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Ec/output/CCSDT/pyridazine_CCSDT.out

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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=pyridazine_CCSDT.inp
Output=pyridazine_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145075/Gau-6985.inp" -scrdir="/mnt/beegfs/tmpdir/1145075/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6986.
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 19:12:32 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
----------
pyridazine
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 1.30151 -2.31553
C 0. -1.30151 -2.31553
C 0. 2.49272 0.03513
C 0. -2.49272 0.03513
N 0. 1.26228 2.23105
N 0. -1.26228 2.23105
H 0. 4.52804 0.193
H 0. -4.52804 0.193
H 0. 2.39011 -4.03968
H 0. -2.39011 -4.03968
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 19:12:33 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 0.688729 -1.225325
2 6 0 0.000000 -0.688729 -1.225325
3 6 0 0.000000 1.319090 0.018592
4 6 0 0.000000 -1.319090 0.018592
5 7 0 0.000000 0.667971 1.180619
6 7 0 0.000000 -0.667971 1.180619
7 1 0 0.000000 2.396136 0.102130
8 1 0 0.000000 -2.396136 0.102130
9 1 0 0.000000 1.264794 -2.137705
10 1 0 0.000000 -1.264794 -2.137705
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.377457 0.000000
3 C 1.394520 2.361920 0.000000
4 C 2.361920 1.394520 2.638180 0.000000
5 N 2.406034 2.762101 1.332014 2.301895 0.000000
6 N 2.762101 2.406034 2.301895 1.332014 1.335942
7 H 2.162725 3.358352 1.080281 3.716166 2.037080
8 H 3.358352 2.162725 3.716166 1.080281 3.248368
9 H 1.079022 2.156082 2.156981 3.365424 3.371568
10 H 2.156082 1.079022 3.365424 2.156981 3.840164
6 7 8 9 10
6 N 0.000000
7 H 3.248368 0.000000
8 H 2.037080 4.792273 0.000000
9 H 3.840164 2.509342 4.291768 0.000000
10 H 3.371568 4.291768 2.509342 2.529589 0.000000
Stoichiometry C4H4N2
Framework group C2V[SGV(C4H4N2)]
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 0.688729 1.177152
2 6 0 0.000000 -0.688729 1.177152
3 6 0 0.000000 1.319090 -0.066765
4 6 0 0.000000 -1.319090 -0.066765
5 7 0 0.000000 0.667971 -1.228792
6 7 0 0.000000 -0.667971 -1.228792
7 1 0 0.000000 2.396136 -0.150303
8 1 0 0.000000 -2.396136 -0.150303
9 1 0 0.000000 1.264794 2.089532
10 1 0 0.000000 -1.264794 2.089532
---------------------------------------------------------------------
Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753
Leave Link 202 at Tue Nov 3 19:12:34 2020, MaxMem= 33554432 cpu: 0.5
(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 41 symmetry adapted cartesian basis functions of A1 symmetry.
There are 14 symmetry adapted cartesian basis functions of A2 symmetry.
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
There are 41 symmetry adapted cartesian basis functions of B2 symmetry.
There are 38 symmetry adapted basis functions of A1 symmetry.
There are 14 symmetry adapted basis functions of A2 symmetry.
There are 14 symmetry adapted basis functions of B1 symmetry.
There are 38 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 208.2702930851 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= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Nov 3 19:12:35 2020, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38
Leave Link 302 at Tue Nov 3 19:12:52 2020, MaxMem= 33554432 cpu: 16.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 19:12:54 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= -262.913586782164
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2)
(A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2)
(B2)
Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1)
(B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2)
(B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
(B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2)
(A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1)
(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
(B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1)
(B2) (B2) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Nov 3 19:13:07 2020, MaxMem= 33554432 cpu: 12.4
(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=18889410.
IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 29573657
LenX= 29573657 LenY= 29561116
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= -262.509732582657
DIIS: error= 5.33D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.509732582657 IErMin= 1 ErrMin= 5.33D-02
ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01
IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.484 Goal= None Shift= 0.000
GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01
Cycle 2 Pass 1 IDiag 1:
E= -262.650260297353 Delta-E= -0.140527714696 Rises=F Damp=F
DIIS: error= 1.11D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -262.650260297353 IErMin= 2 ErrMin= 1.11D-02
ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 2.01D-01
IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
Coeff-Com: 0.149D+00 0.851D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.132D+00 0.868D+00
Gap= 0.476 Goal= None Shift= 0.000
RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02
Cycle 3 Pass 1 IDiag 1:
E= -262.666076086124 Delta-E= -0.015815788771 Rises=F Damp=F
DIIS: error= 7.06D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.666076086124 IErMin= 3 ErrMin= 7.06D-03
ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-03 BMatP= 1.95D-02
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02
Coeff-Com: -0.126D-01 0.272D+00 0.740D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.117D-01 0.253D+00 0.759D+00
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02
Cycle 4 Pass 1 IDiag 1:
E= -262.669593976249 Delta-E= -0.003517890125 Rises=F Damp=F
DIIS: error= 1.97D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -262.669593976249 IErMin= 4 ErrMin= 1.97D-03
ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 3.67D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02
Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.102D-01 0.292D-01 0.236D+00 0.745D+00
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.41D-04 MaxDP=3.06D-03 DE=-3.52D-03 OVMax= 5.68D-03
Cycle 5 Pass 1 IDiag 1:
E= -262.669858855289 Delta-E= -0.000264879039 Rises=F Damp=F
DIIS: error= 3.93D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -262.669858855289 IErMin= 5 ErrMin= 3.93D-04
ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-06 BMatP= 2.63D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
Coeff-Com: -0.125D-03-0.175D-01-0.364D-01 0.580D-01 0.996D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.124D-03-0.175D-01-0.363D-01 0.578D-01 0.996D+00
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03
Cycle 6 Pass 1 IDiag 1:
E= -262.669871641348 Delta-E= -0.000012786059 Rises=F Damp=F
DIIS: error= 9.70D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.669871641348 IErMin= 6 ErrMin= 9.70D-05
ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 8.00D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01
Coeff: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04
Cycle 7 Pass 1 IDiag 1:
E= -262.669872996116 Delta-E= -0.000001354769 Rises=F Damp=F
DIIS: error= 4.87D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -262.669872996116 IErMin= 7 ErrMin= 4.87D-05
ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 3.81D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02
Coeff-Com: 0.105D+01
Coeff: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02
Coeff: 0.105D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04
Cycle 8 Pass 1 IDiag 1:
E= -262.669873292998 Delta-E= -0.000000296882 Rises=F Damp=F
DIIS: error= 3.61D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -262.669873292998 IErMin= 8 ErrMin= 3.61D-05
ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 6.19D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00
Coeff-Com: -0.538D-02 0.137D+01
Coeff: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00
Coeff: -0.538D-02 0.137D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04
Cycle 9 Pass 1 IDiag 1:
E= -262.669873434520 Delta-E= -0.000000141521 Rises=F Damp=F
DIIS: error= 7.78D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -262.669873434520 IErMin= 9 ErrMin= 7.78D-06
ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00
Coeff-Com: -0.710D-01-0.613D+00 0.154D+01
Coeff: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00
Coeff: -0.710D-01-0.613D+00 0.154D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04
Cycle 10 Pass 1 IDiag 1:
E= -262.669873445216 Delta-E= -0.000000010696 Rises=F Damp=F
DIIS: error= 1.01D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -262.669873445216 IErMin=10 ErrMin= 1.01D-06
ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01
Coeff-Com: 0.469D-01 0.156D+00-0.652D+00 0.149D+01
Coeff: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01
Coeff: 0.469D-01 0.156D+00-0.652D+00 0.149D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05
Cycle 11 Pass 1 IDiag 1:
E= -262.669873445636 Delta-E= -0.000000000420 Rises=F Damp=F
DIIS: error= 2.12D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -262.669873445636 IErMin=11 ErrMin= 2.12D-07
ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02
Coeff-Com: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01
Coeff: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02
Coeff: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.20D-10 OVMax= 2.40D-06
Cycle 12 Pass 1 IDiag 1:
E= -262.669873445655 Delta-E= -0.000000000018 Rises=F Damp=F
DIIS: error= 4.31D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -262.669873445655 IErMin=12 ErrMin= 4.31D-08
ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 5.94D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02
Coeff-Com: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01
Coeff: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02
Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.84D-11 OVMax= 4.36D-07
SCF Done: E(RHF) = -262.669873446 A.U. after 12 cycles
NFock= 12 Conv=0.97D-08 -V/T= 2.0011
KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02
Leave Link 502 at Tue Nov 3 19:15:37 2020, MaxMem= 33554432 cpu: 149.9
(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 1.16D-04
Largest core mixing into a valence orbital is 5.37D-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 19:15:43 2020, MaxMem= 33554432 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 15 LenV= 33133382
LASXX= 1636496 LTotXX= 1636496 LenRXX= 3331436
LTotAB= 1694940 MaxLAS= 4720170 LenRXY= 0
NonZer= 4967932 LenScr= 7929856 LnRSAI= 4720170
LnScr1= 7667712 LExtra= 0 Total= 23649174
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 = 0.4335011747D-01 E2= -0.1136422204D+00
alpha-beta T2 = 0.2208889627D+00 E2= -0.6114561398D+00
beta-beta T2 = 0.4335011747D-01 E2= -0.1136422204D+00
ANorm= 0.1143498665D+01
E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03
Leave Link 804 at Tue Nov 3 19:21:25 2020, MaxMem= 33554432 cpu: 341.6
(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=18834166.
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)= 0.24477376D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.7241677D+00 conv= 1.00D-05.
RLE energy= -0.8327479136
E3= -0.18535299D-01 EUMP3= -0.26352714933D+03
E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03
E4(SDQ)= -0.66965243D-02 UMP4(SDQ)= -0.26353384585D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.83270480 E(Corr)= -263.50257824
NORM(A)= 0.11411401D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.6591976D-01 conv= 1.00D-05.
RLE energy= -0.8631201749
DE(Corr)= -0.86080075 E(CORR)= -263.53067419 Delta=-2.81D-02
NORM(A)= 0.11550427D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7586107D-01 conv= 1.00D-05.
RLE energy= -0.8643324112
DE(Corr)= -0.86206685 E(CORR)= -263.53194030 Delta=-1.27D-03
NORM(A)= 0.11575942D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.4061773D-02 conv= 1.00D-05.
RLE energy= -0.8647299720
DE(Corr)= -0.86453575 E(CORR)= -263.53440919 Delta=-2.47D-03
NORM(A)= 0.11586320D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9968161D-02 conv= 1.00D-05.
RLE energy= -0.8649000242
DE(Corr)= -0.86483090 E(CORR)= -263.53470435 Delta=-2.95D-04
NORM(A)= 0.11589344D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.1766552D-03 conv= 1.00D-05.
RLE energy= -0.8648655006
DE(Corr)= -0.86487123 E(CORR)= -263.53474468 Delta=-4.03D-05
NORM(A)= 0.11589479D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.0354794D-03 conv= 1.00D-05.
RLE energy= -0.8648661974
DE(Corr)= -0.86487542 E(CORR)= -263.53474887 Delta=-4.19D-06
NORM(A)= 0.11589533D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.1267482D-04 conv= 1.00D-05.
RLE energy= -0.8648723148
DE(Corr)= -0.86487318 E(CORR)= -263.53474663 Delta= 2.24D-06
NORM(A)= 0.11589564D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.1570487D-04 conv= 1.00D-05.
RLE energy= -0.8648731072
DE(Corr)= -0.86487352 E(CORR)= -263.53474697 Delta=-3.43D-07
NORM(A)= 0.11589568D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.5575443D-04 conv= 1.00D-05.
RLE energy= -0.8648740728
DE(Corr)= -0.86487386 E(CORR)= -263.53474731 Delta=-3.40D-07
NORM(A)= 0.11589577D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.9433375D-05 conv= 1.00D-05.
RLE energy= -0.8648743310
DE(Corr)= -0.86487418 E(CORR)= -263.53474763 Delta=-3.19D-07
NORM(A)= 0.11589581D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.0025455D-05 conv= 1.00D-05.
RLE energy= -0.8648744252
DE(Corr)= -0.86487436 E(CORR)= -263.53474780 Delta=-1.73D-07
NORM(A)= 0.11589584D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9814064D-05 conv= 1.00D-05.
RLE energy= -0.8648744933
DE(Corr)= -0.86487446 E(CORR)= -263.53474791 Delta=-1.07D-07
NORM(A)= 0.11589586D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.0946644D-06 conv= 1.00D-05.
RLE energy= -0.8648745157
DE(Corr)= -0.86487450 E(CORR)= -263.53474795 Delta=-3.93D-08
NORM(A)= 0.11589587D+01
CI/CC converged in 14 iterations to DelEn=-3.93D-08 Conv= 1.00D-07 ErrA1= 9.09D-06 Conv= 1.00D-05
Largest amplitude= 9.18D-02
IPart= 1 IA= 6 11.75% done.
IPart= 1 IA= 10 20.63% done.
IPart= 1 IA= 15 31.06% done.
IPart= 1 IA= 20 40.76% done.
IPart= 1 IA= 26 51.43% done.
IPart= 1 IA= 32 61.03% done.
IPart= 1 IA= 39 70.91% done.
IPart= 1 IA= 47 80.43% done.
IPart= 1 IA= 58 90.45% done.
Time for triples= 403.70 seconds.
T4(CCSD)= -0.40260149D-01
T5(CCSD)= 0.10395845D-02
CCSD(T)= -0.26357396851D+03
Discarding MO integrals.
Leave Link 913 at Wed Nov 4 02:40:30 2020, MaxMem= 33554432 cpu: 26342.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2)
(A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1)
(A2)
Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1)
(B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1)
(A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1)
(B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1)
(B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2)
(A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1)
(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
(B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1)
(B2) (B2) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506
Alpha occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153
Alpha occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023
Alpha occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241
Alpha occ. eigenvalues -- -0.38244
Alpha virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400
Alpha virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228
Alpha virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544
Alpha virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767
Alpha virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639
Alpha virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580
Alpha virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690
Alpha virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467
Alpha virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497
Alpha virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247
Alpha virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792
Alpha virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270
Alpha virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264
Alpha virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698
Alpha virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459
Alpha virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512
Alpha virt. eigenvalues -- 3.31100 3.45932 3.91230
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (B2)--O (A1)--O (A1)--O
Eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506
1 1 C 1S 0.00000 0.00004 0.03148 0.03461 0.70419
2 2S -0.00008 0.00024 0.00057 0.00035 0.01275
3 3S -0.00065 -0.00405 -0.00218 0.00154 -0.00537
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00008 -0.00005 -0.00004 -0.00013 0.00005
6 4PZ 0.00016 0.00004 0.00007 0.00008 0.00001
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00075 0.00211 0.00330 0.00071 -0.00033
9 5PZ 0.00098 0.00161 -0.00025 -0.00039 0.00094
10 6D 0 -0.00014 -0.00013 -0.00019 -0.00019 0.00016
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.00003 -0.00005 0.00004 0.00006 0.00006
13 6D+2 -0.00010 -0.00003 0.00034 0.00011 -0.00015
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00004 -0.03148 0.03461 0.70419
16 2S -0.00008 -0.00024 -0.00057 0.00035 0.01275
17 3S -0.00065 0.00405 0.00218 0.00154 -0.00537
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00008 -0.00005 -0.00004 0.00013 -0.00005
20 4PZ 0.00016 -0.00004 -0.00007 0.00008 0.00001
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.00075 0.00211 0.00330 -0.00071 0.00033
23 5PZ 0.00098 -0.00161 0.00025 -0.00039 0.00094
24 6D 0 -0.00014 0.00013 0.00019 -0.00019 0.00016
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00003 -0.00005 0.00004 -0.00006 -0.00006
27 6D+2 -0.00010 0.00003 -0.00034 0.00011 -0.00015
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00003 0.00007 0.70445 0.70427 -0.03487
30 2S -0.00020 0.00015 0.01287 0.01255 -0.00092
31 3S 0.00322 0.00371 -0.00329 -0.00392 0.00236
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00014 -0.00007 -0.00021 -0.00008 0.00002
34 4PZ 0.00004 -0.00001 -0.00023 -0.00019 -0.00004
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00251 -0.00237 -0.00072 -0.00053 -0.00103
37 5PZ -0.00093 -0.00076 -0.00238 -0.00147 0.00090
38 6D 0 -0.00021 -0.00028 0.00040 0.00032 -0.00013
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00036 -0.00032 0.00001 0.00002 0.00004
41 6D+2 -0.00019 0.00003 -0.00041 -0.00050 0.00013
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00003 -0.00007 -0.70445 0.70427 -0.03487
44 2S -0.00020 -0.00015 -0.01287 0.01255 -0.00092
45 3S 0.00322 -0.00371 0.00329 -0.00392 0.00236
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00014 -0.00007 -0.00021 0.00008 -0.00002
48 4PZ 0.00004 0.00001 0.00023 -0.00019 -0.00004
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00251 -0.00237 -0.00072 0.00053 0.00103
51 5PZ -0.00093 0.00076 0.00238 -0.00147 0.00090
52 6D 0 -0.00021 0.00028 -0.00040 0.00032 -0.00013
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00036 -0.00032 0.00001 -0.00002 -0.00004
55 6D+2 -0.00019 -0.00003 0.00041 -0.00050 0.00013
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.70521 0.70526 -0.00017 -0.00019 0.00001
58 2S 0.01189 0.01185 0.00045 0.00028 -0.00001
59 3S -0.00531 -0.00740 -0.00179 -0.00121 -0.00016
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00086 -0.00076 0.00011 0.00000 -0.00001
62 4PZ 0.00146 0.00143 0.00011 0.00004 -0.00001
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00026 0.00099 -0.00124 -0.00053 0.00013
65 5PZ -0.00184 -0.00240 -0.00153 -0.00054 -0.00011
66 6D 0 0.00020 -0.00005 -0.00012 -0.00013 0.00004
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00005 0.00013 -0.00009 -0.00017 0.00001
69 6D+2 0.00012 -0.00048 0.00023 0.00013 -0.00004
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.70521 -0.70526 0.00017 -0.00019 0.00001
72 2S 0.01189 -0.01185 -0.00045 0.00028 -0.00001
73 3S -0.00531 0.00740 0.00179 -0.00121 -0.00016
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00086 -0.00076 0.00011 0.00000 0.00001
76 4PZ 0.00146 -0.00143 -0.00011 0.00004 -0.00001
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.00026 0.00099 -0.00124 0.00053 -0.00013
79 5PZ -0.00184 0.00240 0.00153 -0.00054 -0.00011
80 6D 0 0.00020 0.00005 0.00012 -0.00013 0.00004
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.00005 0.00013 -0.00009 0.00017 -0.00001
83 6D+2 0.00012 0.00048 -0.00023 0.00013 -0.00004
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00005 -0.00001 -0.00022 -0.00025 0.00008
86 2S 0.00074 0.00049 0.00084 0.00108 0.00037
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00013 0.00009 0.00036 0.00035 -0.00009
89 3PZ 0.00016 0.00012 0.00013 0.00011 0.00000
90 8 H 1S -0.00005 0.00001 0.00022 -0.00025 0.00008
91 2S 0.00074 -0.00049 -0.00084 0.00108 0.00037
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00013 0.00009 0.00036 -0.00035 0.00009
94 3PZ 0.00016 -0.00012 -0.00013 0.00011 0.00000
95 9 H 1S -0.00011 -0.00005 0.00001 -0.00006 -0.00027
96 2S -0.00039 -0.00064 -0.00034 0.00009 0.00078
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00005 -0.00010 -0.00013 -0.00006 0.00015
99 3PZ -0.00002 -0.00002 -0.00008 -0.00008 0.00024
100 10 H 1S -0.00011 0.00005 -0.00001 -0.00006 -0.00027
101 2S -0.00039 0.00064 0.00034 0.00009 0.00078
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00005 -0.00010 -0.00013 0.00006 -0.00015
104 3PZ -0.00002 0.00002 0.00008 -0.00008 0.00024
6 7 8 9 10
(B2)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153
1 1 C 1S 0.70461 -0.02924 -0.03925 -0.13545 -0.09761
2 2S 0.01331 0.05951 0.07537 0.26665 0.19763
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8 5PY 0.00203 -0.00794 -0.00486 -0.02190 0.03967
9 5PZ 0.00191 -0.01477 -0.01881 -0.01188 -0.03917
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15 2 C 1S -0.70461 -0.02924 0.03925 -0.13545 0.09761
16 2S -0.01331 0.05951 -0.07537 0.26665 -0.19763
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23 5PZ -0.00191 -0.01477 0.01881 -0.01188 0.03917
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30 2S -0.00075 0.12913 0.22973 0.11089 0.07587
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51 5PZ -0.00062 0.00555 -0.01229 0.02767 -0.04115
52 6D 0 0.00009 0.00810 -0.01645 0.00640 -0.00170
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55 6D+2 -0.00029 -0.00338 0.00335 -0.00278 0.00072
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58 2S 0.00011 0.27810 0.19964 -0.11279 -0.15773
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65 5PZ -0.00025 0.03666 0.04172 0.00453 -0.00799
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72 2S -0.00011 0.27810 -0.19964 -0.11279 0.15773
73 3S 0.00093 0.23807 -0.19729 -0.09920 0.16875
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88 3PY -0.00012 -0.00626 -0.01334 -0.00445 -0.00533
89 3PZ -0.00002 -0.00234 -0.00056 0.00340 0.00477
90 8 H 1S -0.00018 0.02516 -0.08347 0.03105 -0.04601
91 2S -0.00031 -0.00614 -0.01127 0.00030 -0.00398
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93 3PY -0.00012 0.00626 -0.01334 0.00445 -0.00533
94 3PZ 0.00002 -0.00234 0.00056 0.00340 -0.00477
95 9 H 1S -0.00057 0.01071 0.02793 0.08961 0.13586
96 2S 0.00015 0.00383 0.00647 0.00559 0.02345
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98 3PY 0.00027 -0.00049 0.00014 -0.00883 -0.00723
99 3PZ 0.00046 -0.00183 -0.00485 -0.01178 -0.01557
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101 2S -0.00015 0.00383 -0.00647 0.00559 -0.02345
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00027 0.00049 0.00014 0.00883 -0.00723
104 3PZ -0.00046 -0.00183 0.00485 -0.01178 0.01557
11 12 13 14 15
(A1)--O (A1)--O (A1)--O (B2)--O (B2)--O
Eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023
1 1 C 1S 0.05623 -0.00872 0.00742 0.05498 -0.00192
2 2S -0.11120 0.01087 -0.01602 -0.11184 -0.00173
3 3S -0.10957 0.02597 0.00824 -0.15938 -0.00394
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.11897 0.12598 0.20230 -0.06179 0.02006
6 4PZ -0.10267 0.20096 -0.18039 -0.10005 0.26362
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8 5PY 0.03702 0.04175 0.07241 -0.01064 0.03348
9 5PZ -0.00862 0.07288 -0.06876 -0.00847 0.09009
10 6D 0 0.01015 -0.00175 0.00874 -0.01158 -0.00798
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12 6D-1 -0.00343 -0.00474 -0.00645 -0.02182 0.02902
13 6D+2 0.00944 0.00039 0.00376 -0.00749 -0.00374
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.05623 -0.00872 0.00742 -0.05498 0.00192
16 2S -0.11120 0.01087 -0.01602 0.11184 0.00173
17 3S -0.10957 0.02597 0.00824 0.15938 0.00394
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.11897 -0.12598 -0.20230 -0.06179 0.02006
20 4PZ -0.10267 0.20096 -0.18039 0.10005 -0.26362
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22 5PY -0.03702 -0.04175 -0.07241 -0.01064 0.03348
23 5PZ -0.00862 0.07288 -0.06876 0.00847 -0.09009
24 6D 0 0.01015 -0.00175 0.00874 0.01158 0.00798
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26 6D-1 0.00343 0.00474 0.00645 -0.02182 0.02902
27 6D+2 0.00944 0.00039 0.00376 0.00749 0.00374
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29 3 C 1S -0.09885 -0.00774 -0.01867 -0.05210 0.03096
30 2S 0.20888 0.00851 0.03798 0.10781 -0.07437
31 3S 0.17396 0.03729 0.02129 0.12454 -0.07312
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.04431 0.20295 0.04409 0.21933 0.22946
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36 5PY -0.01661 0.06002 0.02334 0.06351 0.09161
37 5PZ 0.00580 -0.00223 0.06365 0.03451 -0.04850
38 6D 0 0.00898 0.00302 -0.00663 -0.02168 -0.00110
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41 6D+2 -0.00202 0.00619 -0.00077 -0.00937 0.00065
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47 4PY -0.04431 -0.20295 -0.04409 0.21933 0.22946
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50 5PY 0.01661 -0.06002 -0.02334 0.06351 0.09161
51 5PZ 0.00580 -0.00223 0.06365 -0.03451 0.04850
52 6D 0 0.00898 0.00302 -0.00663 0.02168 0.00110
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54 6D-1 -0.00514 -0.00267 0.01507 -0.01053 0.00664
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57 5 N 1S 0.02837 -0.02367 0.00824 0.04953 -0.01790
58 2S -0.06564 0.05464 -0.01603 -0.11268 0.04134
59 3S -0.07580 0.08329 -0.01564 -0.14910 0.06068
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62 4PZ 0.11831 -0.13676 -0.13925 -0.01683 -0.09682
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64 5PY 0.07637 0.02290 -0.09898 -0.00046 0.03135
65 5PZ 0.03699 -0.07185 -0.05390 0.00664 -0.05728
66 6D 0 0.01645 -0.01188 -0.01447 -0.00687 -0.01098
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68 6D-1 0.00818 0.01031 -0.00639 0.00240 0.00065
69 6D+2 0.01204 -0.00139 -0.01027 -0.00700 -0.00314
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71 6 N 1S 0.02837 -0.02367 0.00824 -0.04953 0.01790
72 2S -0.06564 0.05464 -0.01603 0.11268 -0.04134
73 3S -0.07580 0.08329 -0.01564 0.14910 -0.06068
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75 4PY -0.19973 -0.03012 0.23113 -0.03299 0.04371
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83 6D+2 0.01204 -0.00139 -0.01027 0.00700 0.00314
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85 7 H 1S 0.14395 0.15590 0.04543 0.24886 0.15116
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88 3PY -0.01650 -0.01446 -0.00449 -0.01876 -0.01036
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90 8 H 1S 0.14395 0.15590 0.04543 -0.24886 -0.15116
91 2S 0.02671 0.03721 0.00680 -0.07588 -0.04933
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93 3PY 0.01650 0.01446 0.00449 -0.01876 -0.01036
94 3PZ 0.00120 0.00123 0.00509 -0.00378 0.00118
95 9 H 1S -0.07947 0.18516 -0.04596 -0.17894 0.21108
96 2S -0.01730 0.04111 -0.01076 -0.06699 0.07975
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98 3PY 0.00809 -0.00808 0.00572 0.00663 -0.01159
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101 2S -0.01730 0.04111 -0.01076 0.06699 -0.07975
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103 3PY -0.00809 0.00808 -0.00572 0.00663 -0.01159
104 3PZ 0.00642 -0.01363 0.00104 -0.01123 0.00780
16 17 18 19 20
(A1)--O (B1)--O (A1)--O (B2)--O (B1)--O
Eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241
1 1 C 1S 0.01371 0.00000 -0.01106 0.01275 0.00000
2 2S -0.03325 0.00000 0.02270 -0.02996 0.00000
3 3S -0.03559 0.00000 0.06461 -0.01956 0.00000
4 4PX 0.00000 0.16110 0.00000 0.00000 0.31545
5 4PY 0.29028 0.00000 0.14974 -0.02785 0.00000
6 4PZ 0.09547 0.00000 -0.09050 0.11851 0.00000
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8 5PY 0.09687 0.00000 0.09394 -0.10018 0.00000
9 5PZ 0.04099 0.00000 -0.03332 0.09366 0.00000
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12 6D-1 0.00347 0.00000 0.00503 0.01628 0.00000
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19 4PY -0.29028 0.00000 -0.14974 -0.02785 0.00000
20 4PZ 0.09547 0.00000 -0.09050 -0.11851 0.00000
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22 5PY -0.09687 0.00000 -0.09394 -0.10018 0.00000
23 5PZ 0.04099 0.00000 -0.03332 -0.09366 0.00000
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72 2S -0.03950 0.00000 0.07337 0.15214 0.00000
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75 4PY 0.05817 0.00000 -0.29354 -0.06397 0.00000
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95 9 H 1S 0.19184 0.00000 0.02347 0.08387 0.00000
96 2S 0.07612 0.00000 0.00571 0.06371 0.00000
97 3PX 0.00000 0.00531 0.00000 0.00000 0.01155
98 3PY -0.00095 0.00000 0.00396 -0.00200 0.00000
99 3PZ -0.01352 0.00000 -0.00353 -0.00151 0.00000
100 10 H 1S 0.19184 0.00000 0.02347 -0.08387 0.00000
101 2S 0.07612 0.00000 0.00571 -0.06371 0.00000
102 3PX 0.00000 0.00531 0.00000 0.00000 0.01155
103 3PY 0.00095 0.00000 -0.00396 -0.00200 0.00000
104 3PZ -0.01352 0.00000 -0.00353 0.00151 0.00000
21 22 23 24 25
(A2)--O (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- -0.38244 0.09082 0.11722 0.17505 0.20815
1 1 C 1S 0.00000 0.00000 0.00000 0.04565 0.03475
2 2S 0.00000 0.00000 0.00000 -0.04306 -0.03614
3 3S 0.00000 0.00000 0.00000 -0.92645 -0.82203
4 4PX 0.14020 0.27972 -0.16003 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.07783 -0.05036
6 4PZ 0.00000 0.00000 0.00000 -0.13477 -0.09046
7 5PX 0.10446 0.52303 -0.28890 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.32794 -0.17110
9 5PZ 0.00000 0.00000 0.00000 -0.46596 -0.62477
10 6D 0 0.00000 0.00000 0.00000 -0.00045 -0.00557
11 6D+1 -0.01862 -0.00504 -0.02570 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00442 -0.00972
13 6D+2 0.00000 0.00000 0.00000 0.00746 0.00279
14 6D-2 0.01771 0.02343 0.02791 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.04565 -0.03475
16 2S 0.00000 0.00000 0.00000 -0.04306 0.03614
17 3S 0.00000 0.00000 0.00000 -0.92645 0.82203
18 4PX -0.14020 -0.27972 -0.16003 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.07783 -0.05036
20 4PZ 0.00000 0.00000 0.00000 -0.13477 0.09046
21 5PX -0.10446 -0.52303 -0.28890 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.32794 -0.17110
23 5PZ 0.00000 0.00000 0.00000 -0.46596 0.62477
24 6D 0 0.00000 0.00000 0.00000 -0.00045 0.00557
25 6D+1 0.01862 0.00504 -0.02570 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00442 -0.00972
27 6D+2 0.00000 0.00000 0.00000 0.00746 -0.00279
28 6D-2 0.01771 0.02343 -0.02791 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.02734 0.03260
30 2S 0.00000 0.00000 0.00000 -0.02481 -0.03098
31 3S 0.00000 0.00000 0.00000 -0.50989 -0.95002
32 4PX 0.32234 0.02995 0.32982 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.08787 -0.14409
34 4PZ 0.00000 0.00000 0.00000 -0.00733 0.03239
35 5PX 0.25069 -0.01407 0.55041 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.18754 -0.63641
37 5PZ 0.00000 0.00000 0.00000 0.05773 0.18040
38 6D 0 0.00000 0.00000 0.00000 -0.00943 -0.00132
39 6D+1 -0.00797 0.04562 -0.00046 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 -0.00394 0.00685
41 6D+2 0.00000 0.00000 0.00000 0.00292 0.00832
42 6D-2 -0.01661 0.00527 0.01059 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.02734 -0.03260
44 2S 0.00000 0.00000 0.00000 -0.02481 0.03098
45 3S 0.00000 0.00000 0.00000 -0.50989 0.95002
46 4PX -0.32234 -0.02995 0.32982 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.08787 -0.14409
48 4PZ 0.00000 0.00000 0.00000 -0.00733 -0.03239
49 5PX -0.25069 0.01407 0.55041 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.18754 -0.63641
51 5PZ 0.00000 0.00000 0.00000 0.05773 -0.18040
52 6D 0 0.00000 0.00000 0.00000 -0.00943 0.00132
53 6D+1 0.00797 -0.04562 -0.00046 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00394 0.00685
55 6D+2 0.00000 0.00000 0.00000 0.00292 -0.00832
56 6D-2 -0.01661 0.00527 -0.01059 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00731 -0.01094
58 2S 0.00000 0.00000 0.00000 -0.02284 0.02760
59 3S 0.00000 0.00000 0.00000 0.01208 0.03511
60 4PX 0.20561 -0.29332 -0.17155 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.01170 -0.04190
62 4PZ 0.00000 0.00000 0.00000 -0.03284 0.01292
63 5PX 0.15678 -0.35945 -0.26601 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.04751 0.09332
65 5PZ 0.00000 0.00000 0.00000 -0.04886 0.02044
66 6D 0 0.00000 0.00000 0.00000 0.00243 0.00684
67 6D+1 0.02117 -0.01062 0.00963 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.00175 -0.00269
69 6D+2 0.00000 0.00000 0.00000 0.00362 0.00831
70 6D-2 0.01277 -0.01046 0.02631 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00731 0.01094
72 2S 0.00000 0.00000 0.00000 -0.02284 -0.02760
73 3S 0.00000 0.00000 0.00000 0.01208 -0.03511
74 4PX -0.20561 0.29332 -0.17155 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.01170 -0.04190
76 4PZ 0.00000 0.00000 0.00000 -0.03284 -0.01292
77 5PX -0.15678 0.35945 -0.26601 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 -0.04751 0.09332
79 5PZ 0.00000 0.00000 0.00000 -0.04886 -0.02044
80 6D 0 0.00000 0.00000 0.00000 0.00243 -0.00684
81 6D+1 -0.02117 0.01062 0.00963 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00175 -0.00269
83 6D+2 0.00000 0.00000 0.00000 0.00362 -0.00831
84 6D-2 0.01277 -0.01046 -0.02631 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.01715 0.01042
86 2S 0.00000 0.00000 0.00000 0.61568 1.26271
87 3PX 0.01114 0.00340 0.01768 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 -0.00718 -0.01821
89 3PZ 0.00000 0.00000 0.00000 -0.00127 0.00317
90 8 H 1S 0.00000 0.00000 0.00000 0.01715 -0.01042
91 2S 0.00000 0.00000 0.00000 0.61568 -1.26271
92 3PX -0.01114 -0.00340 0.01768 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00718 -0.01821
94 3PZ 0.00000 0.00000 0.00000 -0.00127 -0.00317
95 9 H 1S 0.00000 0.00000 0.00000 0.03380 0.00219
96 2S 0.00000 0.00000 0.00000 1.28526 1.12041
97 3PX 0.00513 0.01395 -0.00934 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 -0.00748 -0.00866
99 3PZ 0.00000 0.00000 0.00000 -0.01287 -0.01347
100 10 H 1S 0.00000 0.00000 0.00000 0.03380 -0.00219
101 2S 0.00000 0.00000 0.00000 1.28526 -1.12041
102 3PX -0.00513 -0.01395 -0.00934 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00748 -0.00866
104 3PZ 0.00000 0.00000 0.00000 -0.01287 0.01347
26 27 28 29 30
(A1)--V (B2)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.23400 0.24561 0.32680 0.37408 0.39699
1 1 C 1S -0.02716 0.04531 0.00000 -0.05692 0.04107
2 2S 0.03635 -0.12737 0.00000 0.01023 -0.08989
3 3S 0.69345 0.38084 0.00000 2.46225 -0.58698
4 4PX 0.00000 0.00000 0.23689 0.00000 0.00000
5 4PY 0.05722 -0.02898 0.00000 -0.10243 0.08096
6 4PZ 0.04130 -0.07275 0.00000 -0.07347 0.06604
7 5PX 0.00000 0.00000 0.72416 0.00000 0.00000
8 5PY 0.51074 -0.84092 0.00000 -1.08018 -0.10329
9 5PZ 0.36009 -1.44955 0.00000 -0.96135 0.98727
10 6D 0 0.00091 -0.00002 0.00000 0.02535 0.01906
11 6D+1 0.00000 0.00000 0.01594 0.00000 0.00000
12 6D-1 0.01548 -0.01258 0.00000 -0.00193 0.00695
13 6D+2 -0.00176 -0.02154 0.00000 -0.01258 0.02849
14 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000
15 2 C 1S -0.02716 -0.04531 0.00000 0.05692 0.04107
16 2S 0.03635 0.12737 0.00000 -0.01023 -0.08989
17 3S 0.69345 -0.38084 0.00000 -2.46225 -0.58698
18 4PX 0.00000 0.00000 -0.23689 0.00000 0.00000
19 4PY -0.05722 -0.02898 0.00000 -0.10243 -0.08096
20 4PZ 0.04130 0.07275 0.00000 0.07347 0.06604
21 5PX 0.00000 0.00000 -0.72416 0.00000 0.00000
22 5PY -0.51074 -0.84092 0.00000 -1.08018 0.10329
23 5PZ 0.36009 1.44955 0.00000 0.96135 0.98727
24 6D 0 0.00091 0.00002 0.00000 -0.02535 0.01906
25 6D+1 0.00000 0.00000 -0.01594 0.00000 0.00000
26 6D-1 -0.01548 -0.01258 0.00000 -0.00193 -0.00695
27 6D+2 -0.00176 0.02154 0.00000 0.01258 0.02849
28 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000
29 3 C 1S 0.05896 -0.03260 0.00000 -0.01706 -0.06420
30 2S -0.07398 0.07804 0.00000 0.05056 0.00537
31 3S -1.02223 -0.22005 0.00000 -0.04402 2.08462
32 4PX 0.00000 0.00000 -0.24123 0.00000 0.00000
33 4PY -0.11925 0.09367 0.00000 -0.05948 -0.09942
34 4PZ -0.00663 0.02293 0.00000 -0.05197 0.04845
35 5PX 0.00000 0.00000 -0.67121 0.00000 0.00000
36 5PY -0.85870 1.25091 0.00000 0.07350 -1.19292
37 5PZ -0.07987 -0.07985 0.00000 -1.43428 -0.54476
38 6D 0 0.01005 -0.02011 0.00000 0.00587 0.00620
39 6D+1 0.00000 0.00000 -0.00709 0.00000 0.00000
40 6D-1 0.00489 0.00299 0.00000 -0.00959 0.00890
41 6D+2 0.01188 0.00891 0.00000 0.00874 -0.00778
42 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000
43 4 C 1S 0.05896 0.03260 0.00000 0.01706 -0.06420
44 2S -0.07398 -0.07804 0.00000 -0.05056 0.00537
45 3S -1.02223 0.22005 0.00000 0.04402 2.08462
46 4PX 0.00000 0.00000 0.24123 0.00000 0.00000
47 4PY 0.11925 0.09367 0.00000 -0.05948 0.09942
48 4PZ -0.00663 -0.02293 0.00000 0.05197 0.04845
49 5PX 0.00000 0.00000 0.67121 0.00000 0.00000
50 5PY 0.85870 1.25091 0.00000 0.07350 1.19292
51 5PZ -0.07987 0.07985 0.00000 1.43428 -0.54476
52 6D 0 0.01005 0.02011 0.00000 -0.00587 0.00620
53 6D+1 0.00000 0.00000 0.00709 0.00000 0.00000
54 6D-1 -0.00489 0.00299 0.00000 -0.00959 -0.00890
55 6D+2 0.01188 -0.00891 0.00000 -0.00874 -0.00778
56 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000
57 5 N 1S 0.00094 -0.00851 0.00000 0.07887 0.06690
58 2S 0.01766 -0.04352 0.00000 -0.10899 -0.06277
59 3S -0.13797 0.55648 0.00000 -1.21840 -1.45591
60 4PX 0.00000 0.00000 0.27737 0.00000 0.00000
61 4PY 0.02391 0.01298 0.00000 0.07951 -0.07999
62 4PZ 0.03741 -0.03578 0.00000 -0.09262 -0.09986
63 5PX 0.00000 0.00000 0.49904 0.00000 0.00000
64 5PY 0.08190 -0.10696 0.00000 -0.11675 -0.30765
65 5PZ -0.04106 0.15908 0.00000 -0.46793 -0.65925
66 6D 0 -0.00100 0.00009 0.00000 -0.02126 -0.01216
67 6D+1 0.00000 0.00000 0.00057 0.00000 0.00000
68 6D-1 -0.00855 0.00394 0.00000 -0.00755 -0.01594
69 6D+2 0.00243 -0.00885 0.00000 -0.01207 0.01730
70 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000
71 6 N 1S 0.00094 0.00851 0.00000 -0.07887 0.06690
72 2S 0.01766 0.04352 0.00000 0.10899 -0.06277
73 3S -0.13797 -0.55648 0.00000 1.21840 -1.45591
74 4PX 0.00000 0.00000 -0.27737 0.00000 0.00000
75 4PY -0.02391 0.01298 0.00000 0.07951 0.07999
76 4PZ 0.03741 0.03578 0.00000 0.09262 -0.09986
77 5PX 0.00000 0.00000 -0.49904 0.00000 0.00000
78 5PY -0.08190 -0.10696 0.00000 -0.11675 0.30765
79 5PZ -0.04106 -0.15908 0.00000 0.46793 -0.65925
80 6D 0 -0.00100 -0.00009 0.00000 0.02126 -0.01216
81 6D+1 0.00000 0.00000 -0.00057 0.00000 0.00000
82 6D-1 0.00855 0.00394 0.00000 -0.00755 0.01594
83 6D+2 0.00243 0.00885 0.00000 0.01207 0.01730
84 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000
85 7 H 1S 0.00960 -0.03511 0.00000 -0.02070 0.01299
86 2S 1.55228 -1.39828 0.00000 -0.08450 0.38801
87 3PX 0.00000 0.00000 -0.02219 0.00000 0.00000
88 3PY -0.01900 0.00563 0.00000 -0.00526 0.00537
89 3PZ 0.00285 0.00521 0.00000 -0.01228 -0.00336
90 8 H 1S 0.00960 0.03511 0.00000 0.02070 0.01299
91 2S 1.55228 1.39828 0.00000 0.08450 0.38801
92 3PX 0.00000 0.00000 0.02219 0.00000 0.00000
93 3PY 0.01900 0.00563 0.00000 -0.00526 -0.00537
94 3PZ 0.00285 -0.00521 0.00000 0.01228 -0.00336
95 9 H 1S 0.00802 0.02839 0.00000 0.03481 0.05327
96 2S -0.94578 1.77640 0.00000 0.76074 -0.51918
97 3PX 0.00000 0.00000 0.02203 0.00000 0.00000
98 3PY 0.01207 -0.00217 0.00000 -0.00972 -0.01734
99 3PZ 0.00913 -0.00673 0.00000 0.01808 0.02101
100 10 H 1S 0.00802 -0.02839 0.00000 -0.03481 0.05327
101 2S -0.94578 -1.77640 0.00000 -0.76074 -0.51918
102 3PX 0.00000 0.00000 -0.02203 0.00000 0.00000
103 3PY -0.01207 -0.00217 0.00000 -0.00972 0.01734
104 3PZ 0.00913 0.00673 0.00000 -0.01808 0.02101
31 32 33 34 35
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.44228 0.46959 0.59200 0.60837 0.63212
1 1 C 1S -0.03679 0.01669 -0.09737 -0.02227 0.03763
2 2S 0.00474 -0.01349 0.15363 -0.23213 -0.12651
3 3S 2.10134 -1.26062 3.77405 0.94322 -0.54285
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00329 0.16445 0.03138 -0.00508 -0.34765
6 4PZ -0.09158 -0.05468 -0.12280 0.15590 0.26790
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.85817 2.59884 -2.85359 0.47156 0.40101
9 5PZ -1.16763 -1.18455 -1.43211 -0.44879 0.21269
10 6D 0 0.02377 -0.01689 -0.01541 -0.11611 0.01916
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.05357 -0.01369 -0.00627 -0.13131 0.04046
13 6D+2 -0.01561 0.01241 -0.03043 0.07205 -0.02880
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.03679 -0.01669 0.09737 -0.02227 0.03763
16 2S 0.00474 0.01349 -0.15363 -0.23213 -0.12651
17 3S 2.10134 1.26062 -3.77405 0.94322 -0.54285
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00329 0.16445 0.03138 0.00508 0.34765
20 4PZ -0.09158 0.05468 0.12280 0.15590 0.26790
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.85817 2.59884 -2.85359 -0.47156 -0.40101
23 5PZ -1.16763 1.18455 1.43211 -0.44879 0.21269
24 6D 0 0.02377 0.01689 0.01541 -0.11611 0.01916
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.05357 -0.01369 -0.00627 0.13131 -0.04046
27 6D+2 -0.01561 -0.01241 0.03043 0.07205 -0.02880
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.02943 0.02167 0.07903 -0.01167 -0.04795
30 2S -0.06036 -0.02696 0.11085 -0.23416 -0.05105
31 3S -0.99036 -1.46432 -2.85608 0.08494 0.69576
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.09341 0.06984 0.00150 0.14819 -0.00622
34 4PZ -0.17074 -0.10768 -0.06135 -0.05109 -0.23021
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.52247 -0.07776 1.97839 -0.07463 -0.64608
37 5PZ -2.00135 -1.18045 1.19389 -0.93869 0.83750
38 6D 0 -0.02753 0.05269 0.01094 0.03622 -0.09967
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00067 0.01303 -0.07191 0.08003 0.01486
41 6D+2 -0.01936 0.04325 -0.03027 0.14100 0.01669
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.02943 -0.02167 -0.07903 -0.01167 -0.04795
44 2S -0.06036 0.02696 -0.11085 -0.23416 -0.05105
45 3S -0.99036 1.46432 2.85608 0.08494 0.69576
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.09341 0.06984 0.00150 -0.14819 0.00622
48 4PZ -0.17074 0.10768 0.06135 -0.05109 -0.23021
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.52247 -0.07776 1.97839 0.07463 0.64608
51 5PZ -2.00135 1.18045 -1.19389 -0.93869 0.83750
52 6D 0 -0.02753 -0.05269 -0.01094 0.03622 -0.09967
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00067 0.01303 -0.07191 -0.08003 -0.01486
55 6D+2 -0.01936 -0.04325 0.03027 0.14100 0.01669
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03530 0.06066 -0.03108 0.02633 0.01895
58 2S -0.02815 -0.09251 -0.02922 -0.02060 -0.12655
59 3S -0.94651 -1.06189 1.43331 -0.75465 0.07656
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.09673 0.22800 0.21633 -0.08137 0.06943
62 4PZ -0.01737 0.07790 0.05907 0.08054 -0.09979
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.37632 0.45442 0.95385 -0.18882 0.00862
65 5PZ -0.13907 -0.00545 1.08576 -0.24815 -0.21414
66 6D 0 -0.01379 -0.02033 0.02166 -0.03769 0.03315
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.01013 0.00853 0.02224 -0.02248 0.03468
69 6D+2 -0.00643 -0.02019 -0.03020 0.01521 0.01803
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03530 -0.06066 0.03108 0.02633 0.01895
72 2S -0.02815 0.09251 0.02922 -0.02060 -0.12655
73 3S -0.94651 1.06189 -1.43331 -0.75465 0.07656
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.09673 0.22800 0.21633 0.08137 -0.06943
76 4PZ -0.01737 -0.07790 -0.05907 0.08054 -0.09979
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.37632 0.45442 0.95385 0.18882 -0.00862
79 5PZ -0.13907 0.00545 -1.08576 -0.24815 -0.21414
80 6D 0 -0.01379 0.02033 -0.02166 -0.03769 0.03315
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.01013 0.00853 0.02224 0.02248 -0.03468
83 6D+2 -0.00643 0.02019 0.03020 0.01521 0.01803
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.07498 -0.21366 0.19197 -0.35051 -0.03305
86 2S -0.61894 0.10280 -0.50361 0.08558 0.21714
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.01215 -0.03418 0.02047 -0.08000 -0.00880
89 3PZ -0.00800 0.00661 -0.03206 0.01778 0.03401
90 8 H 1S 0.07498 0.21366 -0.19197 -0.35051 -0.03305
91 2S -0.61894 -0.10280 0.50361 0.08558 0.21714
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01215 -0.03418 0.02047 0.08000 0.00880
94 3PZ -0.00800 -0.00661 0.03206 0.01778 0.03401
95 9 H 1S 0.21544 -0.09847 -0.10191 -0.42264 0.20706
96 2S 0.17164 -0.10382 1.11488 0.39057 -0.37930
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.02730 -0.00524 0.00467 -0.04316 0.03885
99 3PZ 0.02138 -0.01620 -0.02933 -0.08298 0.02379
100 10 H 1S 0.21544 0.09847 0.10191 -0.42264 0.20706
101 2S 0.17164 0.10382 -1.11488 0.39057 -0.37930
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.02730 -0.00524 0.00467 0.04316 -0.03885
104 3PZ 0.02138 0.01620 0.02933 -0.08298 0.02379
36 37 38 39 40
(B1)--V (B2)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.65544 0.67670 0.70742 0.71559 0.71566
1 1 C 1S 0.00000 0.04585 0.00000 -0.08334 -0.03626
2 2S 0.00000 -0.00542 0.00000 -0.01079 -0.36687
3 3S 0.00000 -2.87238 0.00000 1.11040 -0.23246
4 4PX 0.52278 0.00000 -0.33430 0.00000 0.00000
5 4PY 0.00000 -0.14395 0.00000 -0.25663 0.33712
6 4PZ 0.00000 0.04357 0.00000 0.29514 0.00107
7 5PX -0.41572 0.00000 0.38220 0.00000 0.00000
8 5PY 0.00000 -1.44045 0.00000 -0.56953 -0.63979
9 5PZ 0.00000 3.37109 0.00000 -0.99523 0.03309
10 6D 0 0.00000 -0.00719 0.00000 -0.05970 -0.09323
11 6D+1 -0.06869 0.00000 0.08773 0.00000 0.00000
12 6D-1 0.00000 0.03111 0.00000 -0.02176 0.08761
13 6D+2 0.00000 0.02901 0.00000 0.14358 0.13696
14 6D-2 -0.05117 0.00000 -0.04775 0.00000 0.00000
15 2 C 1S 0.00000 -0.04585 0.00000 0.08334 -0.03626
16 2S 0.00000 0.00542 0.00000 0.01079 -0.36687
17 3S 0.00000 2.87238 0.00000 -1.11040 -0.23246
18 4PX 0.52278 0.00000 0.33430 0.00000 0.00000
19 4PY 0.00000 -0.14395 0.00000 -0.25663 -0.33712
20 4PZ 0.00000 -0.04357 0.00000 -0.29514 0.00107
21 5PX -0.41572 0.00000 -0.38220 0.00000 0.00000
22 5PY 0.00000 -1.44045 0.00000 -0.56953 0.63979
23 5PZ 0.00000 -3.37109 0.00000 0.99523 0.03309
24 6D 0 0.00000 0.00719 0.00000 0.05970 -0.09323
25 6D+1 -0.06869 0.00000 -0.08773 0.00000 0.00000
26 6D-1 0.00000 0.03111 0.00000 -0.02176 -0.08761
27 6D+2 0.00000 -0.02901 0.00000 -0.14358 0.13696
28 6D-2 0.05117 0.00000 -0.04775 0.00000 0.00000
29 3 C 1S 0.00000 -0.07539 0.00000 -0.01442 0.03001
30 2S 0.00000 0.11369 0.00000 -0.28529 -0.22188
31 3S 0.00000 2.83806 0.00000 -0.11180 0.23790
32 4PX 0.43230 0.00000 -0.59478 0.00000 0.00000
33 4PY 0.00000 0.01367 0.00000 0.15661 0.02148
34 4PZ 0.00000 -0.02535 0.00000 -0.24456 -0.37696
35 5PX -0.36926 0.00000 0.68474 0.00000 0.00000
36 5PY 0.00000 -1.80882 0.00000 0.11061 0.05817
37 5PZ 0.00000 3.16755 0.00000 0.12040 0.90159
38 6D 0 0.00000 0.03662 0.00000 -0.02599 -0.00508
39 6D+1 0.03971 0.00000 -0.03469 0.00000 0.00000
40 6D-1 0.00000 -0.07488 0.00000 -0.00175 -0.07538
41 6D+2 0.00000 0.04937 0.00000 0.09967 -0.04248
42 6D-2 -0.04070 0.00000 0.08124 0.00000 0.00000
43 4 C 1S 0.00000 0.07539 0.00000 0.01442 0.03001
44 2S 0.00000 -0.11369 0.00000 0.28529 -0.22188
45 3S 0.00000 -2.83806 0.00000 0.11180 0.23790
46 4PX 0.43230 0.00000 0.59478 0.00000 0.00000
47 4PY 0.00000 0.01367 0.00000 0.15661 -0.02148
48 4PZ 0.00000 0.02535 0.00000 0.24456 -0.37696
49 5PX -0.36926 0.00000 -0.68474 0.00000 0.00000
50 5PY 0.00000 -1.80882 0.00000 0.11061 -0.05817
51 5PZ 0.00000 -3.16755 0.00000 -0.12040 0.90159
52 6D 0 0.00000 -0.03662 0.00000 0.02599 -0.00508
53 6D+1 0.03971 0.00000 0.03469 0.00000 0.00000
54 6D-1 0.00000 -0.07488 0.00000 -0.00175 0.07538
55 6D+2 0.00000 -0.04937 0.00000 -0.09967 -0.04248
56 6D-2 0.04070 0.00000 0.08124 0.00000 0.00000
57 5 N 1S 0.00000 0.05705 0.00000 -0.00704 -0.00344
58 2S 0.00000 -0.11869 0.00000 -0.02344 -0.00909
59 3S 0.00000 -0.79469 0.00000 0.34020 0.43420
60 4PX 0.06427 0.00000 0.00094 0.00000 0.00000
61 4PY 0.00000 0.30604 0.00000 -0.06620 0.05475
62 4PZ 0.00000 -0.13876 0.00000 -0.05762 -0.08147
63 5PX 0.04575 0.00000 -0.10172 0.00000 0.00000
64 5PY 0.00000 1.71422 0.00000 -0.27095 0.07441
65 5PZ 0.00000 -0.00029 0.00000 -0.01958 0.03578
66 6D 0 0.00000 0.00837 0.00000 -0.00690 0.02811
67 6D+1 0.01649 0.00000 -0.03601 0.00000 0.00000
68 6D-1 0.00000 0.02646 0.00000 0.01149 0.02601
69 6D+2 0.00000 -0.01686 0.00000 0.00079 -0.00749
70 6D-2 0.01275 0.00000 -0.00457 0.00000 0.00000
71 6 N 1S 0.00000 -0.05705 0.00000 0.00704 -0.00344
72 2S 0.00000 0.11869 0.00000 0.02344 -0.00909
73 3S 0.00000 0.79469 0.00000 -0.34020 0.43420
74 4PX 0.06427 0.00000 -0.00094 0.00000 0.00000
75 4PY 0.00000 0.30604 0.00000 -0.06620 -0.05475
76 4PZ 0.00000 0.13876 0.00000 0.05762 -0.08147
77 5PX 0.04575 0.00000 0.10172 0.00000 0.00000
78 5PY 0.00000 1.71422 0.00000 -0.27095 -0.07441
79 5PZ 0.00000 0.00029 0.00000 0.01958 0.03578
80 6D 0 0.00000 -0.00837 0.00000 0.00690 0.02811
81 6D+1 0.01649 0.00000 0.03601 0.00000 0.00000
82 6D-1 0.00000 0.02646 0.00000 0.01149 -0.02601
83 6D+2 0.00000 0.01686 0.00000 -0.00079 -0.00749
84 6D-2 -0.01275 0.00000 -0.00457 0.00000 0.00000
85 7 H 1S 0.00000 -0.15478 0.00000 -0.16841 0.28039
86 2S 0.00000 1.15447 0.00000 0.00866 -0.19947
87 3PX 0.01707 0.00000 -0.00355 0.00000 0.00000
88 3PY 0.00000 -0.05451 0.00000 -0.04869 0.05046
89 3PZ 0.00000 -0.00340 0.00000 0.00969 -0.03317
90 8 H 1S 0.00000 0.15478 0.00000 0.16841 0.28039
91 2S 0.00000 -1.15447 0.00000 -0.00866 -0.19947
92 3PX 0.01707 0.00000 0.00355 0.00000 0.00000
93 3PY 0.00000 -0.05451 0.00000 -0.04869 -0.05046
94 3PZ 0.00000 0.00340 0.00000 -0.00969 -0.03317
95 9 H 1S 0.00000 0.06171 0.00000 -0.39231 -0.10459
96 2S 0.00000 -0.86337 0.00000 0.75243 0.02687
97 3PX 0.01026 0.00000 0.00399 0.00000 0.00000
98 3PY 0.00000 0.00715 0.00000 -0.08550 -0.00549
99 3PZ 0.00000 0.01884 0.00000 -0.07283 -0.04866
100 10 H 1S 0.00000 -0.06171 0.00000 0.39231 -0.10459
101 2S 0.00000 0.86337 0.00000 -0.75243 0.02687
102 3PX 0.01026 0.00000 -0.00399 0.00000 0.00000
103 3PY 0.00000 0.00715 0.00000 -0.08550 0.00549
104 3PZ 0.00000 -0.01884 0.00000 0.07283 -0.04866
41 42 43 44 45
(B1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.74767 0.75879 0.81035 0.82663 0.84774
1 1 C 1S 0.00000 -0.01255 0.00399 0.00000 0.01548
2 2S 0.00000 0.17164 0.00989 0.00000 -0.15568
3 3S 0.00000 0.04703 -1.82362 0.00000 -0.60234
4 4PX 0.42664 0.00000 0.00000 -0.65717 0.00000
5 4PY 0.00000 0.03740 -0.28962 0.00000 -0.10008
6 4PZ 0.00000 -0.05009 -0.16482 0.00000 -0.42348
7 5PX -0.64666 0.00000 0.00000 1.41153 0.00000
8 5PY 0.00000 -0.14776 2.62156 0.00000 0.13373
9 5PZ 0.00000 -0.21569 0.18936 0.00000 1.64875
10 6D 0 0.00000 0.01899 0.11726 0.00000 -0.04744
11 6D+1 0.00188 0.00000 0.00000 -0.02180 0.00000
12 6D-1 0.00000 -0.01988 0.07543 0.00000 0.20268
13 6D+2 0.00000 0.00994 0.15903 0.00000 0.00690
14 6D-2 -0.10792 0.00000 0.00000 -0.04684 0.00000
15 2 C 1S 0.00000 -0.01255 -0.00399 0.00000 0.01548
16 2S 0.00000 0.17164 -0.00989 0.00000 -0.15568
17 3S 0.00000 0.04703 1.82362 0.00000 -0.60234
18 4PX 0.42664 0.00000 0.00000 0.65717 0.00000
19 4PY 0.00000 -0.03740 -0.28962 0.00000 0.10008
20 4PZ 0.00000 -0.05009 0.16482 0.00000 -0.42348
21 5PX -0.64666 0.00000 0.00000 -1.41153 0.00000
22 5PY 0.00000 0.14776 2.62156 0.00000 -0.13373
23 5PZ 0.00000 -0.21569 -0.18936 0.00000 1.64875
24 6D 0 0.00000 0.01899 -0.11726 0.00000 -0.04744
25 6D+1 0.00188 0.00000 0.00000 0.02180 0.00000
26 6D-1 0.00000 0.01988 0.07543 0.00000 -0.20268
27 6D+2 0.00000 0.00994 -0.15903 0.00000 0.00690
28 6D-2 0.10792 0.00000 0.00000 -0.04684 0.00000
29 3 C 1S 0.00000 -0.03285 0.00912 0.00000 -0.01117
30 2S 0.00000 0.53987 -0.07110 0.00000 -0.06241
31 3S 0.00000 -0.62581 -0.04670 0.00000 1.05841
32 4PX -0.55225 0.00000 0.00000 0.38137 0.00000
33 4PY 0.00000 -0.30880 -0.33728 0.00000 0.38201
34 4PZ 0.00000 -0.38717 -0.28196 0.00000 -0.10609
35 5PX 0.84511 0.00000 0.00000 -0.82930 0.00000
36 5PY 0.00000 0.64009 0.40948 0.00000 -1.33734
37 5PZ 0.00000 0.12124 -0.28087 0.00000 0.89778
38 6D 0 0.00000 0.00115 -0.14510 0.00000 0.12516
39 6D+1 0.05734 0.00000 0.00000 -0.07459 0.00000
40 6D-1 0.00000 -0.10202 -0.12987 0.00000 -0.08591
41 6D+2 0.00000 0.09503 -0.09661 0.00000 0.08725
42 6D-2 -0.00654 0.00000 0.00000 0.01690 0.00000
43 4 C 1S 0.00000 -0.03285 -0.00912 0.00000 -0.01117
44 2S 0.00000 0.53987 0.07110 0.00000 -0.06241
45 3S 0.00000 -0.62581 0.04670 0.00000 1.05841
46 4PX -0.55225 0.00000 0.00000 -0.38137 0.00000
47 4PY 0.00000 0.30880 -0.33728 0.00000 -0.38201
48 4PZ 0.00000 -0.38717 0.28196 0.00000 -0.10609
49 5PX 0.84511 0.00000 0.00000 0.82930 0.00000
50 5PY 0.00000 -0.64009 0.40948 0.00000 1.33734
51 5PZ 0.00000 0.12124 0.28087 0.00000 0.89778
52 6D 0 0.00000 0.00115 0.14510 0.00000 0.12516
53 6D+1 0.05734 0.00000 0.00000 0.07459 0.00000
54 6D-1 0.00000 0.10202 -0.12987 0.00000 0.08591
55 6D+2 0.00000 0.09503 0.09661 0.00000 0.08725
56 6D-2 0.00654 0.00000 0.00000 0.01690 0.00000
57 5 N 1S 0.00000 0.02443 0.02545 0.00000 -0.00361
58 2S 0.00000 0.03271 -0.13233 0.00000 0.09847
59 3S 0.00000 0.10612 0.15252 0.00000 -0.13649
60 4PX -0.10387 0.00000 0.00000 0.06106 0.00000
61 4PY 0.00000 -0.19958 0.03036 0.00000 -0.05558
62 4PZ 0.00000 -0.11154 -0.16830 0.00000 -0.00015
63 5PX -0.05194 0.00000 0.00000 0.05393 0.00000
64 5PY 0.00000 -0.10947 -0.10506 0.00000 0.18570
65 5PZ 0.00000 0.03596 -0.03708 0.00000 -0.03388
66 6D 0 0.00000 0.04714 0.03451 0.00000 -0.04922
67 6D+1 -0.03339 0.00000 0.00000 0.02768 0.00000
68 6D-1 0.00000 0.12160 0.02135 0.00000 0.02205
69 6D+2 0.00000 -0.05348 -0.03111 0.00000 -0.01089
70 6D-2 -0.00719 0.00000 0.00000 0.00279 0.00000
71 6 N 1S 0.00000 0.02443 -0.02545 0.00000 -0.00361
72 2S 0.00000 0.03271 0.13233 0.00000 0.09847
73 3S 0.00000 0.10612 -0.15252 0.00000 -0.13649
74 4PX -0.10387 0.00000 0.00000 -0.06106 0.00000
75 4PY 0.00000 0.19958 0.03036 0.00000 0.05558
76 4PZ 0.00000 -0.11154 0.16830 0.00000 -0.00015
77 5PX -0.05194 0.00000 0.00000 -0.05393 0.00000
78 5PY 0.00000 0.10947 -0.10506 0.00000 -0.18570
79 5PZ 0.00000 0.03596 0.03708 0.00000 -0.03388
80 6D 0 0.00000 0.04714 -0.03451 0.00000 -0.04922
81 6D+1 -0.03339 0.00000 0.00000 -0.02768 0.00000
82 6D-1 0.00000 -0.12160 0.02135 0.00000 -0.02205
83 6D+2 0.00000 -0.05348 0.03111 0.00000 -0.01089
84 6D-2 0.00719 0.00000 0.00000 0.00279 0.00000
85 7 H 1S 0.00000 -0.26238 0.21936 0.00000 -0.24217
86 2S 0.00000 0.08744 -0.78108 0.00000 1.01199
87 3PX -0.01341 0.00000 0.00000 0.00212 0.00000
88 3PY 0.00000 -0.04288 0.12669 0.00000 -0.12716
89 3PZ 0.00000 -0.05793 -0.01510 0.00000 0.00795
90 8 H 1S 0.00000 -0.26238 -0.21936 0.00000 -0.24217
91 2S 0.00000 0.08744 0.78108 0.00000 1.01199
92 3PX -0.01341 0.00000 0.00000 -0.00212 0.00000
93 3PY 0.00000 0.04288 0.12669 0.00000 0.12716
94 3PZ 0.00000 -0.05793 0.01510 0.00000 0.00795
95 9 H 1S 0.00000 -0.06339 0.04206 0.00000 0.10531
96 2S 0.00000 0.17722 -0.94491 0.00000 -1.20826
97 3PX -0.00918 0.00000 0.00000 0.00518 0.00000
98 3PY 0.00000 0.00231 0.05552 0.00000 0.06292
99 3PZ 0.00000 -0.02135 0.04824 0.00000 0.12587
100 10 H 1S 0.00000 -0.06339 -0.04206 0.00000 0.10531
101 2S 0.00000 0.17722 0.94491 0.00000 -1.20826
102 3PX -0.00918 0.00000 0.00000 -0.00518 0.00000
103 3PY 0.00000 -0.00231 0.05552 0.00000 -0.06292
104 3PZ 0.00000 -0.02135 -0.04824 0.00000 0.12587
46 47 48 49 50
(A1)--V (B2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.91639 0.92924 0.95512 0.96460 1.02732
1 1 C 1S 0.00253 0.00615 -0.02118 -0.00490 -0.00412
2 2S -0.36487 -0.10207 -0.09568 -0.49706 -0.23588
3 3S 0.76647 0.88127 -1.08945 1.73169 2.56580
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.01323 -0.17468 -0.40594 -0.21235 0.00551
6 4PZ 0.14623 0.31922 -0.42647 -0.26600 -0.08242
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.28170 -0.28709 1.46379 0.72345 -1.23228
9 5PZ -0.70042 -0.82063 2.31774 0.60139 -0.27087
10 6D 0 0.10460 0.09537 0.01587 0.04600 0.00378
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.01200 -0.07044 -0.00397 0.07877 0.04974
13 6D+2 0.03289 0.00964 0.12106 0.01028 -0.02908
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00253 -0.00615 0.02118 -0.00490 0.00412
16 2S -0.36487 0.10207 0.09568 -0.49706 0.23588
17 3S 0.76647 -0.88127 1.08945 1.73169 -2.56580
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.01323 -0.17468 -0.40594 0.21235 0.00551
20 4PZ 0.14623 -0.31922 0.42647 -0.26600 0.08242
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.28170 -0.28709 1.46379 -0.72345 -1.23228
23 5PZ -0.70042 0.82063 -2.31774 0.60139 0.27087
24 6D 0 0.10460 -0.09537 -0.01587 0.04600 -0.00378
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.01200 -0.07044 -0.00397 -0.07877 0.04974
27 6D+2 0.03289 -0.00964 -0.12106 0.01028 0.02908
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02054 0.00427 0.02612 -0.00600 -0.00520
30 2S -0.19653 -0.22776 -0.25243 -0.46337 -0.60866
31 3S -1.01460 0.10451 1.26386 1.32347 0.33970
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.07438 -0.31685 0.35434 -0.41144 -0.11769
34 4PZ 0.19407 0.36720 0.18315 0.01932 0.22358
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 1.18696 1.17389 -1.35781 0.85295 2.01748
37 5PZ 0.10474 -0.27259 -0.07217 -0.64572 -0.48877
38 6D 0 -0.15561 -0.10300 0.06223 -0.08508 0.04833
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.09289 0.18652 0.03587 0.02318 -0.07559
41 6D+2 0.10435 -0.08655 -0.05044 -0.11130 0.17785
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02054 -0.00427 -0.02612 -0.00600 0.00520
44 2S -0.19653 0.22776 0.25243 -0.46337 0.60866
45 3S -1.01460 -0.10451 -1.26386 1.32347 -0.33970
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.07438 -0.31685 0.35434 0.41144 -0.11769
48 4PZ 0.19407 -0.36720 -0.18315 0.01932 -0.22358
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -1.18696 1.17389 -1.35781 -0.85295 2.01748
51 5PZ 0.10474 0.27259 0.07217 -0.64572 0.48877
52 6D 0 -0.15561 0.10300 -0.06223 -0.08508 -0.04833
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.09289 0.18652 0.03587 -0.02318 -0.07559
55 6D+2 0.10435 0.08655 0.05044 -0.11130 -0.17785
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.03087 0.02201 -0.01789 0.00574 -0.04694
58 2S 0.12776 -0.04016 0.17236 -0.04838 0.02305
59 3S 0.89476 -0.53598 -0.84768 -0.31021 1.58196
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.07611 0.12909 -0.02975 -0.02637 0.24730
62 4PZ -0.45705 0.27832 0.27660 0.12508 -0.26862
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.35391 0.65680 0.24903 -0.24939 -1.34906
65 5PZ 0.93600 -0.21926 -0.19849 -0.13338 1.06373
66 6D 0 -0.00783 -0.00819 -0.04353 0.00992 -0.06381
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.03607 -0.02828 -0.01753 -0.01920 -0.01963
69 6D+2 -0.04046 0.01525 0.03610 0.00498 -0.03469
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.03087 -0.02201 0.01789 0.00574 0.04694
72 2S 0.12776 0.04016 -0.17236 -0.04838 -0.02305
73 3S 0.89476 0.53598 0.84768 -0.31021 -1.58196
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.07611 0.12909 -0.02975 0.02637 0.24730
76 4PZ -0.45705 -0.27832 -0.27660 0.12508 0.26862
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.35391 0.65680 0.24903 0.24939 -1.34906
79 5PZ 0.93600 0.21926 0.19849 -0.13338 -1.06373
80 6D 0 -0.00783 0.00819 0.04353 0.00992 0.06381
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.03607 -0.02828 -0.01753 0.01920 -0.01963
83 6D+2 -0.04046 -0.01525 -0.03610 0.00498 0.03469
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.19618 -0.04526 0.01012 -0.05541 -0.32987
86 2S -0.44607 -0.97126 0.51842 -1.07473 -0.95730
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00098 0.12191 -0.03390 0.16963 0.03715
89 3PZ -0.01627 0.05644 0.03435 0.00819 0.01725
90 8 H 1S -0.19618 0.04526 -0.01012 -0.05541 0.32987
91 2S -0.44607 0.97126 -0.51842 -1.07473 0.95730
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00098 0.12191 -0.03390 -0.16963 0.03715
94 3PZ -0.01627 -0.05644 -0.03435 0.00819 -0.01725
95 9 H 1S 0.14555 -0.06017 -0.14164 -0.21350 0.06716
96 2S 0.12024 0.39258 -1.42352 -0.89465 0.04352
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00218 -0.06648 0.03615 0.07051 0.02860
99 3PZ 0.03590 0.00077 0.11657 0.10696 0.06666
100 10 H 1S 0.14555 0.06017 0.14164 -0.21350 -0.06716
101 2S 0.12024 -0.39258 1.42352 -0.89465 -0.04352
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00218 -0.06648 0.03615 -0.07051 0.02860
104 3PZ 0.03590 -0.00077 -0.11657 0.10696 -0.06666
51 52 53 54 55
(B1)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 1.03580 1.07831 1.08743 1.11105 1.17379
1 1 C 1S 0.00000 0.00116 0.00000 0.01850 0.00000
2 2S 0.00000 -0.40017 0.00000 0.78027 0.00000
3 3S 0.00000 0.32481 0.00000 -2.62878 0.00000
4 4PX -0.15390 0.00000 0.09875 0.00000 -0.03982
5 4PY 0.00000 0.35294 0.00000 0.07115 0.00000
6 4PZ 0.00000 -0.21674 0.00000 -0.05018 0.00000
7 5PX 0.17186 0.00000 -0.00335 0.00000 0.30171
8 5PY 0.00000 -2.51522 0.00000 -0.75937 0.00000
9 5PZ 0.00000 2.99169 0.00000 0.79743 0.00000
10 6D 0 0.00000 -0.26059 0.00000 -0.09536 0.00000
11 6D+1 -0.22926 0.00000 0.25266 0.00000 0.05363
12 6D-1 0.00000 0.05958 0.00000 0.11006 0.00000
13 6D+2 0.00000 -0.07634 0.00000 -0.08919 0.00000
14 6D-2 -0.10804 0.00000 0.12563 0.00000 -0.01460
15 2 C 1S 0.00000 -0.00116 0.00000 0.01850 0.00000
16 2S 0.00000 0.40017 0.00000 0.78027 0.00000
17 3S 0.00000 -0.32481 0.00000 -2.62878 0.00000
18 4PX -0.15390 0.00000 0.09875 0.00000 0.03982
19 4PY 0.00000 0.35294 0.00000 -0.07115 0.00000
20 4PZ 0.00000 0.21674 0.00000 -0.05018 0.00000
21 5PX 0.17186 0.00000 -0.00335 0.00000 -0.30171
22 5PY 0.00000 -2.51522 0.00000 0.75937 0.00000
23 5PZ 0.00000 -2.99169 0.00000 0.79743 0.00000
24 6D 0 0.00000 0.26059 0.00000 -0.09536 0.00000
25 6D+1 -0.22926 0.00000 0.25266 0.00000 -0.05363
26 6D-1 0.00000 0.05958 0.00000 -0.11006 0.00000
27 6D+2 0.00000 0.07634 0.00000 -0.08919 0.00000
28 6D-2 0.10804 0.00000 -0.12563 0.00000 -0.01460
29 3 C 1S 0.00000 -0.01424 0.00000 -0.02108 0.00000
30 2S 0.00000 -0.60927 0.00000 -0.82801 0.00000
31 3S 0.00000 4.71745 0.00000 3.39454 0.00000
32 4PX 0.08753 0.00000 0.13061 0.00000 0.08613
33 4PY 0.00000 -0.12902 0.00000 -0.08710 0.00000
34 4PZ 0.00000 -0.29057 0.00000 -0.10928 0.00000
35 5PX -0.35882 0.00000 -0.29534 0.00000 -0.55259
36 5PY 0.00000 -1.14352 0.00000 0.09737 0.00000
37 5PZ 0.00000 1.53981 0.00000 0.67321 0.00000
38 6D 0 0.00000 0.06909 0.00000 0.12438 0.00000
39 6D+1 0.08167 0.00000 0.04915 0.00000 0.00626
40 6D-1 0.00000 0.02295 0.00000 -0.09261 0.00000
41 6D+2 0.00000 -0.04958 0.00000 0.07121 0.00000
42 6D-2 -0.20208 0.00000 0.25107 0.00000 0.08170
43 4 C 1S 0.00000 0.01424 0.00000 -0.02108 0.00000
44 2S 0.00000 0.60927 0.00000 -0.82801 0.00000
45 3S 0.00000 -4.71745 0.00000 3.39454 0.00000
46 4PX 0.08753 0.00000 0.13061 0.00000 -0.08613
47 4PY 0.00000 -0.12902 0.00000 0.08710 0.00000
48 4PZ 0.00000 0.29057 0.00000 -0.10928 0.00000
49 5PX -0.35882 0.00000 -0.29534 0.00000 0.55259
50 5PY 0.00000 -1.14352 0.00000 -0.09737 0.00000
51 5PZ 0.00000 -1.53981 0.00000 0.67321 0.00000
52 6D 0 0.00000 -0.06909 0.00000 0.12438 0.00000
53 6D+1 0.08167 0.00000 0.04915 0.00000 -0.00626
54 6D-1 0.00000 0.02295 0.00000 0.09261 0.00000
55 6D+2 0.00000 0.04958 0.00000 0.07121 0.00000
56 6D-2 0.20208 0.00000 -0.25107 0.00000 0.08170
57 5 N 1S 0.00000 0.03426 0.00000 -0.00155 0.00000
58 2S 0.00000 -0.04475 0.00000 0.01750 0.00000
59 3S 0.00000 -0.81474 0.00000 -0.52761 0.00000
60 4PX -0.52514 0.00000 -0.46195 0.00000 -0.70634
61 4PY 0.00000 0.06388 0.00000 0.18785 0.00000
62 4PZ 0.00000 0.19153 0.00000 -0.12563 0.00000
63 5PX 0.53573 0.00000 0.56660 0.00000 1.29700
64 5PY 0.00000 0.01130 0.00000 -0.50750 0.00000
65 5PZ 0.00000 -1.14646 0.00000 -0.02189 0.00000
66 6D 0 0.00000 -0.01203 0.00000 -0.05540 0.00000
67 6D+1 0.00457 0.00000 -0.05870 0.00000 -0.02651
68 6D-1 0.00000 0.00170 0.00000 0.03072 0.00000
69 6D+2 0.00000 0.00648 0.00000 0.07799 0.00000
70 6D-2 0.01398 0.00000 0.06400 0.00000 0.00406
71 6 N 1S 0.00000 -0.03426 0.00000 -0.00155 0.00000
72 2S 0.00000 0.04475 0.00000 0.01750 0.00000
73 3S 0.00000 0.81474 0.00000 -0.52761 0.00000
74 4PX -0.52514 0.00000 -0.46195 0.00000 0.70634
75 4PY 0.00000 0.06388 0.00000 -0.18785 0.00000
76 4PZ 0.00000 -0.19153 0.00000 -0.12563 0.00000
77 5PX 0.53573 0.00000 0.56660 0.00000 -1.29700
78 5PY 0.00000 0.01130 0.00000 0.50750 0.00000
79 5PZ 0.00000 1.14646 0.00000 -0.02189 0.00000
80 6D 0 0.00000 0.01203 0.00000 -0.05540 0.00000
81 6D+1 0.00457 0.00000 -0.05870 0.00000 0.02651
82 6D-1 0.00000 0.00170 0.00000 -0.03072 0.00000
83 6D+2 0.00000 -0.00648 0.00000 0.07799 0.00000
84 6D-2 -0.01398 0.00000 -0.06400 0.00000 0.00406
85 7 H 1S 0.00000 0.10900 0.00000 -0.20681 0.00000
86 2S 0.00000 -0.00633 0.00000 -0.49758 0.00000
87 3PX -0.10960 0.00000 0.07706 0.00000 -0.04111
88 3PY 0.00000 0.13095 0.00000 0.08832 0.00000
89 3PZ 0.00000 -0.00804 0.00000 0.01472 0.00000
90 8 H 1S 0.00000 -0.10900 0.00000 -0.20681 0.00000
91 2S 0.00000 0.00633 0.00000 -0.49758 0.00000
92 3PX -0.10960 0.00000 0.07706 0.00000 0.04111
93 3PY 0.00000 0.13095 0.00000 -0.08832 0.00000
94 3PZ 0.00000 0.00804 0.00000 0.01472 0.00000
95 9 H 1S 0.00000 -0.24690 0.00000 0.03534 0.00000
96 2S 0.00000 -0.42836 0.00000 0.24284 0.00000
97 3PX -0.09734 0.00000 0.13656 0.00000 0.07467
98 3PY 0.00000 0.02911 0.00000 -0.04498 0.00000
99 3PZ 0.00000 -0.00320 0.00000 -0.06966 0.00000
100 10 H 1S 0.00000 0.24690 0.00000 0.03534 0.00000
101 2S 0.00000 0.42836 0.00000 0.24284 0.00000
102 3PX -0.09734 0.00000 0.13656 0.00000 -0.07467
103 3PY 0.00000 0.02911 0.00000 0.04498 0.00000
104 3PZ 0.00000 0.00320 0.00000 -0.06966 0.00000
56 57 58 59 60
(B1)--V (A1)--V (B2)--V (A2)--V (B2)--V
Eigenvalues -- 1.17690 1.20570 1.21280 1.24574 1.27792
1 1 C 1S 0.00000 -0.01173 -0.01773 0.00000 -0.01020
2 2S 0.00000 -0.07584 -0.26145 0.00000 -0.78456
3 3S 0.00000 1.91090 2.98349 0.00000 1.95076
4 4PX 0.05869 0.00000 0.00000 0.14108 0.00000
5 4PY 0.00000 -0.17699 0.03156 0.00000 0.02288
6 4PZ 0.00000 -0.13973 -0.16890 0.00000 0.11048
7 5PX -0.02831 0.00000 0.00000 -0.17653 0.00000
8 5PY 0.00000 1.66798 -2.13489 0.00000 1.49598
9 5PZ 0.00000 0.68755 1.16367 0.00000 0.79015
10 6D 0 0.00000 -0.00965 0.01523 0.00000 -0.07077
11 6D+1 -0.15591 0.00000 0.00000 0.24978 0.00000
12 6D-1 0.00000 -0.07293 -0.05854 0.00000 -0.15423
13 6D+2 0.00000 -0.05454 -0.08359 0.00000 -0.01342
14 6D-2 0.40182 0.00000 0.00000 0.06929 0.00000
15 2 C 1S 0.00000 -0.01173 0.01773 0.00000 0.01020
16 2S 0.00000 -0.07584 0.26145 0.00000 0.78456
17 3S 0.00000 1.91090 -2.98349 0.00000 -1.95076
18 4PX 0.05869 0.00000 0.00000 -0.14108 0.00000
19 4PY 0.00000 0.17699 0.03156 0.00000 0.02288
20 4PZ 0.00000 -0.13973 0.16890 0.00000 -0.11048
21 5PX -0.02831 0.00000 0.00000 0.17653 0.00000
22 5PY 0.00000 -1.66798 -2.13489 0.00000 1.49598
23 5PZ 0.00000 0.68755 -1.16367 0.00000 -0.79015
24 6D 0 0.00000 -0.00965 -0.01523 0.00000 0.07077
25 6D+1 -0.15591 0.00000 0.00000 -0.24978 0.00000
26 6D-1 0.00000 0.07293 -0.05854 0.00000 -0.15423
27 6D+2 0.00000 -0.05454 0.08359 0.00000 0.01342
28 6D-2 -0.40182 0.00000 0.00000 0.06929 0.00000
29 3 C 1S 0.00000 0.01492 -0.00707 0.00000 0.00756
30 2S 0.00000 0.34043 0.28897 0.00000 0.54819
31 3S 0.00000 -1.24745 -0.24549 0.00000 -1.70753
32 4PX -0.09531 0.00000 0.00000 0.14102 0.00000
33 4PY 0.00000 0.06882 -0.28711 0.00000 -0.05638
34 4PZ 0.00000 0.00675 -0.09462 0.00000 0.22147
35 5PX 0.00143 0.00000 0.00000 -0.15254 0.00000
36 5PY 0.00000 -1.04724 2.24681 0.00000 -0.83150
37 5PZ 0.00000 -1.18594 1.18188 0.00000 -1.27263
38 6D 0 0.00000 -0.00656 -0.05017 0.00000 -0.06815
39 6D+1 0.33344 0.00000 0.00000 -0.14441 0.00000
40 6D-1 0.00000 -0.07968 -0.04413 0.00000 0.04354
41 6D+2 0.00000 -0.04067 -0.00588 0.00000 -0.04412
42 6D-2 -0.01172 0.00000 0.00000 0.36557 0.00000
43 4 C 1S 0.00000 0.01492 0.00707 0.00000 -0.00756
44 2S 0.00000 0.34043 -0.28897 0.00000 -0.54819
45 3S 0.00000 -1.24745 0.24549 0.00000 1.70753
46 4PX -0.09531 0.00000 0.00000 -0.14102 0.00000
47 4PY 0.00000 -0.06882 -0.28711 0.00000 -0.05638
48 4PZ 0.00000 0.00675 0.09462 0.00000 -0.22147
49 5PX 0.00143 0.00000 0.00000 0.15254 0.00000
50 5PY 0.00000 1.04724 2.24681 0.00000 -0.83150
51 5PZ 0.00000 -1.18594 -1.18188 0.00000 1.27263
52 6D 0 0.00000 -0.00656 0.05017 0.00000 0.06815
53 6D+1 0.33344 0.00000 0.00000 0.14441 0.00000
54 6D-1 0.00000 0.07968 -0.04413 0.00000 0.04354
55 6D+2 0.00000 -0.04067 0.00588 0.00000 0.04412
56 6D-2 0.01172 0.00000 0.00000 0.36557 0.00000
57 5 N 1S 0.00000 0.00051 -0.00651 0.00000 0.00434
58 2S 0.00000 -0.09353 0.09011 0.00000 0.06145
59 3S 0.00000 -0.62151 0.32674 0.00000 -0.38996
60 4PX 0.07516 0.00000 0.00000 0.11006 0.00000
61 4PY 0.00000 0.23291 -0.45433 0.00000 0.14980
62 4PZ 0.00000 -0.33799 -0.05269 0.00000 -0.23055
63 5PX 0.02733 0.00000 0.00000 -0.11592 0.00000
64 5PY 0.00000 -0.45354 1.20873 0.00000 -0.19489
65 5PZ 0.00000 0.29189 0.53569 0.00000 0.36654
66 6D 0 0.00000 -0.01238 0.09966 0.00000 0.00750
67 6D+1 -0.04637 0.00000 0.00000 -0.01596 0.00000
68 6D-1 0.00000 0.06910 0.02145 0.00000 -0.00448
69 6D+2 0.00000 0.08550 0.03298 0.00000 -0.01676
70 6D-2 -0.08826 0.00000 0.00000 0.03461 0.00000
71 6 N 1S 0.00000 0.00051 0.00651 0.00000 -0.00434
72 2S 0.00000 -0.09353 -0.09011 0.00000 -0.06145
73 3S 0.00000 -0.62151 -0.32674 0.00000 0.38996
74 4PX 0.07516 0.00000 0.00000 -0.11006 0.00000
75 4PY 0.00000 -0.23291 -0.45433 0.00000 0.14980
76 4PZ 0.00000 -0.33799 0.05269 0.00000 0.23055
77 5PX 0.02733 0.00000 0.00000 0.11592 0.00000
78 5PY 0.00000 0.45354 1.20873 0.00000 -0.19489
79 5PZ 0.00000 0.29189 -0.53569 0.00000 -0.36654
80 6D 0 0.00000 -0.01238 -0.09966 0.00000 -0.00750
81 6D+1 -0.04637 0.00000 0.00000 0.01596 0.00000
82 6D-1 0.00000 -0.06910 0.02145 0.00000 -0.00448
83 6D+2 0.00000 0.08550 -0.03298 0.00000 0.01676
84 6D-2 0.08826 0.00000 0.00000 0.03461 0.00000
85 7 H 1S 0.00000 0.38763 -0.65179 0.00000 0.42825
86 2S 0.00000 0.51060 -0.69893 0.00000 0.46584
87 3PX -0.06832 0.00000 0.00000 0.24725 0.00000
88 3PY 0.00000 -0.00970 -0.03646 0.00000 0.01095
89 3PZ 0.00000 -0.03563 -0.07175 0.00000 -0.04845
90 8 H 1S 0.00000 0.38763 0.65179 0.00000 -0.42825
91 2S 0.00000 0.51060 0.69893 0.00000 -0.46584
92 3PX -0.06832 0.00000 0.00000 -0.24725 0.00000
93 3PY 0.00000 0.00970 -0.03646 0.00000 0.01095
94 3PZ 0.00000 -0.03563 0.07175 0.00000 0.04845
95 9 H 1S 0.00000 -0.61003 -0.30322 0.00000 -0.66487
96 2S 0.00000 -0.68409 -0.27320 0.00000 -0.77737
97 3PX 0.06560 0.00000 0.00000 0.18168 0.00000
98 3PY 0.00000 0.05542 -0.03142 0.00000 -0.01371
99 3PZ 0.00000 -0.02382 0.05318 0.00000 -0.02771
100 10 H 1S 0.00000 -0.61003 0.30322 0.00000 0.66487
101 2S 0.00000 -0.68409 0.27320 0.00000 0.77737
102 3PX 0.06560 0.00000 0.00000 -0.18168 0.00000
103 3PY 0.00000 -0.05542 -0.03142 0.00000 -0.01371
104 3PZ 0.00000 -0.02382 -0.05318 0.00000 0.02771
61 62 63 64 65
(A1)--V (B1)--V (B2)--V (A2)--V (B2)--V
Eigenvalues -- 1.28467 1.34715 1.40788 1.42471 1.49223
1 1 C 1S -0.00399 0.00000 -0.05091 0.00000 -0.07047
2 2S -0.31852 0.00000 -0.88392 0.00000 -0.68136
3 3S 1.68346 0.00000 5.45412 0.00000 7.50023
4 4PX 0.00000 -0.11256 0.00000 -0.12237 0.00000
5 4PY -0.01079 0.00000 0.06004 0.00000 -0.20518
6 4PZ 0.00976 0.00000 0.13965 0.00000 0.05774
7 5PX 0.00000 0.21799 0.00000 0.27706 0.00000
8 5PY -0.09084 0.00000 -3.18002 0.00000 -1.41590
9 5PZ -1.23927 0.00000 -3.11907 0.00000 -4.40477
10 6D 0 -0.03817 0.00000 -0.04714 0.00000 0.05360
11 6D+1 0.00000 -0.17822 0.00000 -0.20298 0.00000
12 6D-1 -0.07499 0.00000 0.13219 0.00000 0.11002
13 6D+2 0.17884 0.00000 -0.08123 0.00000 -0.06331
14 6D-2 0.00000 -0.16627 0.00000 0.14661 0.00000
15 2 C 1S -0.00399 0.00000 0.05091 0.00000 0.07047
16 2S -0.31852 0.00000 0.88392 0.00000 0.68136
17 3S 1.68346 0.00000 -5.45412 0.00000 -7.50023
18 4PX 0.00000 -0.11256 0.00000 0.12237 0.00000
19 4PY 0.01079 0.00000 0.06004 0.00000 -0.20518
20 4PZ 0.00976 0.00000 -0.13965 0.00000 -0.05774
21 5PX 0.00000 0.21799 0.00000 -0.27706 0.00000
22 5PY 0.09084 0.00000 -3.18002 0.00000 -1.41590
23 5PZ -1.23927 0.00000 3.11907 0.00000 4.40477
24 6D 0 -0.03817 0.00000 0.04714 0.00000 -0.05360
25 6D+1 0.00000 -0.17822 0.00000 0.20298 0.00000
26 6D-1 0.07499 0.00000 0.13219 0.00000 0.11002
27 6D+2 0.17884 0.00000 0.08123 0.00000 0.06331
28 6D-2 0.00000 0.16627 0.00000 0.14661 0.00000
29 3 C 1S 0.03356 0.00000 0.00546 0.00000 0.04528
30 2S 0.33782 0.00000 -0.16753 0.00000 0.65112
31 3S -1.13157 0.00000 -3.75130 0.00000 -3.57823
32 4PX 0.00000 0.04260 0.00000 0.00073 0.00000
33 4PY -0.08510 0.00000 0.15152 0.00000 -0.09410
34 4PZ 0.14920 0.00000 0.02555 0.00000 -0.22220
35 5PX 0.00000 -0.29474 0.00000 -0.44449 0.00000
36 5PY 1.15893 0.00000 0.83184 0.00000 2.81012
37 5PZ -1.55112 0.00000 1.42880 0.00000 -2.63686
38 6D 0 0.15649 0.00000 -0.23202 0.00000 0.12214
39 6D+1 0.00000 0.21646 0.00000 0.45020 0.00000
40 6D-1 0.16664 0.00000 0.03144 0.00000 0.28937
41 6D+2 0.24438 0.00000 0.08602 0.00000 0.05502
42 6D-2 0.00000 0.35047 0.00000 0.32906 0.00000
43 4 C 1S 0.03356 0.00000 -0.00546 0.00000 -0.04528
44 2S 0.33782 0.00000 0.16753 0.00000 -0.65112
45 3S -1.13157 0.00000 3.75130 0.00000 3.57823
46 4PX 0.00000 0.04260 0.00000 -0.00073 0.00000
47 4PY 0.08510 0.00000 0.15152 0.00000 -0.09410
48 4PZ 0.14920 0.00000 -0.02555 0.00000 0.22220
49 5PX 0.00000 -0.29474 0.00000 0.44449 0.00000
50 5PY -1.15893 0.00000 0.83184 0.00000 2.81012
51 5PZ -1.55112 0.00000 -1.42880 0.00000 2.63686
52 6D 0 0.15649 0.00000 0.23202 0.00000 -0.12214
53 6D+1 0.00000 0.21646 0.00000 -0.45020 0.00000
54 6D-1 -0.16664 0.00000 0.03144 0.00000 0.28937
55 6D+2 0.24438 0.00000 -0.08602 0.00000 -0.05502
56 6D-2 0.00000 -0.35047 0.00000 0.32906 0.00000
57 5 N 1S -0.01401 0.00000 -0.00205 0.00000 -0.00416
58 2S 0.37953 0.00000 0.27421 0.00000 0.27943
59 3S -1.08609 0.00000 -0.90617 0.00000 0.93537
60 4PX 0.00000 0.05626 0.00000 0.03806 0.00000
61 4PY 0.39303 0.00000 -0.27743 0.00000 0.29800
62 4PZ 0.05984 0.00000 -0.07206 0.00000 0.10416
63 5PX 0.00000 0.13847 0.00000 0.54149 0.00000
64 5PY -1.07986 0.00000 3.18207 0.00000 -2.44814
65 5PZ -0.06363 0.00000 1.23025 0.00000 -0.77442
66 6D 0 -0.02079 0.00000 0.06694 0.00000 0.05861
67 6D+1 0.00000 -0.15036 0.00000 -0.13700 0.00000
68 6D-1 0.07971 0.00000 -0.01853 0.00000 0.00881
69 6D+2 0.08448 0.00000 0.06716 0.00000 -0.10812
70 6D-2 0.00000 -0.07057 0.00000 -0.00653 0.00000
71 6 N 1S -0.01401 0.00000 0.00205 0.00000 0.00416
72 2S 0.37953 0.00000 -0.27421 0.00000 -0.27943
73 3S -1.08609 0.00000 0.90617 0.00000 -0.93537
74 4PX 0.00000 0.05626 0.00000 -0.03806 0.00000
75 4PY -0.39303 0.00000 -0.27743 0.00000 0.29800
76 4PZ 0.05984 0.00000 0.07206 0.00000 -0.10416
77 5PX 0.00000 0.13847 0.00000 -0.54149 0.00000
78 5PY 1.07986 0.00000 3.18207 0.00000 -2.44814
79 5PZ -0.06363 0.00000 -1.23025 0.00000 0.77442
80 6D 0 -0.02079 0.00000 -0.06694 0.00000 -0.05861
81 6D+1 0.00000 -0.15036 0.00000 0.13700 0.00000
82 6D-1 -0.07971 0.00000 -0.01853 0.00000 0.00881
83 6D+2 0.08448 0.00000 -0.06716 0.00000 0.10812
84 6D-2 0.00000 0.07057 0.00000 -0.00653 0.00000
85 7 H 1S 0.00069 0.00000 0.20633 0.00000 -0.33533
86 2S -0.35771 0.00000 0.12742 0.00000 -0.79528
87 3PX 0.00000 0.24535 0.00000 0.13217 0.00000
88 3PY -0.03594 0.00000 -0.02457 0.00000 -0.09370
89 3PZ 0.02313 0.00000 -0.05835 0.00000 -0.04752
90 8 H 1S 0.00069 0.00000 -0.20633 0.00000 0.33533
91 2S -0.35771 0.00000 -0.12742 0.00000 0.79528
92 3PX 0.00000 0.24535 0.00000 -0.13217 0.00000
93 3PY 0.03594 0.00000 -0.02457 0.00000 -0.09370
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95 9 H 1S 0.38809 0.00000 0.52604 0.00000 0.33449
96 2S 0.31190 0.00000 1.03167 0.00000 1.02083
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98 3PY 0.04241 0.00000 0.10809 0.00000 0.13710
99 3PZ 0.09226 0.00000 0.09717 0.00000 0.14359
100 10 H 1S 0.38809 0.00000 -0.52604 0.00000 -0.33449
101 2S 0.31190 0.00000 -1.03167 0.00000 -1.02083
102 3PX 0.00000 -0.22976 0.00000 0.17595 0.00000
103 3PY -0.04241 0.00000 0.10809 0.00000 0.13710
104 3PZ 0.09226 0.00000 -0.09717 0.00000 -0.14359
66 67 68 69 70
(A1)--V (A1)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.55497 1.65050 1.70018 1.73165 1.73568
1 1 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533
2 2S -0.47679 0.15089 0.00000 0.00000 -0.10159
3 3S 1.80223 0.47723 0.00000 0.00000 -0.07658
4 4PX 0.00000 0.00000 0.11037 0.18174 0.00000
5 4PY 0.17076 0.02255 0.00000 0.00000 -0.19567
6 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350
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8 5PY -0.29893 -0.32634 0.00000 0.00000 0.44067
9 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302
10 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935
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12 6D-1 0.17378 0.02985 0.00000 0.00000 -0.21253
13 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846
14 6D-2 0.00000 0.00000 0.23081 -0.36783 0.00000
15 2 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533
16 2S -0.47679 0.15089 0.00000 0.00000 -0.10159
17 3S 1.80223 0.47723 0.00000 0.00000 -0.07658
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19 4PY -0.17076 -0.02255 0.00000 0.00000 0.19567
20 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350
21 5PX 0.00000 0.00000 0.19457 -0.94551 0.00000
22 5PY 0.29893 0.32634 0.00000 0.00000 -0.44067
23 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302
24 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935
25 6D+1 0.00000 0.00000 -0.33402 0.19221 0.00000
26 6D-1 -0.17378 -0.02985 0.00000 0.00000 0.21253
27 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846
28 6D-2 0.00000 0.00000 -0.23081 -0.36783 0.00000
29 3 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032
30 2S 0.03459 0.27729 0.00000 0.00000 -0.38939
31 3S -0.78882 -2.47665 0.00000 0.00000 0.14731
32 4PX 0.00000 0.00000 -0.11212 -0.02490 0.00000
33 4PY 0.02305 -0.00112 0.00000 0.00000 0.15013
34 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793
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36 5PY 1.97236 1.57250 0.00000 0.00000 -0.29023
37 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942
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39 6D+1 0.00000 0.00000 -0.29420 -0.36408 0.00000
40 6D-1 0.10488 -0.22707 0.00000 0.00000 -0.29967
41 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581
42 6D-2 0.00000 0.00000 0.20788 0.10916 0.00000
43 4 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032
44 2S 0.03459 0.27729 0.00000 0.00000 -0.38939
45 3S -0.78882 -2.47665 0.00000 0.00000 0.14731
46 4PX 0.00000 0.00000 -0.11212 0.02490 0.00000
47 4PY -0.02305 0.00112 0.00000 0.00000 -0.15013
48 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793
49 5PX 0.00000 0.00000 -0.20959 0.52122 0.00000
50 5PY -1.97236 -1.57250 0.00000 0.00000 0.29023
51 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942
52 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505
53 6D+1 0.00000 0.00000 -0.29420 0.36408 0.00000
54 6D-1 -0.10488 0.22707 0.00000 0.00000 0.29967
55 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581
56 6D-2 0.00000 0.00000 -0.20788 0.10916 0.00000
57 5 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750
58 2S -0.22153 -0.97604 0.00000 0.00000 0.11636
59 3S 0.13022 2.77974 0.00000 0.00000 0.10047
60 4PX 0.00000 0.00000 0.04819 -0.10331 0.00000
61 4PY 0.24937 0.05987 0.00000 0.00000 0.12815
62 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697
63 5PX 0.00000 0.00000 0.09235 0.16252 0.00000
64 5PY -0.74834 0.24125 0.00000 0.00000 -0.03141
65 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473
66 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733
67 6D+1 0.00000 0.00000 -0.13962 0.02208 0.00000
68 6D-1 -0.01644 0.04147 0.00000 0.00000 -0.01462
69 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939
70 6D-2 0.00000 0.00000 0.45798 0.04276 0.00000
71 6 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750
72 2S -0.22153 -0.97604 0.00000 0.00000 0.11636
73 3S 0.13022 2.77974 0.00000 0.00000 0.10047
74 4PX 0.00000 0.00000 0.04819 0.10331 0.00000
75 4PY -0.24937 -0.05987 0.00000 0.00000 -0.12815
76 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697
77 5PX 0.00000 0.00000 0.09235 -0.16252 0.00000
78 5PY 0.74834 -0.24125 0.00000 0.00000 0.03141
79 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473
80 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733
81 6D+1 0.00000 0.00000 -0.13962 -0.02208 0.00000
82 6D-1 0.01644 -0.04147 0.00000 0.00000 0.01462
83 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939
84 6D-2 0.00000 0.00000 -0.45798 0.04276 0.00000
85 7 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153
86 2S -0.64963 -0.32898 0.00000 0.00000 0.04469
87 3PX 0.00000 0.00000 -0.07556 0.24850 0.00000
88 3PY -0.13295 -0.06271 0.00000 0.00000 -0.02260
89 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327
90 8 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153
91 2S -0.64963 -0.32898 0.00000 0.00000 0.04469
92 3PX 0.00000 0.00000 -0.07556 -0.24850 0.00000
93 3PY 0.13295 0.06271 0.00000 0.00000 0.02260
94 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327
95 9 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091
96 2S 0.34418 0.28509 0.00000 0.00000 -0.05577
97 3PX 0.00000 0.00000 -0.09920 -0.47515 0.00000
98 3PY -0.02269 -0.08444 0.00000 0.00000 -0.22018
99 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079
100 10 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091
101 2S 0.34418 0.28509 0.00000 0.00000 -0.05577
102 3PX 0.00000 0.00000 -0.09920 0.47515 0.00000
103 3PY 0.02269 0.08444 0.00000 0.00000 0.22018
104 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079
71 72 73 74 75
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.82247 1.83826 1.85323 1.87829 1.91199
1 1 C 1S -0.02601 -0.01802 0.00000 -0.02803 -0.00222
2 2S 0.17539 0.05279 0.00000 -0.47097 0.18390
3 3S 2.18497 1.65845 0.00000 -0.25844 1.78510
4 4PX 0.00000 0.00000 0.00555 0.00000 0.00000
5 4PY 0.03169 -0.06665 0.00000 0.24837 -0.16340
6 4PZ -0.21910 -0.03880 0.00000 0.06891 0.01479
7 5PX 0.00000 0.00000 0.11174 0.00000 0.00000
8 5PY -0.53940 1.22347 0.00000 -1.09781 -1.31368
9 5PZ -0.25083 -0.39710 0.00000 -0.67553 0.09250
10 6D 0 -0.08153 0.22139 0.00000 -0.05834 -0.18839
11 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000
12 6D-1 0.09584 -0.08147 0.00000 -0.35270 -0.06937
13 6D+2 -0.08408 0.03707 0.00000 -0.27043 0.11091
14 6D-2 0.00000 0.00000 0.07680 0.00000 0.00000
15 2 C 1S 0.02601 -0.01802 0.00000 -0.02803 0.00222
16 2S -0.17539 0.05279 0.00000 -0.47097 -0.18390
17 3S -2.18497 1.65845 0.00000 -0.25844 -1.78510
18 4PX 0.00000 0.00000 0.00555 0.00000 0.00000
19 4PY 0.03169 0.06665 0.00000 -0.24837 -0.16340
20 4PZ 0.21910 -0.03880 0.00000 0.06891 -0.01479
21 5PX 0.00000 0.00000 0.11174 0.00000 0.00000
22 5PY -0.53940 -1.22347 0.00000 1.09781 -1.31368
23 5PZ 0.25083 -0.39710 0.00000 -0.67553 -0.09250
24 6D 0 0.08153 0.22139 0.00000 -0.05834 0.18839
25 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000
26 6D-1 0.09584 0.08147 0.00000 0.35270 -0.06937
27 6D+2 0.08408 0.03707 0.00000 -0.27043 -0.11091
28 6D-2 0.00000 0.00000 -0.07680 0.00000 0.00000
29 3 C 1S -0.00155 0.00437 0.00000 -0.01639 0.03647
30 2S 0.07828 -0.13603 0.00000 -0.19372 0.67572
31 3S -0.44110 -0.59736 0.00000 -0.50408 -1.60101
32 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000
33 4PY -0.04653 0.04620 0.00000 -0.00285 -0.07760
34 4PZ -0.13340 -0.22434 0.00000 -0.20811 0.18794
35 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000
36 5PY 0.40396 -0.60397 0.00000 0.89384 1.34578
37 5PZ -1.24640 -1.55311 0.00000 0.81609 0.49286
38 6D 0 -0.08631 0.17844 0.00000 0.28387 -0.01515
39 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000
40 6D-1 0.34335 0.20671 0.00000 -0.02364 -0.06156
41 6D+2 -0.17876 -0.09425 0.00000 -0.06985 0.48767
42 6D-2 0.00000 0.00000 -0.15561 0.00000 0.00000
43 4 C 1S 0.00155 0.00437 0.00000 -0.01639 -0.03647
44 2S -0.07828 -0.13603 0.00000 -0.19372 -0.67572
45 3S 0.44110 -0.59736 0.00000 -0.50408 1.60101
46 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000
47 4PY -0.04653 -0.04620 0.00000 0.00285 -0.07760
48 4PZ 0.13340 -0.22434 0.00000 -0.20811 -0.18794
49 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000
50 5PY 0.40396 0.60397 0.00000 -0.89384 1.34578
51 5PZ 1.24640 -1.55311 0.00000 0.81609 -0.49286
52 6D 0 0.08631 0.17844 0.00000 0.28387 0.01515
53 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000
54 6D-1 0.34335 -0.20671 0.00000 0.02364 -0.06156
55 6D+2 0.17876 -0.09425 0.00000 -0.06985 -0.48767
56 6D-2 0.00000 0.00000 0.15561 0.00000 0.00000
57 5 N 1S 0.02184 0.02483 0.00000 -0.00601 -0.02360
58 2S -0.03759 0.16253 0.00000 -0.69826 -0.42125
59 3S -0.76797 -1.32484 0.00000 1.44955 2.01408
60 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000
61 4PY -0.02097 -0.12639 0.00000 -0.10520 -0.13501
62 4PZ -0.31731 -0.13211 0.00000 -0.13932 0.11437
63 5PX 0.00000 0.00000 0.10985 0.00000 0.00000
64 5PY -0.07742 -0.12682 0.00000 0.22334 0.01428
65 5PZ 0.20105 -0.24296 0.00000 0.40505 0.48437
66 6D 0 0.01146 -0.12721 0.00000 -0.06196 -0.05377
67 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000
68 6D-1 -0.02153 0.19104 0.00000 0.04416 0.07496
69 6D+2 0.01857 -0.04159 0.00000 0.03563 0.05346
70 6D-2 0.00000 0.00000 -0.09077 0.00000 0.00000
71 6 N 1S -0.02184 0.02483 0.00000 -0.00601 0.02360
72 2S 0.03759 0.16253 0.00000 -0.69826 0.42125
73 3S 0.76797 -1.32484 0.00000 1.44955 -2.01408
74 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000
75 4PY -0.02097 0.12639 0.00000 0.10520 -0.13501
76 4PZ 0.31731 -0.13211 0.00000 -0.13932 -0.11437
77 5PX 0.00000 0.00000 0.10985 0.00000 0.00000
78 5PY -0.07742 0.12682 0.00000 -0.22334 0.01428
79 5PZ -0.20105 -0.24296 0.00000 0.40505 -0.48437
80 6D 0 -0.01146 -0.12721 0.00000 -0.06196 0.05377
81 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000
82 6D-1 -0.02153 -0.19104 0.00000 -0.04416 0.07496
83 6D+2 -0.01857 -0.04159 0.00000 0.03563 -0.05346
84 6D-2 0.00000 0.00000 0.09077 0.00000 0.00000
85 7 H 1S -0.19318 0.23456 0.00000 -0.06213 0.16030
86 2S -0.08116 0.08756 0.00000 -0.30112 -0.39764
87 3PX 0.00000 0.00000 0.57775 0.00000 0.00000
88 3PY -0.03754 0.03967 0.00000 0.05918 0.20899
89 3PZ 0.57634 0.47198 0.00000 0.02111 0.07567
90 8 H 1S 0.19318 0.23456 0.00000 -0.06213 -0.16030
91 2S 0.08116 0.08756 0.00000 -0.30112 0.39764
92 3PX 0.00000 0.00000 0.57775 0.00000 0.00000
93 3PY -0.03754 -0.03967 0.00000 -0.05918 0.20899
94 3PZ -0.57634 0.47198 0.00000 0.02111 -0.07567
95 9 H 1S -0.14170 -0.27459 0.00000 0.49576 0.09059
96 2S 0.12985 -0.07327 0.00000 0.24981 0.04599
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98 3PY 0.14268 -0.31415 0.00000 0.25951 0.39065
99 3PZ -0.04725 0.22080 0.00000 0.08993 -0.09473
100 10 H 1S 0.14170 -0.27459 0.00000 0.49576 -0.09059
101 2S -0.12985 -0.07327 0.00000 0.24981 -0.04599
102 3PX 0.00000 0.00000 0.33911 0.00000 0.00000
103 3PY 0.14268 0.31415 0.00000 -0.25951 0.39065
104 3PZ 0.04725 0.22080 0.00000 0.08993 0.09473
76 77 78 79 80
(A1)--V (B1)--V (A2)--V (B2)--V (B2)--V
Eigenvalues -- 1.91792 1.94021 1.97829 1.97830 2.03823
1 1 C 1S 0.01496 0.00000 0.00000 0.00119 0.04032
2 2S 0.54332 0.00000 0.00000 0.07545 0.80604
3 3S -0.10201 0.00000 0.00000 -1.35458 -5.99279
4 4PX 0.00000 -0.21819 -0.09005 0.00000 0.00000
5 4PY 0.06011 0.00000 0.00000 -0.03302 -0.46127
6 4PZ -0.19535 0.00000 0.00000 0.07052 0.13244
7 5PX 0.00000 -0.21071 0.02579 0.00000 0.00000
8 5PY 0.23076 0.00000 0.00000 2.88877 0.00944
9 5PZ 0.00593 0.00000 0.00000 -2.01595 4.59120
10 6D 0 -0.20780 0.00000 0.00000 0.08731 -0.26841
11 6D+1 0.00000 -0.17126 -0.19975 0.00000 0.00000
12 6D-1 -0.21717 0.00000 0.00000 -0.28189 -0.04144
13 6D+2 0.17712 0.00000 0.00000 -0.00250 -0.32672
14 6D-2 0.00000 -0.36001 -0.21760 0.00000 0.00000
15 2 C 1S 0.01496 0.00000 0.00000 -0.00119 -0.04032
16 2S 0.54332 0.00000 0.00000 -0.07545 -0.80604
17 3S -0.10201 0.00000 0.00000 1.35458 5.99279
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19 4PY -0.06011 0.00000 0.00000 -0.03302 -0.46127
20 4PZ -0.19535 0.00000 0.00000 -0.07052 -0.13244
21 5PX 0.00000 -0.21071 -0.02579 0.00000 0.00000
22 5PY -0.23076 0.00000 0.00000 2.88877 0.00944
23 5PZ 0.00593 0.00000 0.00000 2.01595 -4.59120
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26 6D-1 0.21717 0.00000 0.00000 -0.28189 -0.04144
27 6D+2 0.17712 0.00000 0.00000 0.00250 0.32672
28 6D-2 0.00000 0.36001 -0.21760 0.00000 0.00000
29 3 C 1S -0.00713 0.00000 0.00000 0.00214 -0.07312
30 2S -0.14877 0.00000 0.00000 0.05302 -0.54597
31 3S 0.32702 0.00000 0.00000 -1.62344 6.71749
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37 5PZ -0.29226 0.00000 0.00000 -1.69340 1.82294
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45 3S 0.32702 0.00000 0.00000 1.62344 -6.71749
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51 5PZ -0.29226 0.00000 0.00000 1.69340 -1.82294
52 6D 0 -0.11500 0.00000 0.00000 -0.33555 -0.21750
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55 6D+2 -0.19256 0.00000 0.00000 -0.11676 0.15980
56 6D-2 0.00000 0.04772 -0.45296 0.00000 0.00000
57 5 N 1S 0.00240 0.00000 0.00000 0.02567 0.06325
58 2S -0.06352 0.00000 0.00000 0.12750 0.99706
59 3S -0.21580 0.00000 0.00000 -1.63093 -5.07826
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61 4PY 0.04524 0.00000 0.00000 -0.18275 -0.11631
62 4PZ -0.23950 0.00000 0.00000 -0.23998 -0.12806
63 5PX 0.00000 -0.09827 0.22825 0.00000 0.00000
64 5PY -0.23617 0.00000 0.00000 0.08232 1.96279
65 5PZ 0.09856 0.00000 0.00000 -0.26918 -1.06817
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67 6D+1 0.00000 -0.27518 0.04970 0.00000 0.00000
68 6D-1 -0.25377 0.00000 0.00000 0.08241 -0.05369
69 6D+2 -0.04558 0.00000 0.00000 0.02329 -0.07879
70 6D-2 0.00000 0.13765 -0.09648 0.00000 0.00000
71 6 N 1S 0.00240 0.00000 0.00000 -0.02567 -0.06325
72 2S -0.06352 0.00000 0.00000 -0.12750 -0.99706
73 3S -0.21580 0.00000 0.00000 1.63093 5.07826
74 4PX 0.00000 0.12011 0.06912 0.00000 0.00000
75 4PY -0.04524 0.00000 0.00000 -0.18275 -0.11631
76 4PZ -0.23950 0.00000 0.00000 0.23998 0.12806
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79 5PZ 0.09856 0.00000 0.00000 0.26918 1.06817
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82 6D-1 0.25377 0.00000 0.00000 0.08241 -0.05369
83 6D+2 -0.04558 0.00000 0.00000 -0.02329 0.07879
84 6D-2 0.00000 -0.13765 -0.09648 0.00000 0.00000
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98 3PY -0.14915 0.00000 0.00000 -0.34661 0.25438
99 3PZ 0.32318 0.00000 0.00000 0.36165 -0.16235
100 10 H 1S 0.21109 0.00000 0.00000 -0.27003 0.23932
101 2S -0.11711 0.00000 0.00000 -0.03544 0.91570
102 3PX 0.00000 0.65384 -0.35416 0.00000 0.00000
103 3PY 0.14915 0.00000 0.00000 -0.34661 0.25438
104 3PZ 0.32318 0.00000 0.00000 -0.36165 0.16235
81 82 83 84 85
(A1)--V (A2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 2.12270 2.16690 2.17451 2.18666 2.20313
1 1 C 1S -0.03273 0.00000 0.05500 -0.07507 0.00000
2 2S 0.15816 0.00000 0.35652 -0.43996 0.00000
3 3S 1.47572 0.00000 -2.00101 5.68068 0.00000
4 4PX 0.00000 -0.10833 0.00000 0.00000 0.09713
5 4PY 0.21892 0.00000 -0.30914 -0.61019 0.00000
6 4PZ -0.36232 0.00000 0.32975 0.23285 0.00000
7 5PX 0.00000 -0.01432 0.00000 0.00000 0.03782
8 5PY 0.22192 0.00000 -0.10328 -3.75882 0.00000
9 5PZ -0.68038 0.00000 1.23083 -1.43392 0.00000
10 6D 0 0.57711 0.00000 -0.21785 -0.27669 0.00000
11 6D+1 0.00000 -0.37731 0.00000 0.00000 -0.42184
12 6D-1 -0.42991 0.00000 0.06992 0.14579 0.00000
13 6D+2 -0.07638 0.00000 0.40087 -0.61797 0.00000
14 6D-2 0.00000 0.90968 0.00000 0.00000 0.03146
15 2 C 1S -0.03273 0.00000 0.05500 0.07507 0.00000
16 2S 0.15816 0.00000 0.35652 0.43996 0.00000
17 3S 1.47572 0.00000 -2.00101 -5.68068 0.00000
18 4PX 0.00000 0.10833 0.00000 0.00000 0.09713
19 4PY -0.21892 0.00000 0.30914 -0.61019 0.00000
20 4PZ -0.36232 0.00000 0.32975 -0.23285 0.00000
21 5PX 0.00000 0.01432 0.00000 0.00000 0.03782
22 5PY -0.22192 0.00000 0.10328 -3.75882 0.00000
23 5PZ -0.68038 0.00000 1.23083 1.43392 0.00000
24 6D 0 0.57711 0.00000 -0.21785 0.27669 0.00000
25 6D+1 0.00000 0.37731 0.00000 0.00000 -0.42184
26 6D-1 0.42991 0.00000 -0.06992 0.14579 0.00000
27 6D+2 -0.07638 0.00000 0.40087 0.61797 0.00000
28 6D-2 0.00000 0.90968 0.00000 0.00000 -0.03146
29 3 C 1S 0.03582 0.00000 -0.04565 -0.03538 0.00000
30 2S -0.27553 0.00000 -0.25611 -0.15378 0.00000
31 3S -1.14717 0.00000 2.72179 -1.23319 0.00000
32 4PX 0.00000 -0.20540 0.00000 0.00000 0.03499
33 4PY 0.24304 0.00000 -0.20086 0.02068 0.00000
34 4PZ -0.41117 0.00000 0.24498 -0.00070 0.00000
35 5PX 0.00000 -0.17994 0.00000 0.00000 0.05237
36 5PY 0.50075 0.00000 -0.91081 1.44053 0.00000
37 5PZ -0.93527 0.00000 0.47333 0.90367 0.00000
38 6D 0 -0.45566 0.00000 0.27639 0.32724 0.00000
39 6D+1 0.00000 -0.36790 0.00000 0.00000 -0.47495
40 6D-1 0.06547 0.00000 -0.52719 0.02606 0.00000
41 6D+2 0.21088 0.00000 -0.30691 -0.30409 0.00000
42 6D-2 0.00000 0.05215 0.00000 0.00000 0.54424
43 4 C 1S 0.03582 0.00000 -0.04565 0.03538 0.00000
44 2S -0.27553 0.00000 -0.25611 0.15378 0.00000
45 3S -1.14717 0.00000 2.72179 1.23319 0.00000
46 4PX 0.00000 0.20540 0.00000 0.00000 0.03499
47 4PY -0.24304 0.00000 0.20086 0.02068 0.00000
48 4PZ -0.41117 0.00000 0.24498 0.00070 0.00000
49 5PX 0.00000 0.17994 0.00000 0.00000 0.05237
50 5PY -0.50075 0.00000 0.91081 1.44053 0.00000
51 5PZ -0.93527 0.00000 0.47333 -0.90367 0.00000
52 6D 0 -0.45566 0.00000 0.27639 -0.32724 0.00000
53 6D+1 0.00000 0.36790 0.00000 0.00000 -0.47495
54 6D-1 -0.06547 0.00000 0.52719 0.02606 0.00000
55 6D+2 0.21088 0.00000 -0.30691 0.30409 0.00000
56 6D-2 0.00000 0.05215 0.00000 0.00000 -0.54424
57 5 N 1S -0.00161 0.00000 0.01483 -0.03699 0.00000
58 2S 0.37024 0.00000 0.07871 -1.02799 0.00000
59 3S -0.43622 0.00000 -0.80980 3.18842 0.00000
60 4PX 0.00000 -0.09002 0.00000 0.00000 -0.07203
61 4PY 0.12105 0.00000 0.16089 -0.12076 0.00000
62 4PZ 0.14773 0.00000 0.06869 -0.18606 0.00000
63 5PX 0.00000 0.04041 0.00000 0.00000 -0.07006
64 5PY -0.22455 0.00000 -0.29305 -0.54184 0.00000
65 5PZ -0.06485 0.00000 -0.31865 0.75547 0.00000
66 6D 0 0.07722 0.00000 -0.06762 -0.16906 0.00000
67 6D+1 0.00000 0.22752 0.00000 0.00000 -0.00493
68 6D-1 -0.03857 0.00000 -0.01017 0.00002 0.00000
69 6D+2 -0.00410 0.00000 -0.23541 0.09367 0.00000
70 6D-2 0.00000 0.11432 0.00000 0.00000 -0.33455
71 6 N 1S -0.00161 0.00000 0.01483 0.03699 0.00000
72 2S 0.37024 0.00000 0.07871 1.02799 0.00000
73 3S -0.43622 0.00000 -0.80980 -3.18842 0.00000
74 4PX 0.00000 0.09002 0.00000 0.00000 -0.07203
75 4PY -0.12105 0.00000 -0.16089 -0.12076 0.00000
76 4PZ 0.14773 0.00000 0.06869 0.18606 0.00000
77 5PX 0.00000 -0.04041 0.00000 0.00000 -0.07006
78 5PY 0.22455 0.00000 0.29305 -0.54184 0.00000
79 5PZ -0.06485 0.00000 -0.31865 -0.75547 0.00000
80 6D 0 0.07722 0.00000 -0.06762 0.16906 0.00000
81 6D+1 0.00000 -0.22752 0.00000 0.00000 -0.00493
82 6D-1 0.03857 0.00000 0.01017 0.00002 0.00000
83 6D+2 -0.00410 0.00000 -0.23541 -0.09367 0.00000
84 6D-2 0.00000 0.11432 0.00000 0.00000 0.33455
85 7 H 1S -0.01771 0.00000 -0.16475 -0.23548 0.00000
86 2S -0.13057 0.00000 0.24182 -0.22370 0.00000
87 3PX 0.00000 0.11781 0.00000 0.00000 -0.51709
88 3PY -0.06324 0.00000 -0.11657 -0.01507 0.00000
89 3PZ 0.26232 0.00000 0.32175 -0.16775 0.00000
90 8 H 1S -0.01771 0.00000 -0.16475 0.23548 0.00000
91 2S -0.13057 0.00000 0.24182 0.22370 0.00000
92 3PX 0.00000 -0.11781 0.00000 0.00000 -0.51709
93 3PY 0.06324 0.00000 0.11657 -0.01507 0.00000
94 3PZ 0.26232 0.00000 0.32175 0.16775 0.00000
95 9 H 1S -0.06994 0.00000 0.07299 0.10125 0.00000
96 2S 0.12120 0.00000 -0.33310 0.80972 0.00000
97 3PX 0.00000 -0.07133 0.00000 0.00000 0.21111
98 3PY 0.37839 0.00000 0.31755 0.09595 0.00000
99 3PZ -0.14961 0.00000 -0.12966 0.03713 0.00000
100 10 H 1S -0.06994 0.00000 0.07299 -0.10125 0.00000
101 2S 0.12120 0.00000 -0.33310 -0.80972 0.00000
102 3PX 0.00000 0.07133 0.00000 0.00000 0.21111
103 3PY -0.37839 0.00000 -0.31755 0.09595 0.00000
104 3PZ -0.14961 0.00000 -0.12966 -0.03713 0.00000
86 87 88 89 90
(B2)--V (B2)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 2.26264 2.31734 2.35971 2.38650 2.44709
1 1 C 1S -0.07428 -0.02143 0.00000 -0.02127 0.00000
2 2S -0.30116 -0.88502 0.00000 -0.30228 0.00000
3 3S 5.10134 0.77568 0.00000 1.49553 0.00000
4 4PX 0.00000 0.00000 -0.08180 0.00000 -0.09877
5 4PY -0.34053 -0.13003 0.00000 -0.09544 0.00000
6 4PZ -0.59272 0.16678 0.00000 -0.08886 0.00000
7 5PX 0.00000 0.00000 0.05167 0.00000 0.00387
8 5PY -1.02990 -0.39832 0.00000 0.29225 0.00000
9 5PZ -2.14404 0.00774 0.00000 -0.65167 0.00000
10 6D 0 0.28099 0.18724 0.00000 0.10816 0.00000
11 6D+1 0.00000 0.00000 0.76981 0.00000 -0.07762
12 6D-1 -0.01769 0.25218 0.00000 0.06180 0.00000
13 6D+2 -0.60787 0.09511 0.00000 -0.00847 0.00000
14 6D-2 0.00000 0.00000 0.29704 0.00000 -0.16523
15 2 C 1S 0.07428 0.02143 0.00000 -0.02127 0.00000
16 2S 0.30116 0.88502 0.00000 -0.30228 0.00000
17 3S -5.10134 -0.77568 0.00000 1.49553 0.00000
18 4PX 0.00000 0.00000 0.08180 0.00000 -0.09877
19 4PY -0.34053 -0.13003 0.00000 0.09544 0.00000
20 4PZ 0.59272 -0.16678 0.00000 -0.08886 0.00000
21 5PX 0.00000 0.00000 -0.05167 0.00000 0.00387
22 5PY -1.02990 -0.39832 0.00000 -0.29225 0.00000
23 5PZ 2.14404 -0.00774 0.00000 -0.65167 0.00000
24 6D 0 -0.28099 -0.18724 0.00000 0.10816 0.00000
25 6D+1 0.00000 0.00000 -0.76981 0.00000 -0.07762
26 6D-1 -0.01769 0.25218 0.00000 -0.06180 0.00000
27 6D+2 0.60787 -0.09511 0.00000 -0.00847 0.00000
28 6D-2 0.00000 0.00000 0.29704 0.00000 0.16523
29 3 C 1S 0.05520 -0.02994 0.00000 0.01502 0.00000
30 2S 0.29382 -0.02340 0.00000 0.58114 0.00000
31 3S -3.57886 1.50705 0.00000 -1.08348 0.00000
32 4PX 0.00000 0.00000 0.06123 0.00000 -0.08904
33 4PY 0.31759 0.03204 0.00000 0.38328 0.00000
34 4PZ -0.27008 0.05864 0.00000 -0.05835 0.00000
35 5PX 0.00000 0.00000 -0.11104 0.00000 -0.14824
36 5PY 1.45224 -0.52784 0.00000 0.95697 0.00000
37 5PZ -0.78040 -0.58313 0.00000 -0.95616 0.00000
38 6D 0 -0.40922 0.49381 0.00000 0.11501 0.00000
39 6D+1 0.00000 0.00000 0.33763 0.00000 0.47588
40 6D-1 0.31412 -0.41929 0.00000 -0.10125 0.00000
41 6D+2 0.33909 -0.09267 0.00000 0.15479 0.00000
42 6D-2 0.00000 0.00000 -0.31281 0.00000 0.42814
43 4 C 1S -0.05520 0.02994 0.00000 0.01502 0.00000
44 2S -0.29382 0.02340 0.00000 0.58114 0.00000
45 3S 3.57886 -1.50705 0.00000 -1.08348 0.00000
46 4PX 0.00000 0.00000 -0.06123 0.00000 -0.08904
47 4PY 0.31759 0.03204 0.00000 -0.38328 0.00000
48 4PZ 0.27008 -0.05864 0.00000 -0.05835 0.00000
49 5PX 0.00000 0.00000 0.11104 0.00000 -0.14824
50 5PY 1.45224 -0.52784 0.00000 -0.95697 0.00000
51 5PZ 0.78040 0.58313 0.00000 -0.95616 0.00000
52 6D 0 0.40922 -0.49381 0.00000 0.11501 0.00000
53 6D+1 0.00000 0.00000 -0.33763 0.00000 0.47588
54 6D-1 0.31412 -0.41929 0.00000 0.10125 0.00000
55 6D+2 -0.33909 0.09267 0.00000 0.15479 0.00000
56 6D-2 0.00000 0.00000 -0.31281 0.00000 -0.42814
57 5 N 1S -0.00333 -0.00011 0.00000 -0.00164 0.00000
58 2S -0.03454 0.37675 0.00000 -0.40651 0.00000
59 3S 0.65685 -0.80550 0.00000 0.18445 0.00000
60 4PX 0.00000 0.00000 -0.04407 0.00000 0.05301
61 4PY 0.08020 -0.15908 0.00000 0.23240 0.00000
62 4PZ 0.03713 0.12384 0.00000 -0.07604 0.00000
63 5PX 0.00000 0.00000 0.29898 0.00000 0.25276
64 5PY 0.22974 -0.82947 0.00000 -0.61322 0.00000
65 5PZ 0.41854 -0.80758 0.00000 0.24564 0.00000
66 6D 0 0.02941 -0.15111 0.00000 0.15326 0.00000
67 6D+1 0.00000 0.00000 0.22490 0.00000 0.64815
68 6D-1 0.00386 0.15672 0.00000 -0.27842 0.00000
69 6D+2 0.06616 -0.15153 0.00000 -0.29524 0.00000
70 6D-2 0.00000 0.00000 -0.19448 0.00000 0.24948
71 6 N 1S 0.00333 0.00011 0.00000 -0.00164 0.00000
72 2S 0.03454 -0.37675 0.00000 -0.40651 0.00000
73 3S -0.65685 0.80550 0.00000 0.18445 0.00000
74 4PX 0.00000 0.00000 0.04407 0.00000 0.05301
75 4PY 0.08020 -0.15908 0.00000 -0.23240 0.00000
76 4PZ -0.03713 -0.12384 0.00000 -0.07604 0.00000
77 5PX 0.00000 0.00000 -0.29898 0.00000 0.25276
78 5PY 0.22974 -0.82947 0.00000 0.61322 0.00000
79 5PZ -0.41854 0.80758 0.00000 0.24564 0.00000
80 6D 0 -0.02941 0.15111 0.00000 0.15326 0.00000
81 6D+1 0.00000 0.00000 -0.22490 0.00000 0.64815
82 6D-1 0.00386 0.15672 0.00000 0.27842 0.00000
83 6D+2 -0.06616 0.15153 0.00000 -0.29524 0.00000
84 6D-2 0.00000 0.00000 -0.19448 0.00000 -0.24948
85 7 H 1S 0.05302 -0.01234 0.00000 -0.25068 0.00000
86 2S -0.37114 -0.01620 0.00000 -0.56074 0.00000
87 3PX 0.00000 0.00000 0.25468 0.00000 -0.18679
88 3PY 0.20489 0.14698 0.00000 0.60700 0.00000
89 3PZ -0.08103 0.39640 0.00000 0.18075 0.00000
90 8 H 1S -0.05302 0.01234 0.00000 -0.25068 0.00000
91 2S 0.37114 0.01620 0.00000 -0.56074 0.00000
92 3PX 0.00000 0.00000 -0.25468 0.00000 -0.18679
93 3PY 0.20489 0.14698 0.00000 -0.60700 0.00000
94 3PZ 0.08103 -0.39640 0.00000 0.18075 0.00000
95 9 H 1S -0.05532 -0.08305 0.00000 -0.05963 0.00000
96 2S 0.69133 0.22156 0.00000 0.18029 0.00000
97 3PX 0.00000 0.00000 -0.57074 0.00000 0.14551
98 3PY -0.28085 0.00682 0.00000 -0.12586 0.00000
99 3PZ -0.30811 -0.38793 0.00000 -0.12120 0.00000
100 10 H 1S 0.05532 0.08305 0.00000 -0.05963 0.00000
101 2S -0.69133 -0.22156 0.00000 0.18029 0.00000
102 3PX 0.00000 0.00000 0.57074 0.00000 0.14551
103 3PY -0.28085 0.00682 0.00000 0.12586 0.00000
104 3PZ 0.30811 0.38793 0.00000 -0.12120 0.00000
91 92 93 94 95
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 2.65698 2.69594 2.70103 2.70824 2.77948
1 1 C 1S 0.03045 0.02777 0.00000 -0.01869 -0.10594
2 2S 0.46593 0.01053 0.00000 0.42256 -0.21846
3 3S -1.12069 -1.21329 0.00000 1.08758 6.60359
4 4PX 0.00000 0.00000 0.05304 0.00000 0.00000
5 4PY -0.04118 0.16422 0.00000 0.50299 0.21647
6 4PZ 0.01833 0.02150 0.00000 0.64171 0.44372
7 5PX 0.00000 0.00000 0.12749 0.00000 0.00000
8 5PY -0.27527 0.62493 0.00000 0.37303 -1.31986
9 5PZ 0.47113 0.09930 0.00000 0.26756 -2.00317
10 6D 0 0.13032 -0.02714 0.00000 0.16309 0.58390
11 6D+1 0.00000 0.00000 -0.21464 0.00000 0.00000
12 6D-1 0.02262 0.14602 0.00000 0.46168 -0.29616
13 6D+2 0.22231 0.29408 0.00000 -0.26325 -0.60118
14 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000
15 2 C 1S 0.03045 -0.02777 0.00000 -0.01869 0.10594
16 2S 0.46593 -0.01053 0.00000 0.42256 0.21846
17 3S -1.12069 1.21329 0.00000 1.08758 -6.60359
18 4PX 0.00000 0.00000 -0.05304 0.00000 0.00000
19 4PY 0.04118 0.16422 0.00000 -0.50299 0.21647
20 4PZ 0.01833 -0.02150 0.00000 0.64171 -0.44372
21 5PX 0.00000 0.00000 -0.12749 0.00000 0.00000
22 5PY 0.27527 0.62493 0.00000 -0.37303 -1.31986
23 5PZ 0.47113 -0.09930 0.00000 0.26756 2.00317
24 6D 0 0.13032 0.02714 0.00000 0.16309 -0.58390
25 6D+1 0.00000 0.00000 0.21464 0.00000 0.00000
26 6D-1 -0.02262 0.14602 0.00000 -0.46168 -0.29616
27 6D+2 0.22231 -0.29408 0.00000 -0.26325 0.60118
28 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000
29 3 C 1S -0.00824 -0.02307 0.00000 0.01715 0.02890
30 2S -0.42183 0.24529 0.00000 0.38368 0.04539
31 3S 0.24089 0.43690 0.00000 -0.20650 -2.92558
32 4PX 0.00000 0.00000 -0.08300 0.00000 0.00000
33 4PY 0.60178 0.74319 0.00000 0.15872 0.36250
34 4PZ 0.45115 0.21448 0.00000 0.02716 -0.42841
35 5PX 0.00000 0.00000 -0.21255 0.00000 0.00000
36 5PY 0.09636 0.59484 0.00000 0.14810 1.76352
37 5PZ 1.16078 -0.10750 0.00000 -0.26136 -1.00135
38 6D 0 -0.24637 -0.04366 0.00000 -0.32216 -0.42471
39 6D+1 0.00000 0.00000 0.27248 0.00000 0.00000
40 6D-1 -0.05823 -0.12124 0.00000 -0.08993 -0.25849
41 6D+2 -0.15852 -0.41243 0.00000 -0.10648 -0.03665
42 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000
43 4 C 1S -0.00824 0.02307 0.00000 0.01715 -0.02890
44 2S -0.42183 -0.24529 0.00000 0.38368 -0.04539
45 3S 0.24089 -0.43690 0.00000 -0.20650 2.92558
46 4PX 0.00000 0.00000 0.08300 0.00000 0.00000
47 4PY -0.60178 0.74319 0.00000 -0.15872 0.36250
48 4PZ 0.45115 -0.21448 0.00000 0.02716 0.42841
49 5PX 0.00000 0.00000 0.21255 0.00000 0.00000
50 5PY -0.09636 0.59484 0.00000 -0.14810 1.76352
51 5PZ 1.16078 0.10750 0.00000 -0.26136 1.00135
52 6D 0 -0.24637 0.04366 0.00000 -0.32216 0.42471
53 6D+1 0.00000 0.00000 -0.27248 0.00000 0.00000
54 6D-1 0.05823 -0.12124 0.00000 0.08993 -0.25849
55 6D+2 -0.15852 0.41243 0.00000 -0.10648 0.03665
56 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000
57 5 N 1S -0.04130 -0.03893 0.00000 0.00368 -0.01444
58 2S -0.38491 -0.49371 0.00000 0.10251 0.07128
59 3S 1.73388 1.88635 0.00000 -0.09990 1.24718
60 4PX 0.00000 0.00000 0.00346 0.00000 0.00000
61 4PY -0.08537 -0.06031 0.00000 0.13907 0.11019
62 4PZ 0.09930 -0.05228 0.00000 0.11607 0.18175
63 5PX 0.00000 0.00000 0.49633 0.00000 0.00000
64 5PY 0.73036 -0.83455 0.00000 -0.12132 -0.65923
65 5PZ 0.65887 0.60762 0.00000 -0.07156 0.24825
66 6D 0 0.46576 0.28099 0.00000 -0.15736 -0.05485
67 6D+1 0.00000 0.00000 0.68209 0.00000 0.00000
68 6D-1 0.52644 -0.20934 0.00000 0.00972 -0.08077
69 6D+2 -0.08201 -0.31857 0.00000 -0.07443 -0.01196
70 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000
71 6 N 1S -0.04130 0.03893 0.00000 0.00368 0.01444
72 2S -0.38491 0.49371 0.00000 0.10251 -0.07128
73 3S 1.73388 -1.88635 0.00000 -0.09990 -1.24718
74 4PX 0.00000 0.00000 -0.00346 0.00000 0.00000
75 4PY 0.08537 -0.06031 0.00000 -0.13907 0.11019
76 4PZ 0.09930 0.05228 0.00000 0.11607 -0.18175
77 5PX 0.00000 0.00000 -0.49633 0.00000 0.00000
78 5PY -0.73036 -0.83455 0.00000 0.12132 -0.65923
79 5PZ 0.65887 -0.60762 0.00000 -0.07156 -0.24825
80 6D 0 0.46576 -0.28099 0.00000 -0.15736 0.05485
81 6D+1 0.00000 0.00000 -0.68209 0.00000 0.00000
82 6D-1 -0.52644 -0.20934 0.00000 -0.00972 -0.08077
83 6D+2 -0.08201 0.31857 0.00000 -0.07443 0.01196
84 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000
85 7 H 1S -0.36378 -0.82386 0.00000 -0.31464 -0.36954
86 2S -0.10211 -0.50281 0.00000 -0.08073 -0.45658
87 3PX 0.00000 0.00000 -0.21152 0.00000 0.00000
88 3PY 0.38539 0.85174 0.00000 0.30863 0.23065
89 3PZ -0.21350 -0.07899 0.00000 -0.01193 0.24603
90 8 H 1S -0.36378 0.82386 0.00000 -0.31464 0.36954
91 2S -0.10211 0.50281 0.00000 -0.08073 0.45658
92 3PX 0.00000 0.00000 0.21152 0.00000 0.00000
93 3PY -0.38539 0.85174 0.00000 -0.30863 0.23065
94 3PZ -0.21350 0.07899 0.00000 -0.01193 -0.24603
95 9 H 1S -0.05059 0.02364 0.00000 -1.01921 -0.66999
96 2S -0.11903 -0.05699 0.00000 -0.48974 0.15303
97 3PX 0.00000 0.00000 0.18511 0.00000 0.00000
98 3PY 0.21569 -0.06348 0.00000 0.43906 0.56914
99 3PZ 0.03536 0.02465 0.00000 0.93929 0.54403
100 10 H 1S -0.05059 -0.02364 0.00000 -1.01921 0.66999
101 2S -0.11903 0.05699 0.00000 -0.48974 -0.15303
102 3PX 0.00000 0.00000 -0.18511 0.00000 0.00000
103 3PY -0.21569 -0.06348 0.00000 -0.43906 0.56914
104 3PZ 0.03536 -0.02465 0.00000 0.93929 -0.54403
96 97 98 99 100
(A1)--V (A2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.79459 2.94553 3.00320 3.00838 3.03059
1 1 C 1S 0.04408 0.00000 -0.05289 0.04170 0.02142
2 2S 0.44296 0.00000 -0.41331 0.67350 0.50408
3 3S -1.44245 0.00000 4.58631 -0.89782 -0.50129
4 4PX 0.00000 -0.03217 0.00000 0.00000 0.00000
5 4PY -0.26556 0.00000 -0.44853 -0.02944 -0.39029
6 4PZ 0.19384 0.00000 -0.02902 -0.33998 0.26039
7 5PX 0.00000 -0.05626 0.00000 0.00000 0.00000
8 5PY -0.06502 0.00000 -0.60915 -0.29397 1.62792
9 5PZ 0.75995 0.00000 -2.63485 0.15670 -0.58426
10 6D 0 0.26926 0.00000 -0.33714 0.33938 -0.80556
11 6D+1 0.00000 0.20936 0.00000 0.00000 0.00000
12 6D-1 0.11367 0.00000 -0.45611 -0.09611 0.84039
13 6D+2 0.37849 0.00000 -0.40097 0.29036 -0.55005
14 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000
15 2 C 1S 0.04408 0.00000 0.05289 0.04170 -0.02142
16 2S 0.44296 0.00000 0.41331 0.67350 -0.50408
17 3S -1.44245 0.00000 -4.58631 -0.89782 0.50129
18 4PX 0.00000 0.03217 0.00000 0.00000 0.00000
19 4PY 0.26556 0.00000 -0.44853 0.02944 -0.39029
20 4PZ 0.19384 0.00000 0.02902 -0.33998 -0.26039
21 5PX 0.00000 0.05626 0.00000 0.00000 0.00000
22 5PY 0.06502 0.00000 -0.60915 0.29397 1.62792
23 5PZ 0.75995 0.00000 2.63485 0.15670 0.58426
24 6D 0 0.26926 0.00000 0.33714 0.33938 0.80556
25 6D+1 0.00000 -0.20936 0.00000 0.00000 0.00000
26 6D-1 -0.11367 0.00000 -0.45611 0.09611 0.84039
27 6D+2 0.37849 0.00000 0.40097 0.29036 0.55005
28 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000
29 3 C 1S -0.06279 0.00000 0.04352 -0.00668 0.04698
30 2S 0.16919 0.00000 -0.27932 -0.09503 0.81615
31 3S 2.89362 0.00000 -4.46626 0.28992 -0.72576
32 4PX 0.00000 -0.05705 0.00000 0.00000 0.00000
33 4PY 0.24225 0.00000 -0.19090 -0.04662 -0.13053
34 4PZ -0.32958 0.00000 0.19679 -0.23386 0.34389
35 5PX 0.00000 0.03056 0.00000 0.00000 0.00000
36 5PY -0.73341 0.00000 1.77894 -0.02507 -0.02019
37 5PZ 0.13317 0.00000 -1.12317 0.53534 -1.18403
38 6D 0 0.44020 0.00000 0.03464 -0.14922 -0.18198
39 6D+1 0.00000 0.47055 0.00000 0.00000 0.00000
40 6D-1 0.27706 0.00000 -0.54850 0.92729 -0.54590
41 6D+2 -0.43880 0.00000 0.50101 -0.03675 -0.06312
42 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000
43 4 C 1S -0.06279 0.00000 -0.04352 -0.00668 -0.04698
44 2S 0.16919 0.00000 0.27932 -0.09503 -0.81615
45 3S 2.89362 0.00000 4.46626 0.28992 0.72576
46 4PX 0.00000 0.05705 0.00000 0.00000 0.00000
47 4PY -0.24225 0.00000 -0.19090 0.04662 -0.13053
48 4PZ -0.32958 0.00000 -0.19679 -0.23386 -0.34389
49 5PX 0.00000 -0.03056 0.00000 0.00000 0.00000
50 5PY 0.73341 0.00000 1.77894 0.02507 -0.02019
51 5PZ 0.13317 0.00000 1.12317 0.53534 1.18403
52 6D 0 0.44020 0.00000 -0.03464 -0.14922 0.18198
53 6D+1 0.00000 -0.47055 0.00000 0.00000 0.00000
54 6D-1 -0.27706 0.00000 -0.54850 -0.92729 -0.54590
55 6D+2 -0.43880 0.00000 -0.50101 -0.03675 0.06312
56 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000
57 5 N 1S 0.03584 0.00000 -0.07761 -0.00083 0.00423
58 2S 0.47852 0.00000 -0.64358 -0.56948 0.40708
59 3S -1.70535 0.00000 4.04669 0.44045 -0.24095
60 4PX 0.00000 -0.00454 0.00000 0.00000 0.00000
61 4PY -0.35062 0.00000 -0.00550 0.13052 0.07445
62 4PZ -0.21168 0.00000 0.16835 -0.22802 0.20921
63 5PX 0.00000 -0.09693 0.00000 0.00000 0.00000
64 5PY -0.08621 0.00000 -1.54844 0.05400 -0.77041
65 5PZ -0.70439 0.00000 1.24559 -0.04407 -0.40004
66 6D 0 -0.17212 0.00000 0.46555 -0.46042 -0.13919
67 6D+1 0.00000 0.29437 0.00000 0.00000 0.00000
68 6D-1 -0.30360 0.00000 -0.18018 0.00002 0.03875
69 6D+2 0.40229 0.00000 -0.38349 -0.32417 -0.09608
70 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000
71 6 N 1S 0.03584 0.00000 0.07761 -0.00083 -0.00423
72 2S 0.47852 0.00000 0.64358 -0.56948 -0.40708
73 3S -1.70535 0.00000 -4.04669 0.44045 0.24095
74 4PX 0.00000 0.00454 0.00000 0.00000 0.00000
75 4PY 0.35062 0.00000 -0.00550 -0.13052 0.07445
76 4PZ -0.21168 0.00000 -0.16835 -0.22802 -0.20921
77 5PX 0.00000 0.09693 0.00000 0.00000 0.00000
78 5PY 0.08621 0.00000 -1.54844 -0.05400 -0.77041
79 5PZ -0.70439 0.00000 -1.24559 -0.04407 0.40004
80 6D 0 -0.17212 0.00000 -0.46555 -0.46042 0.13919
81 6D+1 0.00000 -0.29437 0.00000 0.00000 0.00000
82 6D-1 0.30360 0.00000 -0.18018 -0.00002 0.03875
83 6D+2 0.40229 0.00000 0.38349 -0.32417 0.09608
84 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000
85 7 H 1S -0.48349 0.00000 0.53086 0.03827 -0.14727
86 2S -0.11927 0.00000 -0.18052 0.04396 -0.04848
87 3PX 0.00000 0.05434 0.00000 0.00000 0.00000
88 3PY 0.50526 0.00000 -0.54293 -0.10029 0.20297
89 3PZ -0.14195 0.00000 0.41171 -0.51739 0.24410
90 8 H 1S -0.48349 0.00000 -0.53086 0.03827 0.14727
91 2S -0.11927 0.00000 0.18052 0.04396 0.04848
92 3PX 0.00000 -0.05434 0.00000 0.00000 0.00000
93 3PY -0.50526 0.00000 -0.54293 0.10029 0.20297
94 3PZ -0.14195 0.00000 -0.41171 -0.51739 -0.24410
95 9 H 1S -0.12259 0.00000 0.46020 0.07707 -0.34302
96 2S -0.12483 0.00000 0.59253 0.09093 -0.14537
97 3PX 0.00000 -0.00457 0.00000 0.00000 0.00000
98 3PY 0.32239 0.00000 -0.22089 0.19746 -0.45106
99 3PZ -0.06383 0.00000 -0.13565 -0.12571 0.59682
100 10 H 1S -0.12259 0.00000 -0.46020 0.07707 0.34302
101 2S -0.12483 0.00000 -0.59253 0.09093 0.14537
102 3PX 0.00000 0.00457 0.00000 0.00000 0.00000
103 3PY -0.32239 0.00000 -0.22089 -0.19746 -0.45106
104 3PZ -0.06383 0.00000 0.13565 -0.12571 -0.59682
101 102 103 104
(A1)--V (B2)--V (B2)--V (B2)--V
Eigenvalues -- 3.20512 3.31100 3.45932 3.91230
1 1 C 1S 0.01252 -0.03624 -0.04378 -0.02917
2 2S -0.16979 0.01654 0.03190 -0.12521
3 3S -0.71076 2.09444 3.87234 0.36175
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.02636 0.15504 0.28752 0.17873
6 4PZ -0.39555 0.20677 -0.03457 0.33814
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY -0.11933 -0.99235 -0.40660 0.40933
9 5PZ 0.01344 -0.23885 -1.57443 0.21004
10 6D 0 -0.58302 0.28414 0.55112 0.63588
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.48549 0.54616 0.51892 1.40238
13 6D+2 -0.07953 -0.20622 -0.05443 0.12929
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01252 0.03624 0.04378 0.02917
16 2S -0.16979 -0.01654 -0.03190 0.12521
17 3S -0.71076 -2.09444 -3.87234 -0.36175
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY -0.02636 0.15504 0.28752 0.17873
20 4PZ -0.39555 -0.20677 0.03457 -0.33814
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.11933 -0.99235 -0.40660 0.40933
23 5PZ 0.01344 0.23885 1.57443 -0.21004
24 6D 0 -0.58302 -0.28414 -0.55112 -0.63588
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.48549 0.54616 0.51892 1.40238
27 6D+2 -0.07953 0.20622 0.05443 -0.12929
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01505 0.01699 0.04419 -0.00190
30 2S 0.32217 -0.45076 0.03668 0.14097
31 3S 1.16645 -1.70276 -3.07087 0.16901
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY 0.47446 0.24754 -0.14704 -0.32612
34 4PZ -0.09085 0.53354 0.03336 0.01364
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY 0.07458 0.53841 1.54894 -0.54638
37 5PZ 0.04939 0.90507 -0.91390 -0.36456
38 6D 0 -0.82687 -0.14989 0.01376 1.10847
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.26411 -0.11888 0.56459 0.20511
41 6D+2 -0.84290 0.18811 0.39937 0.62206
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01505 -0.01699 -0.04419 0.00190
44 2S 0.32217 0.45076 -0.03668 -0.14097
45 3S 1.16645 1.70276 3.07087 -0.16901
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY -0.47446 0.24754 -0.14704 -0.32612
48 4PZ -0.09085 -0.53354 -0.03336 -0.01364
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY -0.07458 0.53841 1.54894 -0.54638
51 5PZ 0.04939 -0.90507 0.91390 0.36456
52 6D 0 -0.82687 0.14989 -0.01376 -1.10847
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.26411 -0.11888 0.56459 0.20511
55 6D+2 -0.84290 -0.18811 -0.39937 -0.62206
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.01862 -0.02007 -0.10652 0.03771
58 2S 0.38640 -0.32654 -0.64341 -0.04738
59 3S -0.44224 0.94918 4.15104 -1.29974
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.14685 0.11769 -0.40704 -0.02297
62 4PZ 0.16545 0.04671 -0.07874 -0.10022
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.07322 1.37182 -2.15107 0.00601
65 5PZ -0.27664 0.97440 0.45838 -0.20733
66 6D 0 -0.29019 0.57131 -0.47688 0.26919
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.19617 0.77313 0.01672 -0.69900
69 6D+2 -0.00880 0.13220 -0.93038 0.44810
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.01862 0.02007 0.10652 -0.03771
72 2S 0.38640 0.32654 0.64341 0.04738
73 3S -0.44224 -0.94918 -4.15104 1.29974
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY -0.14685 0.11769 -0.40704 -0.02297
76 4PZ 0.16545 -0.04671 0.07874 0.10022
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY -0.07322 1.37182 -2.15107 0.00601
79 5PZ -0.27664 -0.97440 -0.45838 0.20733
80 6D 0 -0.29019 -0.57131 0.47688 -0.26919
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.19617 0.77313 0.01672 -0.69900
83 6D+2 -0.00880 -0.13220 0.93038 -0.44810
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -1.12980 0.14176 0.39094 0.81451
86 2S -0.23345 0.01395 -0.24588 0.16825
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY 0.80453 -0.09556 -0.41038 -0.43375
89 3PZ -0.01865 -0.05102 -0.22491 0.06363
90 8 H 1S -1.12980 -0.14176 -0.39094 -0.81451
91 2S -0.23345 -0.01395 0.24588 -0.16825
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY -0.80453 -0.09556 -0.41038 -0.43375
94 3PZ -0.01865 0.05102 0.22491 -0.06363
95 9 H 1S 0.69461 -0.61595 -0.63116 -1.10409
96 2S 0.13880 0.00561 0.22788 -0.18459
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY -0.43152 0.22801 0.25972 0.30344
99 3PZ -0.32171 0.40825 0.38394 0.53965
100 10 H 1S 0.69461 0.61595 0.63116 1.10409
101 2S 0.13880 -0.00561 -0.22788 0.18459
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY 0.43152 0.22801 0.25972 0.30344
104 3PZ -0.32171 -0.40825 -0.38394 -0.53965
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.06320
2 2S -0.11084 0.29499
3 3S -0.13362 0.22447 0.19589
4 4PX 0.00000 0.00000 0.00000 0.29023
5 4PY 0.00104 -0.00593 0.02871 0.00000 0.41466
6 4PZ 0.00225 -0.01135 0.00448 0.00000 -0.01095
7 5PX 0.00000 0.00000 0.00000 0.20786 0.00000
8 5PY 0.00293 -0.00118 0.01254 0.00000 0.15446
9 5PZ 0.01689 -0.02890 -0.02363 0.00000 -0.00850
10 6D 0 -0.00108 0.00359 0.00526 0.00000 0.02513
11 6D+1 0.00000 0.00000 0.00000 -0.01399 0.00000
12 6D-1 0.00223 -0.00380 0.00078 0.00000 -0.00127
13 6D+2 0.00366 -0.00936 -0.00437 0.00000 0.01579
14 6D-2 0.00000 0.00000 0.00000 -0.01033 0.00000
15 2 C 1S 0.01632 -0.03331 0.00095 0.00000 0.07545
16 2S -0.03331 0.06168 0.00799 0.00000 -0.15574
17 3S 0.00095 0.00799 -0.02298 0.00000 -0.10794
18 4PX 0.00000 0.00000 0.00000 0.21161 0.00000
19 4PY -0.07545 0.15574 0.10794 0.00000 -0.31555
20 4PZ -0.00274 0.00560 -0.01068 0.00000 -0.01365
21 5PX 0.00000 0.00000 0.00000 0.14928 0.00000
22 5PY -0.01922 0.04773 0.02612 0.00000 -0.11790
23 5PZ -0.00895 0.01569 0.00900 0.00000 0.01692
24 6D 0 0.00598 -0.01281 -0.01090 0.00000 0.01567
25 6D+1 0.00000 0.00000 0.00000 -0.00355 0.00000
26 6D-1 0.00012 -0.00008 0.00232 0.00000 -0.00043
27 6D+2 0.00724 -0.01323 -0.00957 0.00000 0.01394
28 6D-2 0.00000 0.00000 0.00000 0.02026 0.00000
29 3 C 1S 0.01603 -0.03288 -0.00522 0.00000 -0.03502
30 2S -0.03286 0.06263 0.00740 0.00000 0.07098
31 3S 0.00371 0.00478 -0.02732 0.00000 0.04803
32 4PX 0.00000 0.00000 0.00000 0.18533 0.00000
33 4PY 0.03428 -0.07203 -0.08800 0.00000 -0.05972
34 4PZ -0.06586 0.13472 0.11336 0.00000 0.14166
35 5PX 0.00000 0.00000 0.00000 0.11780 0.00000
36 5PY 0.00335 -0.01511 -0.02544 0.00000 -0.04296
37 5PZ -0.00751 0.01860 0.00540 0.00000 0.02853
38 6D 0 -0.00630 0.01203 0.01362 0.00000 0.02116
39 6D+1 0.00000 0.00000 0.00000 0.01467 0.00000
40 6D-1 0.00742 -0.01469 -0.01070 0.00000 0.00415
41 6D+2 0.00003 0.00104 0.00444 0.00000 0.00973
42 6D-2 0.00000 0.00000 0.00000 -0.01150 0.00000
43 4 C 1S -0.00299 0.00501 0.01234 0.00000 -0.01174
44 2S 0.00540 -0.01030 -0.01511 0.00000 0.02782
45 3S 0.00032 -0.00152 0.00492 0.00000 0.04708
46 4PX 0.00000 0.00000 0.00000 0.00457 0.00000
47 4PY 0.00843 -0.01839 -0.04677 0.00000 0.03246
48 4PZ 0.01070 -0.02712 -0.01025 0.00000 0.03456
49 5PX 0.00000 0.00000 0.00000 -0.02278 0.00000
50 5PY 0.00783 -0.01730 -0.01784 0.00000 0.03226
51 5PZ 0.00039 -0.00090 -0.00145 0.00000 0.01836
52 6D 0 0.00245 -0.00524 -0.00549 0.00000 0.01070
53 6D+1 0.00000 0.00000 0.00000 0.01914 0.00000
54 6D-1 -0.00256 0.00514 0.00552 0.00000 -0.01125
55 6D+2 0.00086 -0.00239 -0.00090 0.00000 0.00762
56 6D-2 0.00000 0.00000 0.00000 0.00218 0.00000
57 5 N 1S -0.00068 0.00155 -0.01625 0.00000 -0.00264
58 2S 0.00189 -0.00286 0.02260 0.00000 0.00287
59 3S -0.00802 0.01332 0.04431 0.00000 0.01202
60 4PX 0.00000 0.00000 0.00000 -0.00265 0.00000
61 4PY -0.00049 0.00109 0.00861 0.00000 0.00593
62 4PZ 0.01981 -0.04292 -0.07382 0.00000 -0.02396
63 5PX 0.00000 0.00000 0.00000 -0.01899 0.00000
64 5PY -0.00182 0.00493 0.01000 0.00000 0.00887
65 5PZ 0.01530 -0.03487 -0.05366 0.00000 -0.02590
66 6D 0 -0.00065 0.00139 -0.00063 0.00000 0.00182
67 6D+1 0.00000 0.00000 0.00000 0.00726 0.00000
68 6D-1 0.00040 -0.00103 0.00014 0.00000 -0.00340
69 6D+2 -0.00153 0.00309 0.00353 0.00000 0.00300
70 6D-2 0.00000 0.00000 0.00000 0.01055 0.00000
71 6 N 1S -0.00225 0.00298 0.00471 0.00000 -0.00137
72 2S 0.00414 -0.00673 0.00139 0.00000 0.00045
73 3S 0.00510 -0.00700 0.00104 0.00000 -0.00378
74 4PX 0.00000 0.00000 0.00000 -0.11795 0.00000
75 4PY 0.00473 -0.01112 -0.01385 0.00000 -0.00988
76 4PZ 0.00609 -0.00977 -0.05531 0.00000 0.01996
77 5PX 0.00000 0.00000 0.00000 -0.10691 0.00000
78 5PY 0.00415 -0.00868 -0.01610 0.00000 -0.00747
79 5PZ 0.00212 -0.00189 -0.02975 0.00000 0.01073
80 6D 0 0.00045 -0.00079 -0.00405 0.00000 0.00236
81 6D+1 0.00000 0.00000 0.00000 -0.00462 0.00000
82 6D-1 0.00152 -0.00343 -0.00473 0.00000 0.00001
83 6D+2 0.00009 -0.00041 -0.00099 0.00000 0.00117
84 6D-2 0.00000 0.00000 0.00000 -0.00339 0.00000
85 7 H 1S 0.01709 -0.03741 -0.08450 0.00000 -0.04711
86 2S 0.01037 -0.01930 -0.03217 0.00000 -0.03923
87 3PX 0.00000 0.00000 0.00000 0.00659 0.00000
88 3PY -0.00033 0.00051 0.00470 0.00000 -0.00227
89 3PZ -0.00144 0.00298 0.00199 0.00000 0.00152
90 8 H 1S -0.00711 0.01631 0.03169 0.00000 -0.03524
91 2S -0.00314 0.00738 0.01146 0.00000 -0.02965
92 3PX 0.00000 0.00000 0.00000 0.00034 0.00000
93 3PY 0.00007 -0.00007 0.00140 0.00000 0.00091
94 3PZ -0.00005 0.00005 0.00075 0.00000 -0.00081
95 9 H 1S -0.08127 0.15271 0.14305 0.00000 0.17944
96 2S -0.01243 0.02488 0.02952 0.00000 0.06170
97 3PX 0.00000 0.00000 0.00000 0.01043 0.00000
98 3PY 0.00615 -0.01083 -0.00856 0.00000 0.00101
99 3PZ 0.00960 -0.01678 -0.01436 0.00000 -0.01492
100 10 H 1S 0.01448 -0.03163 -0.05485 0.00000 0.05035
101 2S 0.00945 -0.01740 -0.02345 0.00000 0.03220
102 3PX 0.00000 0.00000 0.00000 0.00756 0.00000
103 3PY -0.00116 0.00253 0.00001 0.00000 -0.00715
104 3PZ -0.00097 0.00176 0.00364 0.00000 -0.00252
6 7 8 9 10
6 4PZ 0.40223
7 5PX 0.00000 0.15051
8 5PY -0.01968 0.00000 0.07999
9 5PZ 0.14798 0.00000 -0.01754 0.06424
10 6D 0 -0.00774 0.00000 0.00771 -0.00293 0.00231
11 6D+1 0.00000 -0.00966 0.00000 0.00000 0.00000
12 6D-1 0.02664 0.00000 -0.00141 0.01023 -0.00021
13 6D+2 -0.00118 0.00000 0.00520 -0.00013 0.00124
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88 3PY -0.00829 0.00000 0.00274
89 3PZ 0.00101 0.00000 -0.00027 0.00036
90 8 H 1S 0.00648 0.00000 -0.00022 0.00013 0.38618
91 2S 0.00468 0.00000 0.00007 -0.00025 0.11550
92 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000
93 3PY -0.00007 0.00000 -0.00006 0.00002 0.03076
94 3PZ -0.00025 0.00000 -0.00002 -0.00008 0.00306
95 9 H 1S -0.02068 0.00000 -0.00009 -0.00319 -0.01612
96 2S -0.00987 0.00000 0.00084 -0.00221 -0.01095
97 3PX 0.00000 0.00023 0.00000 0.00000 0.00000
98 3PY -0.00076 0.00000 0.00013 0.00007 -0.00052
99 3PZ 0.00203 0.00000 0.00007 0.00001 0.00066
100 10 H 1S -0.00850 0.00000 0.00020 0.00080 -0.02417
101 2S -0.00371 0.00000 0.00041 0.00089 -0.01676
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00044 0.00000 0.00001 0.00002 0.00241
104 3PZ 0.00057 0.00000 -0.00001 0.00004 0.00249
91 92 93 94 95
91 2S 0.03832
92 3PX 0.00000 0.00034
93 3PY 0.00829 0.00000 0.00274
94 3PZ 0.00101 0.00000 0.00027 0.00036
95 9 H 1S -0.00850 0.00000 -0.00020 0.00080 0.38213
96 2S -0.00371 0.00000 -0.00041 0.00089 0.12458
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00044 0.00000 0.00001 -0.00002 -0.01613
99 3PZ 0.00057 0.00000 0.00001 0.00004 -0.02574
100 10 H 1S -0.02068 0.00000 0.00009 -0.00319 -0.02928
101 2S -0.00987 0.00000 -0.00084 -0.00221 -0.02554
102 3PX 0.00000 0.00023 0.00000 0.00000 0.00000
103 3PY 0.00076 0.00000 0.00013 -0.00007 -0.00299
104 3PZ 0.00203 0.00000 -0.00007 0.00001 -0.00160
96 97 98 99 100
96 2S 0.04696
97 3PX 0.00000 0.00038
98 3PY -0.00460 0.00000 0.00099
99 3PZ -0.00734 0.00000 0.00110 0.00204
100 10 H 1S -0.02554 0.00000 0.00299 -0.00160 0.38213
101 2S -0.01504 0.00000 0.00206 0.00013 0.12458
102 3PX 0.00000 0.00027 0.00000 0.00000 0.00000
103 3PY -0.00206 0.00000 -0.00005 0.00002 0.01613
104 3PZ 0.00013 0.00000 -0.00002 0.00022 -0.02574
101 102 103 104
101 2S 0.04696
102 3PX 0.00000 0.00038
103 3PY 0.00460 0.00000 0.00099
104 3PZ -0.00734 0.00000 -0.00110 0.00204
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06320
2 2S -0.02285 0.29499
3 3S -0.02400 0.17967 0.19589
4 4PX 0.00000 0.00000 0.00000 0.29023
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41466
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11032 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08198
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 -0.00061 0.00006 0.00000 -0.00293
16 2S -0.00061 0.01199 0.00283 0.00000 0.04187
17 3S 0.00006 0.00283 -0.01338 0.00000 0.02632
18 4PX 0.00000 0.00000 0.00000 0.02273 0.00000
19 4PY -0.00293 0.04187 0.02632 0.00000 0.10276
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.03488 0.00000
22 5PY -0.00242 0.02649 0.01603 0.00000 0.01760
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00030 0.00214 0.00078 0.00000 0.00233
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00062 0.00382 0.00119 0.00000 0.00360
28 6D-2 0.00000 0.00000 0.00000 0.00528 0.00000
29 3 C 1S 0.00000 -0.00055 -0.00032 0.00000 -0.00057
30 2S -0.00055 0.01167 0.00257 0.00000 0.00834
31 3S 0.00023 0.00166 -0.01570 0.00000 0.00525
32 4PX 0.00000 0.00000 0.00000 0.01894 0.00000
33 4PY -0.00056 0.00847 0.00961 0.00000 -0.00096
34 4PZ -0.00213 0.03125 0.02443 0.00000 0.02406
35 5PX 0.00000 0.00000 0.00000 0.02697 0.00000
36 5PY -0.00019 0.00377 0.00705 0.00000 -0.00646
37 5PZ -0.00083 0.00914 0.00295 0.00000 0.00442
38 6D 0 -0.00041 0.00274 0.00136 0.00000 0.00530
39 6D+1 0.00000 0.00000 0.00000 0.00329 0.00000
40 6D-1 -0.00048 0.00336 0.00108 0.00000 0.00016
41 6D+2 0.00000 -0.00006 -0.00011 0.00000 0.00064
42 6D-2 0.00000 0.00000 0.00000 0.00131 0.00000
43 4 C 1S 0.00000 0.00000 0.00010 0.00000 0.00000
44 2S 0.00000 -0.00007 -0.00109 0.00000 -0.00032
45 3S 0.00000 -0.00011 0.00100 0.00000 -0.00321
46 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
47 4PY 0.00000 -0.00021 -0.00319 0.00000 -0.00058
48 4PZ 0.00000 -0.00019 -0.00043 0.00000 -0.00044
49 5PX 0.00000 0.00000 0.00000 -0.00109 0.00000
50 5PY 0.00021 -0.00305 -0.00574 0.00000 -0.00381
51 5PZ 0.00001 -0.00010 -0.00029 0.00000 -0.00189
52 6D 0 0.00000 0.00001 0.00004 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00011 0.00000
54 6D-1 0.00000 0.00013 0.00036 0.00000 0.00045
55 6D+2 0.00000 0.00005 0.00005 0.00000 0.00021
56 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
57 5 N 1S 0.00000 0.00000 -0.00009 0.00000 0.00000
58 2S 0.00000 -0.00001 0.00105 0.00000 0.00000
59 3S -0.00002 0.00049 0.00630 0.00000 -0.00001
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 -0.00017 -0.00335 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 -0.00047 0.00000
64 5PY 0.00000 0.00000 0.00002 0.00000 0.00022
65 5PZ 0.00019 -0.00401 -0.01404 0.00000 0.00004
66 6D 0 0.00000 0.00001 -0.00003 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000
72 2S 0.00000 0.00000 0.00003 0.00000 0.00000
73 3S 0.00000 -0.00009 0.00008 0.00000 0.00004
74 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
75 4PY 0.00000 0.00000 -0.00015 0.00000 0.00000
76 4PZ 0.00000 0.00000 -0.00104 0.00000 -0.00001
77 5PX 0.00000 0.00000 0.00000 -0.00094 0.00000
78 5PY 0.00001 -0.00021 -0.00130 0.00000 0.00007
79 5PZ 0.00001 -0.00008 -0.00425 0.00000 -0.00035
80 6D 0 0.00000 0.00000 -0.00006 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00008 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00001 -0.00061 -0.00867 0.00000 -0.00108
86 2S 0.00021 -0.00270 -0.01000 0.00000 -0.00365
87 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
88 3PY 0.00000 -0.00001 -0.00035 0.00000 0.00005
89 3PZ 0.00000 0.00004 0.00012 0.00000 0.00003
90 8 H 1S 0.00000 0.00000 0.00020 0.00000 0.00000
91 2S 0.00000 0.00010 0.00070 0.00000 0.00046
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00441 0.05284 0.06636 0.00000 0.03831
96 2S -0.00113 0.01187 0.02185 0.00000 0.00688
97 3PX 0.00000 0.00000 0.00000 0.00238 0.00000
98 3PY -0.00034 0.00236 0.00112 0.00000 0.00005
99 3PZ -0.00084 0.00580 0.00297 0.00000 0.00432
100 10 H 1S 0.00001 -0.00053 -0.00570 0.00000 -0.00136
101 2S 0.00020 -0.00246 -0.00734 0.00000 -0.00346
102 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
103 3PY 0.00000 0.00005 0.00000 0.00000 0.00023
104 3PZ 0.00000 -0.00001 -0.00015 0.00000 -0.00004
6 7 8 9 10
6 4PZ 0.40223
7 5PX 0.00000 0.15051
8 5PY 0.00000 0.00000 0.07999
9 5PZ 0.07854 0.00000 0.00000 0.06424
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00231
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 -0.00242 0.00000 -0.00030
16 2S 0.00000 0.00000 0.02649 0.00000 0.00214
17 3S 0.00000 0.00000 0.01603 0.00000 0.00078
18 4PX 0.00000 0.03488 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.01760 0.00000 0.00233
20 4PZ 0.00126 0.00000 0.00000 -0.00109 0.00000
21 5PX 0.00000 0.06392 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00047 0.00000 -0.00020
23 5PZ -0.00109 0.00000 0.00000 -0.00669 0.00000
24 6D 0 0.00000 0.00000 -0.00020 0.00000 0.00008
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00622 0.00000 0.00000 0.00217 0.00000
27 6D+2 0.00000 0.00000 -0.00026 0.00000 -0.00002
28 6D-2 0.00000 0.00339 0.00000 0.00000 0.00000
29 3 C 1S -0.00215 0.00000 0.00033 -0.00149 -0.00038
30 2S 0.03264 0.00000 -0.00099 0.01440 0.00256
31 3S 0.02225 0.00000 -0.00065 0.00840 0.00057
32 4PX 0.00000 0.02878 0.00000 0.00000 0.00000
33 4PY 0.02208 0.00000 -0.00064 0.00789 0.00457
34 4PZ 0.05665 0.00000 0.01374 0.00934 0.00067
35 5PX 0.00000 0.04756 0.00000 0.00000 0.00000
36 5PY 0.01067 0.00000 -0.00868 0.00673 0.00095
37 5PZ 0.00385 0.00000 0.00034 -0.00153 -0.00022
38 6D 0 0.00039 0.00000 0.00134 -0.00030 -0.00032
39 6D+1 0.00000 0.00235 0.00000 0.00000 0.00000
40 6D-1 0.00543 0.00000 -0.00041 0.00034 -0.00018
41 6D+2 0.00019 0.00000 0.00052 -0.00002 -0.00008
42 6D-2 0.00000 0.00076 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00044 0.00005 0.00000
44 2S -0.00004 0.00000 -0.00556 -0.00038 0.00000
45 3S -0.00103 0.00000 -0.01109 -0.00133 -0.00001
46 4PX 0.00000 -0.00043 0.00000 0.00000 0.00000
47 4PY -0.00006 0.00000 -0.00614 -0.00041 0.00000
48 4PZ -0.00009 0.00000 0.00124 -0.00048 0.00000
49 5PX 0.00000 -0.00534 0.00000 0.00000 0.00000
50 5PY -0.00127 0.00000 -0.00634 -0.00292 0.00002
51 5PZ -0.00027 0.00000 -0.00257 0.00017 0.00001
52 6D 0 -0.00002 0.00000 -0.00014 0.00013 -0.00001
53 6D+1 0.00000 0.00065 0.00000 0.00000 0.00000
54 6D-1 0.00001 0.00000 0.00066 -0.00003 0.00001
55 6D+2 0.00000 0.00000 0.00015 0.00008 0.00000
56 6D-2 0.00000 0.00003 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 -0.00023 0.00000
58 2S -0.00005 0.00000 -0.00003 0.00245 0.00006
59 3S -0.00083 0.00000 -0.00013 0.00800 0.00027
60 4PX 0.00000 -0.00054 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00096 -0.00001 0.00000
62 4PZ -0.00064 0.00000 0.00013 -0.00891 0.00023
63 5PX 0.00000 -0.00396 0.00000 0.00000 0.00000
64 5PY 0.00001 0.00000 0.00408 0.00001 0.00000
65 5PZ -0.01048 0.00000 0.00041 -0.02606 0.00066
66 6D 0 0.00006 0.00000 0.00000 -0.00013 0.00006
67 6D+1 0.00000 0.00017 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.00011 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.00002 0.00005 0.00000
72 2S -0.00001 0.00000 0.00063 -0.00077 0.00000
73 3S -0.00031 0.00000 0.00301 -0.00415 -0.00003
74 4PX 0.00000 -0.00122 0.00000 0.00000 0.00000
75 4PY -0.00001 0.00000 0.00013 0.00036 0.00000
76 4PZ -0.00001 0.00000 -0.00216 0.00124 0.00000
77 5PX 0.00000 -0.00768 0.00000 0.00000 0.00000
78 5PY -0.00034 0.00000 0.00008 0.00096 -0.00009
79 5PZ -0.00005 0.00000 -0.00821 0.00629 -0.00007
80 6D 0 0.00000 0.00000 -0.00017 0.00001 0.00000
81 6D+1 0.00000 -0.00008 0.00000 0.00000 0.00000
82 6D-1 -0.00001 0.00000 0.00005 -0.00012 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000
84 6D-2 0.00000 -0.00004 0.00000 0.00000 0.00000
85 7 H 1S -0.00082 0.00000 -0.00576 -0.00570 -0.00004
86 2S -0.00135 0.00000 -0.00525 -0.00288 -0.00003
87 3PX 0.00000 0.00028 0.00000 0.00000 0.00000
88 3PY -0.00001 0.00000 -0.00001 -0.00023 0.00000
89 3PZ 0.00008 0.00000 0.00028 0.00011 0.00000
90 8 H 1S 0.00000 0.00000 0.00083 0.00007 0.00000
91 2S -0.00003 0.00000 0.00289 0.00001 0.00001
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000
95 9 H 1S 0.09653 0.00000 0.01566 0.04361 0.00204
96 2S 0.01852 0.00000 0.00337 0.01735 0.00016
97 3PX 0.00000 0.00221 0.00000 0.00000 0.00000
98 3PY 0.00419 0.00000 0.00013 0.00059 -0.00010
99 3PZ 0.00300 0.00000 0.00068 -0.00024 -0.00010
100 10 H 1S -0.00028 0.00000 -0.00691 0.00015 0.00000
101 2S -0.00157 0.00000 -0.00840 -0.00231 -0.00002
102 3PX 0.00000 0.00033 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00042 0.00002 0.00001
104 3PZ 0.00001 0.00000 -0.00016 -0.00004 0.00000
11 12 13 14 15
11 6D+1 0.00113
12 6D-1 0.00000 0.00384
13 6D+2 0.00000 0.00000 0.00122
14 6D-2 0.00000 0.00000 0.00000 0.00159
15 2 C 1S 0.00000 0.00000 -0.00062 0.00000 2.06320
16 2S 0.00000 0.00000 0.00382 0.00000 -0.02285
17 3S 0.00000 0.00000 0.00119 0.00000 -0.02400
18 4PX 0.00000 0.00000 0.00000 0.00528 0.00000
19 4PY 0.00000 0.00000 0.00360 0.00000 0.00000
20 4PZ 0.00000 0.00622 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00339 0.00000
22 5PY 0.00000 0.00000 -0.00026 0.00000 0.00000
23 5PZ 0.00000 0.00217 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
25 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00139 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00011 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00014 0.00000
29 3 C 1S 0.00000 -0.00051 -0.00001 0.00000 0.00000
30 2S 0.00000 0.00364 -0.00002 0.00000 0.00000
31 3S 0.00000 0.00131 -0.00001 0.00000 0.00000
32 4PX 0.00403 0.00000 0.00000 0.00078 0.00000
33 4PY 0.00000 0.00010 0.00055 0.00000 0.00000
34 4PZ 0.00000 0.00564 0.00017 0.00000 0.00000
35 5PX 0.00256 0.00000 0.00000 0.00070 0.00000
36 5PY 0.00000 -0.00015 0.00035 0.00000 0.00021
37 5PZ 0.00000 0.00021 0.00001 0.00000 0.00001
38 6D 0 0.00000 -0.00012 -0.00015 0.00000 0.00000
39 6D+1 -0.00002 0.00000 0.00000 -0.00034 0.00000
40 6D-1 0.00000 -0.00013 -0.00015 0.00000 0.00000
41 6D+2 0.00000 -0.00007 0.00003 0.00000 0.00000
42 6D-2 0.00026 0.00000 0.00000 -0.00001 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2S 0.00000 0.00021 0.00000 0.00000 -0.00055
45 3S 0.00000 0.00052 -0.00010 0.00000 0.00023
46 4PX -0.00003 0.00000 0.00000 0.00015 0.00000
47 4PY 0.00000 0.00028 0.00006 0.00000 -0.00056
48 4PZ 0.00000 0.00030 0.00003 0.00000 -0.00213
49 5PX -0.00026 0.00000 0.00000 0.00077 0.00000
50 5PY 0.00000 0.00056 -0.00004 0.00000 -0.00019
51 5PZ 0.00000 0.00008 0.00002 0.00000 -0.00083
52 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00041
53 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
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55 6D+2 0.00000 0.00001 0.00001 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00003 0.00000
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58 2S 0.00000 0.00000 0.00000 0.00000 0.00000
59 3S 0.00000 0.00000 0.00000 0.00000 0.00000
60 4PX 0.00004 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00045 0.00000 0.00000 -0.00001 0.00000
64 5PY 0.00000 -0.00011 0.00000 0.00000 0.00001
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67 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
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69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S 0.00000 0.00000 0.00000 0.00000 0.00000
73 3S 0.00000 -0.00006 0.00001 0.00000 -0.00002
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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77 5PX -0.00008 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.00004 0.00000 0.00000 0.00000
79 5PZ 0.00000 -0.00037 0.00000 0.00000 0.00019
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00048 0.00024 0.00000 0.00000
86 2S 0.00000 0.00021 0.00015 0.00000 0.00000
87 3PX 0.00001 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00006 0.00001 0.00000 0.00000
89 3PZ 0.00000 0.00003 0.00001 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001
91 2S 0.00000 -0.00001 0.00000 0.00000 0.00021
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93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00613 -0.00016 0.00000 0.00001
96 2S 0.00000 0.00057 -0.00004 0.00000 0.00020
97 3PX -0.00019 0.00000 0.00000 -0.00009 0.00000
98 3PY 0.00000 -0.00008 -0.00007 0.00000 0.00000
99 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00075 0.00005 0.00000 -0.00441
101 2S 0.00000 0.00051 -0.00005 0.00000 -0.00113
102 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
103 3PY 0.00000 0.00005 0.00003 0.00000 -0.00034
104 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00084
16 17 18 19 20
16 2S 0.29499
17 3S 0.17967 0.19589
18 4PX 0.00000 0.00000 0.29023
19 4PY 0.00000 0.00000 0.00000 0.41466
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40223
21 5PX 0.00000 0.00000 0.11032 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.08198 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07854
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84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000
86 2S 0.00000 -0.00004 -0.00008 0.00000 0.00035
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00001 -0.00062 -0.00571 0.00000 -0.00084
91 2S 0.00020 -0.00223 -0.00595 0.00000 -0.00195
92 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
93 3PY 0.00000 0.00001 -0.00007 0.00000 0.00003
94 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00001
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00001 0.00012 0.00000 0.00001
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000
101 2S 0.00000 0.00000 -0.00010 0.00000 -0.00001
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 4PZ 0.60234
77 5PX 0.00000 0.19121
78 5PY 0.00000 0.00000 0.10568
79 5PZ 0.22160 0.00000 0.00000 0.31938
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00312
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00046 0.00004 0.00000
86 2S 0.00008 0.00000 0.00205 0.00061 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00002 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00003 0.00000 -0.00396 0.00292 0.00002
91 2S -0.00067 0.00000 -0.00393 -0.00003 0.00002
92 3PX 0.00000 0.00027 0.00000 0.00000 0.00000
93 3PY 0.00001 0.00000 0.00014 0.00018 0.00000
94 3PZ 0.00006 0.00000 -0.00013 0.00017 -0.00001
95 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
96 2S -0.00004 0.00000 -0.00001 -0.00052 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00033 0.00000
101 2S 0.00048 0.00000 -0.00008 0.00345 0.00002
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
81 82 83 84 85
81 6D+1 0.00191
82 6D-1 0.00000 0.00230
83 6D+2 0.00000 0.00000 0.00217
84 6D-2 0.00000 0.00000 0.00000 0.00153
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38618
86 2S 0.00000 0.00000 0.00001 0.00000 0.07910
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00017 0.00021 0.00000 0.00000
91 2S 0.00000 0.00002 0.00011 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00003 0.00001 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011
96 2S 0.00000 0.00001 0.00000 0.00000 -0.00128
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 0.00000 0.00000 0.00000 0.00000 0.00000
101 2S 0.00000 0.00000 0.00000 0.00000 -0.00001
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.03832
87 3PX 0.00000 0.00034
88 3PY 0.00000 0.00000 0.00274
89 3PZ 0.00000 0.00000 0.00000 0.00036
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38618
91 2S 0.00003 0.00000 0.00000 0.00000 0.07910
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 -0.00158 0.00000 0.00000 -0.00001 0.00000
96 2S -0.00250 0.00000 -0.00002 -0.00013 -0.00001
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00002 0.00000 0.00000 0.00000 0.00000
99 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00011
101 2S -0.00007 0.00000 0.00000 0.00000 -0.00128
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 0.03832
92 3PX 0.00000 0.00034
93 3PY 0.00000 0.00000 0.00274
94 3PZ 0.00000 0.00000 0.00000 0.00036
95 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.38213
96 2S -0.00007 0.00000 0.00000 0.00000 0.08532
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 -0.00158 0.00000 0.00000 -0.00001 -0.00012
101 2S -0.00250 0.00000 -0.00002 -0.00013 -0.00188
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00002 0.00000 0.00000 0.00000 -0.00001
104 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 2S 0.04696
97 3PX 0.00000 0.00038
98 3PY 0.00000 0.00000 0.00099
99 3PZ 0.00000 0.00000 0.00000 0.00204
100 10 H 1S -0.00188 0.00000 -0.00001 0.00000 0.38213
101 2S -0.00373 0.00000 -0.00013 0.00000 0.08532
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00013 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 0.04696
102 3PX 0.00000 0.00038
103 3PY 0.00000 0.00000 0.00099
104 3PZ 0.00000 0.00000 0.00000 0.00204
Gross orbital populations:
1
1 1 C 1S 1.99871
2 2S 0.67091
3 3S 0.45333
4 4PX 0.51403
5 4PY 0.75952
6 4PZ 0.74203
7 5PX 0.42686
8 5PY 0.19172
9 5PZ 0.20532
10 6D 0 0.01829
11 6D+1 0.00787
12 6D-1 0.03101
13 6D+2 0.01002
14 6D-2 0.01241
15 2 C 1S 1.99871
16 2S 0.67091
17 3S 0.45333
18 4PX 0.51403
19 4PY 0.75952
20 4PZ 0.74203
21 5PX 0.42686
22 5PY 0.19172
23 5PZ 0.20532
24 6D 0 0.01829
25 6D+1 0.00787
26 6D-1 0.03101
27 6D+2 0.01002
28 6D-2 0.01241
29 3 C 1S 1.99857
30 2S 0.68216
31 3S 0.37805
32 4PX 0.51975
33 4PY 0.73433
34 4PZ 0.73814
35 5PX 0.40853
36 5PY 0.17933
37 5PZ 0.11041
38 6D 0 0.03822
39 6D+1 0.01797
40 6D-1 0.03194
41 6D+2 0.01066
42 6D-2 0.00725
43 4 C 1S 1.99857
44 2S 0.68216
45 3S 0.37805
46 4PX 0.51975
47 4PY 0.73433
48 4PZ 0.73814
49 5PX 0.40853
50 5PY 0.17933
51 5PZ 0.11041
52 6D 0 0.03822
53 6D+1 0.01797
54 6D-1 0.03194
55 6D+2 0.01066
56 6D-2 0.00725
57 5 N 1S 1.99893
58 2S 0.80392
59 3S 0.79189
60 4PX 0.57156
61 4PY 0.73109
62 4PZ 0.93140
63 5PX 0.48635
64 5PY 0.28211
65 5PZ 0.53816
66 6D 0 0.01571
67 6D+1 0.00788
68 6D-1 0.01519
69 6D+2 0.01315
70 6D-2 0.00910
71 6 N 1S 1.99893
72 2S 0.80392
73 3S 0.79189
74 4PX 0.57156
75 4PY 0.73109
76 4PZ 0.93140
77 5PX 0.48635
78 5PY 0.28211
79 5PZ 0.53816
80 6D 0 0.01571
81 6D+1 0.00788
82 6D-1 0.01519
83 6D+2 0.01315
84 6D-2 0.00910
85 7 H 1S 0.76186
86 2S 0.15620
87 3PX 0.00508
88 3PY 0.02308
89 3PZ 0.00334
90 8 H 1S 0.76186
91 2S 0.15620
92 3PX 0.00508
93 3PY 0.02308
94 3PZ 0.00334
95 9 H 1S 0.75740
96 2S 0.16700
97 3PX 0.00536
98 3PY 0.00929
99 3PZ 0.01762
100 10 H 1S 0.75740
101 2S 0.16700
102 3PX 0.00536
103 3PY 0.00929
104 3PZ 0.01762
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.773387 0.559100 0.497021 -0.062636 -0.048001 -0.021608
2 C 0.559100 4.773387 -0.062636 0.497021 -0.021608 -0.048001
3 C 0.497021 -0.062636 4.570741 -0.024468 0.561494 -0.092837
4 C -0.062636 0.497021 -0.024468 4.570741 -0.092837 0.561494
5 N -0.048001 -0.021608 0.561494 -0.092837 6.471058 0.340495
6 N -0.021608 -0.048001 -0.092837 0.561494 0.340495 6.471058
7 H -0.046725 0.005264 0.429375 -0.000754 -0.021483 0.003595
8 H 0.005264 -0.046725 -0.000754 0.429375 0.003595 -0.021483
9 H 0.424146 -0.037913 -0.027213 0.004595 0.004135 -0.000422
10 H -0.037913 0.424146 0.004595 -0.027213 -0.000422 0.004135
7 8 9 10
1 C -0.046725 0.005264 0.424146 -0.037913
2 C 0.005264 -0.046725 -0.037913 0.424146
3 C 0.429375 -0.000754 -0.027213 0.004595
4 C -0.000754 0.429375 0.004595 -0.027213
5 N -0.021483 0.003595 0.004135 -0.000422
6 N 0.003595 -0.021483 -0.000422 0.004135
7 H 0.586132 0.000035 -0.005797 -0.000089
8 H 0.000035 0.586132 -0.000089 -0.005797
9 H -0.005797 -0.000089 0.603129 -0.007906
10 H -0.000089 -0.005797 -0.007906 0.603129
Mulliken charges:
1
1 C -0.042035
2 C -0.042035
3 C 0.144680
4 C 0.144680
5 N -0.196427
6 N -0.196427
7 H 0.050446
8 H 0.050446
9 H 0.043336
10 H 0.043336
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.001300
2 C 0.001300
3 C 0.195126
4 C 0.195126
5 N -0.196427
6 N -0.196427
Electronic spatial extent (au): <R**2>= 413.2154
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 4.2892 Tot= 4.2892
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.5876 YY= -29.3445 ZZ= -37.8784
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.9841 YY= 5.2590 ZZ= -3.2749
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 18.3099 XYY= 0.0000
XXY= 0.0000 XXZ= -2.1935 XZZ= 0.0000 YZZ= 0.0000
YYZ= 4.8683 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -37.9245 YYYY= -222.0252 ZZZZ= -262.9049 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -52.7605 XXZZ= -51.8497 YYZZ= -86.7786
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.082702930851D+02 E-N=-1.029813880730D+03 KE= 2.623847730579D+02
Symmetry A1 KE= 1.303567460579D+02
Symmetry A2 KE= 2.385341689026D+00
Symmetry B1 KE= 4.633453011304D+00
Symmetry B2 KE= 1.250092322997D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.611013 22.127409
2 (B2)--O -15.610220 22.131960
3 (B2)--O -11.286942 16.025604
4 (A1)--O -11.286917 16.025839
5 (A1)--O -11.275063 16.020310
6 (B2)--O -11.273771 16.032294
7 (A1)--O -1.344893 1.933449
8 (B2)--O -1.116195 1.911842
9 (A1)--O -1.113991 1.656304
10 (B2)--O -0.901529 1.675035
11 (A1)--O -0.886463 1.633116
12 (A1)--O -0.729806 1.040042
13 (A1)--O -0.696848 1.624835
14 (B2)--O -0.666034 1.343472
15 (B2)--O -0.600228 1.301584
16 (A1)--O -0.587366 1.395344
17 (B1)--O -0.574364 1.119862
18 (A1)--O -0.476365 1.721725
19 (B2)--O -0.402758 2.082824
20 (B1)--O -0.402408 1.196864
21 (A2)--O -0.382436 1.192671
22 (A2)--V 0.090819 1.449557
23 (B1)--V 0.117221 1.289252
24 (A1)--V 0.175054 0.604603
25 (B2)--V 0.208146 0.598586
26 (A1)--V 0.234003 0.648356
27 (B2)--V 0.245608 0.635843
28 (A2)--V 0.326804 1.609173
29 (B2)--V 0.374080 1.383968
30 (A1)--V 0.396990 1.352998
31 (A1)--V 0.442281 1.189324
32 (B2)--V 0.469585 1.684611
33 (B2)--V 0.592003 1.896968
34 (A1)--V 0.608370 1.450825
35 (A1)--V 0.632118 1.740634
36 (B1)--V 0.655443 1.831847
37 (B2)--V 0.676700 2.257848
38 (A2)--V 0.707422 1.872268
39 (B2)--V 0.715589 2.030521
40 (A1)--V 0.715663 1.888715
41 (B1)--V 0.747666 2.003140
42 (A1)--V 0.758788 2.490452
43 (B2)--V 0.810348 2.197291
44 (A2)--V 0.826634 2.237067
45 (A1)--V 0.847739 2.168319
46 (A1)--V 0.916386 2.213527
47 (B2)--V 0.929243 2.655346
48 (B2)--V 0.955119 2.964051
49 (A1)--V 0.964605 2.020950
50 (B2)--V 1.027322 2.084333
51 (B1)--V 1.035796 2.387900
52 (B2)--V 1.078315 2.387508
53 (B1)--V 1.087429 2.222279
54 (A1)--V 1.111048 2.047566
55 (A2)--V 1.173793 2.954412
56 (B1)--V 1.176898 1.905716
57 (A1)--V 1.205697 2.186774
58 (B2)--V 1.212805 2.615323
59 (A2)--V 1.245738 1.911424
60 (B2)--V 1.277917 2.482829
61 (A1)--V 1.284671 2.401752
62 (B1)--V 1.347146 1.991051
63 (B2)--V 1.407885 2.221787
64 (A2)--V 1.424710 2.084838
65 (B2)--V 1.492233 2.398481
66 (A1)--V 1.554972 2.370676
67 (A1)--V 1.650500 2.568811
68 (B1)--V 1.700180 2.523710
69 (A2)--V 1.731648 2.329862
70 (A1)--V 1.735685 2.621523
71 (B2)--V 1.822474 2.764502
72 (A1)--V 1.838262 2.568616
73 (B1)--V 1.853232 2.430588
74 (A1)--V 1.878291 3.000093
75 (B2)--V 1.911994 2.766730
76 (A1)--V 1.917923 3.009365
77 (B1)--V 1.940214 2.607850
78 (A2)--V 1.978286 2.475600
79 (B2)--V 1.978305 2.968712
80 (B2)--V 2.038229 3.181796
81 (A1)--V 2.122702 3.539274
82 (A2)--V 2.166900 2.942922
83 (A1)--V 2.174506 3.192447
84 (B2)--V 2.186665 3.662706
85 (B1)--V 2.203133 2.847127
86 (B2)--V 2.262644 3.597417
87 (B2)--V 2.317336 3.431819
88 (A2)--V 2.359713 2.962809
89 (A1)--V 2.386499 3.543905
90 (B1)--V 2.447088 3.267144
91 (A1)--V 2.656982 4.178478
92 (B2)--V 2.695939 4.181087
93 (A2)--V 2.701033 3.513641
94 (A1)--V 2.708241 4.353683
95 (B2)--V 2.779481 4.304817
96 (A1)--V 2.794595 4.350895
97 (A2)--V 2.945535 3.851860
98 (B2)--V 3.003203 4.226967
99 (A1)--V 3.008383 4.327467
100 (B2)--V 3.030593 4.253781
101 (A1)--V 3.205119 4.647312
102 (B2)--V 3.311002 4.855316
103 (B2)--V 3.459323 4.955341
104 (B2)--V 3.912297 5.220528
Total kinetic energy from orbitals= 2.623847730579D+02
Leave Link 601 at Wed Nov 4 02:40:43 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\\pyridazine\\0,1\C,0,0.,0.688728
6614,-1.2253249874\C,0,0.,-0.6887286614,-1.2253249874\C,0,0.,1.3190901
193,0.0185921967\C,0,0.,-1.3190901193,0.0185921967\N,0,0.,0.6679711351
,1.1806191443\N,0,0.,-0.6679711351,1.1806191443\H,0,0.,2.3961364778,0.
1021297778\H,0,0.,-2.3961364778,0.1021297778\H,0,0.,1.2647943627,-2.13
77050143\H,0,0.,-1.2647943627,-2.1377050143\\Version=ES64L-G09RevD.01\
State=1-A1\HF=-262.6698734\MP2=-263.508614\MP3=-263.5271493\MP4D=-263.
5506088\MP4DQ=-263.5261314\MP4SDQ=-263.5338458\CCSD=-263.5347479\CCSD(
T)=-263.5739685\RMSD=9.687e-09\PG=C02V [SGV(C4H4N2)]\\@
In the beginning the Universe was created.
This has made a lot of people very angry
and been widely regarded as a bad move.
-D.Adams
Job cpu time: 0 days 7 hours 28 minutes 9.1 seconds.
File lengths (MBytes): RWF= 220 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Nov 4 02:40:43 2020.
Reference in New Issue Copy Permalink