92 93 94 95
(A1)--V (B2)--V (B1)--V (A1)--V (A1)--V
Eigenvalues -- 2.51158 2.57249 2.67824 2.74661 2.80796
1 1 C 1S 0.00463 0.00000 0.00000 -0.01217 -0.02684
2 2S 0.05710 0.00000 0.00000 -0.39301 -0.29503
3 3S -0.79234 0.00000 0.00000 0.13377 -0.21524
4 4PX 0.00000 0.00000 0.08712 0.00000 0.00000
5 4PY 0.00000 -0.36705 0.00000 0.00000 0.00000
6 4PZ -0.89377 0.00000 0.00000 0.05616 -0.55600
7 5PX 0.00000 0.00000 0.22943 0.00000 0.00000
8 5PY 0.00000 0.82088 0.00000 0.00000 0.00000
9 5PZ -0.86075 0.00000 0.00000 0.73096 -0.09532
10 6D 0 0.23980 0.00000 0.00000 -0.07529 0.32240
11 6D+1 0.00000 0.00000 0.52196 0.00000 0.00000
12 6D-1 0.00000 -0.81037 0.00000 0.00000 0.00000
13 6D+2 0.25722 0.00000 0.00000 -0.02076 0.00401
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01293 0.00000 0.00000 -0.06800 -0.09683
16 2S -0.00012 0.00000 0.00000 0.31588 -0.95812
17 3S -0.46707 0.00000 0.00000 3.87673 4.93091
18 4PX 0.00000 0.00000 0.00429 0.00000 0.00000
19 4PY 0.00000 0.14084 0.00000 0.00000 0.00000
20 4PZ 0.07707 0.00000 0.00000 0.94085 -0.22719
21 5PX 0.00000 0.00000 -0.12795 0.00000 0.00000
22 5PY 0.00000 0.12029 0.00000 0.00000 0.00000
23 5PZ 0.66200 0.00000 0.00000 -0.39782 -2.15932
24 6D 0 -0.01815 0.00000 0.00000 0.58358 -0.41007
25 6D+1 0.00000 0.00000 0.44612 0.00000 0.00000
26 6D-1 0.00000 -0.03219 0.00000 0.00000 0.00000
27 6D+2 0.16652 0.00000 0.00000 -0.52078 -0.73894
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01204 0.00752 0.00000 0.03521 0.04378
30 2S 0.09702 -0.07265 0.00000 0.33527 -0.27282
31 3S 0.71652 -1.11119 0.00000 -1.32802 -3.22895
32 4PX 0.00000 0.00000 0.13394 0.00000 0.00000
33 4PY 0.27553 0.36214 0.00000 0.29024 -0.25411
34 4PZ 0.44950 0.54185 0.00000 -0.09861 -0.43113
35 5PX 0.00000 0.00000 0.18193 0.00000 0.00000
36 5PY 0.05678 0.40227 0.00000 1.04191 1.36880
37 5PZ -0.06661 0.65080 0.00000 -0.17513 -0.27266
38 6D 0 -0.22692 -0.26205 0.00000 -0.46686 -0.49970
39 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000
40 6D-1 -0.05147 0.11357 0.00000 0.22585 -0.37808
41 6D+2 -0.21266 -0.04980 0.00000 -0.02190 0.27779
42 6D-2 0.00000 0.00000 -0.30972 0.00000 0.00000
43 4 C 1S -0.01204 -0.00752 0.00000 0.03521 0.04378
44 2S 0.09702 0.07265 0.00000 0.33527 -0.27282
45 3S 0.71652 1.11119 0.00000 -1.32802 -3.22895
46 4PX 0.00000 0.00000 0.13394 0.00000 0.00000
47 4PY -0.27553 0.36214 0.00000 -0.29024 0.25411
48 4PZ 0.44950 -0.54185 0.00000 -0.09861 -0.43113
49 5PX 0.00000 0.00000 0.18193 0.00000 0.00000
50 5PY -0.05678 0.40227 0.00000 -1.04191 -1.36880
51 5PZ -0.06661 -0.65080 0.00000 -0.17513 -0.27266
52 6D 0 -0.22692 0.26205 0.00000 -0.46686 -0.49970
53 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000
54 6D-1 0.05147 0.11357 0.00000 -0.22585 0.37808
55 6D+2 -0.21266 0.04980 0.00000 -0.02190 0.27779
56 6D-2 0.00000 0.00000 0.30972 0.00000 0.00000
57 5 N 1S -0.02783 -0.03559 0.00000 0.00368 -0.01778
58 2S -0.21369 -0.14929 0.00000 0.33881 0.02003
59 3S 1.09679 1.22211 0.00000 -0.28715 0.88787
60 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000
61 4PY -0.07904 -0.19892 0.00000 0.03256 0.01421
62 4PZ 0.03607 -0.05128 0.00000 0.28024 0.21425
63 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000
64 5PY -0.63017 -0.21579 0.00000 -0.11457 -0.60381
65 5PZ 0.05131 1.19507 0.00000 -0.31295 -0.01344
66 6D 0 0.20233 0.29564 0.00000 -0.11583 -0.02554
67 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000
68 6D-1 -0.08107 -0.15899 0.00000 0.15224 -0.01204
69 6D+2 -0.43432 -0.52689 0.00000 -0.03852 -0.17461
70 6D-2 0.00000 0.00000 0.50188 0.00000 0.00000
71 6 N 1S -0.02783 0.03559 0.00000 0.00368 -0.01778
72 2S -0.21369 0.14929 0.00000 0.33881 0.02003
73 3S 1.09679 -1.22211 0.00000 -0.28715 0.88787
74 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000
75 4PY 0.07904 -0.19892 0.00000 -0.03256 -0.01421
76 4PZ 0.03607 0.05128 0.00000 0.28024 0.21425
77 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000
78 5PY 0.63017 -0.21579 0.00000 0.11457 0.60381
79 5PZ 0.05131 -1.19507 0.00000 -0.31295 -0.01344
80 6D 0 0.20233 -0.29564 0.00000 -0.11583 -0.02554
81 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000
82 6D-1 0.08107 -0.15899 0.00000 -0.15224 0.01204
83 6D+2 -0.43432 0.52689 0.00000 -0.03852 -0.17461
84 6D-2 0.00000 0.00000 -0.50188 0.00000 0.00000
85 7 H 1S -0.62945 0.00000 0.00000 0.27580 -0.41159
86 2S -0.49036 0.00000 0.00000 0.30695 -0.09970
87 3PX 0.00000 0.00000 0.25612 0.00000 0.00000
88 3PY 0.00000 -0.52763 0.00000 0.00000 0.00000
89 3PZ -0.87984 0.00000 0.00000 0.18105 -0.44434
90 8 H 1S -0.11373 0.00000 0.00000 -1.28896 0.38563
91 2S -0.21645 0.00000 0.00000 -0.46918 0.50131
92 3PX 0.00000 0.00000 -0.25354 0.00000 0.00000
93 3PY 0.00000 -0.06843 0.00000 0.00000 0.00000
94 3PZ 0.01002 0.00000 0.00000 1.27877 -0.35653
95 9 H 1S -0.40587 -0.33517 0.00000 -0.31173 0.66569
96 2S -0.22289 -0.27407 0.00000 -0.22812 0.06282
97 3PX 0.00000 0.00000 0.20587 0.00000 0.00000
98 3PY 0.42506 0.39730 0.00000 0.12725 -0.84514
99 3PZ 0.38735 0.22573 0.00000 0.28208 0.03490
100 10 H 1S -0.40587 0.33517 0.00000 -0.31173 0.66569
101 2S -0.22289 0.27407 0.00000 -0.22812 0.06282
102 3PX 0.00000 0.00000 0.20587 0.00000 0.00000
103 3PY -0.42506 0.39730 0.00000 -0.12725 0.84514
104 3PZ 0.38735 -0.22573 0.00000 0.28208 0.03490
96 97 98 99 100
(A2)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.88872 2.89724 3.02272 3.06779 3.13412
1 1 C 1S 0.00000 0.00000 0.02419 0.00000 -0.02306
2 2S 0.00000 0.00000 -0.50553 0.00000 1.07873
3 3S 0.00000 0.00000 -1.74410 0.00000 2.74558
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.64952 0.00000 -0.08083 0.00000
6 4PZ 0.00000 0.00000 0.63772 0.00000 0.08404
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.03444 0.00000 0.11283 0.00000
9 5PZ 0.00000 0.00000 -0.14228 0.00000 0.40716
10 6D 0 0.00000 0.00000 -0.81689 0.00000 0.62628
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.07976 0.00000 0.14206 0.00000
13 6D+2 0.00000 0.00000 0.17160 0.00000 -0.21874
14 6D-2 0.74915 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.04348 0.00000 -0.02410
16 2S 0.00000 0.00000 -0.20683 0.00000 -0.31334
17 3S 0.00000 0.00000 2.17162 0.00000 -0.06490
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.22970 0.00000 0.18497 0.00000
20 4PZ 0.00000 0.00000 0.06990 0.00000 0.38539
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.78165 0.00000 -0.80458 0.00000
23 5PZ 0.00000 0.00000 -1.05778 0.00000 0.15724
24 6D 0 0.00000 0.00000 -0.04521 0.00000 0.18924
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.93862 0.00000 -0.99590 0.00000
27 6D+2 0.00000 0.00000 -0.31077 0.00000 -0.03029
28 6D-2 -0.41763 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.06706 0.02010 -0.01160 0.00523
30 2S 0.00000 -0.40091 -0.56692 -0.85068 -0.07821
31 3S 0.00000 2.26768 -2.41016 -0.55142 -0.05110
32 4PX -0.04019 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.72157 0.00580 -0.17900 0.00463
34 4PZ 0.00000 -0.00375 0.43884 -0.20707 0.21641
35 5PX 0.00993 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.72741 0.53307 -0.38814 -0.24235
37 5PZ 0.00000 0.98902 0.59239 0.69604 0.22025
38 6D 0 0.00000 0.43835 -0.44486 0.59027 -0.32383
39 6D+1 0.44316 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.48918 -0.05309 -0.37448 -0.26879
41 6D+2 0.00000 -0.25374 0.11765 0.68947 -0.18261
42 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.06706 0.02010 0.01160 0.00523
44 2S 0.00000 0.40091 -0.56692 0.85068 -0.07821
45 3S 0.00000 -2.26768 -2.41016 0.55142 -0.05110
46 4PX 0.04019 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.72157 -0.00580 -0.17900 -0.00463
48 4PZ 0.00000 0.00375 0.43884 0.20707 0.21641
49 5PX -0.00993 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.72741 -0.53307 -0.38814 0.24235
51 5PZ 0.00000 -0.98902 0.59239 -0.69604 0.22025
52 6D 0 0.00000 -0.43835 -0.44486 -0.59027 -0.32383
53 6D+1 -0.44316 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.48918 0.05309 -0.37448 0.26879
55 6D+2 0.00000 0.25374 0.11765 -0.68947 -0.18261
56 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.03061 -0.06459 -0.03389 0.03946
58 2S 0.00000 0.18591 -0.58926 -0.72395 0.60285
59 3S 0.00000 -1.21773 2.73670 1.29915 -1.49765
60 4PX -0.02410 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.01225 -0.03306 0.02003 -0.05132
62 4PZ 0.00000 -0.23707 0.17673 -0.24863 0.10080
63 5PX -0.05876 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.92943 -0.44425 -0.09187 1.07516
65 5PZ 0.00000 0.52008 1.04954 0.61738 0.52310
66 6D 0 0.00000 -0.01964 0.68883 0.19709 0.45240
67 6D+1 0.68291 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.14088 -0.13528 -0.13006 -0.36476
69 6D+2 0.00000 0.40365 -0.19817 -0.19362 0.61932
70 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.03061 -0.06459 0.03389 0.03946
72 2S 0.00000 -0.18591 -0.58926 0.72395 0.60285
73 3S 0.00000 1.21773 2.73670 -1.29915 -1.49765
74 4PX 0.02410 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.01225 0.03306 0.02003 0.05132
76 4PZ 0.00000 0.23707 0.17673 0.24863 0.10080
77 5PX 0.05876 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.92943 0.44425 -0.09187 -1.07516
79 5PZ 0.00000 -0.52008 1.04954 -0.61738 0.52310
80 6D 0 0.00000 0.01964 0.68883 -0.19709 0.45240
81 6D+1 -0.68291 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.14088 0.13528 -0.13006 0.36476
83 6D+2 0.00000 -0.40365 -0.19817 0.19362 0.61932
84 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 1.10827 0.00000 -0.81130
86 2S 0.00000 0.00000 0.43890 0.00000 -0.18058
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 -0.11084 0.00000 0.10722 0.00000
89 3PZ 0.00000 0.00000 1.00842 0.00000 -0.59162
90 8 H 1S 0.00000 0.00000 -0.03520 0.00000 -0.26189
91 2S 0.00000 0.00000 0.10888 0.00000 -0.15723
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.59505 0.00000 0.56545 0.00000
94 3PZ 0.00000 0.00000 0.11119 0.00000 0.21552
95 9 H 1S 0.00000 -0.73233 0.19321 0.88302 -0.00806
96 2S 0.00000 -0.21562 0.00719 0.21876 -0.01627
97 3PX 0.01252 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.66270 -0.20620 -0.53277 -0.03533
99 3PZ 0.00000 0.02933 -0.00648 -0.58679 0.20277
100 10 H 1S 0.00000 0.73233 0.19321 -0.88302 -0.00806
101 2S 0.00000 0.21562 0.00719 -0.21876 -0.01627
102 3PX -0.01252 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.66270 0.20620 -0.53277 0.03533
104 3PZ 0.00000 -0.02933 -0.00648 0.58679 0.20277
101 102 103 104
(B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 3.21299 3.27569 3.30007 3.77174
1 1 C 1S 0.00000 0.01357 0.00000 -0.03859
2 2S 0.00000 -0.16479 0.00000 -0.07094
3 3S 0.00000 -0.23929 0.00000 0.15259
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.84431 0.00000 0.08733 0.00000
6 4PZ 0.00000 -0.55892 0.00000 0.11413
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.94801 0.00000 -0.01101 0.00000
9 5PZ 0.00000 -0.32418 0.00000 0.21761
10 6D 0 0.00000 0.99874 0.00000 -0.63609
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.34728 0.00000 0.98439 0.00000
13 6D+2 0.00000 0.64328 0.00000 -0.58965
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.01562 0.00000 -0.04774
16 2S 0.00000 0.46265 0.00000 -0.20161
17 3S 0.00000 1.47793 0.00000 1.86478
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY -0.55801 0.00000 0.21272 0.00000
20 4PZ 0.00000 0.19204 0.00000 0.49420
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.21903 0.00000 -0.44309 0.00000
23 5PZ 0.00000 -0.21390 0.00000 -0.18836
24 6D 0 0.00000 0.99718 0.00000 1.57725
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.50124 0.00000 0.21646 0.00000
27 6D+2 0.00000 0.16390 0.00000 0.54044
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00746 0.03681 0.01705 0.00983
30 2S -0.06289 -0.14096 -0.18164 0.06822
31 3S -0.51437 -1.40929 -0.43920 -0.93310
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY -0.26804 -0.33271 0.05396 -0.29763
34 4PZ 0.24279 0.06095 0.56938 -0.08503
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY -0.15551 0.09371 0.04406 0.26703
37 5PZ -0.07329 0.10008 0.83916 -0.23055
38 6D 0 -0.36761 0.35201 -0.43138 0.70559
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.72842 -0.13508 0.41006 -1.07391
41 6D+2 -0.16207 0.64613 -0.13555 0.50753
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00746 0.03681 -0.01705 0.00983
44 2S 0.06289 -0.14096 0.18164 0.06822
45 3S 0.51437 -1.40929 0.43920 -0.93310
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY -0.26804 0.33271 0.05396 0.29763
48 4PZ -0.24279 0.06095 -0.56938 -0.08503
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY -0.15551 -0.09371 0.04406 -0.26703
51 5PZ 0.07329 0.10008 -0.83916 -0.23055
52 6D 0 0.36761 0.35201 0.43138 0.70559
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.72842 0.13508 0.41006 1.07391
55 6D+2 0.16207 0.64613 0.13555 0.50753
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.02049 -0.02872 -0.03444 -0.00012
58 2S 0.25386 -0.12838 -0.48738 -0.41428
59 3S -0.87836 1.09265 1.38934 -0.20812
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.04457 -0.20651 0.26925 0.06273
62 4PZ 0.12051 -0.26667 0.21915 -0.07830
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.39711 -0.14502 0.22090 -0.25765
65 5PZ 0.69499 0.05775 0.63243 0.07657
66 6D 0 0.35466 0.28385 0.82949 -0.35827
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.74845 0.56164 0.28803 -0.73715
69 6D+2 0.33505 -0.09437 0.22500 -0.10884
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.02049 -0.02872 0.03444 -0.00012
72 2S -0.25386 -0.12838 0.48738 -0.41428
73 3S 0.87836 1.09265 -1.38934 -0.20812
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY 0.04457 0.20651 0.26925 -0.06273
76 4PZ -0.12051 -0.26667 -0.21915 -0.07830
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY 0.39711 0.14502 0.22090 0.25765
79 5PZ -0.69499 0.05775 -0.63243 0.07657
80 6D 0 -0.35466 0.28385 -0.82949 -0.35827
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.74845 -0.56164 0.28803 0.73715
83 6D+2 -0.33505 -0.09437 -0.22500 -0.10884
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.79626 0.00000 0.39764
86 2S 0.00000 -0.14176 0.00000 0.07697
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY -0.01006 0.00000 0.55108 0.00000
89 3PZ 0.00000 -0.53262 0.00000 0.20773
90 8 H 1S 0.00000 -0.93456 0.00000 -1.27918
91 2S 0.00000 -0.12230 0.00000 -0.09109
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY -0.17499 0.00000 -0.13900 0.00000
94 3PZ 0.00000 0.64985 0.00000 0.75960
95 9 H 1S 0.33333 0.68170 -0.38036 0.89853
96 2S 0.09982 0.17822 -0.12506 0.04900
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY -0.32542 -0.31555 0.23944 -0.47246
99 3PZ 0.23559 -0.46650 0.03682 -0.25600
100 10 H 1S -0.33333 0.68170 0.38036 0.89853
101 2S -0.09982 0.17822 0.12506 0.04900
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY -0.32542 0.31555 0.23944 0.47246
104 3PZ -0.23559 -0.46650 -0.03682 -0.25600
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03030
2 2S -0.05818 0.16222
3 3S -0.04634 0.09411 0.06128
4 4PX 0.00000 0.00000 0.00000 0.13364
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19798
6 4PZ 0.00201 0.00050 -0.01165 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09171 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.01640
9 5PZ -0.00072 0.00414 0.00200 0.00000 0.00000
10 6D 0 -0.00028 0.00164 0.00039 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00979 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.02003
13 6D+2 0.00213 -0.00605 -0.00299 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00157 0.00398 0.00481 0.00000 0.00000
16 2S 0.00432 -0.00921 -0.00908 0.00000 0.00000
17 3S -0.01542 0.01610 0.00648 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.05996 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.01454
20 4PZ -0.00385 0.00965 0.01475 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.05956 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.02146
23 5PZ 0.01137 -0.01576 -0.00514 0.00000 0.00000
24 6D 0 0.00052 -0.00142 -0.00170 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00150 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00182
27 6D+2 0.00085 -0.00162 -0.00106 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00165 0.00328 0.00754 0.00000 0.00544
30 2S 0.00294 -0.00608 -0.01243 0.00000 -0.01281
31 3S 0.01805 -0.02841 -0.01696 0.00000 -0.00888
32 4PX 0.00000 0.00000 0.00000 -0.00364 0.00000
33 4PY -0.00229 0.00708 0.01404 0.00000 0.00668
34 4PZ -0.00623 0.01558 0.02390 0.00000 0.02317
35 5PX 0.00000 0.00000 0.00000 -0.00737 0.00000
36 5PY -0.01297 0.02148 0.01528 0.00000 0.01176
37 5PZ -0.00785 0.01649 0.01296 0.00000 0.02368
38 6D 0 0.00080 -0.00170 -0.00269 0.00000 -0.00137
39 6D+1 0.00000 0.00000 0.00000 -0.00973 0.00000
40 6D-1 -0.00253 0.00619 0.00373 0.00000 0.00932
41 6D+2 -0.00030 0.00021 0.00012 0.00000 -0.00067
42 6D-2 0.00000 0.00000 0.00000 0.00261 0.00000
43 4 C 1S -0.00165 0.00328 0.00754 0.00000 -0.00544
44 2S 0.00294 -0.00608 -0.01243 0.00000 0.01281
45 3S 0.01805 -0.02841 -0.01696 0.00000 0.00888
46 4PX 0.00000 0.00000 0.00000 -0.00364 0.00000
47 4PY 0.00229 -0.00708 -0.01404 0.00000 0.00668
48 4PZ -0.00623 0.01558 0.02390 0.00000 -0.02317
49 5PX 0.00000 0.00000 0.00000 -0.00737 0.00000
50 5PY 0.01297 -0.02148 -0.01528 0.00000 0.01176
51 5PZ -0.00785 0.01649 0.01296 0.00000 -0.02368
52 6D 0 0.00080 -0.00170 -0.00269 0.00000 0.00137
53 6D+1 0.00000 0.00000 0.00000 -0.00973 0.00000
54 6D-1 0.00253 -0.00619 -0.00373 0.00000 0.00932
55 6D+2 -0.00030 0.00021 0.00012 0.00000 0.00067
56 6D-2 0.00000 0.00000 0.00000 -0.00261 0.00000
57 5 N 1S 0.00635 -0.01009 0.00405 0.00000 -0.02578
58 2S -0.01059 0.01658 -0.00571 0.00000 0.05052
59 3S -0.00938 0.00434 -0.01237 0.00000 0.04985
60 4PX 0.00000 0.00000 0.00000 0.10299 0.00000
61 4PY 0.03612 -0.08331 -0.04469 0.00000 -0.13184
62 4PZ 0.01468 -0.02941 -0.02950 0.00000 -0.06185
63 5PX 0.00000 0.00000 0.00000 0.07386 0.00000
64 5PY 0.02208 -0.04754 -0.02540 0.00000 -0.08443
65 5PZ -0.00019 0.00195 -0.00448 0.00000 -0.02105
66 6D 0 0.00147 -0.00373 -0.00292 0.00000 -0.00399
67 6D+1 0.00000 0.00000 0.00000 -0.00050 0.00000
68 6D-1 -0.00196 0.00379 0.00294 0.00000 0.00512
69 6D+2 0.00332 -0.00667 -0.00349 0.00000 -0.00710
70 6D-2 0.00000 0.00000 0.00000 -0.00918 0.00000
71 6 N 1S 0.00635 -0.01009 0.00405 0.00000 0.02578
72 2S -0.01059 0.01658 -0.00571 0.00000 -0.05052
73 3S -0.00938 0.00434 -0.01237 0.00000 -0.04985
74 4PX 0.00000 0.00000 0.00000 0.10299 0.00000
75 4PY -0.03612 0.08331 0.04469 0.00000 -0.13184
76 4PZ 0.01468 -0.02941 -0.02950 0.00000 0.06185
77 5PX 0.00000 0.00000 0.00000 0.07386 0.00000
78 5PY -0.02208 0.04754 0.02540 0.00000 -0.08443
79 5PZ -0.00019 0.00195 -0.00448 0.00000 0.02105
80 6D 0 0.00147 -0.00373 -0.00292 0.00000 0.00399
81 6D+1 0.00000 0.00000 0.00000 -0.00050 0.00000
82 6D-1 0.00196 -0.00379 -0.00294 0.00000 0.00512
83 6D+2 0.00332 -0.00667 -0.00349 0.00000 0.00710
84 6D-2 0.00000 0.00000 0.00000 0.00918 0.00000
85 7 H 1S -0.04263 0.08815 0.05916 0.00000 0.00000
86 2S -0.00653 0.01580 0.01079 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00426 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00456
89 3PZ -0.00528 0.01010 0.00658 0.00000 0.00000
90 8 H 1S -0.00192 0.00456 0.00647 0.00000 0.00000
91 2S -0.00466 0.00824 0.00462 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 -0.00241 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061
94 3PZ -0.00006 -0.00007 -0.00044 0.00000 0.00000
95 9 H 1S -0.00428 0.01297 0.01516 0.00000 0.02059
96 2S 0.00094 0.00106 0.00330 0.00000 0.01124
97 3PX 0.00000 0.00000 0.00000 -0.00028 0.00000
98 3PY 0.00015 -0.00019 -0.00053 0.00000 0.00032
99 3PZ 0.00021 -0.00055 -0.00025 0.00000 -0.00079
100 10 H 1S -0.00428 0.01297 0.01516 0.00000 -0.02059
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89 3PZ 0.00393 0.00000 0.00000 0.00141
90 8 H 1S 0.00419 0.00000 0.00000 0.00020 0.19077
91 2S 0.00463 0.00000 0.00000 0.00044 0.06440
92 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
94 3PZ 0.00008 0.00000 0.00000 0.00001 -0.01517
95 9 H 1S -0.00748 0.00000 0.00036 0.00029 -0.01200
96 2S -0.00436 0.00000 0.00022 -0.00051 -0.00978
97 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
98 3PY 0.00042 0.00000 0.00003 -0.00008 0.00087
99 3PZ -0.00006 0.00000 -0.00005 -0.00003 -0.00141
100 10 H 1S -0.00748 0.00000 -0.00036 0.00029 -0.01200
101 2S -0.00436 0.00000 -0.00022 -0.00051 -0.00978
102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
103 3PY -0.00042 0.00000 0.00003 0.00008 -0.00087
104 3PZ -0.00006 0.00000 0.00005 -0.00003 -0.00141
91 92 93 94 95
91 2S 0.02552
92 3PX 0.00000 0.00021
93 3PY 0.00000 0.00000 0.00013
94 3PZ -0.00449 0.00000 0.00000 0.00136
95 9 H 1S -0.00876 0.00000 -0.00158 0.00037 0.19368
96 2S -0.00494 0.00000 -0.00079 0.00062 0.05776
97 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
98 3PY 0.00096 0.00000 0.00001 0.00004 -0.01379
99 3PZ -0.00066 0.00000 0.00004 0.00006 -0.00689
100 10 H 1S -0.00876 0.00000 0.00158 0.00037 -0.00828
101 2S -0.00494 0.00000 0.00079 0.00062 -0.00521
102 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
103 3PY -0.00096 0.00000 0.00001 -0.00004 0.00011
104 3PZ -0.00066 0.00000 -0.00004 0.00006 0.00046
96 97 98 99 100
96 2S 0.01897
97 3PX 0.00000 0.00015
98 3PY -0.00368 0.00000 0.00117
99 3PZ -0.00187 0.00000 0.00048 0.00038
100 10 H 1S -0.00521 0.00000 -0.00011 0.00046 0.19368
101 2S -0.00253 0.00000 -0.00004 0.00036 0.05776
102 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
103 3PY 0.00004 0.00000 -0.00001 0.00001 0.01379
104 3PZ 0.00036 0.00000 -0.00001 0.00001 -0.00689
101 102 103 104
101 2S 0.01897
102 3PX 0.00000 0.00015
103 3PY 0.00368 0.00000 0.00117
104 3PZ -0.00187 0.00000 -0.00048 0.00038
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03030
2 2S -0.05818 0.16222
3 3S -0.04634 0.09411 0.06128
4 4PX 0.00000 0.00000 0.00000 0.13364
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19798
6 4PZ 0.00201 0.00050 -0.01165 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09171 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.01640
9 5PZ -0.00072 0.00414 0.00200 0.00000 0.00000
10 6D 0 -0.00028 0.00164 0.00039 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00979 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.02003
13 6D+2 0.00213 -0.00605 -0.00299 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00157 0.00398 0.00481 0.00000 0.00000
16 2S 0.00432 -0.00921 -0.00908 0.00000 0.00000
17 3S -0.01542 0.01610 0.00648 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.05996 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.01454
20 4PZ -0.00385 0.00965 0.01475 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.05956 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.02146
23 5PZ 0.01137 -0.01576 -0.00514 0.00000 0.00000
24 6D 0 0.00052 -0.00142 -0.00170 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00150 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00182
27 6D+2 0.00085 -0.00162 -0.00106 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00165 0.00328 0.00754 0.00000 0.00544
30 2S 0.00294 -0.00608 -0.01243 0.00000 -0.01281
31 3S 0.01805 -0.02841 -0.01696 0.00000 -0.00888
32 4PX 0.00000 0.00000 0.00000 -0.00364 0.00000
33 4PY -0.00229 0.00708 0.01404 0.00000 0.00668
34 4PZ -0.00623 0.01558 0.02390 0.00000 0.02317
35 5PX 0.00000 0.00000 0.00000 -0.00737 0.00000
36 5PY -0.01297 0.02148 0.01528 0.00000 0.01176
37 5PZ -0.00785 0.01649 0.01296 0.00000 0.02368
38 6D 0 0.00080 -0.00170 -0.00269 0.00000 -0.00137
39 6D+1 0.00000 0.00000 0.00000 -0.00973 0.00000
40 6D-1 -0.00253 0.00619 0.00373 0.00000 0.00932
41 6D+2 -0.00030 0.00021 0.00012 0.00000 -0.00067
42 6D-2 0.00000 0.00000 0.00000 0.00261 0.00000
43 4 C 1S -0.00165 0.00328 0.00754 0.00000 -0.00544
44 2S 0.00294 -0.00608 -0.01243 0.00000 0.01281
45 3S 0.01805 -0.02841 -0.01696 0.00000 0.00888
46 4PX 0.00000 0.00000 0.00000 -0.00364 0.00000
47 4PY 0.00229 -0.00708 -0.01404 0.00000 0.00668
48 4PZ -0.00623 0.01558 0.02390 0.00000 -0.02317
49 5PX 0.00000 0.00000 0.00000 -0.00737 0.00000
50 5PY 0.01297 -0.02148 -0.01528 0.00000 0.01176
51 5PZ -0.00785 0.01649 0.01296 0.00000 -0.02368
52 6D 0 0.00080 -0.00170 -0.00269 0.00000 0.00137
53 6D+1 0.00000 0.00000 0.00000 -0.00973 0.00000
54 6D-1 0.00253 -0.00619 -0.00373 0.00000 0.00932
55 6D+2 -0.00030 0.00021 0.00012 0.00000 0.00067
56 6D-2 0.00000 0.00000 0.00000 -0.00261 0.00000
57 5 N 1S 0.00635 -0.01009 0.00405 0.00000 -0.02578
58 2S -0.01059 0.01658 -0.00571 0.00000 0.05052
59 3S -0.00938 0.00434 -0.01237 0.00000 0.04985
60 4PX 0.00000 0.00000 0.00000 0.10299 0.00000
61 4PY 0.03612 -0.08331 -0.04469 0.00000 -0.13184
62 4PZ 0.01468 -0.02941 -0.02950 0.00000 -0.06185
63 5PX 0.00000 0.00000 0.00000 0.07386 0.00000
64 5PY 0.02208 -0.04754 -0.02540 0.00000 -0.08443
65 5PZ -0.00019 0.00195 -0.00448 0.00000 -0.02105
66 6D 0 0.00147 -0.00373 -0.00292 0.00000 -0.00399
67 6D+1 0.00000 0.00000 0.00000 -0.00050 0.00000
68 6D-1 -0.00196 0.00379 0.00294 0.00000 0.00512
69 6D+2 0.00332 -0.00667 -0.00349 0.00000 -0.00710
70 6D-2 0.00000 0.00000 0.00000 -0.00918 0.00000
71 6 N 1S 0.00635 -0.01009 0.00405 0.00000 0.02578
72 2S -0.01059 0.01658 -0.00571 0.00000 -0.05052
73 3S -0.00938 0.00434 -0.01237 0.00000 -0.04985
74 4PX 0.00000 0.00000 0.00000 0.10299 0.00000
75 4PY -0.03612 0.08331 0.04469 0.00000 -0.13184
76 4PZ 0.01468 -0.02941 -0.02950 0.00000 0.06185
77 5PX 0.00000 0.00000 0.00000 0.07386 0.00000
78 5PY -0.02208 0.04754 0.02540 0.00000 -0.08443
79 5PZ -0.00019 0.00195 -0.00448 0.00000 0.02105
80 6D 0 0.00147 -0.00373 -0.00292 0.00000 0.00399
81 6D+1 0.00000 0.00000 0.00000 -0.00050 0.00000
82 6D-1 0.00196 -0.00379 -0.00294 0.00000 0.00512
83 6D+2 0.00332 -0.00667 -0.00349 0.00000 0.00710
84 6D-2 0.00000 0.00000 0.00000 0.00918 0.00000
85 7 H 1S -0.04263 0.08815 0.05916 0.00000 0.00000
86 2S -0.00653 0.01580 0.01079 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00426 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00456
89 3PZ -0.00528 0.01010 0.00658 0.00000 0.00000
90 8 H 1S -0.00192 0.00456 0.00647 0.00000 0.00000
91 2S -0.00466 0.00824 0.00462 0.00000 0.00000
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93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061
94 3PZ -0.00006 -0.00007 -0.00044 0.00000 0.00000
95 9 H 1S -0.00428 0.01297 0.01516 0.00000 0.02059
96 2S 0.00094 0.00106 0.00330 0.00000 0.01124
97 3PX 0.00000 0.00000 0.00000 -0.00028 0.00000
98 3PY 0.00015 -0.00019 -0.00053 0.00000 0.00032
99 3PZ 0.00021 -0.00055 -0.00025 0.00000 -0.00079
100 10 H 1S -0.00428 0.01297 0.01516 0.00000 -0.02059
101 2S 0.00094 0.00106 0.00330 0.00000 -0.01124
102 3PX 0.00000 0.00000 0.00000 -0.00028 0.00000
103 3PY -0.00015 0.00019 0.00053 0.00000 0.00032
104 3PZ 0.00021 -0.00055 -0.00025 0.00000 0.00079
6 7 8 9 10
6 4PZ 0.20750
7 5PX 0.00000 0.06449
8 5PY 0.00000 0.00000 0.00499
9 5PZ 0.07617 0.00000 0.00000 0.03389
10 6D 0 -0.00921 0.00000 0.00000 -0.00622 0.00267
11 6D+1 0.00000 0.00639 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
13 6D+2 -0.01098 0.00000 0.00000 -0.00585 0.00183
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00449 0.00000 0.00000 0.00291 0.00089
16 2S -0.00833 0.00000 0.00000 -0.00415 -0.00197
17 3S -0.01398 0.00000 0.00000 -0.00121 -0.00298
18 4PX 0.00000 -0.05572 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00378 0.00000 0.00000
20 4PZ 0.01188 0.00000 0.00000 0.00882 0.00077
21 5PX 0.00000 -0.05152 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00606 0.00000 0.00000
23 5PZ 0.00395 0.00000 0.00000 0.00339 -0.00067
24 6D 0 -0.00227 0.00000 0.00000 -0.00151 0.00069
25 6D+1 0.00000 0.00192 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00050 0.00000 0.00000
27 6D+2 -0.00145 0.00000 0.00000 -0.00040 0.00025
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00488 0.00000 0.00076 0.01065 -0.00156
30 2S -0.01349 0.00000 -0.00384 -0.02015 0.00403
31 3S -0.02085 0.00000 -0.00431 -0.01439 0.00095
32 4PX 0.00000 -0.01309 0.00000 0.00000 0.00000
33 4PY 0.00520 0.00000 0.00451 0.00345 -0.00127
34 4PZ 0.01965 0.00000 0.01394 0.02193 -0.00934
35 5PX 0.00000 -0.01151 0.00000 0.00000 0.00000
36 5PY 0.00429 0.00000 0.00341 0.00301 -0.00041
37 5PZ 0.01711 0.00000 0.00132 0.00852 -0.00180
38 6D 0 0.00058 0.00000 -0.00079 -0.00107 0.00045
39 6D+1 0.00000 -0.00681 0.00000 0.00000 0.00000
40 6D-1 0.00754 0.00000 -0.00031 0.00213 0.00054
41 6D+2 -0.00101 0.00000 -0.00017 -0.00023 0.00009
42 6D-2 0.00000 0.00276 0.00000 0.00000 0.00000
43 4 C 1S 0.00488 0.00000 -0.00076 0.01065 -0.00156
44 2S -0.01349 0.00000 0.00384 -0.02015 0.00403
45 3S -0.02085 0.00000 0.00431 -0.01439 0.00095
46 4PX 0.00000 -0.01309 0.00000 0.00000 0.00000
47 4PY -0.00520 0.00000 0.00451 -0.00345 0.00127
48 4PZ 0.01965 0.00000 -0.01394 0.02193 -0.00934
49 5PX 0.00000 -0.01151 0.00000 0.00000 0.00000
50 5PY -0.00429 0.00000 0.00341 -0.00301 0.00041
51 5PZ 0.01711 0.00000 -0.00132 0.00852 -0.00180
52 6D 0 0.00058 0.00000 0.00079 -0.00107 0.00045
53 6D+1 0.00000 -0.00681 0.00000 0.00000 0.00000
54 6D-1 -0.00754 0.00000 -0.00031 -0.00213 -0.00054
55 6D+2 -0.00101 0.00000 0.00017 -0.00023 0.00009
56 6D-2 0.00000 -0.00276 0.00000 0.00000 0.00000
57 5 N 1S -0.01468 0.00000 -0.00346 -0.00386 0.00391
58 2S 0.02958 0.00000 0.01000 0.01150 -0.00807
59 3S 0.02732 0.00000 0.01072 0.01324 -0.01074
60 4PX 0.00000 0.06711 0.00000 0.00000 0.00000
61 4PY -0.07982 0.00000 0.00452 -0.02276 -0.00604
62 4PZ -0.02585 0.00000 -0.02168 -0.03352 0.01526
63 5PX 0.00000 0.04898 0.00000 0.00000 0.00000
64 5PY -0.03632 0.00000 0.00605 -0.00589 -0.00669
65 5PZ -0.01067 0.00000 -0.01232 -0.01820 0.01040
66 6D 0 -0.00755 0.00000 -0.00083 -0.00431 0.00090
67 6D+1 0.00000 -0.00090 0.00000 0.00000 0.00000
68 6D-1 -0.00175 0.00000 0.00142 0.00028 -0.00049
69 6D+2 -0.00620 0.00000 -0.00011 -0.00212 -0.00008
70 6D-2 0.00000 -0.00616 0.00000 0.00000 0.00000
71 6 N 1S -0.01468 0.00000 0.00346 -0.00386 0.00391
72 2S 0.02958 0.00000 -0.01000 0.01150 -0.00807
73 3S 0.02732 0.00000 -0.01072 0.01324 -0.01074
74 4PX 0.00000 0.06711 0.00000 0.00000 0.00000
75 4PY 0.07982 0.00000 0.00452 0.02276 0.00604
76 4PZ -0.02585 0.00000 0.02168 -0.03352 0.01526
77 5PX 0.00000 0.04898 0.00000 0.00000 0.00000
78 5PY 0.03632 0.00000 0.00605 0.00589 0.00669
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80 6D 0 -0.00755 0.00000 0.00083 -0.00431 0.00090
81 6D+1 0.00000 -0.00090 0.00000 0.00000 0.00000
82 6D-1 0.00175 0.00000 0.00142 -0.00028 0.00049
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85 7 H 1S -0.17131 0.00000 0.00000 -0.06522 0.01191
86 2S -0.05046 0.00000 0.00000 -0.01997 0.00400
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90 8 H 1S 0.00395 0.00000 0.00000 0.00240 0.00135
91 2S -0.00033 0.00000 0.00000 -0.00225 0.00285
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96 2S 0.01035 0.00000 0.00201 0.00408 -0.00114
97 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000
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100 10 H 1S 0.01216 0.00000 -0.00595 0.00212 -0.00178
101 2S 0.01035 0.00000 -0.00201 0.00408 -0.00114
102 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000
103 3PY -0.00057 0.00000 -0.00053 -0.00044 -0.00023
104 3PZ -0.00012 0.00000 -0.00006 0.00046 -0.00016
11 12 13 14 15
11 6D+1 0.00079
12 6D-1 0.00000 0.00312
13 6D+2 0.00000 0.00000 0.00177
14 6D-2 0.00000 0.00000 0.00000 0.00171
15 2 C 1S 0.00000 0.00000 0.00038 0.00000 1.03155
16 2S 0.00000 0.00000 -0.00113 0.00000 -0.05404
17 3S 0.00000 0.00000 -0.00316 0.00000 -0.07026
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19 4PY 0.00000 -0.00278 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00040 0.00000 0.00114
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28 6D-2 0.00000 0.00000 0.00000 0.00098 0.00000
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89 3PZ 0.00042 -0.00108 0.00000 -0.00012 0.00015
90 8 H 1S -0.00885 0.02133 0.00000 -0.00839 0.01986
91 2S -0.01308 0.02254 0.00000 -0.01147 0.01755
92 3PX 0.00000 0.00000 -0.00077 0.00000 0.00000
93 3PY 0.00029 0.00051 0.00000 0.00045 0.00003
94 3PZ 0.00020 0.00039 0.00000 0.00003 -0.00023
95 9 H 1S -0.02389 -0.01418 0.00000 -0.02392 0.00250
96 2S -0.01202 -0.01039 0.00000 -0.01012 -0.00212
97 3PX 0.00000 0.00000 0.00227 0.00000 0.00000
98 3PY -0.00225 0.00167 0.00000 -0.00126 0.00091
99 3PZ 0.00189 -0.00392 0.00000 0.00202 -0.00265
100 10 H 1S 0.00343 0.00147 0.00000 0.00597 -0.00041
101 2S 0.00407 -0.00196 0.00000 0.00525 -0.00266
102 3PX 0.00000 0.00000 -0.00179 0.00000 0.00000
103 3PY -0.00029 0.00000 0.00000 -0.00029 -0.00006
104 3PZ -0.00073 -0.00036 0.00000 -0.00050 -0.00027
66 67 68 69 70
66 6D 0 0.00118
67 6D+1 0.00000 0.00055
68 6D-1 -0.00046 0.00000 0.00084
69 6D+2 0.00043 0.00000 -0.00009 0.00083
70 6D-2 0.00000 -0.00025 0.00000 0.00000 0.00081
71 6 N 1S 0.00097 0.00000 0.00043 0.00011 0.00000
72 2S -0.00167 0.00000 -0.00079 -0.00008 0.00000
73 3S -0.00140 0.00000 -0.00081 0.00074 0.00000
74 4PX 0.00000 -0.00501 0.00000 0.00000 -0.00321
75 4PY -0.00202 0.00000 -0.00027 0.00011 0.00000
76 4PZ 0.00156 0.00000 0.00187 0.00009 0.00000
77 5PX 0.00000 -0.00435 0.00000 0.00000 -0.00191
78 5PY -0.00023 0.00000 -0.00008 0.00098 0.00000
79 5PZ 0.00086 0.00000 0.00089 -0.00033 0.00000
80 6D 0 0.00034 0.00000 0.00007 0.00021 0.00000
81 6D+1 0.00000 -0.00014 0.00000 0.00000 0.00023
82 6D-1 -0.00007 0.00000 0.00018 -0.00003 0.00000
83 6D+2 0.00021 0.00000 0.00003 0.00017 0.00000
84 6D-2 0.00000 -0.00023 0.00000 0.00000 -0.00047
85 7 H 1S 0.00522 0.00000 0.00261 0.00106 0.00000
86 2S 0.00192 0.00000 0.00030 0.00067 0.00000
87 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00029
88 3PY 0.00000 0.00000 0.00002 -0.00021 0.00000
89 3PZ 0.00021 0.00000 0.00039 -0.00002 0.00000
90 8 H 1S -0.00022 0.00000 -0.00066 -0.00024 0.00000
91 2S 0.00052 0.00000 -0.00062 -0.00057 0.00000
92 3PX 0.00000 0.00019 0.00000 0.00000 0.00012
93 3PY 0.00005 0.00000 -0.00014 0.00002 0.00000
94 3PZ 0.00010 0.00000 0.00004 -0.00001 0.00000
95 9 H 1S 0.00033 0.00000 0.00575 -0.00174 0.00000
96 2S -0.00062 0.00000 0.00203 -0.00081 0.00000
97 3PX 0.00000 0.00028 0.00000 0.00000 -0.00012
98 3PY -0.00016 0.00000 -0.00037 -0.00007 0.00000
99 3PZ -0.00029 0.00000 -0.00008 0.00010 0.00000
100 10 H 1S -0.00032 0.00000 -0.00091 -0.00002 0.00000
101 2S -0.00034 0.00000 -0.00064 0.00013 0.00000
102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00009
103 3PY 0.00002 0.00000 0.00001 -0.00001 0.00000
104 3PZ -0.00001 0.00000 0.00000 -0.00002 0.00000
71 72 73 74 75
71 6 N 1S 1.03865
72 2S -0.07484 0.19364
73 3S -0.10374 0.19933 0.21126
74 4PX 0.00000 0.00000 0.00000 0.18972
75 4PY 0.01922 -0.04737 -0.06875 0.00000 0.28002
76 4PZ 0.01241 -0.02991 -0.05004 0.00000 0.04237
77 5PX 0.00000 0.00000 0.00000 0.14198 0.00000
78 5PY 0.01782 -0.05037 -0.06659 0.00000 0.19518
79 5PZ 0.01221 -0.03406 -0.04896 0.00000 0.06169
80 6D 0 -0.00092 0.00216 0.00145 0.00000 -0.00510
81 6D+1 0.00000 0.00000 0.00000 0.00681 0.00000
82 6D-1 0.00150 -0.00366 -0.00433 0.00000 0.00166
83 6D+2 0.00021 -0.00037 0.00067 0.00000 -0.01422
84 6D-2 0.00000 0.00000 0.00000 0.01154 0.00000
85 7 H 1S 0.00969 -0.02324 -0.03191 0.00000 -0.00806
86 2S 0.00365 -0.00755 -0.00996 0.00000 -0.00592
87 3PX 0.00000 0.00000 0.00000 0.00330 0.00000
88 3PY 0.00080 -0.00110 -0.00095 0.00000 -0.00442
89 3PZ -0.00034 0.00024 -0.00016 0.00000 -0.00042
90 8 H 1S -0.00190 0.00366 0.00716 0.00000 0.00885
91 2S -0.00042 -0.00090 -0.00312 0.00000 0.01308
92 3PX 0.00000 0.00000 0.00000 -0.00069 0.00000
93 3PY 0.00031 -0.00044 -0.00026 0.00000 0.00029
94 3PZ -0.00013 0.00015 -0.00053 0.00000 -0.00020
95 9 H 1S -0.00063 0.00071 0.00074 0.00000 -0.00343
96 2S 0.00044 -0.00078 -0.00123 0.00000 -0.00407
97 3PX 0.00000 0.00000 0.00000 -0.00194 0.00000
98 3PY 0.00029 -0.00040 -0.00090 0.00000 -0.00029
99 3PZ 0.00004 -0.00011 -0.00011 0.00000 0.00073
100 10 H 1S 0.00874 -0.02098 -0.02439 0.00000 0.02389
101 2S 0.00434 -0.00837 -0.00878 0.00000 0.01202
102 3PX 0.00000 0.00000 0.00000 0.00317 0.00000
103 3PY -0.00002 -0.00016 -0.00016 0.00000 -0.00225
104 3PZ 0.00090 -0.00114 -0.00065 0.00000 -0.00189
76 77 78 79 80
76 4PZ 0.23655
77 5PX 0.00000 0.10712
78 5PY 0.05989 0.00000 0.14313
79 5PZ 0.13717 0.00000 0.06121 0.08685
80 6D 0 0.01339 0.00000 -0.00155 0.00663 0.00118
81 6D+1 0.00000 0.00503 0.00000 0.00000 0.00000
82 6D-1 0.01051 0.00000 0.00212 0.00563 0.00046
83 6D+2 0.00061 0.00000 -0.00923 -0.00157 0.00043
84 6D-2 0.00000 0.00852 0.00000 0.00000 0.00000
85 7 H 1S 0.02867 0.00000 0.00740 0.02570 0.00522
86 2S 0.01466 0.00000 0.00070 0.01019 0.00192
87 3PX 0.00000 0.00236 0.00000 0.00000 0.00000
88 3PY -0.00055 0.00000 -0.00313 -0.00071 0.00000
89 3PZ -0.00108 0.00000 0.00012 0.00015 0.00021
90 8 H 1S 0.02133 0.00000 0.00839 0.01986 -0.00022
91 2S 0.02254 0.00000 0.01147 0.01755 0.00052
92 3PX 0.00000 -0.00077 0.00000 0.00000 0.00000
93 3PY -0.00051 0.00000 0.00045 -0.00003 -0.00005
94 3PZ 0.00039 0.00000 -0.00003 -0.00023 0.00010
95 9 H 1S 0.00147 0.00000 -0.00597 -0.00041 -0.00032
96 2S -0.00196 0.00000 -0.00525 -0.00266 -0.00034
97 3PX 0.00000 -0.00179 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 -0.00029 0.00006 -0.00002
99 3PZ -0.00036 0.00000 0.00050 -0.00027 -0.00001
100 10 H 1S -0.01418 0.00000 0.02392 0.00250 0.00033
101 2S -0.01039 0.00000 0.01012 -0.00212 -0.00062
102 3PX 0.00000 0.00227 0.00000 0.00000 0.00000
103 3PY -0.00167 0.00000 -0.00126 -0.00091 0.00016
104 3PZ -0.00392 0.00000 -0.00202 -0.00265 -0.00029
81 82 83 84 85
81 6D+1 0.00055
82 6D-1 0.00000 0.00084
83 6D+2 0.00000 0.00009 0.00083
84 6D-2 0.00025 0.00000 0.00000 0.00081
85 7 H 1S 0.00000 -0.00261 0.00106 0.00000 0.19520
86 2S 0.00000 -0.00030 0.00067 0.00000 0.05298
87 3PX -0.00001 0.00000 0.00000 0.00029 0.00000
88 3PY 0.00000 0.00002 0.00021 0.00000 0.00000
89 3PZ 0.00000 -0.00039 -0.00002 0.00000 0.01565
90 8 H 1S 0.00000 0.00066 -0.00024 0.00000 0.00529
91 2S 0.00000 0.00062 -0.00057 0.00000 0.01054
92 3PX 0.00019 0.00000 0.00000 -0.00012 0.00000
93 3PY 0.00000 -0.00014 -0.00002 0.00000 0.00000
94 3PZ 0.00000 -0.00004 -0.00001 0.00000 0.00043
95 9 H 1S 0.00000 0.00091 -0.00002 0.00000 -0.00546
96 2S 0.00000 0.00064 0.00013 0.00000 -0.00933
97 3PX -0.00001 0.00000 0.00000 -0.00009 0.00000
98 3PY 0.00000 0.00001 0.00001 0.00000 -0.00015
99 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00054
100 10 H 1S 0.00000 -0.00575 -0.00174 0.00000 -0.00546
101 2S 0.00000 -0.00203 -0.00081 0.00000 -0.00933
102 3PX 0.00028 0.00000 0.00000 0.00012 0.00000
103 3PY 0.00000 -0.00037 0.00007 0.00000 0.00015
104 3PZ 0.00000 0.00008 0.00010 0.00000 -0.00054
86 87 88 89 90
86 2S 0.01542
87 3PX 0.00000 0.00014
88 3PY 0.00000 0.00000 0.00015
89 3PZ 0.00393 0.00000 0.00000 0.00141
90 8 H 1S 0.00419 0.00000 0.00000 0.00020 0.19077
91 2S 0.00463 0.00000 0.00000 0.00044 0.06440
92 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
94 3PZ 0.00008 0.00000 0.00000 0.00001 -0.01517
95 9 H 1S -0.00748 0.00000 0.00036 0.00029 -0.01200
96 2S -0.00436 0.00000 0.00022 -0.00051 -0.00978
97 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
98 3PY 0.00042 0.00000 0.00003 -0.00008 0.00087
99 3PZ -0.00006 0.00000 -0.00005 -0.00003 -0.00141
100 10 H 1S -0.00748 0.00000 -0.00036 0.00029 -0.01200
101 2S -0.00436 0.00000 -0.00022 -0.00051 -0.00978
102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
103 3PY -0.00042 0.00000 0.00003 0.00008 -0.00087
104 3PZ -0.00006 0.00000 0.00005 -0.00003 -0.00141
91 92 93 94 95
91 2S 0.02552
92 3PX 0.00000 0.00021
93 3PY 0.00000 0.00000 0.00013
94 3PZ -0.00449 0.00000 0.00000 0.00136
95 9 H 1S -0.00876 0.00000 -0.00158 0.00037 0.19368
96 2S -0.00494 0.00000 -0.00079 0.00062 0.05776
97 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
98 3PY 0.00096 0.00000 0.00001 0.00004 -0.01379
99 3PZ -0.00066 0.00000 0.00004 0.00006 -0.00689
100 10 H 1S -0.00876 0.00000 0.00158 0.00037 -0.00828
101 2S -0.00494 0.00000 0.00079 0.00062 -0.00521
102 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
103 3PY -0.00096 0.00000 0.00001 -0.00004 0.00011
104 3PZ -0.00066 0.00000 -0.00004 0.00006 0.00046
96 97 98 99 100
96 2S 0.01897
97 3PX 0.00000 0.00015
98 3PY -0.00368 0.00000 0.00117
99 3PZ -0.00187 0.00000 0.00048 0.00038
100 10 H 1S -0.00521 0.00000 -0.00011 0.00046 0.19368
101 2S -0.00253 0.00000 -0.00004 0.00036 0.05776
102 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
103 3PY 0.00004 0.00000 -0.00001 0.00001 0.01379
104 3PZ 0.00036 0.00000 -0.00001 0.00001 -0.00689
101 102 103 104
101 2S 0.01897
102 3PX 0.00000 0.00015
103 3PY 0.00368 0.00000 0.00117
104 3PZ -0.00187 0.00000 -0.00048 0.00038
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06060
2 2S -0.02399 0.32444
3 3S -0.01664 0.15065 0.12256
4 4PX 0.00000 0.00000 0.00000 0.26728
5 4PY 0.00000 0.00000 0.00000 0.00000 0.39596
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09735 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.01741
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 0.00004 0.00000 0.00000
16 2S 0.00000 -0.00003 -0.00069 0.00000 0.00000
17 3S -0.00011 0.00123 0.00173 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
20 4PZ 0.00000 -0.00007 -0.00137 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00302 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00109
23 5PZ -0.00037 0.00399 0.00290 0.00000 0.00000
24 6D 0 0.00000 -0.00003 -0.00019 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
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 C 1S 0.00000 0.00000 0.00016 0.00000 0.00000
30 2S 0.00000 -0.00012 -0.00220 0.00000 -0.00027
31 3S 0.00039 -0.00503 -0.00790 0.00000 -0.00088
32 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
33 4PY 0.00000 -0.00015 -0.00139 0.00000 -0.00010
34 4PZ 0.00000 -0.00053 -0.00385 0.00000 -0.00085
35 5PX 0.00000 0.00000 0.00000 -0.00086 0.00000
36 5PY 0.00052 -0.00541 -0.00658 0.00000 -0.00028
37 5PZ 0.00051 -0.00678 -0.00911 0.00000 -0.00542
38 6D 0 0.00000 -0.00009 -0.00030 0.00000 -0.00010
39 6D+1 0.00000 0.00000 0.00000 0.00027 0.00000
40 6D-1 0.00000 0.00043 0.00054 0.00000 0.00046
41 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 -0.00005 0.00000
43 4 C 1S 0.00000 0.00000 0.00016 0.00000 0.00000
44 2S 0.00000 -0.00012 -0.00220 0.00000 -0.00027
45 3S 0.00039 -0.00503 -0.00790 0.00000 -0.00088
46 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
47 4PY 0.00000 -0.00015 -0.00139 0.00000 -0.00010
48 4PZ 0.00000 -0.00053 -0.00385 0.00000 -0.00085
49 5PX 0.00000 0.00000 0.00000 -0.00086 0.00000
50 5PY 0.00052 -0.00541 -0.00658 0.00000 -0.00028
51 5PZ 0.00051 -0.00678 -0.00911 0.00000 -0.00542
52 6D 0 0.00000 -0.00009 -0.00030 0.00000 -0.00010
53 6D+1 0.00000 0.00000 0.00000 0.00027 0.00000
54 6D-1 0.00000 0.00043 0.00054 0.00000 0.00046
55 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 -0.00005 0.00000
57 5 N 1S 0.00000 -0.00033 0.00043 0.00000 -0.00163
58 2S -0.00019 0.00525 -0.00342 0.00000 0.02209
59 3S -0.00109 0.00292 -0.01336 0.00000 0.02593
60 4PX 0.00000 0.00000 0.00000 0.01660 0.00000
61 4PY -0.00125 0.03018 0.01385 0.00000 0.05486
62 4PZ -0.00025 0.00527 0.00452 0.00000 0.01766
63 5PX 0.00000 0.00000 0.00000 0.03600 0.00000
64 5PY -0.00527 0.04732 0.02474 0.00000 0.02636
65 5PZ 0.00002 -0.00096 0.00216 0.00000 0.00833
66 6D 0 -0.00003 0.00036 0.00010 0.00000 -0.00005
67 6D+1 0.00000 0.00000 0.00000 0.00008 0.00000
68 6D-1 -0.00014 0.00124 0.00035 0.00000 0.00221
69 6D+2 -0.00024 0.00220 0.00042 0.00000 0.00192
70 6D-2 0.00000 0.00000 0.00000 0.00304 0.00000
71 6 N 1S 0.00000 -0.00033 0.00043 0.00000 -0.00163
72 2S -0.00019 0.00525 -0.00342 0.00000 0.02209
73 3S -0.00109 0.00292 -0.01336 0.00000 0.02593
74 4PX 0.00000 0.00000 0.00000 0.01660 0.00000
75 4PY -0.00125 0.03018 0.01385 0.00000 0.05486
76 4PZ -0.00025 0.00527 0.00452 0.00000 0.01766
77 5PX 0.00000 0.00000 0.00000 0.03600 0.00000
78 5PY -0.00527 0.04732 0.02474 0.00000 0.02636
79 5PZ 0.00002 -0.00096 0.00216 0.00000 0.00833
80 6D 0 -0.00003 0.00036 0.00010 0.00000 -0.00005
81 6D+1 0.00000 0.00000 0.00000 0.00008 0.00000
82 6D-1 -0.00014 0.00124 0.00035 0.00000 0.00221
83 6D+2 -0.00024 0.00220 0.00042 0.00000 0.00192
84 6D-2 0.00000 0.00000 0.00000 0.00304 0.00000
85 7 H 1S -0.00460 0.06078 0.05479 0.00000 0.00000
86 2S -0.00118 0.01505 0.01596 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00194 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00207
89 3PZ -0.00109 0.00824 0.00322 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000
91 2S 0.00000 0.00009 0.00029 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00026 0.00000 0.00001
96 2S 0.00000 0.00004 0.00049 0.00000 0.00033
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00026 0.00000 0.00001
101 2S 0.00000 0.00004 0.00049 0.00000 0.00033
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.41500
7 5PX 0.00000 0.12899
8 5PY 0.00000 0.00000 0.00998
9 5PZ 0.08086 0.00000 0.00000 0.06778
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00535
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 0.00009 0.00000
16 2S -0.00006 0.00000 0.00000 -0.00105 -0.00004
17 3S -0.00130 0.00000 0.00000 -0.00068 -0.00033
18 4PX 0.00000 -0.00283 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00019 0.00000 0.00000
20 4PZ -0.00018 0.00000 0.00000 -0.00226 -0.00003
21 5PX 0.00000 -0.01524 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00179 0.00000 0.00000
23 5PZ -0.00101 0.00000 0.00000 -0.00283 0.00015
24 6D 0 -0.00009 0.00000 0.00000 -0.00035 0.00006
25 6D+1 0.00000 -0.00019 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00005 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 C 1S 0.00000 0.00000 0.00003 0.00070 0.00000
30 2S -0.00046 0.00000 -0.00097 -0.00828 0.00021
31 3S -0.00336 0.00000 -0.00186 -0.01012 0.00010
32 4PX 0.00000 -0.00153 0.00000 0.00000 0.00000
33 4PY -0.00019 0.00000 -0.00011 -0.00079 0.00009
34 4PZ -0.00102 0.00000 -0.00319 -0.00563 0.00060
35 5PX 0.00000 -0.00576 0.00000 0.00000 0.00000
36 5PY -0.00098 0.00000 0.00042 -0.00186 0.00009
37 5PZ -0.00439 0.00000 -0.00082 -0.00432 0.00010
38 6D 0 0.00004 0.00000 -0.00016 -0.00006 0.00001
39 6D+1 0.00000 0.00112 0.00000 0.00000 0.00000
40 6D-1 0.00083 0.00000 -0.00001 0.00046 0.00009
41 6D+2 0.00004 0.00000 -0.00001 0.00002 -0.00001
42 6D-2 0.00000 -0.00028 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00003 0.00070 0.00000
44 2S -0.00046 0.00000 -0.00097 -0.00828 0.00021
45 3S -0.00336 0.00000 -0.00186 -0.01012 0.00010
46 4PX 0.00000 -0.00153 0.00000 0.00000 0.00000
47 4PY -0.00019 0.00000 -0.00011 -0.00079 0.00009
48 4PZ -0.00102 0.00000 -0.00319 -0.00563 0.00060
49 5PX 0.00000 -0.00576 0.00000 0.00000 0.00000
50 5PY -0.00098 0.00000 0.00042 -0.00186 0.00009
51 5PZ -0.00439 0.00000 -0.00082 -0.00432 0.00010
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88 3PY -0.00002 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00057 0.00051 0.00000 0.00040 -0.00011
91 2S -0.00254 0.00038 0.00000 0.00003 -0.00009
92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
93 3PY -0.00005 0.00001 0.00000 0.00002 0.00000
94 3PZ 0.00014 0.00002 0.00000 0.00007 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.02188 0.00096 0.00000 0.00582 0.00232
101 2S 0.00657 0.00008 0.00000 0.00046 0.00014
102 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000
103 3PY 0.00070 -0.00009 0.00000 0.00007 0.00001
104 3PZ -0.00043 -0.00017 0.00000 -0.00017 0.00000
56 57 58 59 60
56 6D-2 0.00133
57 5 N 1S 0.00000 2.07730
58 2S 0.00000 -0.03239 0.38727
59 3S 0.00000 -0.03770 0.31703 0.42252
60 4PX 0.00000 0.00000 0.00000 0.00000 0.37945
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -0.00005 0.00000 0.00000 0.00000 0.14827
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
72 2S 0.00000 0.00000 0.00000 0.00067 0.00000
73 3S 0.00000 -0.00003 0.00067 0.00597 0.00000
74 4PX -0.00001 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 -0.00002 -0.00145 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.00060
78 5PY 0.00000 0.00004 -0.00072 -0.00684 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00001 0.00005 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 -0.00005 0.00000
84 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00001
85 7 H 1S 0.00000 0.00001 -0.00058 -0.00534 0.00000
86 2S 0.00000 0.00014 -0.00188 -0.00563 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
88 3PY 0.00000 0.00000 0.00002 0.00010 0.00000
89 3PZ 0.00000 0.00000 0.00001 -0.00002 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000
91 2S 0.00000 0.00000 -0.00002 -0.00024 0.00000
92 3PX 0.00001 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00001 -0.00052 -0.00404 0.00000
96 2S 0.00000 0.00017 -0.00207 -0.00494 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
98 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000
99 3PZ 0.00000 0.00000 0.00003 0.00010 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
101 2S 0.00000 0.00000 0.00000 -0.00004 0.00000
102 3PX -0.00021 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 4PY 0.56003
62 4PZ 0.00000 0.47310
63 5PX 0.00000 0.00000 0.21425
64 5PY 0.20383 0.00000 0.00000 0.28627
65 5PZ 0.00000 0.14325 0.00000 0.00000 0.17370
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00004 0.00000
72 2S -0.00002 0.00000 0.00000 -0.00072 0.00000
73 3S -0.00145 0.00000 0.00000 -0.00684 0.00000
74 4PX 0.00000 0.00000 -0.00060 0.00000 0.00000
75 4PY -0.00026 0.00000 0.00000 -0.00894 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00026
77 5PX 0.00000 0.00000 -0.00465 0.00000 0.00000
78 5PY -0.00894 0.00000 0.00000 -0.03157 0.00000
79 5PZ 0.00000 0.00026 0.00000 0.00000 0.00227
80 6D 0 0.00001 0.00000 0.00000 0.00002 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 -0.00005
83 6D+2 0.00000 0.00000 0.00000 -0.00015 0.00000
84 6D-2 0.00000 0.00000 0.00012 0.00000 0.00000
85 7 H 1S -0.00019 -0.00093 0.00000 0.00186 -0.00905
86 2S -0.00059 -0.00204 0.00000 0.00030 -0.00621
87 3PX 0.00000 0.00000 0.00024 0.00000 0.00000
88 3PY 0.00006 -0.00001 0.00000 0.00023 -0.00018
89 3PZ -0.00001 0.00003 0.00000 0.00003 -0.00004
90 8 H 1S 0.00000 0.00000 0.00000 0.00005 0.00030
91 2S 0.00009 0.00040 0.00000 0.00069 0.00278
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00043 -0.00050 0.00000 -0.00472 0.00095
96 2S -0.00094 -0.00158 0.00000 -0.00347 -0.00141
97 3PX 0.00000 0.00000 0.00023 0.00000 0.00000
98 3PY 0.00002 -0.00004 0.00000 0.00001 -0.00019
99 3PZ -0.00004 0.00015 0.00000 -0.00043 0.00082
100 10 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000
101 2S -0.00002 -0.00001 0.00000 -0.00036 -0.00010
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 6D 0 0.00237
67 6D+1 0.00000 0.00109
68 6D-1 0.00000 0.00000 0.00167
69 6D+2 0.00000 0.00000 0.00000 0.00166
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00162
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 -0.00005 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 0.00012
78 5PY 0.00002 0.00000 0.00000 -0.00015 0.00000
79 5PZ 0.00000 0.00000 -0.00005 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 0.00018 0.00000 0.00015 -0.00002 0.00000
86 2S 0.00010 0.00000 0.00003 -0.00002 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 0.00001 0.00000 0.00003 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00001 0.00000 0.00001 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00002 0.00000 0.00028 0.00002 0.00000
96 2S -0.00005 0.00000 0.00015 0.00002 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00001 0.00000 0.00001 0.00000 0.00000
99 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
101 2S 0.00000 0.00000 0.00000 0.00000 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 6 N 1S 2.07730
72 2S -0.03239 0.38727
73 3S -0.03770 0.31703 0.42252
74 4PX 0.00000 0.00000 0.00000 0.37945
75 4PY 0.00000 0.00000 0.00000 0.00000 0.56003
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.14827 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.20383
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 0.00001 -0.00058 -0.00534 0.00000 -0.00019
86 2S 0.00014 -0.00188 -0.00563 0.00000 -0.00059
87 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
88 3PY 0.00000 0.00002 0.00010 0.00000 0.00006
89 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.00001
90 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000
91 2S 0.00000 -0.00002 -0.00024 0.00000 0.00009
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00000 -0.00004 0.00000 -0.00002
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00001 -0.00052 -0.00404 0.00000 -0.00043
101 2S 0.00017 -0.00207 -0.00494 0.00000 -0.00094
102 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
103 3PY 0.00000 0.00000 -0.00001 0.00000 0.00002
104 3PZ 0.00000 0.00003 0.00010 0.00000 -0.00004
76 77 78 79 80
76 4PZ 0.47310
77 5PX 0.00000 0.21425
78 5PY 0.00000 0.00000 0.28627
79 5PZ 0.14325 0.00000 0.00000 0.17370
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00237
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 -0.00093 0.00000 0.00186 -0.00905 0.00018
86 2S -0.00204 0.00000 0.00030 -0.00621 0.00010
87 3PX 0.00000 0.00024 0.00000 0.00000 0.00000
88 3PY -0.00001 0.00000 0.00023 -0.00018 0.00000
89 3PZ 0.00003 0.00000 0.00003 -0.00004 0.00001
90 8 H 1S 0.00000 0.00000 0.00005 0.00030 0.00000
91 2S 0.00040 0.00000 0.00069 0.00278 0.00001
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
96 2S -0.00001 0.00000 -0.00036 -0.00010 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00050 0.00000 -0.00472 0.00095 0.00002
101 2S -0.00158 0.00000 -0.00347 -0.00141 -0.00005
102 3PX 0.00000 0.00023 0.00000 0.00000 0.00000
103 3PY -0.00004 0.00000 0.00001 -0.00019 0.00001
104 3PZ 0.00015 0.00000 -0.00043 0.00082 0.00002
81 82 83 84 85
81 6D+1 0.00109
82 6D-1 0.00000 0.00167
83 6D+2 0.00000 0.00000 0.00166
84 6D-2 0.00000 0.00000 0.00000 0.00162
85 7 H 1S 0.00000 0.00015 -0.00002 0.00000 0.39040
86 2S 0.00000 0.00003 -0.00002 0.00000 0.07257
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 0.00003 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00001 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
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00000 0.00000 0.00000 -0.00004
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00028 0.00002 0.00000 0.00000
101 2S 0.00000 0.00015 0.00002 0.00000 -0.00004
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.03084
87 3PX 0.00000 0.00027
88 3PY 0.00000 0.00000 0.00029
89 3PZ 0.00000 0.00000 0.00000 0.00281
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38153
91 2S 0.00006 0.00000 0.00000 0.00000 0.08821
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00003 0.00000 0.00000 0.00000 -0.00011
96 2S -0.00022 0.00000 0.00000 0.00000 -0.00148
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
100 10 H 1S -0.00003 0.00000 0.00000 0.00000 -0.00011
101 2S -0.00022 0.00000 0.00000 0.00000 -0.00148
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
91 92 93 94 95
91 2S 0.05104
92 3PX 0.00000 0.00042
93 3PY 0.00000 0.00000 0.00027
94 3PZ 0.00000 0.00000 0.00000 0.00273
95 9 H 1S -0.00133 0.00000 -0.00001 0.00000 0.38735
96 2S -0.00250 0.00000 -0.00009 -0.00004 0.07911
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00011 0.00000 0.00000 0.00000 0.00000
99 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00133 0.00000 -0.00001 0.00000 0.00000
101 2S -0.00250 0.00000 -0.00009 -0.00004 -0.00001
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00011 0.00000 0.00000 0.00000 0.00000
104 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 2S 0.03793
97 3PX 0.00000 0.00030
98 3PY 0.00000 0.00000 0.00233
99 3PZ 0.00000 0.00000 0.00000 0.00076
100 10 H 1S -0.00001 0.00000 0.00000 0.00000 0.38735
101 2S -0.00009 0.00000 0.00000 0.00000 0.07911
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104
101 2S 0.03793
102 3PX 0.00000 0.00030
103 3PY 0.00000 0.00000 0.00233
104 3PZ 0.00000 0.00000 0.00000 0.00076
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99857 0.99929 0.99929 0.00000
2 2S 0.69196 0.34598 0.34598 0.00000
3 3S 0.33313 0.16657 0.16657 0.00000
4 4PX 0.47357 0.23678 0.23678 0.00000
5 4PY 0.71552 0.35776 0.35776 0.00000
6 4PZ 0.74395 0.37198 0.37198 0.00000
7 5PX 0.35218 0.17609 0.17609 0.00000
8 5PY 0.08020 0.04010 0.04010 0.00000
9 5PZ 0.17442 0.08721 0.08721 0.00000
10 6D 0 0.04301 0.02150 0.02150 0.00000
11 6D+1 0.00856 0.00428 0.00428 0.00000
12 6D-1 0.04341 0.02171 0.02171 0.00000
13 6D+2 0.02678 0.01339 0.01339 0.00000
14 6D-2 0.02757 0.01379 0.01379 0.00000
15 2 C 1S 1.99869 0.99934 0.99934 0.00000
16 2S 0.65890 0.32945 0.32945 0.00000
17 3S 0.48866 0.24433 0.24433 0.00000
18 4PX 0.56907 0.28453 0.28453 0.00000
19 4PY 0.75194 0.37597 0.37597 0.00000
20 4PZ 0.72591 0.36295 0.36295 0.00000
21 5PX 0.48968 0.24484 0.24484 0.00000
22 5PY 0.17618 0.08809 0.08809 0.00000
23 5PZ 0.24040 0.12020 0.12020 0.00000
24 6D 0 0.02022 0.01011 0.01011 0.00000
25 6D+1 0.00630 0.00315 0.00315 0.00000
26 6D-1 0.02425 0.01213 0.01213 0.00000
27 6D+2 0.01218 0.00609 0.00609 0.00000
28 6D-2 0.00965 0.00483 0.00483 0.00000
29 3 C 1S 1.99863 0.99931 0.99931 0.00000
30 2S 0.68631 0.34316 0.34316 0.00000
31 3S 0.37580 0.18790 0.18790 0.00000
32 4PX 0.46693 0.23347 0.23347 0.00000
33 4PY 0.75871 0.37936 0.37936 0.00000
34 4PZ 0.73120 0.36560 0.36560 0.00000
35 5PX 0.36209 0.18105 0.18105 0.00000
36 5PY 0.15126 0.07563 0.07563 0.00000
37 5PZ 0.13838 0.06919 0.06919 0.00000
38 6D 0 0.03258 0.01629 0.01629 0.00000
39 6D+1 0.02113 0.01056 0.01056 0.00000
40 6D-1 0.04528 0.02264 0.02264 0.00000
41 6D+2 0.00873 0.00437 0.00437 0.00000
42 6D-2 0.00929 0.00464 0.00464 0.00000
43 4 C 1S 1.99863 0.99931 0.99931 0.00000
44 2S 0.68631 0.34316 0.34316 0.00000
45 3S 0.37580 0.18790 0.18790 0.00000
46 4PX 0.46693 0.23347 0.23347 0.00000
47 4PY 0.75871 0.37936 0.37936 0.00000
48 4PZ 0.73120 0.36560 0.36560 0.00000
49 5PX 0.36209 0.18105 0.18105 0.00000
50 5PY 0.15126 0.07563 0.07563 0.00000
51 5PZ 0.13838 0.06919 0.06919 0.00000
52 6D 0 0.03258 0.01629 0.01629 0.00000
53 6D+1 0.02113 0.01056 0.01056 0.00000
54 6D-1 0.04528 0.02264 0.02264 0.00000
55 6D+2 0.00873 0.00437 0.00437 0.00000
56 6D-2 0.00929 0.00464 0.00464 0.00000
57 5 N 1S 1.99893 0.99947 0.99947 0.00000
58 2S 0.77739 0.38870 0.38870 0.00000
59 3S 0.78315 0.39158 0.39158 0.00000
60 4PX 0.61668 0.30834 0.30834 0.00000
61 4PY 0.89011 0.44506 0.44506 0.00000
62 4PZ 0.79409 0.39704 0.39704 0.00000
63 5PX 0.53306 0.26653 0.26653 0.00000
64 5PY 0.53652 0.26826 0.26826 0.00000
65 5PZ 0.38932 0.19466 0.19466 0.00000
66 6D 0 0.01515 0.00757 0.00757 0.00000
67 6D+1 0.00629 0.00314 0.00314 0.00000
68 6D-1 0.00982 0.00491 0.00491 0.00000
69 6D+2 0.00803 0.00401 0.00401 0.00000
70 6D-2 0.00671 0.00336 0.00336 0.00000
71 6 N 1S 1.99893 0.99947 0.99947 0.00000
72 2S 0.77739 0.38870 0.38870 0.00000
73 3S 0.78315 0.39158 0.39158 0.00000
74 4PX 0.61668 0.30834 0.30834 0.00000
75 4PY 0.89011 0.44506 0.44506 0.00000
76 4PZ 0.79409 0.39704 0.39704 0.00000
77 5PX 0.53306 0.26653 0.26653 0.00000
78 5PY 0.53652 0.26826 0.26826 0.00000
79 5PZ 0.38932 0.19466 0.19466 0.00000
80 6D 0 0.01515 0.00757 0.00757 0.00000
81 6D+1 0.00629 0.00314 0.00314 0.00000
82 6D-1 0.00982 0.00491 0.00491 0.00000
83 6D+2 0.00803 0.00401 0.00401 0.00000
84 6D-2 0.00671 0.00336 0.00336 0.00000
85 7 H 1S 0.76688 0.38344 0.38344 0.00000
86 2S 0.14861 0.07430 0.07430 0.00000
87 3PX 0.00416 0.00208 0.00208 0.00000
88 3PY 0.00220 0.00110 0.00110 0.00000
89 3PZ 0.02380 0.01190 0.01190 0.00000
90 8 H 1S 0.75706 0.37853 0.37853 0.00000
91 2S 0.17660 0.08830 0.08830 0.00000
92 3PX 0.00615 0.00308 0.00308 0.00000
93 3PY 0.00359 0.00179 0.00179 0.00000
94 3PZ 0.02287 0.01144 0.01144 0.00000
95 9 H 1S 0.76336 0.38168 0.38168 0.00000
96 2S 0.15568 0.07784 0.07784 0.00000
97 3PX 0.00438 0.00219 0.00219 0.00000
98 3PY 0.01979 0.00989 0.00989 0.00000
99 3PZ 0.00683 0.00341 0.00341 0.00000
100 10 H 1S 0.76336 0.38168 0.38168 0.00000
101 2S 0.15568 0.07784 0.07784 0.00000
102 3PX 0.00438 0.00219 0.00219 0.00000
103 3PY 0.01979 0.00989 0.00989 0.00000
104 3PZ 0.00683 0.00341 0.00341 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.423982 -0.024182 -0.104308 -0.104308 0.542749 0.542749
2 C -0.024182 4.938452 0.520189 0.520189 -0.050070 -0.050070
3 C -0.104308 0.520189 4.495041 -0.053070 0.541841 -0.024590
4 C -0.104308 0.520189 -0.053070 4.495041 -0.024590 0.541841
5 N 0.542749 -0.050070 0.541841 -0.024590 6.466882 -0.063605
6 N 0.542749 -0.050070 -0.024590 0.541841 -0.063605 6.466882
7 H 0.429371 0.000658 0.002368 0.002368 -0.029174 -0.029174
8 H 0.000134 0.417232 -0.030169 -0.030169 0.004106 0.004106
9 H 0.003330 -0.050181 0.434501 0.004512 -0.022351 -0.000546
10 H 0.003330 -0.050181 0.004512 0.434501 -0.000546 -0.022351
7 8 9 10
1 C 0.429371 0.000134 0.003330 0.003330
2 C 0.000658 0.417232 -0.050181 -0.050181
3 C 0.002368 -0.030169 0.434501 0.004512
4 C 0.002368 -0.030169 0.004512 0.434501
5 N -0.029174 0.004106 -0.022351 -0.000546
6 N -0.029174 0.004106 -0.000546 -0.022351
7 H 0.569741 0.000066 -0.000289 -0.000289
8 H 0.000066 0.612410 -0.005725 -0.005725
9 H -0.000289 -0.005725 0.586909 -0.000117
10 H -0.000289 -0.005725 -0.000117 0.586909
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 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
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000
5 N 0.000000 0.000000 0.000000 0.000000
6 N 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.287152 0.000000
2 C -0.172037 0.000000
3 C 0.213685 0.000000
4 C 0.213685 0.000000
5 N -0.365243 0.000000
6 N -0.365243 0.000000
7 H 0.054356 0.000000
8 H 0.033734 0.000000
9 H 0.049956 0.000000
10 H 0.049956 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 0.341508 0.000000
2 C -0.138303 0.000000
3 C 0.263641 0.000000
4 C 0.263641 0.000000
5 N -0.365243 0.000000
6 N -0.365243 0.000000
Electronic spatial extent (au): <R**2>= 409.2304
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.2967 Tot= 2.2967
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.2155 YY= -36.7666 ZZ= -30.5297
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.7116 YY= -2.2627 ZZ= 3.9742
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1243 XYY= 0.0000
XXY= 0.0000 XXZ= -1.7590 XZZ= 0.0000 YZZ= 0.0000
YYZ= 14.4263 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -36.8928 YYYY= -250.3650 ZZZZ= -223.1328 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -50.2793 XXZZ= -52.5680 YYZZ= -89.0201
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.092515402214D+02 E-N=-1.031928947317D+03 KE= 2.624194631982D+02
Symmetry A1 KE= 1.618779906249D+02
Symmetry A2 KE= 2.693320239177D+00
Symmetry B1 KE= 4.414802943052D+00
Symmetry B2 KE= 9.343334939104D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (B2)--O -15.575983 22.125783
2 (A1)--O -15.575958 22.126287
3 (A1)--O -11.316931 16.028465
4 (A1)--O -11.302335 16.026954
5 (B2)--O -11.302321 16.028120
6 (A1)--O -11.252680 16.024890
7 (A1)--O -1.312975 1.802345
8 (B2)--O -1.195846 2.052797
9 (A1)--O -1.075618 1.668047
10 (B2)--O -0.894534 1.642160
11 (A1)--O -0.889993 1.645626
12 (A1)--O -0.737409 1.041422
13 (B2)--O -0.699083 1.649275
14 (A1)--O -0.650192 1.296741
15 (B2)--O -0.593543 1.351167
16 (A1)--O -0.584085 1.453677
17 (B1)--O -0.573650 1.081436
18 (A1)--O -0.470567 1.824540
19 (A2)--O -0.418542 1.346660
20 (B2)--O -0.412581 1.867373
21 (B1)--O -0.375625 1.125966
22 (A2)--V 0.104040 1.406300
23 (B1)--V 0.118388 1.277537
24 (A1)--V 0.185978 0.605715
25 (B2)--V 0.221881 0.614020
26 (A1)--V 0.231130 0.615997
27 (A1)--V 0.247702 0.648281
28 (B1)--V 0.327819 1.563608
29 (A1)--V 0.380972 1.284075
30 (B2)--V 0.381220 1.371254
31 (B2)--V 0.469760 1.067381
32 (A1)--V 0.494272 1.428372
33 (B2)--V 0.508570 1.103691
34 (A1)--V 0.537687 2.059243
35 (A1)--V 0.646786 1.585143
36 (B1)--V 0.652438 1.913890
37 (B2)--V 0.694157 1.972657
38 (B1)--V 0.715014 1.915113
39 (A1)--V 0.715562 2.018650
40 (A2)--V 0.725410 1.944507
41 (A1)--V 0.727947 1.849525
42 (B2)--V 0.743735 2.412473
43 (B1)--V 0.814196 2.176397
44 (B2)--V 0.819214 2.247555
45 (A1)--V 0.831591 2.614499
46 (A1)--V 0.918029 1.891642
47 (B2)--V 0.947337 2.913512
48 (A1)--V 0.949350 2.898612
49 (A1)--V 0.978366 2.319908
50 (B2)--V 1.059103 2.099979
51 (A1)--V 1.067596 2.118922
52 (B1)--V 1.073360 1.732285
53 (A2)--V 1.089580 2.881791
54 (A1)--V 1.142991 2.645747
55 (B2)--V 1.154359 2.299537
56 (A2)--V 1.188688 1.902280
57 (B1)--V 1.188769 2.999410
58 (B2)--V 1.230586 2.397134
59 (A1)--V 1.252171 2.317842
60 (B1)--V 1.296922 1.898042
61 (A2)--V 1.300731 1.925751
62 (A1)--V 1.304398 2.164256
63 (B2)--V 1.369563 2.339144
64 (B1)--V 1.413307 2.076627
65 (A2)--V 1.514729 2.355493
66 (A1)--V 1.522540 2.370774
67 (A1)--V 1.560285 2.341045
68 (A1)--V 1.682037 2.504013
69 (B2)--V 1.722683 2.798657
70 (B1)--V 1.761275 2.425920
71 (B2)--V 1.764279 2.763335
72 (B2)--V 1.815038 2.867637
73 (A1)--V 1.816232 2.545312
74 (B1)--V 1.901647 2.409260
75 (B2)--V 1.904725 2.798213
76 (A1)--V 1.930105 2.975960
77 (B2)--V 1.935503 3.065472
78 (B1)--V 1.988899 2.518545
79 (A2)--V 1.989644 2.576351
80 (A1)--V 2.045099 3.304002
81 (A2)--V 2.103746 2.840336
82 (A1)--V 2.141450 3.572202
83 (B2)--V 2.148867 3.678975
84 (B2)--V 2.251200 3.435307
85 (A1)--V 2.265337 3.374535
86 (B1)--V 2.309380 2.875769
87 (A1)--V 2.405056 3.888962
88 (B2)--V 2.458045 3.715334
89 (A2)--V 2.471554 3.250661
90 (B1)--V 2.496235 3.439576
91 (A1)--V 2.511585 3.940268
92 (B2)--V 2.572489 3.896568
93 (B1)--V 2.678236 3.490944
94 (A1)--V 2.746614 4.382946
95 (A1)--V 2.807963 4.188804
96 (A2)--V 2.888715 3.744500
97 (B2)--V 2.897241 4.465746
98 (A1)--V 3.022718 4.598748
99 (B2)--V 3.067791 4.343656
100 (A1)--V 3.134123 4.507413
101 (B2)--V 3.212994 4.709254
102 (A1)--V 3.275686 4.783418
103 (B2)--V 3.300075 4.793851
104 (A1)--V 3.771740 5.044165
Orbital energies and kinetic energies (beta):
1 2
1 (B2)--O -15.575983 22.125783
2 (A1)--O -15.575958 22.126287
3 (A1)--O -11.316931 16.028465
4 (A1)--O -11.302335 16.026954
5 (B2)--O -11.302321 16.028120
6 (A1)--O -11.252680 16.024890
7 (A1)--O -1.312975 1.802345
8 (B2)--O -1.195846 2.052797
9 (A1)--O -1.075618 1.668047
10 (B2)--O -0.894534 1.642160
11 (A1)--O -0.889993 1.645626
12 (A1)--O -0.737409 1.041422
13 (B2)--O -0.699083 1.649275
14 (A1)--O -0.650192 1.296741
15 (B2)--O -0.593543 1.351167
16 (A1)--O -0.584085 1.453677
17 (B1)--O -0.573650 1.081436
18 (A1)--O -0.470567 1.824540
19 (A2)--O -0.418542 1.346660
20 (B2)--O -0.412581 1.867373
21 (B1)--O -0.375625 1.125966
22 (A2)--V 0.104040 1.406300
23 (B1)--V 0.118388 1.277537
24 (A1)--V 0.185978 0.605715
25 (B2)--V 0.221881 0.614020
26 (A1)--V 0.231130 0.615997
27 (A1)--V 0.247702 0.648281
28 (B1)--V 0.327819 1.563608
29 (A1)--V 0.380972 1.284075
30 (B2)--V 0.381220 1.371254
31 (B2)--V 0.469760 1.067381
32 (A1)--V 0.494272 1.428372
33 (B2)--V 0.508570 1.103691
34 (A1)--V 0.537687 2.059243
35 (A1)--V 0.646786 1.585143
36 (B1)--V 0.652438 1.913890
37 (B2)--V 0.694157 1.972657
38 (B1)--V 0.715014 1.915113
39 (A1)--V 0.715562 2.018650
40 (A2)--V 0.725410 1.944507
41 (A1)--V 0.727947 1.849525
42 (B2)--V 0.743735 2.412473
43 (B1)--V 0.814196 2.176397
44 (B2)--V 0.819214 2.247555
45 (A1)--V 0.831591 2.614499
46 (A1)--V 0.918029 1.891642
47 (B2)--V 0.947337 2.913512
48 (A1)--V 0.949350 2.898612
49 (A1)--V 0.978366 2.319908
50 (B2)--V 1.059103 2.099979
51 (A1)--V 1.067596 2.118922
52 (B1)--V 1.073360 1.732285
53 (A2)--V 1.089580 2.881791
54 (A1)--V 1.142991 2.645747
55 (B2)--V 1.154359 2.299537
56 (A2)--V 1.188688 1.902280
57 (B1)--V 1.188769 2.999410
58 (B2)--V 1.230586 2.397134
59 (A1)--V 1.252171 2.317842
60 (B1)--V 1.296922 1.898042
61 (A2)--V 1.300731 1.925751
62 (A1)--V 1.304398 2.164256
63 (B2)--V 1.369563 2.339144
64 (B1)--V 1.413307 2.076627
65 (A2)--V 1.514729 2.355493
66 (A1)--V 1.522540 2.370774
67 (A1)--V 1.560285 2.341045
68 (A1)--V 1.682037 2.504013
69 (B2)--V 1.722683 2.798657
70 (B1)--V 1.761275 2.425920
71 (B2)--V 1.764279 2.763335
72 (B2)--V 1.815038 2.867637
73 (A1)--V 1.816232 2.545312
74 (B1)--V 1.901647 2.409260
75 (B2)--V 1.904725 2.798213
76 (A1)--V 1.930105 2.975960
77 (B2)--V 1.935503 3.065472
78 (B1)--V 1.988899 2.518545
79 (A2)--V 1.989644 2.576351
80 (A1)--V 2.045099 3.304002
81 (A2)--V 2.103746 2.840336
82 (A1)--V 2.141450 3.572202
83 (B2)--V 2.148867 3.678975
84 (B2)--V 2.251200 3.435307
85 (A1)--V 2.265337 3.374535
86 (B1)--V 2.309380 2.875769
87 (A1)--V 2.405056 3.888962
88 (B2)--V 2.458045 3.715334
89 (A2)--V 2.471554 3.250661
90 (B1)--V 2.496235 3.439576
91 (A1)--V 2.511585 3.940268
92 (B2)--V 2.572489 3.896568
93 (B1)--V 2.678236 3.490944
94 (A1)--V 2.746614 4.382946
95 (A1)--V 2.807963 4.188804
96 (A2)--V 2.888715 3.744500
97 (B2)--V 2.897241 4.465746
98 (A1)--V 3.022718 4.598748
99 (B2)--V 3.067791 4.343656
100 (A1)--V 3.134123 4.507413
101 (B2)--V 3.212994 4.709254
102 (A1)--V 3.275686 4.783418
103 (B2)--V 3.300075 4.793851
104 (A1)--V 3.771740 5.044165
Total kinetic energy from orbitals= 2.624194631982D+02
Leave Link 601 at Thu Nov 5 22:53:49 2020, MaxMem= 16106127360 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4N2\LOOS\05-Nov-2020\0\\#p
MP5/cc-pvdz pop=full unit=au\\pyrimidine\\0,1\C,0,0.,0.,1.2780600628\
C,0,0.,0.,-1.3780350521\C,0,0.,1.1815075058,-0.6501968717\C,0,0.,-1.18
15075058,-0.6501968717\N,0,0.,1.1970739678,0.6859181325\N,0,0.,-1.1970
739678,0.6859181325\H,0,0.,0.,2.3589675151\H,0,0.,0.,-2.4560222454\H,0
,0.,2.1439579733,-1.1448841408\H,0,0.,-2.1439579733,-1.1448841408\\Ver
sion=ES64L-G09RevD.01\State=1-A1\HF=-262.7136528\MP2=-263.5437103\MP3=
-263.563265\MP4D=-263.5850295\MP4DQ=-263.5622262\MP4SDTQ=-263.6129194\
MP5=-263.603644\PUHF=-262.7136528\PMP2-0=-263.5437103\PMP3-0=-263.5632
65\S2=0.\S2-1=0.\S2A=0.\RMSD=3.522e-09\PG=C02V [C2(H1C1C1H1),SGV(C2H2N
2)]\\@
OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE
Job cpu time: 0 days 17 hours 10 minutes 21.7 seconds.
File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Nov 5 22:53:49 2020.
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