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Ec/output/CCSDT/pyrimidine_CCSDT.out

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Entering Gaussian System, Link 0=g09
Input=pyrimidine_CCSDT.inp
Output=pyrimidine_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145077/Gau-7825.inp" -scrdir="/mnt/beegfs/tmpdir/1145077/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7826.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
3-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
-----------------------------------
#p CCSD(T)/cc-pvdz pop=full unit=au
-----------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 21:04:44 2020, MaxMem= 0 cpu: 0.9
(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
Leave Link 101 at Tue Nov 3 21:04:45 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 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
Leave Link 202 at Tue Nov 3 21:04:46 2020, MaxMem= 33554432 cpu: 0.6
(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 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Nov 3 21:04:47 2020, MaxMem= 33554432 cpu: 0.3
(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
Leave Link 302 at Tue Nov 3 21:05:04 2020, MaxMem= 33554432 cpu: 16.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 21:05:06 2020, MaxMem= 33554432 cpu: 1.8
(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:
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.
Leave Link 401 at Tue Nov 3 21:05:19 2020, MaxMem= 33554432 cpu: 12.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=18895679.
IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 29567388
LenX= 29567388 LenY= 29554847
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= -262.561514674734
DIIS: error= 3.69D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.561514674734 IErMin= 1 ErrMin= 3.69D-02
ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-01 BMatP= 2.00D-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
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:
E= -262.699698759482 Delta-E= -0.138184084748 Rises=F Damp=F
DIIS: error= 9.00D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -262.699698759482 IErMin= 2 ErrMin= 9.00D-03
ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 2.00D-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
RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02
Cycle 3 Pass 1 IDiag 1:
E= -262.712289478188 Delta-E= -0.012590718706 Rises=F Damp=F
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= 1.33D-03 BMatP= 1.45D-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
RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02
Cycle 4 Pass 1 IDiag 1:
E= -262.713573868679 Delta-E= -0.001284390491 Rises=F Damp=F
DIIS: error= 9.57D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -262.713573868679 IErMin= 4 ErrMin= 9.57D-04
ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.33D-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
RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03
Cycle 5 Pass 1 IDiag 1:
E= -262.713633844664 Delta-E= -0.000059975985 Rises=F Damp=F
DIIS: error= 3.29D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -262.713633844664 IErMin= 5 ErrMin= 3.29D-04
ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 4.40D-05
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
RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03
Cycle 6 Pass 1 IDiag 1:
E= -262.713648112063 Delta-E= -0.000014267399 Rises=F Damp=F
DIIS: error= 1.57D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.713648112063 IErMin= 6 ErrMin= 1.57D-04
ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.42D-06
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
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= -0.000003211773 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= 2.18D-07 BMatP= 1.07D-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
RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04
Cycle 8 Pass 1 IDiag 1:
E= -262.713652442766 Delta-E= -0.000001118930 Rises=F Damp=F
DIIS: error= 3.37D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -262.713652442766 IErMin= 8 ErrMin= 3.37D-05
ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 2.18D-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
RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04
Cycle 9 Pass 1 IDiag 1:
E= -262.713652785341 Delta-E= -0.000000342575 Rises=F Damp=F
DIIS: error= 4.56D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -262.713652785341 IErMin= 9 ErrMin= 4.56D-06
ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 8.87D-08
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
RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05
Cycle 10 Pass 1 IDiag 1:
E= -262.713652796078 Delta-E= -0.000000010736 Rises=F Damp=F
DIIS: error= 1.65D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -262.713652796078 IErMin=10 ErrMin= 1.65D-06
ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.89D-09
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
RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06
Cycle 11 Pass 1 IDiag 1:
E= -262.713652796600 Delta-E= -0.000000000522 Rises=F Damp=F
DIIS: error= 5.06D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -262.713652796600 IErMin=11 ErrMin= 5.06D-07
ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.50D-10
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
RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.22D-10 OVMax= 4.77D-06
Cycle 12 Pass 1 IDiag 1:
E= -262.713652796659 Delta-E= -0.000000000059 Rises=F Damp=F
DIIS: error= 6.87D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -262.713652796659 IErMin=12 ErrMin= 6.87D-08
ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 1.94D-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
RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-5.93D-11 OVMax= 6.38D-07
Cycle 13 Pass 1 IDiag 1:
E= -262.713652796660 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.00D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -262.713652796660 IErMin=13 ErrMin= 1.00D-08
ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 6.58D-13
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
RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-1.25D-12 OVMax= 1.34D-07
SCF Done: E(RHF) = -262.713652797 A.U. after 13 cycles
NFock= 13 Conv=0.35D-08 -V/T= 2.0011
KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02
Leave Link 502 at Tue Nov 3 21:07:56 2020, MaxMem= 33554432 cpu: 157.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
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
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
Leave Link 801 at Tue Nov 3 21:08:02 2020, MaxMem= 33554432 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 15 LenV= 33132203
LASXX= 1637046 LTotXX= 1637046 LenRXX= 3334125
LTotAB= 1697079 MaxLAS= 5308170 LenRXY= 0
NonZer= 4971171 LenScr= 7929856 LnRSAI= 5308170
LnScr1= 8650752 LExtra= 0 Total= 25222903
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 15.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4202471513D-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
E2 = -0.8300574918D+00 EUMP2 = -0.26354371028848D+03
Leave Link 804 at Tue Nov 3 21:13:55 2020, MaxMem= 33554432 cpu: 352.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using DD3R+UMP44R for 1st iteration, S=T.
Using DD4RQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=18840435.
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.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
MP4(R+Q)= 0.22803319D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.6410430D+00 conv= 1.00D-05.
RLE energy= -0.8266898038
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
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.82667611 E(Corr)= -263.54032890
NORM(A)= 0.11388137D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.5820325D-01 conv= 1.00D-05.
RLE energy= -0.8560177129
DE(Corr)= -0.85360572 E(CORR)= -263.56725851 Delta=-2.69D-02
NORM(A)= 0.11524150D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.6606879D-01 conv= 1.00D-05.
RLE energy= -0.8574312980
DE(Corr)= -0.85505574 E(CORR)= -263.56870854 Delta=-1.45D-03
NORM(A)= 0.11555704D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.6259304D-02 conv= 1.00D-05.
RLE energy= -0.8578208476
DE(Corr)= -0.85758093 E(CORR)= -263.57123373 Delta=-2.53D-03
NORM(A)= 0.11568937D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9540824D-02 conv= 1.00D-05.
RLE energy= -0.8580092480
DE(Corr)= -0.85792608 E(CORR)= -263.57157887 Delta=-3.45D-04
NORM(A)= 0.11573578D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.0911502D-03 conv= 1.00D-05.
RLE energy= -0.8579595456
DE(Corr)= -0.85797281 E(CORR)= -263.57162561 Delta=-4.67D-05
NORM(A)= 0.11573958D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.3859574D-03 conv= 1.00D-05.
RLE energy= -0.8579665047
DE(Corr)= -0.85797811 E(CORR)= -263.57163091 Delta=-5.30D-06
NORM(A)= 0.11574130D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0643871D-03 conv= 1.00D-05.
RLE energy= -0.8579720469
DE(Corr)= -0.85797357 E(CORR)= -263.57162637 Delta= 4.54D-06
NORM(A)= 0.11574184D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.9209678D-04 conv= 1.00D-05.
RLE energy= -0.8579748514
DE(Corr)= -0.85797519 E(CORR)= -263.57162798 Delta=-1.61D-06
NORM(A)= 0.11574203D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.5022388D-04 conv= 1.00D-05.
RLE energy= -0.8579755481
DE(Corr)= -0.85797533 E(CORR)= -263.57162812 Delta=-1.42D-07
NORM(A)= 0.11574215D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.4515048D-05 conv= 1.00D-05.
RLE energy= -0.8579760277
DE(Corr)= -0.85797591 E(CORR)= -263.57162871 Delta=-5.83D-07
NORM(A)= 0.11574222D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.3918825D-05 conv= 1.00D-05.
RLE energy= -0.8579762037
DE(Corr)= -0.85797611 E(CORR)= -263.57162890 Delta=-1.97D-07
NORM(A)= 0.11574227D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2929428D-05 conv= 1.00D-05.
RLE energy= -0.8579762737
DE(Corr)= -0.85797623 E(CORR)= -263.57162903 Delta=-1.26D-07
NORM(A)= 0.11574229D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.1044059D-06 conv= 1.00D-05.
RLE energy= -0.8579763066
DE(Corr)= -0.85797629 E(CORR)= -263.57162908 Delta=-5.47D-08
NORM(A)= 0.11574230D+01
CI/CC converged in 14 iterations to DelEn=-5.47D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05
Largest amplitude= 8.46D-02
IPart= 1 IA= 6 11.75% done.
IPart= 1 IA= 10 20.63% done.
IPart= 1 IA= 15 31.06% done.
IPart= 4 IA= 20 40.76% done.
IPart= 4 IA= 26 51.43% done.
IPart= 4 IA= 32 61.03% done.
IPart= 4 IA= 39 70.91% done.
IPart= 4 IA= 47 80.43% done.
IPart= 4 IA= 58 90.45% done.
Time for triples= 425.42 seconds.
T4(CCSD)= -0.39521425D-01
T5(CCSD)= 0.12723430D-02
CCSD(T)= -0.26360987817D+03
Discarding MO integrals.
Leave Link 913 at Wed Nov 4 04:05:17 2020, MaxMem= 33554432 cpu: 24681.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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
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
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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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98 3PY -0.00012 -0.00488 -0.00585 -0.00972 -0.01731
99 3PZ -0.00008 -0.00452 -0.00664 -0.00154 -0.00680
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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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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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89 3PZ -0.01555 0.00000 0.00851 0.00000 0.00000
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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
1 1 C 1S 0.00000 0.00000 0.00000 0.02505 0.00000
2 2S 0.00000 0.00000 0.00000 -0.03591 0.00000
3 3S 0.00000 0.00000 0.00000 -0.25922 0.00000
4 4PX -0.27551 0.00000 0.36668 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.04804
6 4PZ 0.00000 0.00000 0.00000 0.01306 0.00000
7 5PX -0.21506 0.00000 0.54094 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.06177
9 5PZ 0.00000 0.00000 0.00000 -0.00371 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00113 0.00000
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
15 2 C 1S 0.00000 0.00000 0.00000 0.04662 0.00000
16 2S 0.00000 0.00000 0.00000 -0.04286 0.00000
17 3S 0.00000 0.00000 0.00000 -0.97134 0.00000
18 4PX 0.36576 0.00000 0.29260 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.02560
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
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
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
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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
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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
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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
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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
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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
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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
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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
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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
94 3PZ 0.00000 0.00000 0.00000 0.05617 0.00000
95 9 H 1S 0.00000 0.00000 -0.75765 0.37252 0.00000
96 2S 0.00000 0.00000 -0.94162 0.40483 0.00000
97 3PX -0.10228 -0.06111 0.00000 0.00000 0.11086
98 3PY 0.00000 0.00000 -0.03001 0.01347 0.00000
99 3PZ 0.00000 0.00000 -0.06964 -0.06801 0.00000
100 10 H 1S 0.00000 0.00000 0.75765 0.37252 0.00000
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
1 1 C 1S 0.00000 0.00967 0.00000 0.00000 0.00000
2 2S 0.00000 0.17092 0.00000 0.00000 0.00000
3 3S 0.00000 -4.02369 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.07954 0.00000
5 4PY 0.00000 0.00000 0.41846 0.00000 0.00000
6 4PZ 0.00000 -0.12188 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.12031 0.00000
8 5PY 0.00000 0.00000 2.63933 0.00000 0.00000
9 5PZ 0.00000 -0.14488 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.09177 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01099 0.00000
12 6D-1 0.00000 0.00000 0.31129 0.00000 0.00000
13 6D+2 0.00000 0.25446 0.00000 0.00000 0.00000
14 6D-2 0.30941 0.00000 0.00000 0.00000 0.73936
15 2 C 1S 0.00000 0.03855 0.00000 0.00000 0.00000
16 2S 0.00000 0.82536 0.00000 0.00000 0.00000
17 3S 0.00000 -3.88844 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.18364 0.00000
19 4PY 0.00000 0.00000 0.07721 0.00000 0.00000
20 4PZ 0.00000 -0.23995 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.43599 0.00000
22 5PY 0.00000 0.00000 -1.65098 0.00000 0.00000
23 5PZ 0.00000 4.76792 0.00000 0.00000 0.00000
24 6D 0 0.00000 -0.12329 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.27178 0.00000
26 6D-1 0.00000 0.00000 0.01427 0.00000 0.00000
27 6D+2 0.00000 -0.03680 0.00000 0.00000 0.00000
28 6D-2 -0.03574 0.00000 0.00000 0.00000 -0.39819
29 3 C 1S 0.00000 -0.02249 -0.01857 0.00000 0.00000
30 2S 0.00000 -0.16279 -0.41526 0.00000 0.00000
31 3S 0.00000 4.46209 -0.45505 0.00000 0.00000
32 4PX 0.12447 0.00000 0.00000 0.00484 0.07610
33 4PY 0.00000 -0.05712 0.11919 0.00000 0.00000
34 4PZ 0.00000 -0.05441 0.07962 0.00000 0.00000
35 5PX -0.31922 0.00000 0.00000 -0.35867 0.26396
36 5PY 0.00000 -1.43411 -1.87752 0.00000 0.00000
37 5PZ 0.00000 -1.79318 1.78522 0.00000 0.00000
38 6D 0 0.00000 0.04431 -0.36800 0.00000 0.00000
39 6D+1 0.30481 0.00000 0.00000 0.49871 -0.25006
40 6D-1 0.00000 -0.12505 -0.02997 0.00000 0.00000
41 6D+2 0.00000 -0.17863 -0.03513 0.00000 0.00000
42 6D-2 0.33824 0.00000 0.00000 0.01130 -0.13034
43 4 C 1S 0.00000 -0.02249 0.01857 0.00000 0.00000
44 2S 0.00000 -0.16279 0.41526 0.00000 0.00000
45 3S 0.00000 4.46209 0.45505 0.00000 0.00000
46 4PX -0.12447 0.00000 0.00000 0.00484 -0.07610
47 4PY 0.00000 0.05712 0.11919 0.00000 0.00000
48 4PZ 0.00000 -0.05441 -0.07962 0.00000 0.00000
49 5PX 0.31922 0.00000 0.00000 -0.35867 -0.26396
50 5PY 0.00000 1.43411 -1.87752 0.00000 0.00000
51 5PZ 0.00000 -1.79318 -1.78522 0.00000 0.00000
52 6D 0 0.00000 0.04431 0.36800 0.00000 0.00000
53 6D+1 -0.30481 0.00000 0.00000 0.49871 0.25006
54 6D-1 0.00000 0.12505 -0.02997 0.00000 0.00000
55 6D+2 0.00000 -0.17863 0.03513 0.00000 0.00000
56 6D-2 0.33824 0.00000 0.00000 -0.01130 -0.13034
57 5 N 1S 0.00000 0.00850 0.00875 0.00000 0.00000
58 2S 0.00000 -0.16542 -0.23967 0.00000 0.00000
59 3S 0.00000 -0.52323 0.14237 0.00000 0.00000
60 4PX -0.00177 0.00000 0.00000 0.04157 -0.19815
61 4PY 0.00000 0.32576 -0.05380 0.00000 0.00000
62 4PZ 0.00000 0.03053 -0.33266 0.00000 0.00000
63 5PX 0.10499 0.00000 0.00000 0.35212 -0.30729
64 5PY 0.00000 -1.34228 1.38786 0.00000 0.00000
65 5PZ 0.00000 -1.64134 2.38601 0.00000 0.00000
66 6D 0 0.00000 -0.03117 -0.05090 0.00000 0.00000
67 6D+1 -0.11358 0.00000 0.00000 -0.16062 -0.01383
68 6D-1 0.00000 0.03091 0.03254 0.00000 0.00000
69 6D+2 0.00000 0.02360 -0.00044 0.00000 0.00000
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
74 4PX 0.00177 0.00000 0.00000 0.04157 0.19815
75 4PY 0.00000 -0.32576 -0.05380 0.00000 0.00000
76 4PZ 0.00000 0.03053 0.33266 0.00000 0.00000
77 5PX -0.10499 0.00000 0.00000 0.35212 0.30729
78 5PY 0.00000 1.34228 1.38786 0.00000 0.00000
79 5PZ 0.00000 -1.64134 -2.38601 0.00000 0.00000
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
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
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
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
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
3 3S -0.16606 0.07226 -2.44596 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.02079
5 4PY 0.00000 0.00000 0.00000 -0.18379 0.00000
6 4PZ -0.21238 -0.23281 -0.22150 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.07251
8 5PY 0.00000 0.00000 0.00000 -0.82219 0.00000
9 5PZ -0.74225 2.89166 -0.87757 0.00000 0.00000
10 6D 0 0.41151 0.00522 0.03887 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.07595
12 6D-1 0.00000 0.00000 0.00000 -0.31765 0.00000
13 6D+2 0.02305 0.25635 0.63475 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.06326 -0.05518 -0.01581 0.00000 0.00000
16 2S -0.54459 -0.48758 0.05707 0.00000 0.00000
17 3S 4.24057 6.25461 2.51207 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.24827
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30 2S -0.15968 0.63894 0.31555 0.18507 0.00000
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58 2S -0.16531 0.18090 -0.72957 -1.07256 0.00000
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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
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
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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
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
97 3PX 0.00000 0.00000 0.00000 0.00000 0.38544
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
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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
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8 5PY -0.06019 -1.88326 0.00000 0.00000 0.11233
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12 6D-1 0.14279 -0.50757 0.00000 0.00000 0.07657
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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
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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
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33 4PY 0.07201 0.16919 0.03177 0.00000 0.24008
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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
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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
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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
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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
99 3PZ -0.29345 -0.18693 0.51483 0.00000 0.12275
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
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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
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
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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
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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
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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
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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
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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
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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
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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
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31 3S 0.00000 -0.68682 -1.79671 3.30204 -3.76110
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39 6D+1 -0.36262 0.00000 0.00000 0.00000 0.00000
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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
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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
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56 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000
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58 2S 0.00000 -0.39839 0.55776 0.21903 0.00163
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61 4PY 0.00000 0.21235 0.09015 -0.23538 0.08995
62 4PZ 0.00000 0.29196 0.34388 0.03382 0.14252
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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
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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
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.06060
2 2S -0.11635 0.32444
3 3S -0.09267 0.18821 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 0.00403 0.00099 -0.02329 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.18341 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.03280
9 5PZ -0.00144 0.00828 0.00401 0.00000 0.00000
10 6D 0 -0.00057 0.00328 0.00078 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01958 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.04006
13 6D+2 0.00425 -0.01209 -0.00598 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00313 0.00797 0.00963 0.00000 0.00000
16 2S 0.00864 -0.01841 -0.01817 0.00000 0.00000
17 3S -0.03085 0.03220 0.01295 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.11992 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.02909
20 4PZ -0.00770 0.01929 0.02950 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.11912 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.04293
23 5PZ 0.02274 -0.03152 -0.01029 0.00000 0.00000
24 6D 0 0.00105 -0.00285 -0.00339 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00299 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00364
27 6D+2 0.00169 -0.00325 -0.00212 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00330 0.00655 0.01508 0.00000 0.01088
30 2S 0.00589 -0.01216 -0.02486 0.00000 -0.02562
31 3S 0.03610 -0.05682 -0.03393 0.00000 -0.01776
32 4PX 0.00000 0.00000 0.00000 -0.00729 0.00000
33 4PY -0.00458 0.01415 0.02809 0.00000 0.01337
34 4PZ -0.01246 0.03115 0.04780 0.00000 0.04635
35 5PX 0.00000 0.00000 0.00000 -0.01475 0.00000
36 5PY -0.02594 0.04296 0.03056 0.00000 0.02352
37 5PZ -0.01570 0.03298 0.02593 0.00000 0.04735
38 6D 0 0.00160 -0.00339 -0.00538 0.00000 -0.00274
39 6D+1 0.00000 0.00000 0.00000 -0.01947 0.00000
40 6D-1 -0.00505 0.01239 0.00745 0.00000 0.01865
41 6D+2 -0.00060 0.00042 0.00024 0.00000 -0.00134
42 6D-2 0.00000 0.00000 0.00000 0.00522 0.00000
43 4 C 1S -0.00330 0.00655 0.01508 0.00000 -0.01088
44 2S 0.00589 -0.01216 -0.02486 0.00000 0.02562
45 3S 0.03610 -0.05682 -0.03393 0.00000 0.01776
46 4PX 0.00000 0.00000 0.00000 -0.00729 0.00000
47 4PY 0.00458 -0.01415 -0.02809 0.00000 0.01337
48 4PZ -0.01246 0.03115 0.04780 0.00000 -0.04635
49 5PX 0.00000 0.00000 0.00000 -0.01475 0.00000
50 5PY 0.02594 -0.04296 -0.03056 0.00000 0.02352
51 5PZ -0.01570 0.03298 0.02593 0.00000 -0.04735
52 6D 0 0.00160 -0.00339 -0.00538 0.00000 0.00274
53 6D+1 0.00000 0.00000 0.00000 -0.01947 0.00000
54 6D-1 0.00505 -0.01239 -0.00745 0.00000 0.01865
55 6D+2 -0.00060 0.00042 0.00024 0.00000 0.00134
56 6D-2 0.00000 0.00000 0.00000 -0.00522 0.00000
57 5 N 1S 0.01270 -0.02018 0.00810 0.00000 -0.05156
58 2S -0.02117 0.03316 -0.01143 0.00000 0.10103
59 3S -0.01876 0.00868 -0.02475 0.00000 0.09970
60 4PX 0.00000 0.00000 0.00000 0.20597 0.00000
61 4PY 0.07224 -0.16661 -0.08938 0.00000 -0.26369
62 4PZ 0.02936 -0.05882 -0.05900 0.00000 -0.12370
63 5PX 0.00000 0.00000 0.00000 0.14772 0.00000
64 5PY 0.04416 -0.09507 -0.05080 0.00000 -0.16885
65 5PZ -0.00039 0.00391 -0.00896 0.00000 -0.04211
66 6D 0 0.00294 -0.00747 -0.00584 0.00000 -0.00799
67 6D+1 0.00000 0.00000 0.00000 -0.00099 0.00000
68 6D-1 -0.00392 0.00758 0.00588 0.00000 0.01024
69 6D+2 0.00665 -0.01334 -0.00698 0.00000 -0.01420
70 6D-2 0.00000 0.00000 0.00000 -0.01835 0.00000
71 6 N 1S 0.01270 -0.02018 0.00810 0.00000 0.05156
72 2S -0.02117 0.03316 -0.01143 0.00000 -0.10103
73 3S -0.01876 0.00868 -0.02475 0.00000 -0.09970
74 4PX 0.00000 0.00000 0.00000 0.20597 0.00000
75 4PY -0.07224 0.16661 0.08938 0.00000 -0.26369
76 4PZ 0.02936 -0.05882 -0.05900 0.00000 0.12370
77 5PX 0.00000 0.00000 0.00000 0.14772 0.00000
78 5PY -0.04416 0.09507 0.05080 0.00000 -0.16885
79 5PZ -0.00039 0.00391 -0.00896 0.00000 0.04211
80 6D 0 0.00294 -0.00747 -0.00584 0.00000 0.00799
81 6D+1 0.00000 0.00000 0.00000 -0.00099 0.00000
82 6D-1 0.00392 -0.00758 -0.00588 0.00000 0.01024
83 6D+2 0.00665 -0.01334 -0.00698 0.00000 0.01420
84 6D-2 0.00000 0.00000 0.00000 0.01835 0.00000
85 7 H 1S -0.08527 0.17629 0.11832 0.00000 0.00000
86 2S -0.01305 0.03160 0.02158 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00852 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00912
89 3PZ -0.01055 0.02019 0.01317 0.00000 0.00000
90 8 H 1S -0.00383 0.00913 0.01293 0.00000 0.00000
91 2S -0.00932 0.01648 0.00924 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 -0.00482 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00121
94 3PZ -0.00013 -0.00015 -0.00089 0.00000 0.00000
95 9 H 1S -0.00856 0.02595 0.03031 0.00000 0.04118
96 2S 0.00189 0.00211 0.00661 0.00000 0.02249
97 3PX 0.00000 0.00000 0.00000 -0.00057 0.00000
98 3PY 0.00030 -0.00039 -0.00106 0.00000 0.00064
99 3PZ 0.00042 -0.00111 -0.00050 0.00000 -0.00158
100 10 H 1S -0.00856 0.02595 0.03031 0.00000 -0.04118
101 2S 0.00189 0.00211 0.00661 0.00000 -0.02249
102 3PX 0.00000 0.00000 0.00000 -0.00057 0.00000
103 3PY -0.00030 0.00039 0.00106 0.00000 0.00064
104 3PZ 0.00042 -0.00111 -0.00050 0.00000 0.00158
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 0.15235 0.00000 0.00000 0.06778
10 6D 0 -0.01843 0.00000 0.00000 -0.01245 0.00535
11 6D+1 0.00000 0.01277 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00003 0.00000 0.00000
13 6D+2 -0.02197 0.00000 0.00000 -0.01170 0.00366
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00897 0.00000 0.00000 0.00581 0.00178
16 2S -0.01667 0.00000 0.00000 -0.00829 -0.00393
17 3S -0.02797 0.00000 0.00000 -0.00242 -0.00597
18 4PX 0.00000 -0.11143 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00755 0.00000 0.00000
20 4PZ 0.02376 0.00000 0.00000 0.01765 0.00153
21 5PX 0.00000 -0.10304 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.01211 0.00000 0.00000
23 5PZ 0.00791 0.00000 0.00000 0.00677 -0.00134
24 6D 0 -0.00455 0.00000 0.00000 -0.00303 0.00138
25 6D+1 0.00000 0.00385 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00099 0.00000 0.00000
27 6D+2 -0.00290 0.00000 0.00000 -0.00079 0.00050
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00976 0.00000 0.00153 0.02130 -0.00312
30 2S -0.02699 0.00000 -0.00767 -0.04030 0.00807
31 3S -0.04171 0.00000 -0.00862 -0.02879 0.00190
32 4PX 0.00000 -0.02617 0.00000 0.00000 0.00000
33 4PY 0.01040 0.00000 0.00903 0.00691 -0.00255
34 4PZ 0.03929 0.00000 0.02788 0.04387 -0.01869
35 5PX 0.00000 -0.02301 0.00000 0.00000 0.00000
36 5PY 0.00857 0.00000 0.00683 0.00602 -0.00083
37 5PZ 0.03421 0.00000 0.00264 0.01703 -0.00360
38 6D 0 0.00115 0.00000 -0.00158 -0.00213 0.00090
39 6D+1 0.00000 -0.01362 0.00000 0.00000 0.00000
40 6D-1 0.01508 0.00000 -0.00063 0.00427 0.00108
41 6D+2 -0.00201 0.00000 -0.00035 -0.00046 0.00018
42 6D-2 0.00000 0.00552 0.00000 0.00000 0.00000
43 4 C 1S 0.00976 0.00000 -0.00153 0.02130 -0.00312
44 2S -0.02699 0.00000 0.00767 -0.04030 0.00807
45 3S -0.04171 0.00000 0.00862 -0.02879 0.00190
46 4PX 0.00000 -0.02617 0.00000 0.00000 0.00000
47 4PY -0.01040 0.00000 0.00903 -0.00691 0.00255
48 4PZ 0.03929 0.00000 -0.02788 0.04387 -0.01869
49 5PX 0.00000 -0.02301 0.00000 0.00000 0.00000
50 5PY -0.00857 0.00000 0.00683 -0.00602 0.00083
51 5PZ 0.03421 0.00000 -0.00264 0.01703 -0.00360
52 6D 0 0.00115 0.00000 0.00158 -0.00213 0.00090
53 6D+1 0.00000 -0.01362 0.00000 0.00000 0.00000
54 6D-1 -0.01508 0.00000 -0.00063 -0.00427 -0.00108
55 6D+2 -0.00201 0.00000 0.00035 -0.00046 0.00018
56 6D-2 0.00000 -0.00552 0.00000 0.00000 0.00000
57 5 N 1S -0.02935 0.00000 -0.00693 -0.00773 0.00782
58 2S 0.05915 0.00000 0.02001 0.02301 -0.01614
59 3S 0.05465 0.00000 0.02145 0.02647 -0.02148
60 4PX 0.00000 0.13423 0.00000 0.00000 0.00000
61 4PY -0.15964 0.00000 0.00904 -0.04552 -0.01209
62 4PZ -0.05170 0.00000 -0.04335 -0.06703 0.03052
63 5PX 0.00000 0.09795 0.00000 0.00000 0.00000
64 5PY -0.07264 0.00000 0.01209 -0.01178 -0.01338
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57 5 N 1S -0.00240 -0.00067 0.00000 -0.00184 -0.00069
58 2S 0.00678 0.00153 0.00000 0.00347 0.00124
59 3S 0.00665 0.00265 0.00000 0.00733 0.00100
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62 4PZ -0.02467 0.00274 0.00000 -0.00042 0.00188
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69 6D+2 0.00015 0.00001 0.00000 0.00018 -0.00001
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73 3S -0.04016 0.02307 0.00000 0.01335 0.00685
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76 4PZ -0.04867 0.02870 0.00000 -0.00987 0.00513
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78 5PY 0.05489 -0.00111 0.00000 -0.03165 -0.00218
79 5PZ -0.01319 0.01407 0.00000 -0.01243 0.00251
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82 6D-1 -0.00301 0.00112 0.00000 0.00041 0.00007
83 6D+2 -0.00471 0.00019 0.00000 0.00224 0.00015
84 6D-2 0.00000 0.00000 -0.00199 0.00000 0.00000
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86 2S -0.00995 0.00125 0.00000 0.00173 0.00128
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88 3PY -0.00116 -0.00017 0.00000 0.00065 0.00001
89 3PZ 0.00005 -0.00023 0.00000 0.00028 0.00018
90 8 H 1S -0.00256 0.01574 0.00000 0.00853 0.00709
91 2S -0.00667 0.00773 0.00000 0.00046 0.00371
92 3PX 0.00000 0.00000 0.00044 0.00000 0.00000
93 3PY 0.00041 -0.00033 0.00000 -0.00056 -0.00003
94 3PZ -0.00118 -0.00065 0.00000 -0.00106 -0.00014
95 9 H 1S 0.00019 0.00136 0.00000 0.00113 0.00224
96 2S -0.00015 0.00023 0.00000 0.00140 0.00047
97 3PX 0.00000 0.00000 0.00052 0.00000 0.00000
98 3PY -0.00050 0.00013 0.00000 0.00016 -0.00003
99 3PZ 0.00077 -0.00032 0.00000 -0.00014 -0.00029
100 10 H 1S 0.08489 -0.01268 0.00000 -0.02036 -0.00834
101 2S 0.02710 -0.00548 0.00000 -0.00834 -0.00259
102 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000
103 3PY 0.00557 -0.00078 0.00000 -0.00033 -0.00076
104 3PZ -0.00189 -0.00056 0.00000 0.00095 0.00001
56 57 58 59 60
56 6D-2 0.00133
57 5 N 1S 0.00000 2.07730
58 2S 0.00000 -0.14967 0.38727
59 3S 0.00000 -0.20748 0.39867 0.42252
60 4PX -0.00163 0.00000 0.00000 0.00000 0.37945
61 4PY 0.00000 -0.03844 0.09475 0.13751 0.00000
62 4PZ 0.00000 0.02483 -0.05983 -0.10008 0.00000
63 5PX -0.00237 0.00000 0.00000 0.00000 0.28397
64 5PY 0.00000 -0.03563 0.10074 0.13318 0.00000
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68 6D-1 0.00000 -0.00300 0.00733 0.00865 0.00000
69 6D+2 0.00000 0.00042 -0.00074 0.00134 0.00000
70 6D-2 0.00027 0.00000 0.00000 0.00000 -0.02308
71 6 N 1S 0.00000 0.00075 -0.00123 -0.01438 0.00000
72 2S 0.00000 -0.00123 0.00312 0.02773 0.00000
73 3S 0.00000 -0.01438 0.02773 0.05961 0.00000
74 4PX 0.00242 0.00000 0.00000 0.00000 -0.02966
75 4PY 0.00000 0.01026 -0.01934 -0.04878 0.00000
76 4PZ 0.00000 0.00495 -0.00887 -0.02174 0.00000
77 5PX 0.00084 0.00000 0.00000 0.00000 -0.04076
78 5PY 0.00000 0.00444 -0.00868 -0.03081 0.00000
79 5PZ 0.00000 0.00515 -0.01329 -0.02849 0.00000
80 6D 0 0.00000 0.00195 -0.00334 -0.00279 0.00000
81 6D+1 0.00084 0.00000 0.00000 0.00000 -0.01003
82 6D-1 0.00000 -0.00087 0.00159 0.00162 0.00000
83 6D+2 0.00000 0.00022 -0.00017 0.00147 0.00000
84 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00643
85 7 H 1S 0.00000 0.01939 -0.04647 -0.06382 0.00000
86 2S 0.00000 0.00731 -0.01509 -0.01991 0.00000
87 3PX -0.00016 0.00000 0.00000 0.00000 0.00660
88 3PY 0.00000 -0.00160 0.00219 0.00190 0.00000
89 3PZ 0.00000 -0.00068 0.00047 -0.00033 0.00000
90 8 H 1S 0.00000 -0.00381 0.00732 0.01431 0.00000
91 2S 0.00000 -0.00084 -0.00180 -0.00623 0.00000
92 3PX 0.00073 0.00000 0.00000 0.00000 -0.00138
93 3PY 0.00000 -0.00062 0.00088 0.00051 0.00000
94 3PZ 0.00000 -0.00026 0.00030 -0.00106 0.00000
95 9 H 1S 0.00000 0.01749 -0.04196 -0.04878 0.00000
96 2S 0.00000 0.00867 -0.01674 -0.01756 0.00000
97 3PX 0.00042 0.00000 0.00000 0.00000 0.00634
98 3PY 0.00000 0.00003 0.00033 0.00033 0.00000
99 3PZ 0.00000 0.00180 -0.00228 -0.00130 0.00000
100 10 H 1S 0.00000 -0.00126 0.00141 0.00149 0.00000
101 2S 0.00000 0.00087 -0.00157 -0.00245 0.00000
102 3PX 0.00052 0.00000 0.00000 0.00000 -0.00388
103 3PY 0.00000 -0.00058 0.00081 0.00179 0.00000
104 3PZ 0.00000 0.00007 -0.00022 -0.00023 0.00000
61 62 63 64 65
61 4PY 0.56003
62 4PZ -0.08474 0.47310
63 5PX 0.00000 0.00000 0.21425
64 5PY 0.39036 -0.11977 0.00000 0.28627
65 5PZ -0.12338 0.27434 0.00000 -0.12243 0.17370
66 6D 0 0.01020 0.02679 0.00000 0.00311 0.01325
67 6D+1 0.00000 0.00000 0.01006 0.00000 0.00000
68 6D-1 0.00333 -0.02102 0.00000 0.00424 -0.01126
69 6D+2 0.02844 0.00122 0.00000 0.01845 -0.00315
70 6D-2 0.00000 0.00000 -0.01704 0.00000 0.00000
71 6 N 1S -0.01026 0.00495 0.00000 -0.00444 0.00515
72 2S 0.01934 -0.00887 0.00000 0.00868 -0.01329
73 3S 0.04878 -0.02174 0.00000 0.03081 -0.02849
74 4PX 0.00000 0.00000 -0.04076 0.00000 0.00000
75 4PY 0.10433 -0.00296 0.00000 0.09949 0.00367
76 4PZ 0.00296 0.00980 0.00000 -0.00671 0.01740
77 5PX 0.00000 0.00000 -0.04350 0.00000 0.00000
78 5PY 0.09949 0.00671 0.00000 0.08508 0.00503
79 5PZ -0.00367 0.01740 0.00000 -0.00503 0.02121
80 6D 0 0.00403 0.00313 0.00000 0.00047 0.00172
81 6D+1 0.00000 0.00000 -0.00870 0.00000 0.00000
82 6D-1 -0.00055 -0.00374 0.00000 -0.00016 -0.00178
83 6D+2 -0.00021 0.00018 0.00000 -0.00196 -0.00067
84 6D-2 0.00000 0.00000 0.00383 0.00000 0.00000
85 7 H 1S 0.01612 0.05734 0.00000 -0.01480 0.05141
86 2S 0.01184 0.02932 0.00000 -0.00139 0.02037
87 3PX 0.00000 0.00000 0.00472 0.00000 0.00000
88 3PY -0.00884 0.00110 0.00000 -0.00627 0.00142
89 3PZ 0.00084 -0.00216 0.00000 -0.00024 0.00029
90 8 H 1S -0.01770 0.04266 0.00000 -0.01678 0.03972
91 2S -0.02616 0.04509 0.00000 -0.02295 0.03510
92 3PX 0.00000 0.00000 -0.00154 0.00000 0.00000
93 3PY 0.00058 0.00101 0.00000 0.00089 0.00006
94 3PZ 0.00040 0.00078 0.00000 0.00007 -0.00045
95 9 H 1S -0.04777 -0.02837 0.00000 -0.04783 0.00499
96 2S -0.02404 -0.02079 0.00000 -0.02023 -0.00424
97 3PX 0.00000 0.00000 0.00454 0.00000 0.00000
98 3PY -0.00450 0.00334 0.00000 -0.00253 0.00182
99 3PZ 0.00379 -0.00783 0.00000 0.00405 -0.00529
100 10 H 1S 0.00685 0.00295 0.00000 0.01194 -0.00082
101 2S 0.00814 -0.00391 0.00000 0.01050 -0.00532
102 3PX 0.00000 0.00000 -0.00357 0.00000 0.00000
103 3PY -0.00058 0.00001 0.00000 -0.00057 -0.00012
104 3PZ -0.00147 -0.00073 0.00000 -0.00100 -0.00054
66 67 68 69 70
66 6D 0 0.00237
67 6D+1 0.00000 0.00109
68 6D-1 -0.00091 0.00000 0.00167
69 6D+2 0.00086 0.00000 -0.00019 0.00166
70 6D-2 0.00000 -0.00051 0.00000 0.00000 0.00162
71 6 N 1S 0.00195 0.00000 0.00087 0.00022 0.00000
72 2S -0.00334 0.00000 -0.00159 -0.00017 0.00000
73 3S -0.00279 0.00000 -0.00162 0.00147 0.00000
74 4PX 0.00000 -0.01003 0.00000 0.00000 -0.00643
75 4PY -0.00403 0.00000 -0.00055 0.00021 0.00000
76 4PZ 0.00313 0.00000 0.00374 0.00018 0.00000
77 5PX 0.00000 -0.00870 0.00000 0.00000 -0.00383
78 5PY -0.00047 0.00000 -0.00016 0.00196 0.00000
79 5PZ 0.00172 0.00000 0.00178 -0.00067 0.00000
80 6D 0 0.00067 0.00000 0.00015 0.00042 0.00000
81 6D+1 0.00000 -0.00027 0.00000 0.00000 0.00045
82 6D-1 -0.00015 0.00000 0.00035 -0.00006 0.00000
83 6D+2 0.00042 0.00000 0.00006 0.00034 0.00000
84 6D-2 0.00000 -0.00045 0.00000 0.00000 -0.00094
85 7 H 1S 0.01044 0.00000 0.00523 0.00211 0.00000
86 2S 0.00383 0.00000 0.00060 0.00134 0.00000
87 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00059
88 3PY 0.00000 0.00000 0.00004 -0.00041 0.00000
89 3PZ 0.00041 0.00000 0.00078 -0.00004 0.00000
90 8 H 1S -0.00043 0.00000 -0.00132 -0.00048 0.00000
91 2S 0.00103 0.00000 -0.00124 -0.00114 0.00000
92 3PX 0.00000 0.00039 0.00000 0.00000 0.00024
93 3PY 0.00010 0.00000 -0.00028 0.00005 0.00000
94 3PZ 0.00021 0.00000 0.00007 -0.00001 0.00000
95 9 H 1S 0.00066 0.00000 0.01151 -0.00349 0.00000
96 2S -0.00124 0.00000 0.00405 -0.00161 0.00000
97 3PX 0.00000 0.00056 0.00000 0.00000 -0.00023
98 3PY -0.00032 0.00000 -0.00074 -0.00015 0.00000
99 3PZ -0.00058 0.00000 -0.00016 0.00019 0.00000
100 10 H 1S -0.00065 0.00000 -0.00182 -0.00004 0.00000
101 2S -0.00068 0.00000 -0.00127 0.00027 0.00000
102 3PX 0.00000 -0.00003 0.00000 0.00000 0.00018
103 3PY 0.00003 0.00000 0.00002 -0.00001 0.00000
104 3PZ -0.00001 0.00000 -0.00001 -0.00003 0.00000
71 72 73 74 75
71 6 N 1S 2.07730
72 2S -0.14967 0.38727
73 3S -0.20748 0.39867 0.42252
74 4PX 0.00000 0.00000 0.00000 0.37945
75 4PY 0.03844 -0.09475 -0.13751 0.00000 0.56003
76 4PZ 0.02483 -0.05983 -0.10008 0.00000 0.08474
77 5PX 0.00000 0.00000 0.00000 0.28397 0.00000
78 5PY 0.03563 -0.10074 -0.13318 0.00000 0.39036
79 5PZ 0.02441 -0.06811 -0.09793 0.00000 0.12338
80 6D 0 -0.00184 0.00431 0.00290 0.00000 -0.01020
81 6D+1 0.00000 0.00000 0.00000 0.01362 0.00000
82 6D-1 0.00300 -0.00733 -0.00865 0.00000 0.00333
83 6D+2 0.00042 -0.00074 0.00134 0.00000 -0.02844
84 6D-2 0.00000 0.00000 0.00000 0.02308 0.00000
85 7 H 1S 0.01939 -0.04647 -0.06382 0.00000 -0.01612
86 2S 0.00731 -0.01509 -0.01991 0.00000 -0.01184
87 3PX 0.00000 0.00000 0.00000 0.00660 0.00000
88 3PY 0.00160 -0.00219 -0.00190 0.00000 -0.00884
89 3PZ -0.00068 0.00047 -0.00033 0.00000 -0.00084
90 8 H 1S -0.00381 0.00732 0.01431 0.00000 0.01770
91 2S -0.00084 -0.00180 -0.00623 0.00000 0.02616
92 3PX 0.00000 0.00000 0.00000 -0.00138 0.00000
93 3PY 0.00062 -0.00088 -0.00051 0.00000 0.00058
94 3PZ -0.00026 0.00030 -0.00106 0.00000 -0.00040
95 9 H 1S -0.00126 0.00141 0.00149 0.00000 -0.00685
96 2S 0.00087 -0.00157 -0.00245 0.00000 -0.00814
97 3PX 0.00000 0.00000 0.00000 -0.00388 0.00000
98 3PY 0.00058 -0.00081 -0.00179 0.00000 -0.00058
99 3PZ 0.00007 -0.00022 -0.00023 0.00000 0.00147
100 10 H 1S 0.01749 -0.04196 -0.04878 0.00000 0.04777
101 2S 0.00867 -0.01674 -0.01756 0.00000 0.02404
102 3PX 0.00000 0.00000 0.00000 0.00634 0.00000
103 3PY -0.00003 -0.00033 -0.00033 0.00000 -0.00450
104 3PZ 0.00180 -0.00228 -0.00130 0.00000 -0.00379
76 77 78 79 80
76 4PZ 0.47310
77 5PX 0.00000 0.21425
78 5PY 0.11977 0.00000 0.28627
79 5PZ 0.27434 0.00000 0.12243 0.17370
80 6D 0 0.02679 0.00000 -0.00311 0.01325 0.00237
81 6D+1 0.00000 0.01006 0.00000 0.00000 0.00000
82 6D-1 0.02102 0.00000 0.00424 0.01126 0.00091
83 6D+2 0.00122 0.00000 -0.01845 -0.00315 0.00086
84 6D-2 0.00000 0.01704 0.00000 0.00000 0.00000
85 7 H 1S 0.05734 0.00000 0.01480 0.05141 0.01044
86 2S 0.02932 0.00000 0.00139 0.02037 0.00383
87 3PX 0.00000 0.00472 0.00000 0.00000 0.00000
88 3PY -0.00110 0.00000 -0.00627 -0.00142 0.00000
89 3PZ -0.00216 0.00000 0.00024 0.00029 0.00041
90 8 H 1S 0.04266 0.00000 0.01678 0.03972 -0.00043
91 2S 0.04509 0.00000 0.02295 0.03510 0.00103
92 3PX 0.00000 -0.00154 0.00000 0.00000 0.00000
93 3PY -0.00101 0.00000 0.00089 -0.00006 -0.00010
94 3PZ 0.00078 0.00000 -0.00007 -0.00045 0.00021
95 9 H 1S 0.00295 0.00000 -0.01194 -0.00082 -0.00065
96 2S -0.00391 0.00000 -0.01050 -0.00532 -0.00068
97 3PX 0.00000 -0.00357 0.00000 0.00000 0.00000
98 3PY -0.00001 0.00000 -0.00057 0.00012 -0.00003
99 3PZ -0.00073 0.00000 0.00100 -0.00054 -0.00001
100 10 H 1S -0.02837 0.00000 0.04783 0.00499 0.00066
101 2S -0.02079 0.00000 0.02023 -0.00424 -0.00124
102 3PX 0.00000 0.00454 0.00000 0.00000 0.00000
103 3PY -0.00334 0.00000 -0.00253 -0.00182 0.00032
104 3PZ -0.00783 0.00000 -0.00405 -0.00529 -0.00058
81 82 83 84 85
81 6D+1 0.00109
82 6D-1 0.00000 0.00167
83 6D+2 0.00000 0.00019 0.00166
84 6D-2 0.00051 0.00000 0.00000 0.00162
85 7 H 1S 0.00000 -0.00523 0.00211 0.00000 0.39040
86 2S 0.00000 -0.00060 0.00134 0.00000 0.10596
87 3PX -0.00003 0.00000 0.00000 0.00059 0.00000
88 3PY 0.00000 0.00004 0.00041 0.00000 0.00000
89 3PZ 0.00000 -0.00078 -0.00004 0.00000 0.03130
90 8 H 1S 0.00000 0.00132 -0.00048 0.00000 0.01057
91 2S 0.00000 0.00124 -0.00114 0.00000 0.02109
92 3PX 0.00039 0.00000 0.00000 -0.00024 0.00000
93 3PY 0.00000 -0.00028 -0.00005 0.00000 0.00000
94 3PZ 0.00000 -0.00007 -0.00001 0.00000 0.00087
95 9 H 1S 0.00000 0.00182 -0.00004 0.00000 -0.01091
96 2S 0.00000 0.00127 0.00027 0.00000 -0.01866
97 3PX -0.00003 0.00000 0.00000 -0.00018 0.00000
98 3PY 0.00000 0.00002 0.00001 0.00000 -0.00029
99 3PZ 0.00000 0.00001 -0.00003 0.00000 -0.00108
100 10 H 1S 0.00000 -0.01151 -0.00349 0.00000 -0.01091
101 2S 0.00000 -0.00405 -0.00161 0.00000 -0.01866
102 3PX 0.00056 0.00000 0.00000 0.00023 0.00000
103 3PY 0.00000 -0.00074 0.00015 0.00000 0.00029
104 3PZ 0.00000 0.00016 0.00019 0.00000 -0.00108
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 0.00787 0.00000 0.00000 0.00281
90 8 H 1S 0.00838 0.00000 0.00000 0.00040 0.38153
91 2S 0.00925 0.00000 0.00000 0.00088 0.12880
92 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
94 3PZ 0.00016 0.00000 0.00000 0.00002 -0.03034
95 9 H 1S -0.01497 0.00000 0.00072 0.00058 -0.02399
96 2S -0.00872 0.00000 0.00045 -0.00102 -0.01957
97 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
98 3PY 0.00084 0.00000 0.00007 -0.00016 0.00174
99 3PZ -0.00012 0.00000 -0.00011 -0.00007 -0.00281
100 10 H 1S -0.01497 0.00000 -0.00072 0.00058 -0.02399
101 2S -0.00872 0.00000 -0.00045 -0.00102 -0.01957
102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
103 3PY -0.00084 0.00000 0.00007 0.00016 -0.00174
104 3PZ -0.00012 0.00000 0.00011 -0.00007 -0.00281
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 -0.00899 0.00000 0.00000 0.00273
95 9 H 1S -0.01752 0.00000 -0.00316 0.00074 0.38735
96 2S -0.00988 0.00000 -0.00159 0.00124 0.11552
97 3PX 0.00000 0.00025 0.00000 0.00000 0.00000
98 3PY 0.00191 0.00000 0.00002 0.00008 -0.02758
99 3PZ -0.00133 0.00000 0.00009 0.00012 -0.01378
100 10 H 1S -0.01752 0.00000 0.00316 0.00074 -0.01657
101 2S -0.00988 0.00000 0.00159 0.00124 -0.01041
102 3PX 0.00000 0.00025 0.00000 0.00000 0.00000
103 3PY -0.00191 0.00000 0.00002 -0.00008 0.00022
104 3PZ -0.00133 0.00000 -0.00009 0.00012 0.00092
96 97 98 99 100
96 2S 0.03793
97 3PX 0.00000 0.00030
98 3PY -0.00736 0.00000 0.00233
99 3PZ -0.00374 0.00000 0.00095 0.00076
100 10 H 1S -0.01041 0.00000 -0.00022 0.00092 0.38735
101 2S -0.00507 0.00000 -0.00008 0.00071 0.11552
102 3PX 0.00000 0.00005 0.00000 0.00000 0.00000
103 3PY 0.00008 0.00000 -0.00002 0.00002 0.02758
104 3PZ 0.00071 0.00000 -0.00002 0.00001 -0.01378
101 102 103 104
101 2S 0.03793
102 3PX 0.00000 0.00030
103 3PY 0.00736 0.00000 0.00233
104 3PZ -0.00374 0.00000 -0.00095 0.00076
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
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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:
1
1 1 C 1S 1.99857
2 2S 0.69196
3 3S 0.33313
4 4PX 0.47357
5 4PY 0.71552
6 4PZ 0.74395
7 5PX 0.35218
8 5PY 0.08020
9 5PZ 0.17442
10 6D 0 0.04301
11 6D+1 0.00856
12 6D-1 0.04341
13 6D+2 0.02678
14 6D-2 0.02757
15 2 C 1S 1.99869
16 2S 0.65890
17 3S 0.48866
18 4PX 0.56907
19 4PY 0.75194
20 4PZ 0.72591
21 5PX 0.48968
22 5PY 0.17618
23 5PZ 0.24040
24 6D 0 0.02022
25 6D+1 0.00630
26 6D-1 0.02425
27 6D+2 0.01218
28 6D-2 0.00965
29 3 C 1S 1.99863
30 2S 0.68631
31 3S 0.37580
32 4PX 0.46693
33 4PY 0.75871
34 4PZ 0.73120
35 5PX 0.36209
36 5PY 0.15126
37 5PZ 0.13838
38 6D 0 0.03258
39 6D+1 0.02113
40 6D-1 0.04528
41 6D+2 0.00873
42 6D-2 0.00929
43 4 C 1S 1.99863
44 2S 0.68631
45 3S 0.37580
46 4PX 0.46693
47 4PY 0.75871
48 4PZ 0.73120
49 5PX 0.36209
50 5PY 0.15126
51 5PZ 0.13838
52 6D 0 0.03258
53 6D+1 0.02113
54 6D-1 0.04528
55 6D+2 0.00873
56 6D-2 0.00929
57 5 N 1S 1.99893
58 2S 0.77739
59 3S 0.78315
60 4PX 0.61668
61 4PY 0.89011
62 4PZ 0.79409
63 5PX 0.53306
64 5PY 0.53652
65 5PZ 0.38932
66 6D 0 0.01515
67 6D+1 0.00629
68 6D-1 0.00982
69 6D+2 0.00803
70 6D-2 0.00671
71 6 N 1S 1.99893
72 2S 0.77739
73 3S 0.78315
74 4PX 0.61668
75 4PY 0.89011
76 4PZ 0.79409
77 5PX 0.53306
78 5PY 0.53652
79 5PZ 0.38932
80 6D 0 0.01515
81 6D+1 0.00629
82 6D-1 0.00982
83 6D+2 0.00803
84 6D-2 0.00671
85 7 H 1S 0.76688
86 2S 0.14861
87 3PX 0.00416
88 3PY 0.00220
89 3PZ 0.02380
90 8 H 1S 0.75706
91 2S 0.17660
92 3PX 0.00615
93 3PY 0.00359
94 3PZ 0.02287
95 9 H 1S 0.76336
96 2S 0.15568
97 3PX 0.00438
98 3PY 0.01979
99 3PZ 0.00683
100 10 H 1S 0.76336
101 2S 0.15568
102 3PX 0.00438
103 3PY 0.01979
104 3PZ 0.00683
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
Mulliken charges:
1
1 C 0.287152
2 C -0.172037
3 C 0.213685
4 C 0.213685
5 N -0.365243
6 N -0.365243
7 H 0.054356
8 H 0.033734
9 H 0.049956
10 H 0.049956
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.341508
2 C -0.138303
3 C 0.263641
4 C 0.263641
5 N -0.365243
6 N -0.365243
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
Total kinetic energy from orbitals= 2.624194631982D+02
Leave Link 601 at Wed Nov 4 04:05:30 2020, MaxMem= 33554432 cpu: 12.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4N2\LOOS\04-Nov-2020\0
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrimidine\\0,1\C,0,0.,0.,1.278
0600628\C,0,0.,0.,-1.3780350521\C,0,0.,1.1815075058,-0.6501968717\C,0,
0.,-1.1815075058,-0.6501968717\N,0,0.,1.1970739678,0.6859181325\N,0,0.
,-1.1970739678,0.6859181325\H,0,0.,0.,2.3589675151\H,0,0.,0.,-2.456022
2454\H,0,0.,2.1439579733,-1.1448841408\H,0,0.,-2.1439579733,-1.1448841
408\\Version=ES64L-G09RevD.01\State=1-A1\HF=-262.7136528\MP2=-263.5437
103\MP3=-263.563265\MP4D=-263.5850295\MP4DQ=-263.5622262\MP4SDQ=-263.5
705918\CCSD=-263.5716291\CCSD(T)=-263.6098782\RMSD=3.522e-09\PG=C02V [
C2(H1C1C1H1),SGV(C2H2N2)]\\@
KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN
THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT
MANY WOULD ENTER HER PORTALS.
-- DMITRI IVANOVICH MENDELEEV
"FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN,
AND CO. LONDON, 1891
Job cpu time: 0 days 7 hours 0 minutes 46.3 seconds.
File lengths (MBytes): RWF= 232 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Nov 4 04:05:30 2020.
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