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Ec/output/CCSDT/triazine_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=triazine_CCSDT.inp
Output=triazine_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145081/Gau-8553.inp" -scrdir="/mnt/beegfs/tmpdir/1145081/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8554.
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 22:38:32 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--------
triazine
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. -2.11415 -1.2206
C 0. 0. 2.44121
C 0. 2.11415 -1.2206
N 0. -2.24625 1.29687
N 0. 2.24625 1.29687
N 0. 0. -2.59374
H 0. 3.88297 -2.24183
H 0. -3.88297 -2.24183
H 0. 0. 4.48366
NAtoms= 9 NQM= 9 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
IAtWgt= 12 12 12 14 14 14 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 2 2 2 1 1 1
AtZEff= 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 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 22:38:33 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 -1.118759 -0.645916
2 6 0 0.000000 0.000000 1.291831
3 6 0 0.000000 1.118759 -0.645916
4 7 0 0.000000 -1.188663 0.686275
5 7 0 0.000000 1.188663 0.686275
6 7 0 0.000000 0.000000 -1.372550
7 1 0 0.000000 2.054778 -1.186326
8 1 0 0.000000 -2.054778 -1.186326
9 1 0 0.000000 0.000000 2.372653
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.237517 0.000000
3 C 2.237517 2.237517 0.000000
4 N 1.334023 1.334023 2.664381 0.000000
5 N 2.664381 1.334023 1.334023 2.377326 0.000000
6 N 1.334023 2.664381 1.334023 2.377326 2.377326
7 H 3.219220 3.219220 1.080822 3.745203 2.063199
8 H 1.080822 3.219220 3.219220 2.063199 3.745203
9 H 3.219220 1.080822 3.219220 2.063199 2.063199
6 7 8 9
6 N 0.000000
7 H 2.063199 0.000000
8 H 2.063199 4.109555 0.000000
9 H 3.745203 4.109555 4.109555 0.000000
Stoichiometry C3H3N3
Framework group D3H[3C2(N.CH)]
Deg. of freedom 3
Full point group D3H NOp 12
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 1.291831 0.000000
2 6 0 1.118759 -0.645916 0.000000
3 6 0 -1.118759 -0.645916 0.000000
4 7 0 1.188663 0.686275 0.000000
5 7 0 0.000000 -1.372550 0.000000
6 7 0 -1.188663 0.686275 0.000000
7 1 0 -2.054778 -1.186326 0.000000
8 1 0 0.000000 2.372653 0.000000
9 1 0 2.054778 -1.186326 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 6.4692960 6.4692960 3.2346480
Leave Link 202 at Tue Nov 3 22:38:34 2020, MaxMem= 33554432 cpu: 0.3
(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 147 were deleted.
There are 45 symmetry adapted cartesian basis functions of A1 symmetry.
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
There are 33 symmetry adapted cartesian basis functions of B1 symmetry.
There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
There are 41 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 31 symmetry adapted basis functions of B1 symmetry.
There are 16 symmetry adapted basis functions of B2 symmetry.
99 basis functions, 219 primitive gaussians, 105 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 212.1077265237 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= 9 NActive= 9 NUniq= 3 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 22:38:35 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= 99 RedAO= T EigKep= 6.27D-03 NBF= 41 11 31 16
NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 41 11 31 16
Leave Link 302 at Tue Nov 3 22:39:16 2020, MaxMem= 33554432 cpu: 40.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 22:39:18 2020, MaxMem= 33554432 cpu: 1.7
(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= -278.881984857295
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E')
(E') (E') (A2') (A1') (A2") (E') (E') (A1') (E")
(E") (E') (E')
Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1')
(E') (E') (A2') (A2") (E') (E') (A1') (E') (E')
(E") (E") (A2') (A1') (E') (E') (A1') (E") (E")
(E') (E') (A1') (A2") (E') (E') (A2") (A1") (E")
(E") (A2') (E') (E') (E") (E") (A1') (A1') (E')
(E') (A2') (E') (E') (E') (E') (A2") (A1') (E")
(E") (E') (E') (E') (E') (E") (E") (A1') (A2')
(E") (E") (E') (E') (A2") (E') (E') (A1") (A1')
(E') (E') (A2') (E') (E') (A1')
The electronic state of the initial guess is 1-A1'.
Leave Link 401 at Tue Nov 3 22:39:51 2020, MaxMem= 33554432 cpu: 32.6
(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=15530025.
IVT= 53863 IEndB= 53863 NGot= 33554432 MDV= 30278232
LenX= 30278232 LenY= 30266766
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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -278.599169043171
DIIS: error= 3.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -278.599169043171 IErMin= 1 ErrMin= 3.06D-02
ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-01 BMatP= 1.87D-01
IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.525 Goal= None Shift= 0.000
GapD= 0.525 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.47D-03 MaxDP=6.46D-02 OVMax= 8.26D-02
Cycle 2 Pass 1 IDiag 1:
E= -278.707202398899 Delta-E= -0.108033355728 Rises=F Damp=F
DIIS: error= 7.13D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -278.707202398899 IErMin= 2 ErrMin= 7.13D-03
ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.87D-01
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02
Coeff-Com: 0.940D-01 0.906D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.873D-01 0.913D+00
Gap= 0.537 Goal= None Shift= 0.000
RMSDP=1.13D-03 MaxDP=1.89D-02 DE=-1.08D-01 OVMax= 2.82D-02
Cycle 3 Pass 1 IDiag 1:
E= -278.715901925054 Delta-E= -0.008699526155 Rises=F Damp=F
DIIS: error= 3.25D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -278.715901925054 IErMin= 3 ErrMin= 3.25D-03
ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.14D-02
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02
Coeff-Com: -0.258D-01 0.237D+00 0.789D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.250D-01 0.229D+00 0.796D+00
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.75D-04 MaxDP=5.56D-03 DE=-8.70D-03 OVMax= 6.37D-03
Cycle 4 Pass 1 IDiag 1:
E= -278.717242545569 Delta-E= -0.001340620515 Rises=F Damp=F
DIIS: error= 6.25D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -278.717242545569 IErMin= 4 ErrMin= 6.25D-04
ErrMax= 6.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 1.73D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03
Coeff-Com: -0.289D-02-0.966D-02 0.174D-01 0.995D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.287D-02-0.960D-02 0.173D-01 0.995D+00
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=7.48D-05 MaxDP=1.51D-03 DE=-1.34D-03 OVMax= 3.19D-03
Cycle 5 Pass 1 IDiag 1:
E= -278.717299084107 Delta-E= -0.000056538537 Rises=F Damp=F
DIIS: error= 2.17D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -278.717299084107 IErMin= 5 ErrMin= 2.17D-04
ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 2.46D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
Coeff-Com: 0.139D-02-0.159D-01-0.738D-01 0.102D+00 0.987D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.138D-02-0.158D-01-0.736D-01 0.101D+00 0.987D+00
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=3.37D-05 MaxDP=5.08D-04 DE=-5.65D-05 OVMax= 1.40D-03
Cycle 6 Pass 1 IDiag 1:
E= -278.717313335745 Delta-E= -0.000014251639 Rises=F Damp=F
DIIS: error= 1.60D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -278.717313335745 IErMin= 6 ErrMin= 1.60D-04
ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 6.93D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
Coeff-Com: 0.298D-03 0.369D-02-0.463D-02-0.793D-01-0.219D+00 0.130D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.297D-03 0.368D-02-0.462D-02-0.791D-01-0.218D+00 0.130D+01
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.19D-05 MaxDP=4.05D-04 DE=-1.43D-05 OVMax= 1.19D-03
Cycle 7 Pass 1 IDiag 1:
E= -278.717318061825 Delta-E= -0.000004726080 Rises=F Damp=F
DIIS: error= 7.18D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -278.717318061825 IErMin= 7 ErrMin= 7.18D-05
ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.16D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00
Coeff-Com: 0.182D+01
Coeff: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00
Coeff: 0.182D+01
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=1.67D-05 MaxDP=3.09D-04 DE=-4.73D-06 OVMax= 9.24D-04
Cycle 8 Pass 1 IDiag 1:
E= -278.717319371329 Delta-E= -0.000001309504 Rises=F Damp=F
DIIS: error= 7.43D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -278.717319371329 IErMin= 8 ErrMin= 7.43D-06
ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 2.70D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00
Coeff-Com: -0.698D+00 0.143D+01
Coeff: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00
Coeff: -0.698D+00 0.143D+01
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.08D-06 MaxDP=3.17D-05 DE=-1.31D-06 OVMax= 9.76D-05
Cycle 9 Pass 1 IDiag 1:
E= -278.717319389126 Delta-E= -0.000000017797 Rises=F Damp=F
DIIS: error= 6.54D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -278.717319389126 IErMin= 9 ErrMin= 6.54D-07
ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 5.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01
Coeff-Com: 0.174D+00-0.438D+00 0.133D+01
Coeff: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01
Coeff: 0.174D+00-0.438D+00 0.133D+01
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.28D-07 MaxDP=2.39D-06 DE=-1.78D-08 OVMax= 7.97D-06
Cycle 10 Pass 1 IDiag 1:
E= -278.717319389291 Delta-E= -0.000000000165 Rises=F Damp=F
DIIS: error= 5.35D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -278.717319389291 IErMin=10 ErrMin= 5.35D-08
ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 5.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02
Coeff-Com: -0.310D-01 0.826D-01-0.318D+00 0.126D+01
Coeff: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02
Coeff: -0.310D-01 0.826D-01-0.318D+00 0.126D+01
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.65D-10 OVMax= 7.17D-07
Cycle 11 Pass 1 IDiag 1:
E= -278.717319389288 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 7.66D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -278.717319389291 IErMin=11 ErrMin= 7.66D-09
ErrMax= 7.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 5.83D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02
Coeff-Com: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01
Coeff: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02
Coeff: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 2.33D-12 OVMax= 5.81D-08
SCF Done: E(RHF) = -278.717319389 A.U. after 11 cycles
NFock= 11 Conv=0.35D-08 -V/T= 2.0013
KE= 2.783547094860D+02 PE=-1.075797213163D+03 EE= 3.066174577640D+02
Leave Link 502 at Tue Nov 3 22:45:20 2020, MaxMem= 33554432 cpu: 328.9
(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 1.10D-04
Largest core mixing into a valence orbital is 5.18D-05
Range of M.O.s used for correlation: 7 99
NBasis= 99 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 93 NOA= 15 NOB= 15 NVA= 78 NVB= 78
Leave Link 801 at Tue Nov 3 22:45:25 2020, MaxMem= 33554432 cpu: 5.0
(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= 33160523
LASXX= 1383624 LTotXX= 1383624 LenRXX= 2820497
LTotAB= 1436873 MaxLAS= 4519800 LenRXY= 0
NonZer= 4204121 LenScr= 6815744 LnRSAI= 4519800
LnScr1= 7208960 LExtra= 0 Total= 21365001
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 = 0.4193882719D-01 E2= -0.1167736652D+00
alpha-beta T2 = 0.2114392734D+00 E2= -0.6169719519D+00
beta-beta T2 = 0.4193882719D-01 E2= -0.1167736652D+00
ANorm= 0.1138119909D+01
E2 = -0.8505192823D+00 EUMP2 = -0.27956783867157D+03
Leave Link 804 at Tue Nov 3 22:50:42 2020, MaxMem= 33554432 cpu: 316.9
(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=15478078.
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= 4950 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)= 0.22546701D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.6401703D+00 conv= 1.00D-05.
RLE energy= -0.8409802095
E3= -0.13073857D-01 EUMP3= -0.27958091253D+03
E4(DQ)= 0.83347755D-03 UMP4(DQ)= -0.27958007905D+03
E4(SDQ)= -0.92565996D-02 UMP4(SDQ)= -0.27959016913D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.84087205 E(Corr)= -279.55819143
NORM(A)= 0.11364765D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.7992110D-01 conv= 1.00D-05.
RLE energy= -0.8715366839
DE(Corr)= -0.86935479 E(CORR)= -279.58667417 Delta=-2.85D-02
NORM(A)= 0.11504845D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.6389562D-01 conv= 1.00D-05.
RLE energy= -0.8732388925
DE(Corr)= -0.87052017 E(CORR)= -279.58783956 Delta=-1.17D-03
NORM(A)= 0.11543766D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.0775535D-02 conv= 1.00D-05.
RLE energy= -0.8736375545
DE(Corr)= -0.87334495 E(CORR)= -279.59066433 Delta=-2.82D-03
NORM(A)= 0.11560517D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9859842D-02 conv= 1.00D-05.
RLE energy= -0.8738547504
DE(Corr)= -0.87375875 E(CORR)= -279.59107814 Delta=-4.14D-04
NORM(A)= 0.11566753D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0874329D-02 conv= 1.00D-05.
RLE energy= -0.8737996587
DE(Corr)= -0.87381520 E(CORR)= -279.59113459 Delta=-5.64D-05
NORM(A)= 0.11567300D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.5693764D-03 conv= 1.00D-05.
RLE energy= -0.8738090653
DE(Corr)= -0.87382216 E(CORR)= -279.59114155 Delta=-6.96D-06
NORM(A)= 0.11567523D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1274413D-03 conv= 1.00D-05.
RLE energy= -0.8738147928
DE(Corr)= -0.87381649 E(CORR)= -279.59113588 Delta= 5.68D-06
NORM(A)= 0.11567583D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7292834D-04 conv= 1.00D-05.
RLE energy= -0.8738187953
DE(Corr)= -0.87381897 E(CORR)= -279.59113836 Delta=-2.49D-06
NORM(A)= 0.11567607D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3395099D-04 conv= 1.00D-05.
RLE energy= -0.8738191027
DE(Corr)= -0.87381886 E(CORR)= -279.59113825 Delta= 1.17D-07
NORM(A)= 0.11567620D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.7706843D-05 conv= 1.00D-05.
RLE energy= -0.8738196612
DE(Corr)= -0.87381957 E(CORR)= -279.59113895 Delta=-7.07D-07
NORM(A)= 0.11567627D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9362257D-05 conv= 1.00D-05.
RLE energy= -0.8738198299
DE(Corr)= -0.87381972 E(CORR)= -279.59113911 Delta=-1.59D-07
NORM(A)= 0.11567632D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1894979D-05 conv= 1.00D-05.
RLE energy= -0.8738198837
DE(Corr)= -0.87381985 E(CORR)= -279.59113924 Delta=-1.23D-07
NORM(A)= 0.11567634D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.5173819D-06 conv= 1.00D-05.
RLE energy= -0.8738199286
DE(Corr)= -0.87381991 E(CORR)= -279.59113930 Delta=-6.04D-08
NORM(A)= 0.11567636D+01
CI/CC converged in 14 iterations to DelEn=-6.04D-08 Conv= 1.00D-07 ErrA1= 4.52D-06 Conv= 1.00D-05
Largest amplitude= 8.34D-02
IPart= 1 IA= 5 10.06% done.
IPart= 1 IA= 10 21.88% done.
IPart= 1 IA= 14 30.74% done.
IPart= 1 IA= 19 41.06% done.
IPart= 1 IA= 24 50.55% done.
IPart= 1 IA= 30 60.84% done.
IPart= 1 IA= 37 71.33% done.
IPart= 1 IA= 44 80.19% done.
IPart= 1 IA= 54 90.01% done.
Time for triples= 362.27 seconds.
T4(CCSD)= -0.40991055D-01
T5(CCSD)= 0.16669188D-02
CCSD(T)= -0.27963046343D+03
Discarding MO integrals.
Leave Link 913 at Wed Nov 4 05:06:47 2020, MaxMem= 33554432 cpu: 22564.0
(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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E')
(E') (E') (A1') (A2') (E') (E') (A2") (A1') (E')
(E') (E") (E")
Virtual (E") (E") (A1') (E') (E') (A2") (E') (E') (A1')
(A2') (E') (E') (A2") (E') (E') (A1') (E") (E")
(E') (E') (E') (E') (A1') (A2') (A1') (E') (E')
(A1') (E") (E") (A2") (E') (E') (A2") (A1") (E")
(E") (A2') (E') (E') (A1') (E") (E") (A1') (E')
(E') (A2') (E') (E') (A2") (E') (E') (E") (E")
(A1') (E') (E') (E') (E') (E") (E") (A1') (A2')
(E") (E") (E') (E') (A2") (A1") (E') (E') (A1')
(E') (E') (A2') (E') (E') (A1')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352
Alpha occ. eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034
Alpha occ. eigenvalues -- -0.93034 -0.75983 -0.74273 -0.61192 -0.61192
Alpha occ. eigenvalues -- -0.60813 -0.57435 -0.43666 -0.43666 -0.43544
Alpha occ. eigenvalues -- -0.43544
Alpha virt. eigenvalues -- 0.09798 0.09798 0.20525 0.22144 0.22144
Alpha virt. eigenvalues -- 0.31071 0.38389 0.38389 0.39783 0.45294
Alpha virt. eigenvalues -- 0.53884 0.53884 0.63827 0.69420 0.69420
Alpha virt. eigenvalues -- 0.70162 0.71408 0.71408 0.75493 0.75493
Alpha virt. eigenvalues -- 0.91532 0.91532 0.91745 0.94643 0.97023
Alpha virt. eigenvalues -- 1.04454 1.04454 1.05833 1.07508 1.07508
Alpha virt. eigenvalues -- 1.10349 1.16657 1.16657 1.20731 1.23670
Alpha virt. eigenvalues -- 1.31016 1.31016 1.32114 1.37102 1.37102
Alpha virt. eigenvalues -- 1.53105 1.53565 1.53565 1.63804 1.72438
Alpha virt. eigenvalues -- 1.72438 1.77403 1.79367 1.79367 1.90141
Alpha virt. eigenvalues -- 1.92982 1.92982 1.99833 1.99833 2.04583
Alpha virt. eigenvalues -- 2.16873 2.16873 2.39645 2.39645 2.41575
Alpha virt. eigenvalues -- 2.41575 2.47070 2.51340 2.53956 2.53956
Alpha virt. eigenvalues -- 2.56590 2.56590 2.67385 2.94809 2.95306
Alpha virt. eigenvalues -- 2.95306 3.03365 3.10946 3.10946 3.25618
Alpha virt. eigenvalues -- 3.27445 3.27445 3.57941
Molecular Orbital Coefficients:
1 2 3 4 5
(E')--O (E')--O (A1')--O (E')--O (E')--O
Eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352
1 1 C 1S 0.00000 -0.00007 0.00014 0.00000 0.81427
2 2S 0.00000 0.00005 0.00028 0.00000 0.01415
3 3S 0.00000 -0.00177 0.00295 0.00000 -0.00343
4 4PX -0.00002 0.00000 0.00000 0.00012 0.00000
5 4PY 0.00000 -0.00004 0.00002 0.00000 -0.00030
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00157 0.00000 0.00000 -0.00016 0.00000
8 5PY 0.00000 0.00162 -0.00141 0.00000 0.00037
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.00017 0.00024 0.00000 -0.00066
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 0.00030 -0.00061 0.00000 0.00014
14 6D-2 0.00063 0.00000 0.00000 -0.00019 0.00000
15 2 C 1S 0.00006 0.00003 0.00014 0.70518 -0.40713
16 2S -0.00004 -0.00002 0.00028 0.01226 -0.00708
17 3S 0.00153 0.00088 0.00295 -0.00297 0.00171
18 4PX 0.00003 0.00003 0.00002 -0.00019 0.00018
19 4PY -0.00003 0.00001 -0.00001 0.00018 0.00002
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00082 -0.00138 -0.00122 0.00024 -0.00023
22 5PY 0.00138 -0.00078 0.00070 -0.00023 -0.00003
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00015 0.00009 0.00024 -0.00057 0.00033
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 0.00040 -0.00040 0.00030 -0.00014 -0.00011
28 6D-2 -0.00007 -0.00040 -0.00053 0.00006 -0.00014
29 3 C 1S -0.00006 0.00003 0.00014 -0.70518 -0.40713
30 2S 0.00004 -0.00002 0.00028 -0.01226 -0.00708
31 3S -0.00153 0.00088 0.00295 0.00297 0.00171
32 4PX 0.00003 -0.00003 -0.00002 -0.00019 -0.00018
33 4PY 0.00003 0.00001 -0.00001 -0.00018 0.00002
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.00082 0.00138 0.00122 0.00024 0.00023
36 5PY -0.00138 -0.00078 0.00070 0.00023 -0.00003
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00015 0.00009 0.00024 0.00057 0.00033
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.00040 -0.00040 0.00030 0.00014 -0.00011
42 6D-2 -0.00007 0.00040 0.00053 0.00006 0.00014
43 4 N 1S 0.70519 -0.40714 0.57580 -0.00020 -0.00012
44 2S 0.01218 -0.00703 0.00999 0.00013 0.00007
45 3S -0.00595 0.00344 -0.00556 -0.00013 -0.00008
46 4PX -0.00145 0.00077 -0.00106 -0.00001 -0.00007
47 4PY -0.00077 0.00056 -0.00061 -0.00007 0.00007
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00147 -0.00059 0.00179 0.00019 0.00059
50 5PY 0.00059 -0.00078 0.00104 0.00059 -0.00049
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.00018 0.00010 -0.00023 0.00024 0.00014
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00005 0.00009 -0.00014 0.00005 -0.00004
56 6D-2 -0.00003 -0.00005 -0.00024 0.00001 0.00005
57 5 N 1S 0.00000 0.81429 0.57580 0.00000 0.00023
58 2S 0.00000 0.01406 0.00999 0.00000 -0.00015
59 3S 0.00000 -0.00688 -0.00556 0.00000 0.00015
60 4PX -0.00012 0.00000 0.00000 0.00011 0.00000
61 4PY 0.00000 0.00189 0.00122 0.00000 -0.00005
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00044 0.00000 0.00000 -0.00083 0.00000
64 5PY 0.00000 -0.00181 -0.00207 0.00000 0.00053
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 -0.00020 -0.00023 0.00000 -0.00027
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00028 0.00000 0.00004
70 6D-2 -0.00012 0.00000 0.00000 -0.00007 0.00000
71 6 N 1S -0.70519 -0.40714 0.57580 0.00020 -0.00012
72 2S -0.01218 -0.00703 0.00999 -0.00013 0.00007
73 3S 0.00595 0.00344 -0.00556 0.00013 -0.00008
74 4PX -0.00145 -0.00077 0.00106 -0.00001 0.00007
75 4PY 0.00077 0.00056 -0.00061 0.00007 0.00007
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00147 0.00059 -0.00179 0.00019 -0.00059
78 5PY -0.00059 -0.00078 0.00104 -0.00059 -0.00049
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00018 0.00010 -0.00023 -0.00024 0.00014
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 -0.00005 0.00009 -0.00014 -0.00005 -0.00004
84 6D-2 -0.00003 0.00005 0.00024 0.00001 -0.00005
85 7 H 1S 0.00000 0.00000 -0.00027 0.00034 0.00020
86 2S -0.00047 0.00027 0.00022 -0.00070 -0.00040
87 3PX -0.00003 -0.00015 -0.00014 0.00021 0.00011
88 3PY 0.00015 0.00020 -0.00008 0.00011 0.00008
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 -0.00027 0.00000 -0.00040
91 2S 0.00000 -0.00054 0.00022 0.00000 0.00080
92 3PX -0.00029 0.00000 0.00000 0.00002 0.00000
93 3PY 0.00000 -0.00006 0.00016 0.00000 0.00028
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 -0.00027 -0.00034 0.00020
96 2S 0.00047 0.00027 0.00022 0.00070 -0.00040
97 3PX -0.00003 0.00015 0.00014 0.00021 -0.00011
98 3PY -0.00015 0.00020 -0.00008 -0.00011 0.00008
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1')--O (A1')--O (E')--O (E')--O (E')--O
Eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034
1 1 C 1S 0.57577 -0.08334 0.00000 0.09356 -0.12445
2 2S 0.01036 0.16726 0.00000 -0.19174 0.27104
3 3S -0.00020 0.03974 0.00000 -0.10043 0.18849
4 4PX 0.00000 0.00000 0.17325 0.00000 0.00000
5 4PY -0.00043 -0.07692 0.00000 0.05629 0.05419
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.01352 0.00000 0.00000
8 5PY -0.00199 0.00141 0.00000 0.02927 -0.02434
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00067 -0.01146 0.00000 0.01158 -0.00896
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 0.00016 0.00810 0.00000 -0.01249 0.01141
14 6D-2 0.00000 0.00000 -0.03351 0.00000 0.00000
15 2 C 1S 0.57577 -0.08334 -0.08102 -0.04678 0.06223
16 2S 0.01036 0.16726 0.16605 0.09587 -0.13552
17 3S -0.00020 0.03974 0.08697 0.05021 -0.09425
18 4PX -0.00037 -0.06662 0.00110 -0.09939 -0.11193
19 4PY 0.00022 0.03846 0.09939 -0.11586 -0.13967
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00173 0.00122 -0.01857 -0.01853 -0.00155
22 5PY 0.00100 -0.00071 0.01853 -0.00282 -0.02703
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00067 -0.01146 -0.01003 -0.00579 0.00448
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 -0.00008 -0.00405 -0.01992 0.02201 0.01806
28 6D-2 0.00014 0.00702 0.00099 0.01992 0.00384
29 3 C 1S 0.57577 -0.08334 0.08102 -0.04678 0.06223
30 2S 0.01036 0.16726 -0.16605 0.09587 -0.13552
31 3S -0.00020 0.03974 -0.08697 0.05021 -0.09425
32 4PX 0.00037 0.06662 0.00110 0.09939 0.11193
33 4PY 0.00022 0.03846 -0.09939 -0.11586 -0.13967
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00173 -0.00122 -0.01857 0.01853 0.00155
36 5PY 0.00100 -0.00071 -0.01853 -0.00282 -0.02703
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00067 -0.01146 0.01003 -0.00579 0.00448
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.00008 -0.00405 0.01992 0.02201 0.01806
42 6D-2 -0.00014 -0.00702 0.00099 -0.01992 -0.00384
43 4 N 1S -0.00025 -0.09449 -0.13036 0.07526 0.03216
44 2S 0.00083 0.18741 0.26628 -0.15374 -0.06787
45 3S -0.00389 0.18191 0.23741 -0.13707 -0.08474
46 4PX -0.00008 -0.06882 -0.04407 0.06024 -0.10976
47 4PY -0.00005 -0.03973 -0.06024 -0.02549 0.18991
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00180 -0.03450 -0.01475 0.01777 -0.04505
50 5PY 0.00104 -0.01992 -0.01777 -0.00576 0.07668
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00041 -0.00908 -0.00864 0.00499 0.00051
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00006 0.00011 -0.00751 -0.00739 0.01844
56 6D-2 0.00011 0.00019 -0.00128 0.00751 -0.00830
57 5 N 1S -0.00025 -0.09449 0.00000 -0.15052 -0.06431
58 2S 0.00083 0.18741 0.00000 0.30748 0.13573
59 3S -0.00389 0.18191 0.00000 0.27413 0.16947
60 4PX 0.00000 0.00000 0.06027 0.00000 0.00000
61 4PY 0.00009 0.07947 0.00000 0.07885 -0.00020
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.01602 0.00000 0.00000
64 5PY -0.00207 0.03983 0.00000 0.02501 -0.00136
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00041 -0.00908 0.00000 -0.00998 -0.00103
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 -0.00013 -0.00022 0.00000 0.00562 0.00407
70 6D-2 0.00000 0.00000 0.01172 0.00000 0.00000
71 6 N 1S -0.00025 -0.09449 0.13036 0.07526 0.03216
72 2S 0.00083 0.18741 -0.26628 -0.15374 -0.06787
73 3S -0.00389 0.18191 -0.23741 -0.13707 -0.08474
74 4PX 0.00008 0.06882 -0.04407 -0.06024 0.10976
75 4PY -0.00005 -0.03973 0.06024 -0.02549 0.18991
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.00180 0.03450 -0.01475 -0.01777 0.04505
78 5PY 0.00104 -0.01992 0.01777 -0.00576 0.07668
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00041 -0.00908 0.00864 0.00499 0.00051
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 0.00006 0.00011 0.00751 -0.00739 0.01844
84 6D-2 -0.00011 -0.00019 -0.00128 -0.00751 0.00830
85 7 H 1S -0.00006 0.03196 -0.04795 0.02768 -0.08566
86 2S 0.00112 -0.00126 -0.00747 0.00431 -0.01569
87 3PX -0.00025 0.00621 -0.00543 0.00664 -0.00703
88 3PY -0.00014 0.00359 -0.00664 -0.00223 -0.00769
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00006 0.03196 0.00000 -0.05537 0.17133
91 2S 0.00112 -0.00126 0.00000 -0.00863 0.03137
92 3PX 0.00000 0.00000 0.00606 0.00000 0.00000
93 3PY 0.00029 -0.00717 0.00000 0.00927 -0.01987
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00006 0.03196 0.04795 0.02768 -0.08566
96 2S 0.00112 -0.00126 0.00747 0.00431 -0.01569
97 3PX 0.00025 -0.00621 -0.00543 -0.00664 0.00703
98 3PY -0.00014 0.00359 0.00664 -0.00223 -0.00769
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(E')--O (A1')--O (A2')--O (E')--O (E')--O
Eigenvalues -- -0.93034 -0.75983 -0.74273 -0.61192 -0.61192
1 1 C 1S 0.00000 -0.03866 0.00000 0.00000 0.01287
2 2S 0.00000 0.08104 0.00000 0.00000 -0.04306
3 3S 0.00000 0.08831 0.00000 0.00000 -0.03160
4 4PX -0.20429 0.00000 0.28141 0.07383 0.00000
5 4PY 0.00000 0.23582 0.00000 0.00000 0.37416
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.02793 0.00000 0.03961 0.04533 0.00000
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13 6D+2 0.00000 0.00367 0.00000 0.00000 -0.02832
14 6D-2 0.02027 0.00000 -0.01348 0.01308 0.00000
15 2 C 1S -0.10778 -0.03866 0.00000 0.01115 -0.00644
16 2S 0.23473 0.08104 0.00000 -0.03729 0.02153
17 3S 0.16324 0.08831 0.00000 -0.02737 0.01580
18 4PX -0.01043 0.20422 -0.14070 0.29908 -0.13005
19 4PY -0.11193 -0.11791 -0.24371 -0.13005 0.14891
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.02524 0.06186 -0.01980 0.12369 -0.04524
22 5PY -0.00155 -0.03572 -0.03430 -0.04524 0.07145
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00776 0.00613 0.00000 0.00585 -0.00338
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 0.00384 -0.00183 0.01167 0.01793 0.00273
28 6D-2 0.01363 0.00318 0.00674 -0.01797 0.01793
29 3 C 1S 0.10778 -0.03866 0.00000 -0.01115 -0.00644
30 2S -0.23473 0.08104 0.00000 0.03729 0.02153
31 3S -0.16324 0.08831 0.00000 0.02737 0.01580
32 4PX -0.01043 -0.20422 -0.14070 0.29908 0.13005
33 4PY 0.11193 -0.11791 0.24371 0.13005 0.14891
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.02524 -0.06186 -0.01980 0.12369 0.04524
36 5PY 0.00155 -0.03572 0.03430 0.04524 0.07145
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00776 0.00613 0.00000 -0.00585 -0.00338
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.00384 -0.00183 -0.01167 -0.01793 0.00273
42 6D-2 0.01363 -0.00318 0.00674 -0.01797 -0.01793
43 4 N 1S 0.05569 0.00086 0.00000 -0.00694 -0.00401
44 2S -0.11755 -0.00170 0.00000 0.01997 0.01153
45 3S -0.14677 0.01161 0.00000 0.02993 0.01728
46 4PX 0.06317 0.10758 -0.13710 0.08367 0.16520
47 4PY -0.10976 0.06211 0.23747 0.16520 -0.10708
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.02465 0.05482 -0.06948 0.05909 0.08268
50 5PY -0.04505 0.03165 0.12035 0.08268 -0.03639
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00089 0.00251 0.00000 0.00324 0.00187
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.00830 -0.00713 0.01706 0.00276 -0.02267
56 6D-2 0.00886 -0.01236 -0.00985 -0.01948 0.00276
57 5 N 1S 0.00000 0.00086 0.00000 0.00000 0.00802
58 2S 0.00000 -0.00170 0.00000 0.00000 -0.02306
59 3S 0.00000 0.01161 0.00000 0.00000 -0.03455
60 4PX 0.25328 0.00000 0.27420 -0.20246 0.00000
61 4PY 0.00000 -0.12422 0.00000 0.00000 0.17905
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.10269 0.00000 0.13896 -0.08412 0.00000
64 5PY 0.00000 -0.06330 0.00000 0.00000 0.10683
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00251 0.00000 0.00000 -0.00374
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.01427 0.00000 0.00000 -0.01788
70 6D-2 0.02323 0.00000 0.01970 -0.02427 0.00000
71 6 N 1S -0.05569 0.00086 0.00000 0.00694 -0.00401
72 2S 0.11755 -0.00170 0.00000 -0.01997 0.01153
73 3S 0.14677 0.01161 0.00000 -0.02993 0.01728
74 4PX 0.06317 -0.10758 -0.13710 0.08367 -0.16520
75 4PY 0.10976 0.06211 -0.23747 -0.16520 -0.10708
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.02465 -0.05482 -0.06948 0.05909 -0.08268
78 5PY 0.04505 0.03165 -0.12035 -0.08268 -0.03639
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 -0.00089 0.00251 0.00000 -0.00324 0.00187
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 0.00830 -0.00713 -0.01706 -0.00276 -0.02267
84 6D-2 0.00886 0.01236 -0.00985 -0.01948 -0.00276
85 7 H 1S -0.14837 0.21367 0.00000 -0.25167 -0.14530
86 2S -0.02717 0.04121 0.00000 -0.07808 -0.04508
87 3PX -0.01581 0.01844 -0.00187 -0.01528 -0.00795
88 3PY -0.00703 0.01065 0.00324 -0.00795 -0.00610
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.21367 0.00000 0.00000 0.29061
91 2S 0.00000 0.04121 0.00000 0.00000 0.09016
92 3PX -0.00363 0.00000 0.00374 -0.00151 0.00000
93 3PY 0.00000 -0.02129 0.00000 0.00000 -0.01987
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.14837 0.21367 0.00000 0.25167 -0.14530
96 2S 0.02717 0.04121 0.00000 0.07808 -0.04508
97 3PX -0.01581 -0.01844 -0.00187 -0.01528 0.00795
98 3PY 0.00703 0.01065 -0.00324 0.00795 -0.00610
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(A2")--O (A1')--O (E')--O (E')--O (E")--O
Eigenvalues -- -0.60813 -0.57435 -0.43666 -0.43666 -0.43544
1 1 C 1S 0.00000 0.05115 0.00000 0.01991 0.00000
2 2S 0.00000 -0.12525 0.00000 -0.05572 0.00000
3 3S 0.00000 -0.07184 0.00000 -0.03294 0.00000
4 4PX 0.00000 0.00000 -0.21418 0.00000 0.00000
5 4PY 0.00000 -0.01690 0.00000 -0.05723 0.00000
6 4PZ 0.21107 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.02941 0.00000 0.00000
8 5PY 0.00000 -0.03259 0.00000 -0.06856 0.00000
9 5PZ 0.11554 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00037 0.00000 -0.00005 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.04266
12 6D-1 -0.02360 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.03816 0.00000 0.03800 0.00000
14 6D-2 0.00000 0.00000 0.03542 0.00000 0.00000
15 2 C 1S 0.00000 0.05115 0.01724 -0.00996 0.00000
16 2S 0.00000 -0.12525 -0.04826 0.02786 0.00000
17 3S 0.00000 -0.07184 -0.02853 0.01647 0.00000
18 4PX 0.00000 -0.01463 -0.09647 -0.06796 0.00000
19 4PY 0.00000 0.00845 -0.06796 -0.17494 0.00000
20 4PZ 0.21107 0.00000 0.00000 0.00000 0.24218
21 5PX 0.00000 -0.02823 -0.04407 0.04242 0.00000
22 5PY 0.00000 0.01630 0.04242 0.00492 0.00000
23 5PZ 0.11554 0.00000 0.00000 0.00000 0.17153
24 6D 0 0.00000 0.00037 -0.00004 0.00002 0.00000
25 6D+1 -0.02044 0.00000 0.00000 0.00000 -0.00310
26 6D-1 0.01180 0.00000 0.00000 0.00000 0.02642
27 6D+2 0.00000 -0.01908 -0.00112 0.03606 0.00000
28 6D-2 0.00000 0.03305 0.03735 -0.00112 0.00000
29 3 C 1S 0.00000 0.05115 -0.01724 -0.00996 0.00000
30 2S 0.00000 -0.12525 0.04826 0.02786 0.00000
31 3S 0.00000 -0.07184 0.02853 0.01647 0.00000
32 4PX 0.00000 0.01463 -0.09647 0.06796 0.00000
33 4PY 0.00000 0.00845 0.06796 -0.17494 0.00000
34 4PZ 0.21107 0.00000 0.00000 0.00000 -0.24218
35 5PX 0.00000 0.02823 -0.04407 -0.04242 0.00000
36 5PY 0.00000 0.01630 -0.04242 0.00492 0.00000
37 5PZ 0.11554 0.00000 0.00000 0.00000 -0.17153
38 6D 0 0.00000 0.00037 0.00004 0.00002 0.00000
39 6D+1 0.02044 0.00000 0.00000 0.00000 -0.00310
40 6D-1 0.01180 0.00000 0.00000 0.00000 -0.02642
41 6D+2 0.00000 -0.01908 0.00112 0.03606 0.00000
42 6D-2 0.00000 -0.03305 0.03735 0.00112 0.00000
43 4 N 1S 0.00000 -0.07766 -0.04187 -0.02417 0.00000
44 2S 0.00000 0.17435 0.10137 0.05852 0.00000
45 3S 0.00000 0.24581 0.12888 0.07441 0.00000
46 4PX 0.00000 0.20162 0.36586 0.11753 0.00000
47 4PY 0.00000 0.11641 0.11753 0.23015 0.00000
48 4PZ 0.23115 0.00000 0.00000 0.00000 0.32591
49 5PX 0.00000 0.15990 0.29256 0.09708 0.00000
50 5PY 0.00000 0.09232 0.09708 0.18045 0.00000
51 5PZ 0.14835 0.00000 0.00000 0.00000 0.26052
52 6D 0 0.00000 0.01022 0.01317 0.00760 0.00000
53 6D+1 -0.01766 0.00000 0.00000 0.00000 -0.01449
54 6D-1 -0.01020 0.00000 0.00000 0.00000 -0.01847
55 6D+2 0.00000 -0.00166 -0.00767 0.00572 0.00000
56 6D-2 0.00000 -0.00288 -0.00315 -0.00767 0.00000
57 5 N 1S 0.00000 -0.07766 0.00000 0.04835 0.00000
58 2S 0.00000 0.17435 0.00000 -0.11705 0.00000
59 3S 0.00000 0.24581 0.00000 -0.14882 0.00000
60 4PX 0.00000 0.00000 0.16229 0.00000 0.00000
61 4PY 0.00000 -0.23282 0.00000 0.43372 0.00000
62 4PZ 0.23115 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.12440 0.00000 0.00000
64 5PY 0.00000 -0.18464 0.00000 0.34861 0.00000
65 5PZ 0.14835 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.01022 0.00000 -0.01520 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.01750
68 6D-1 0.02039 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00333 0.00000 -0.00758 0.00000
70 6D-2 0.00000 0.00000 0.01015 0.00000 0.00000
71 6 N 1S 0.00000 -0.07766 0.04187 -0.02417 0.00000
72 2S 0.00000 0.17435 -0.10137 0.05852 0.00000
73 3S 0.00000 0.24581 -0.12888 0.07441 0.00000
74 4PX 0.00000 -0.20162 0.36586 -0.11753 0.00000
75 4PY 0.00000 0.11641 -0.11753 0.23015 0.00000
76 4PZ 0.23115 0.00000 0.00000 0.00000 -0.32591
77 5PX 0.00000 -0.15990 0.29256 -0.09708 0.00000
78 5PY 0.00000 0.09232 -0.09708 0.18045 0.00000
79 5PZ 0.14835 0.00000 0.00000 0.00000 -0.26052
80 6D 0 0.00000 0.01022 -0.01317 0.00760 0.00000
81 6D+1 0.01766 0.00000 0.00000 0.00000 -0.01449
82 6D-1 -0.01020 0.00000 0.00000 0.00000 0.01847
83 6D+2 0.00000 -0.00166 0.00767 0.00572 0.00000
84 6D-2 0.00000 0.00288 -0.00315 0.00767 0.00000
85 7 H 1S 0.00000 -0.11803 0.11320 0.06536 0.00000
86 2S 0.00000 -0.02695 0.03453 0.01993 0.00000
87 3PX 0.00000 -0.00489 0.00154 0.00632 0.00000
88 3PY 0.00000 -0.00283 0.00632 -0.00576 0.00000
89 3PZ 0.00696 0.00000 0.00000 0.00000 -0.00756
90 8 H 1S 0.00000 -0.11803 0.00000 -0.13071 0.00000
91 2S 0.00000 -0.02695 0.00000 -0.03987 0.00000
92 3PX 0.00000 0.00000 -0.00941 0.00000 0.00000
93 3PY 0.00000 0.00565 0.00000 0.00518 0.00000
94 3PZ 0.00696 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 -0.11803 -0.11320 0.06536 0.00000
96 2S 0.00000 -0.02695 -0.03453 0.01993 0.00000
97 3PX 0.00000 0.00489 0.00154 -0.00632 0.00000
98 3PY 0.00000 -0.00283 -0.00632 -0.00576 0.00000
99 3PZ 0.00696 0.00000 0.00000 0.00000 0.00756
21 22 23 24 25
(E")--O (E")--V (E")--V (A1')--V (E')--V
Eigenvalues -- -0.43544 0.09798 0.09798 0.20525 0.22144
1 1 C 1S 0.00000 0.00000 0.00000 0.05531 0.00000
2 2S 0.00000 0.00000 0.00000 -0.06794 0.00000
3 3S 0.00000 0.00000 0.00000 -0.83687 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.04784
5 4PY 0.00000 0.00000 0.00000 -0.12898 0.00000
6 4PZ -0.27965 0.00000 0.38666 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.06507
8 5PY 0.00000 0.00000 0.00000 -0.55953 0.00000
9 5PZ -0.19807 0.00000 0.57231 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00505 0.00000
11 6D+1 0.00000 -0.04459 0.00000 0.00000 0.00000
12 6D-1 0.01836 0.00000 0.01020 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00270 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.01490
15 2 C 1S 0.00000 0.00000 0.00000 0.05531 -0.04738
16 2S 0.00000 0.00000 0.00000 -0.06794 0.08126
17 3S 0.00000 0.00000 0.00000 -0.83687 0.92827
18 4PX 0.00000 0.00000 0.00000 -0.11170 0.16111
19 4PY 0.00000 0.00000 0.00000 0.06449 -0.06539
20 4PZ 0.13982 0.33486 -0.19333 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.48456 0.94963
22 5PY 0.00000 0.00000 0.00000 0.27976 -0.51070
23 5PZ 0.09904 0.49564 -0.28616 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00505 0.00150
25 6D+1 -0.02642 -0.00350 -0.02373 0.00000 0.00000
26 6D-1 -0.02741 -0.02373 -0.03090 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 -0.00135 0.01503
28 6D-2 0.00000 0.00000 0.00000 0.00234 -0.01113
29 3 C 1S 0.00000 0.00000 0.00000 0.05531 0.04738
30 2S 0.00000 0.00000 0.00000 -0.06794 -0.08126
31 3S 0.00000 0.00000 0.00000 -0.83687 -0.92827
32 4PX 0.00000 0.00000 0.00000 0.11170 0.16111
33 4PY 0.00000 0.00000 0.00000 0.06449 0.06539
34 4PZ 0.13982 -0.33486 -0.19333 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.48456 0.94963
36 5PY 0.00000 0.00000 0.00000 0.27976 0.51070
37 5PZ 0.09904 -0.49564 -0.28616 0.00000 0.00000
38 6D 0 0.00000 0.00000 0.00000 0.00505 -0.00150
39 6D+1 0.02642 -0.00350 0.02373 0.00000 0.00000
40 6D-1 -0.02741 0.02373 -0.03090 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 -0.00135 -0.01503
42 6D-2 0.00000 0.00000 0.00000 -0.00234 -0.01113
43 4 N 1S 0.00000 0.00000 0.00000 0.00173 0.00683
44 2S 0.00000 0.00000 0.00000 0.00932 -0.03050
45 3S 0.00000 0.00000 0.00000 -0.10802 0.10242
46 4PX 0.00000 0.00000 0.00000 -0.00818 0.01521
47 4PY 0.00000 0.00000 0.00000 -0.00472 0.02602
48 4PZ -0.18816 -0.25283 -0.14597 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 0.10470 -0.10394
50 5PY 0.00000 0.00000 0.00000 0.06045 -0.00904
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56 6D-2 0.00000 0.00000 0.00000 0.01025 -0.00684
57 5 N 1S 0.00000 0.00000 0.00000 0.00173 0.00000
58 2S 0.00000 0.00000 0.00000 0.00932 0.00000
59 3S 0.00000 0.00000 0.00000 -0.10802 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.02985
61 4PY 0.00000 0.00000 0.00000 0.00945 0.00000
62 4PZ 0.37633 0.00000 0.29194 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.08829
64 5PY 0.00000 0.00000 0.00000 -0.12090 0.00000
65 5PZ 0.30083 0.00000 0.43754 0.00000 0.00000
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67 6D+1 0.00000 0.03374 0.00000 0.00000 0.00000
68 6D-1 0.02516 0.00000 0.00403 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 -0.01184 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00172
71 6 N 1S 0.00000 0.00000 0.00000 0.00173 -0.00683
72 2S 0.00000 0.00000 0.00000 0.00932 0.03050
73 3S 0.00000 0.00000 0.00000 -0.10802 -0.10242
74 4PX 0.00000 0.00000 0.00000 0.00818 0.01521
75 4PY 0.00000 0.00000 0.00000 -0.00472 -0.02602
76 4PZ -0.18816 0.25283 -0.14597 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 -0.10470 -0.10394
78 5PY 0.00000 0.00000 0.00000 0.06045 0.00904
79 5PZ -0.15041 0.37892 -0.21877 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00445 0.00409
81 6D+1 -0.01847 0.01146 0.01286 0.00000 0.00000
82 6D-1 -0.00684 0.01286 0.02632 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00592 0.00494
84 6D-2 0.00000 0.00000 0.00000 -0.01025 -0.00684
85 7 H 1S 0.00000 0.00000 0.00000 0.02625 0.01131
86 2S 0.00000 0.00000 0.00000 1.26686 1.80401
87 3PX 0.00000 0.00000 0.00000 0.01130 0.01962
88 3PY 0.00000 0.00000 0.00000 0.00653 0.00928
89 3PZ 0.00436 -0.01787 -0.01032 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.02625 0.00000
91 2S 0.00000 0.00000 0.00000 1.26686 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00355
93 3PY 0.00000 0.00000 0.00000 -0.01305 0.00000
94 3PZ -0.00873 0.00000 0.02063 0.00000 0.00000
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96 2S 0.00000 0.00000 0.00000 1.26686 -1.80401
97 3PX 0.00000 0.00000 0.00000 -0.01130 0.01962
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99 3PZ 0.00436 0.01787 -0.01032 0.00000 0.00000
26 27 28 29 30
(E')--V (A2")--V (E')--V (E')--V (A1')--V
Eigenvalues -- 0.22144 0.31071 0.38389 0.38389 0.39783
1 1 C 1S 0.05471 0.00000 0.00000 -0.06258 0.03688
2 2S -0.09383 0.00000 0.00000 0.09979 0.12683
3 3S -1.07187 0.00000 0.00000 0.83817 -1.80244
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5 4PY -0.19886 0.00000 0.00000 -0.13998 0.00083
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16 2S 0.04691 0.00000 -0.08642 -0.04989 0.12683
17 3S 0.53593 0.00000 -0.72588 -0.41909 -1.80244
18 4PX 0.06539 0.00000 0.07668 0.10963 0.00072
19 4PY -0.08560 0.00000 -0.10963 0.04991 -0.00042
20 4PZ 0.00000 0.19900 0.00000 0.00000 0.00000
21 5PX 0.51070 0.00000 0.21657 1.07131 0.76415
22 5PY -0.35992 0.00000 -1.07131 1.02048 -0.44118
23 5PZ 0.00000 0.57842 0.00000 0.00000 0.00000
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27 6D+2 -0.00622 0.00000 -0.00086 -0.01457 0.02100
28 6D-2 -0.01503 0.00000 0.01556 0.00086 -0.03637
29 3 C 1S -0.02735 0.00000 -0.05419 0.03129 0.03688
30 2S 0.04691 0.00000 0.08642 -0.04989 0.12683
31 3S 0.53593 0.00000 0.72588 -0.41909 -1.80244
32 4PX -0.06539 0.00000 0.07668 -0.10963 -0.00072
33 4PY -0.08560 0.00000 0.10963 0.04991 -0.00042
34 4PZ 0.00000 0.19900 0.00000 0.00000 0.00000
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36 5PY -0.35992 0.00000 1.07131 1.02048 -0.44118
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40 6D-1 0.00000 -0.00940 0.00000 0.00000 0.00000
41 6D+2 -0.00622 0.00000 0.00086 -0.01457 0.02100
42 6D-2 0.01503 0.00000 0.01556 -0.00086 0.03637
43 4 N 1S -0.00394 0.00000 -0.09808 0.05663 -0.08326
44 2S 0.01761 0.00000 0.06873 -0.03968 0.03724
45 3S -0.05913 0.00000 2.15650 -1.24506 1.85516
46 4PX -0.02602 0.00000 -0.00177 0.03485 -0.08492
47 4PY 0.01483 0.00000 -0.03485 -0.03846 -0.04903
48 4PZ 0.00000 -0.28622 0.00000 0.00000 0.00000
49 5PX 0.00904 0.00000 -0.37211 0.17123 -0.78018
50 5PY 0.09351 0.00000 -0.17123 0.17438 -0.45044
51 5PZ 0.00000 -0.54071 0.00000 0.00000 0.00000
52 6D 0 0.00236 0.00000 -0.01147 0.00662 -0.04964
53 6D+1 0.00000 0.00042 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00024 0.00000 0.00000 0.00000
55 6D+2 0.00113 0.00000 0.01391 0.02335 -0.00698
56 6D-2 0.00494 0.00000 -0.00729 -0.01391 -0.01210
57 5 N 1S 0.00789 0.00000 0.00000 -0.11326 -0.08326
58 2S -0.03522 0.00000 0.00000 0.07936 0.03724
59 3S 0.11827 0.00000 0.00000 2.49011 1.85516
60 4PX 0.00000 0.00000 0.05858 0.00000 0.00000
61 4PY -0.03023 0.00000 0.00000 0.02189 0.09806
62 4PZ 0.00000 -0.28622 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 -0.07552 0.00000 0.00000
64 5PY 0.10916 0.00000 0.00000 0.47097 0.90088
65 5PZ 0.00000 -0.54071 0.00000 0.00000 0.00000
66 6D 0 -0.00473 0.00000 0.00000 -0.01325 -0.04964
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.00048 0.00000 0.00000 0.00000
69 6D+2 0.00969 0.00000 0.00000 -0.00073 0.01397
70 6D-2 0.00000 0.00000 -0.03138 0.00000 0.00000
71 6 N 1S -0.00394 0.00000 0.09808 0.05663 -0.08326
72 2S 0.01761 0.00000 -0.06873 -0.03968 0.03724
73 3S -0.05913 0.00000 -2.15650 -1.24506 1.85516
74 4PX 0.02602 0.00000 -0.00177 -0.03485 0.08492
75 4PY 0.01483 0.00000 0.03485 -0.03846 -0.04903
76 4PZ 0.00000 -0.28622 0.00000 0.00000 0.00000
77 5PX -0.00904 0.00000 -0.37211 -0.17123 0.78018
78 5PY 0.09351 0.00000 0.17123 0.17438 -0.45044
79 5PZ 0.00000 -0.54071 0.00000 0.00000 0.00000
80 6D 0 0.00236 0.00000 0.01147 0.00662 -0.04964
81 6D+1 0.00000 -0.00042 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00024 0.00000 0.00000 0.00000
83 6D+2 0.00113 0.00000 -0.01391 0.02335 -0.00698
84 6D-2 -0.00494 0.00000 -0.00729 0.01391 0.01210
85 7 H 1S -0.00653 0.00000 -0.05418 0.03128 0.10955
86 2S -1.04155 0.00000 0.34303 -0.19805 -0.01792
87 3PX -0.00928 0.00000 -0.00387 -0.00912 -0.00539
88 3PY -0.00891 0.00000 0.00912 0.01440 -0.00311
89 3PZ 0.00000 0.01823 0.00000 0.00000 0.00000
90 8 H 1S 0.01306 0.00000 0.00000 -0.06256 0.10955
91 2S 2.08310 0.00000 0.00000 0.39610 -0.01792
92 3PX 0.00000 0.00000 -0.01966 0.00000 0.00000
93 3PY -0.02498 0.00000 0.00000 -0.00139 0.00622
94 3PZ 0.00000 0.01823 0.00000 0.00000 0.00000
95 9 H 1S -0.00653 0.00000 0.05418 0.03128 0.10955
96 2S -1.04155 0.00000 -0.34303 -0.19805 -0.01792
97 3PX 0.00928 0.00000 -0.00387 0.00912 0.00539
98 3PY -0.00891 0.00000 -0.00912 0.01440 -0.00311
99 3PZ 0.00000 0.01823 0.00000 0.00000 0.00000
31 32 33 34 35
(A2')--V (E')--V (E')--V (A2")--V (E')--V
Eigenvalues -- 0.45294 0.53884 0.53884 0.63827 0.69420
1 1 C 1S 0.00000 0.00000 -0.08815 0.00000 0.00000
2 2S 0.00000 0.00000 0.04718 0.00000 0.00000
3 3S 0.00000 0.00000 2.65223 0.00000 0.00000
4 4PX -0.07772 -0.25435 0.00000 0.00000 -0.44437
5 4PY 0.00000 0.00000 -0.17291 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.59422 0.00000
7 5PX 2.38423 -1.37651 0.00000 0.00000 0.99673
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12 6D-1 0.00000 0.00000 0.00000 -0.00745 0.00000
13 6D+2 0.00000 0.00000 -0.04829 0.00000 0.00000
14 6D-2 -0.02268 0.00604 0.00000 0.00000 -0.15166
15 2 C 1S 0.00000 -0.07634 0.04408 0.00000 0.05125
16 2S 0.00000 0.04086 -0.02359 0.00000 0.14719
17 3S 0.00000 2.29690 -1.32612 0.00000 -0.90567
18 4PX 0.03886 -0.19327 -0.03526 0.00000 -0.29046
19 4PY 0.06730 -0.03526 -0.23399 0.00000 -0.08886
20 4PZ 0.00000 0.00000 0.00000 -0.59422 0.00000
21 5PX -1.19211 -1.29209 -0.04874 0.00000 0.79288
22 5PY -2.06480 -0.04874 -1.34837 0.00000 0.11769
23 5PZ 0.00000 0.00000 0.00000 0.60070 0.00000
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25 6D+1 0.00000 0.00000 0.00000 -0.00646 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00373 0.00000
27 6D+2 0.01965 0.02353 -0.00754 0.00000 0.00590
28 6D-2 0.01134 -0.03471 0.02353 0.00000 -0.16188
29 3 C 1S 0.00000 0.07634 0.04408 0.00000 -0.05125
30 2S 0.00000 -0.04086 -0.02359 0.00000 -0.14719
31 3S 0.00000 -2.29690 -1.32612 0.00000 0.90567
32 4PX 0.03886 -0.19327 0.03526 0.00000 -0.29046
33 4PY -0.06730 0.03526 -0.23399 0.00000 0.08886
34 4PZ 0.00000 0.00000 0.00000 -0.59422 0.00000
35 5PX -1.19211 -1.29209 0.04874 0.00000 0.79288
36 5PY 2.06480 0.04874 -1.34837 0.00000 -0.11769
37 5PZ 0.00000 0.00000 0.00000 0.60070 0.00000
38 6D 0 0.00000 -0.02406 -0.01389 0.00000 0.09564
39 6D+1 0.00000 0.00000 0.00000 0.00646 0.00000
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41 6D+2 -0.01965 -0.02353 -0.00754 0.00000 -0.00590
42 6D-2 0.01134 -0.03471 -0.02353 0.00000 -0.16188
43 4 N 1S 0.00000 -0.01069 -0.00617 0.00000 -0.02296
44 2S 0.00000 -0.00957 -0.00553 0.00000 0.10993
45 3S 0.00000 0.36725 0.21203 0.00000 -0.33228
46 4PX 0.05347 0.03141 0.22318 0.00000 -0.08625
47 4PY -0.09261 0.22318 -0.22629 0.00000 -0.09329
48 4PZ 0.00000 0.00000 0.00000 -0.01306 0.00000
49 5PX 0.65847 -0.10374 0.80255 0.00000 0.04974
50 5PY -1.14051 0.80255 -1.03045 0.00000 -0.20683
51 5PZ 0.00000 0.00000 0.00000 -0.17036 0.00000
52 6D 0 0.00000 0.01509 0.00871 0.00000 0.02710
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55 6D+2 -0.04791 0.00207 0.01484 0.00000 0.00193
56 6D-2 0.02766 0.01723 0.00207 0.00000 0.07397
57 5 N 1S 0.00000 0.00000 0.01235 0.00000 0.00000
58 2S 0.00000 0.00000 0.01105 0.00000 0.00000
59 3S 0.00000 0.00000 -0.42407 0.00000 0.00000
60 4PX -0.10693 -0.35515 0.00000 0.00000 0.07533
61 4PY 0.00000 0.00000 0.16026 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 -0.01306 0.00000
63 5PX -1.31695 -1.49380 0.00000 0.00000 0.40798
64 5PY 0.00000 0.00000 0.35962 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 -0.17036 0.00000
66 6D 0 0.00000 0.00000 -0.01742 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.03666 0.00000
69 6D+2 0.00000 0.00000 0.01843 0.00000 0.00000
70 6D-2 -0.05532 0.01365 0.00000 0.00000 0.07063
71 6 N 1S 0.00000 0.01069 -0.00617 0.00000 0.02296
72 2S 0.00000 0.00957 -0.00553 0.00000 -0.10993
73 3S 0.00000 -0.36725 0.21203 0.00000 0.33228
74 4PX 0.05347 0.03141 -0.22318 0.00000 -0.08625
75 4PY 0.09261 -0.22318 -0.22629 0.00000 0.09329
76 4PZ 0.00000 0.00000 0.00000 -0.01306 0.00000
77 5PX 0.65847 -0.10374 -0.80255 0.00000 0.04974
78 5PY 1.14051 -0.80255 -1.03045 0.00000 0.20683
79 5PZ 0.00000 0.00000 0.00000 -0.17036 0.00000
80 6D 0 0.00000 -0.01509 0.00871 0.00000 -0.02710
81 6D+1 0.00000 0.00000 0.00000 -0.03175 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.01833 0.00000
83 6D+2 0.04791 -0.00207 0.01484 0.00000 -0.00193
84 6D-2 0.02766 0.01723 -0.00207 0.00000 0.07397
85 7 H 1S 0.00000 -0.03106 -0.01793 0.00000 -0.53020
86 2S 0.00000 -0.22252 -0.12847 0.00000 0.63607
87 3PX 0.00546 0.00668 0.01715 0.00000 0.10080
88 3PY -0.00945 0.01715 -0.01313 0.00000 0.07025
89 3PZ 0.00000 0.00000 0.00000 -0.04241 0.00000
90 8 H 1S 0.00000 0.00000 0.03587 0.00000 0.00000
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36 37 38 39 40
(E')--V (A1')--V (E")--V (E")--V (E')--V
Eigenvalues -- 0.69420 0.70162 0.71408 0.71408 0.75493
1 1 C 1S -0.05917 -0.03747 0.00000 0.00000 0.00000
2 2S -0.16996 0.28930 0.00000 0.00000 0.00000
3 3S 1.04578 -0.49337 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.39243
5 4PY 0.23916 0.01141 0.00000 0.00000 0.00000
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8 5PY -0.72493 0.17811 0.00000 0.00000 0.00000
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13 6D+2 0.16529 0.20657 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.26541
15 2 C 1S 0.02959 -0.03747 0.00000 0.00000 0.01140
16 2S 0.08498 0.28930 0.00000 0.00000 0.47110
17 3S -0.52289 -0.49337 0.00000 0.00000 -0.85342
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19 4PY 0.39307 -0.00570 0.00000 0.00000 0.37357
20 4PZ 0.00000 0.00000 -0.70573 0.40745 0.00000
21 5PX -0.11769 0.15425 0.00000 0.00000 0.64427
22 5PY -0.92878 -0.08906 0.00000 0.00000 -0.81748
23 5PZ 0.00000 0.00000 0.92337 -0.53311 0.00000
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26 6D-1 0.00000 0.00000 -0.03385 0.02421 0.00000
27 6D+2 0.15507 -0.10329 0.00000 0.00000 0.13586
28 6D-2 -0.00590 0.17890 0.00000 0.00000 0.03010
29 3 C 1S 0.02959 -0.03747 0.00000 0.00000 -0.01140
30 2S 0.08498 0.28930 0.00000 0.00000 -0.47110
31 3S -0.52289 -0.49337 0.00000 0.00000 0.85342
32 4PX -0.08886 -0.00988 0.00000 0.00000 -0.25461
33 4PY 0.39307 -0.00570 0.00000 0.00000 -0.37357
34 4PZ 0.00000 0.00000 0.70573 0.40745 0.00000
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36 5PY -0.92878 -0.08906 0.00000 0.00000 0.81748
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42 6D-2 0.00590 -0.17890 0.00000 0.00000 0.03010
43 4 N 1S 0.01326 0.01192 0.00000 0.00000 0.01323
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45 3S 0.19184 0.15248 0.00000 0.00000 1.09190
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50 5PY -0.28856 -0.09117 0.00000 0.00000 -0.07526
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54 6D-1 0.00000 0.00000 0.04327 -0.03276 0.00000
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57 5 N 1S -0.02652 0.01192 0.00000 0.00000 0.00000
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69 6D+2 -0.07508 0.03295 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.03847
71 6 N 1S 0.01326 0.01192 0.00000 0.00000 -0.01323
72 2S -0.06347 -0.03997 0.00000 0.00000 0.09212
73 3S 0.19184 0.15248 0.00000 0.00000 -1.09190
74 4PX -0.09329 0.07355 0.00000 0.00000 0.25732
75 4PY -0.02147 -0.04246 0.00000 0.00000 -0.08920
76 4PZ 0.00000 0.00000 0.04890 -0.02823 0.00000
77 5PX -0.20683 0.15791 0.00000 0.00000 -0.30787
78 5PY -0.28856 -0.09117 0.00000 0.00000 0.07526
79 5PZ 0.00000 0.00000 0.09655 -0.05575 0.00000
80 6D 0 -0.01565 -0.00302 0.00000 0.00000 0.09490
81 6D+1 0.00000 0.00000 0.01721 -0.04327 0.00000
82 6D-1 0.00000 0.00000 -0.04327 -0.03276 0.00000
83 6D+2 -0.07175 -0.01647 0.00000 0.00000 0.04318
84 6D-2 0.00193 0.02853 0.00000 0.00000 -0.03632
85 7 H 1S 0.30611 -0.49567 0.00000 0.00000 -0.20827
86 2S -0.36724 0.56007 0.00000 0.00000 0.43924
87 3PX -0.07025 0.12257 0.00000 0.00000 0.07074
88 3PY -0.01969 0.07077 0.00000 0.00000 0.00921
89 3PZ 0.00000 0.00000 0.00211 0.00122 0.00000
90 8 H 1S -0.61223 -0.49567 0.00000 0.00000 0.00000
91 2S 0.73448 0.56007 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.05479
93 3PY -0.14136 -0.14153 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.00244 0.00000
95 9 H 1S 0.30611 -0.49567 0.00000 0.00000 0.20827
96 2S -0.36724 0.56007 0.00000 0.00000 -0.43924
97 3PX 0.07025 -0.12257 0.00000 0.00000 0.07074
98 3PY -0.01969 0.07077 0.00000 0.00000 -0.00921
99 3PZ 0.00000 0.00000 -0.00211 0.00122 0.00000
41 42 43 44 45
(E')--V (E')--V (E')--V (A1')--V (A2')--V
Eigenvalues -- 0.75493 0.91532 0.91532 0.91745 0.94643
1 1 C 1S -0.01316 -0.00653 0.00000 -0.05129 0.00000
2 2S -0.54398 -0.88351 0.00000 0.48592 0.00000
3 3S 0.98545 1.69521 0.00000 -0.56231 0.00000
4 4PX 0.00000 0.00000 0.08209 0.00000 0.59689
5 4PY 0.47029 -0.51063 0.00000 -0.38972 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.01631 0.00000 0.17326
8 5PY -1.11624 2.33533 0.00000 0.49229 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.01774 0.04510 0.00000 0.02860 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 0.04833 -0.15771 0.00000 -0.19347 0.00000
14 6D-2 0.00000 0.00000 -0.06090 0.00000 0.09222
15 2 C 1S 0.00658 0.00327 -0.00566 -0.05129 0.00000
16 2S 0.27199 0.44176 -0.76514 0.48592 0.00000
17 3S -0.49272 -0.84760 1.46809 -0.56231 0.00000
18 4PX -0.37357 0.25666 -0.36245 -0.33751 -0.29844
19 4PY -0.17675 -0.06609 0.25666 0.19486 -0.51692
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.81748 -1.00416 1.75557 0.42634 -0.08663
22 5PY 0.29967 0.59606 -1.00416 -0.24615 -0.15005
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00887 -0.02255 0.03906 0.02860 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.18698 -0.08510 0.04192 0.09674 -0.07986
28 6D-2 -0.13586 0.04192 -0.13351 -0.16755 -0.04611
29 3 C 1S 0.00658 0.00327 0.00566 -0.05129 0.00000
30 2S 0.27199 0.44176 0.76514 0.48592 0.00000
31 3S -0.49272 -0.84760 -1.46809 -0.56231 0.00000
32 4PX 0.37357 -0.25666 -0.36245 0.33751 -0.29844
33 4PY -0.17675 -0.06609 -0.25666 0.19486 0.51692
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.81748 1.00416 1.75557 -0.42634 -0.08663
36 5PY 0.29967 0.59606 1.00416 -0.24615 0.15005
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00887 -0.02255 -0.03906 0.02860 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.18698 -0.08510 -0.04192 0.09674 0.07986
42 6D-2 0.13586 -0.04192 -0.13351 0.16755 -0.04611
43 4 N 1S -0.00764 0.00686 0.01187 0.03401 0.00000
44 2S 0.05318 -0.06475 -0.11215 -0.30403 0.00000
45 3S -0.63041 0.13160 0.22795 0.75451 0.00000
46 4PX -0.08920 0.01330 -0.09043 0.30847 0.16588
47 4PY -0.15432 -0.10579 0.01330 0.17810 -0.28732
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.07526 -0.05159 0.02999 -0.21315 0.25646
50 5PY 0.22097 0.08956 -0.05159 -0.12306 -0.44420
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.05479 0.00119 0.00207 -0.11058 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.01354 0.00223 0.01251 -0.00573 0.07726
56 6D-2 0.04318 0.01251 0.01667 -0.00992 -0.04460
57 5 N 1S 0.01528 -0.01371 0.00000 0.03401 0.00000
58 2S -0.10637 0.12950 0.00000 -0.30403 0.00000
59 3S 1.26082 -0.26321 0.00000 0.75451 0.00000
60 4PX 0.00000 0.00000 -0.11347 0.00000 -0.33176
61 4PY -0.30883 -0.08275 0.00000 -0.35620 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.11935 0.00000 -0.51292
64 5PY 0.35132 0.00021 0.00000 0.24612 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.10959 -0.00239 0.00000 -0.11058 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.06125 0.02390 0.00000 0.01145 0.00000
70 6D-2 0.00000 0.00000 -0.00499 0.00000 0.08921
71 6 N 1S -0.00764 0.00686 -0.01187 0.03401 0.00000
72 2S 0.05318 -0.06475 0.11215 -0.30403 0.00000
73 3S -0.63041 0.13160 -0.22795 0.75451 0.00000
74 4PX 0.08920 -0.01330 -0.09043 -0.30847 0.16588
75 4PY -0.15432 -0.10579 -0.01330 0.17810 0.28732
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.07526 0.05159 0.02999 0.21315 0.25646
78 5PY 0.22097 0.08956 0.05159 -0.12306 0.44420
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.05479 0.00119 -0.00207 -0.11058 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 -0.01354 0.00223 -0.01251 -0.00573 -0.07726
84 6D-2 -0.04318 -0.01251 0.01667 0.00992 -0.04460
85 7 H 1S 0.12025 0.17007 0.29457 -0.05609 0.00000
86 2S -0.25359 0.96432 1.67025 -0.14991 0.00000
87 3PX -0.00921 0.08185 0.14322 -0.04842 -0.04026
88 3PY -0.06011 0.04871 0.08185 -0.02796 0.06973
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.24049 -0.34014 0.00000 -0.05609 0.00000
91 2S 0.50719 -1.92864 0.00000 -0.14991 0.00000
92 3PX 0.00000 0.00000 0.00145 0.00000 0.08052
93 3PY -0.07605 0.19048 0.00000 0.05591 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.12025 0.17007 -0.29457 -0.05609 0.00000
96 2S -0.25359 0.96432 -1.67025 -0.14991 0.00000
97 3PX 0.00921 -0.08185 0.14322 0.04842 -0.04026
98 3PY -0.06011 0.04871 -0.08185 -0.02796 -0.06973
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(A1')--V (E')--V (E')--V (A1')--V (E")--V
Eigenvalues -- 0.97023 1.04454 1.04454 1.05833 1.07508
1 1 C 1S -0.00561 0.00000 0.00523 -0.02451 0.00000
2 2S -0.28695 0.00000 -0.74065 -0.71860 0.00000
3 3S 1.74459 0.00000 2.02818 0.91304 0.00000
4 4PX 0.00000 -0.28784 0.00000 0.00000 0.00000
5 4PY -0.37688 0.00000 0.08118 -0.18423 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09140
7 5PX 0.00000 0.01381 0.00000 0.00000 0.00000
8 5PY 0.63537 0.00000 -0.14958 1.09934 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.46359
10 6D 0 -0.12007 0.00000 0.00912 0.13733 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 -0.04956
13 6D+2 -0.12424 0.00000 0.23489 0.08808 0.00000
14 6D-2 0.00000 0.20939 0.00000 0.00000 0.00000
15 2 C 1S -0.00561 0.00453 -0.00262 -0.02451 0.00000
16 2S -0.28695 -0.64142 0.37033 -0.71860 0.00000
17 3S 1.74459 1.75646 -1.01409 0.91304 0.00000
18 4PX -0.32638 -0.01108 -0.15979 -0.15954 0.00000
19 4PY 0.18844 -0.15979 -0.19559 0.09211 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.04570
21 5PX 0.55025 -0.10874 0.07075 0.95206 0.00000
22 5PY -0.31769 0.07075 -0.02704 -0.54967 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23180
24 6D 0 -0.12007 0.00790 -0.00456 0.13733 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.09149
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.10891
27 6D+2 0.06212 -0.01104 0.21576 -0.04404 0.00000
28 6D-2 -0.10759 0.22851 -0.01104 0.07628 0.00000
29 3 C 1S -0.00561 -0.00453 -0.00262 -0.02451 0.00000
30 2S -0.28695 0.64142 0.37033 -0.71860 0.00000
31 3S 1.74459 -1.75646 -1.01409 0.91304 0.00000
32 4PX 0.32638 -0.01108 0.15979 0.15954 0.00000
33 4PY 0.18844 0.15979 -0.19559 0.09211 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.04570
35 5PX -0.55025 -0.10874 -0.07075 -0.95206 0.00000
36 5PY -0.31769 -0.07075 -0.02704 -0.54967 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23180
38 6D 0 -0.12007 -0.00790 -0.00456 0.13733 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.09149
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.10891
41 6D+2 0.06212 0.01104 0.21576 -0.04404 0.00000
42 6D-2 0.10759 0.22851 0.01104 -0.07628 0.00000
43 4 N 1S 0.02518 -0.03059 -0.01766 -0.02361 0.00000
44 2S -0.05607 0.12823 0.07404 0.10747 0.00000
45 3S -0.49574 -0.20428 -0.11794 0.29115 0.00000
46 4PX -0.31847 0.35285 0.02468 0.24302 0.00000
47 4PY -0.18387 0.02468 0.32434 0.14031 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.40350
49 5PX 0.46060 -0.95926 0.07468 -0.72662 0.00000
50 5PY 0.26593 0.07468 -1.04549 -0.41951 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 -0.57703
52 6D 0 -0.00374 0.08629 0.04982 0.05368 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02470
54 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00781
55 6D+2 0.00175 0.01826 -0.05564 0.00186 0.00000
56 6D-2 0.00303 -0.03456 0.01826 0.00323 0.00000
57 5 N 1S 0.02518 0.00000 0.03533 -0.02361 0.00000
58 2S -0.05607 0.00000 -0.14807 0.10747 0.00000
59 3S -0.49574 0.00000 0.23588 0.29115 0.00000
60 4PX 0.00000 0.31009 0.00000 0.00000 0.00000
61 4PY 0.36773 0.00000 0.36710 -0.28061 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.80699
63 5PX 0.00000 -1.08861 0.00000 0.00000 0.00000
64 5PY -0.53186 0.00000 -0.91614 0.83902 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 1.15406
66 6D 0 -0.00374 0.00000 -0.09964 0.05368 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.05060
69 6D+2 -0.00350 0.00000 -0.02401 -0.00372 0.00000
70 6D-2 0.00000 -0.06618 0.00000 0.00000 0.00000
71 6 N 1S 0.02518 0.03059 -0.01766 -0.02361 0.00000
72 2S -0.05607 -0.12823 0.07404 0.10747 0.00000
73 3S -0.49574 0.20428 -0.11794 0.29115 0.00000
74 4PX 0.31847 0.35285 -0.02468 -0.24302 0.00000
75 4PY -0.18387 -0.02468 0.32434 0.14031 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.40350
77 5PX -0.46060 -0.95926 -0.07468 0.72662 0.00000
78 5PY 0.26593 -0.07468 -1.04549 -0.41951 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 -0.57703
80 6D 0 -0.00374 -0.08629 0.04982 0.05368 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.02470
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00781
83 6D+2 0.00175 -0.01826 -0.05564 0.00186 0.00000
84 6D-2 -0.00303 -0.03456 -0.01826 -0.00323 0.00000
85 7 H 1S -0.18423 -0.10304 -0.05949 -0.11010 0.00000
86 2S -0.92808 0.23187 0.13387 -0.78200 0.00000
87 3PX -0.12517 0.04612 0.01513 -0.06411 0.00000
88 3PY -0.07227 0.01513 0.02865 -0.03701 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02346
90 8 H 1S -0.18423 0.00000 0.11898 -0.11010 0.00000
91 2S -0.92808 0.00000 -0.26775 -0.78200 0.00000
92 3PX 0.00000 0.01991 0.00000 0.00000 0.00000
93 3PY 0.14454 0.00000 0.05485 0.07403 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.04693
95 9 H 1S -0.18423 0.10304 -0.05949 -0.11010 0.00000
96 2S -0.92808 -0.23187 0.13387 -0.78200 0.00000
97 3PX 0.12517 0.04612 -0.01513 0.06411 0.00000
98 3PY -0.07227 -0.01513 0.02865 -0.03701 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02346
51 52 53 54 55
(E")--V (A2")--V (E')--V (E')--V (A2")--V
Eigenvalues -- 1.07508 1.10349 1.16657 1.16657 1.20731
1 1 C 1S 0.00000 0.00000 -0.01133 0.00000 0.00000
2 2S 0.00000 0.00000 -0.58897 0.00000 0.00000
3 3S 0.00000 0.00000 4.63969 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.44537 0.00000
5 4PY 0.00000 0.00000 0.12219 0.00000 0.00000
6 4PZ 0.00000 -0.03950 0.00000 0.00000 0.04686
7 5PX 0.00000 0.00000 0.00000 -1.62022 0.00000
8 5PY 0.00000 0.00000 -2.99560 0.00000 0.00000
9 5PZ 0.00000 -0.10559 0.00000 0.00000 -0.64334
10 6D 0 0.00000 0.00000 -0.23843 0.00000 0.00000
11 6D+1 -0.16173 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.44519 0.00000 0.00000 0.10696
13 6D+2 0.00000 0.00000 0.12583 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 -0.05725 0.00000
15 2 C 1S 0.00000 0.00000 0.00567 -0.00982 0.00000
16 2S 0.00000 0.00000 0.29448 -0.51006 0.00000
17 3S 0.00000 0.00000 -2.31985 4.01809 0.00000
18 4PX 0.00000 0.00000 0.13994 0.20299 0.00000
19 4PY 0.00000 0.00000 0.36457 0.13994 0.00000
20 4PZ 0.07915 -0.03950 0.00000 0.00000 0.04686
21 5PX 0.00000 0.00000 0.59556 -2.65175 0.00000
22 5PY 0.00000 0.00000 -1.96406 0.59556 0.00000
23 5PZ -0.40148 -0.10559 0.00000 0.00000 -0.64334
24 6D 0 0.00000 0.00000 0.11921 -0.20649 0.00000
25 6D+1 -0.00326 0.38555 0.00000 0.00000 0.09263
26 6D-1 -0.09149 -0.22260 0.00000 0.00000 -0.05348
27 6D+2 0.00000 0.00000 -0.01148 -0.07927 0.00000
28 6D-2 0.00000 0.00000 -0.07927 0.08006 0.00000
29 3 C 1S 0.00000 0.00000 0.00567 0.00982 0.00000
30 2S 0.00000 0.00000 0.29448 0.51006 0.00000
31 3S 0.00000 0.00000 -2.31985 -4.01809 0.00000
32 4PX 0.00000 0.00000 -0.13994 0.20299 0.00000
33 4PY 0.00000 0.00000 0.36457 -0.13994 0.00000
34 4PZ -0.07915 -0.03950 0.00000 0.00000 0.04686
35 5PX 0.00000 0.00000 -0.59556 -2.65175 0.00000
36 5PY 0.00000 0.00000 -1.96406 -0.59556 0.00000
37 5PZ 0.40148 -0.10559 0.00000 0.00000 -0.64334
38 6D 0 0.00000 0.00000 0.11921 0.20649 0.00000
39 6D+1 -0.00326 -0.38555 0.00000 0.00000 -0.09263
40 6D-1 0.09149 -0.22260 0.00000 0.00000 -0.05348
41 6D+2 0.00000 0.00000 -0.01148 0.07927 0.00000
42 6D-2 0.00000 0.00000 0.07927 0.08006 0.00000
43 4 N 1S 0.00000 0.00000 0.02106 0.03648 0.00000
44 2S 0.00000 0.00000 -0.02507 -0.04342 0.00000
45 3S 0.00000 0.00000 -0.42547 -0.73694 0.00000
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47 4PY 0.00000 0.00000 0.26300 -0.32893 0.00000
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50 5PY 0.00000 0.00000 -1.14299 1.58059 0.00000
51 5PZ 0.99944 0.17290 0.00000 0.00000 1.08980
52 6D 0 0.00000 0.00000 -0.00026 -0.00045 0.00000
53 6D+1 0.03633 0.09623 0.00000 0.00000 0.04403
54 6D-1 0.02470 0.05556 0.00000 0.00000 0.02542
55 6D+2 0.00000 0.00000 -0.08501 0.06305 0.00000
56 6D-2 0.00000 0.00000 0.06305 -0.01220 0.00000
57 5 N 1S 0.00000 0.00000 -0.04212 0.00000 0.00000
58 2S 0.00000 0.00000 0.05014 0.00000 0.00000
59 3S 0.00000 0.00000 0.85095 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 0.45291 0.00000
61 4PY 0.00000 0.00000 -0.30672 0.00000 0.00000
62 4PZ 0.00000 0.11099 0.00000 0.00000 -0.57873
63 5PX 0.00000 0.00000 0.00000 -2.05554 0.00000
64 5PY 0.00000 0.00000 1.59467 0.00000 0.00000
65 5PZ 0.00000 0.17290 0.00000 0.00000 1.08980
66 6D 0 0.00000 0.00000 0.00052 0.00000 0.00000
67 6D+1 -0.00645 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.11112 0.00000 0.00000 -0.05084
69 6D+2 0.00000 0.00000 0.02421 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.12141 0.00000
71 6 N 1S 0.00000 0.00000 0.02106 -0.03648 0.00000
72 2S 0.00000 0.00000 -0.02507 0.04342 0.00000
73 3S 0.00000 0.00000 -0.42547 0.73694 0.00000
74 4PX 0.00000 0.00000 0.32893 -0.11681 0.00000
75 4PY 0.00000 0.00000 0.26300 0.32893 0.00000
76 4PZ 0.69888 0.11099 0.00000 0.00000 -0.57873
77 5PX 0.00000 0.00000 -1.58059 0.68212 0.00000
78 5PY 0.00000 0.00000 -1.14299 -1.58059 0.00000
79 5PZ -0.99944 0.17290 0.00000 0.00000 1.08980
80 6D 0 0.00000 0.00000 -0.00026 0.00045 0.00000
81 6D+1 0.03633 -0.09623 0.00000 0.00000 -0.04403
82 6D-1 -0.02470 0.05556 0.00000 0.00000 0.02542
83 6D+2 0.00000 0.00000 -0.08501 -0.06305 0.00000
84 6D-2 0.00000 0.00000 -0.06305 -0.01220 0.00000
85 7 H 1S 0.00000 0.00000 -0.20506 -0.35517 0.00000
86 2S 0.00000 0.00000 -0.29933 -0.51846 0.00000
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89 3PZ 0.04064 0.15508 0.00000 0.00000 -0.07730
90 8 H 1S 0.00000 0.00000 0.41011 0.00000 0.00000
91 2S 0.00000 0.00000 0.59866 0.00000 0.00000
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96 2S 0.00000 0.00000 -0.29933 0.51846 0.00000
97 3PX 0.00000 0.00000 -0.04617 0.09544 0.00000
98 3PY 0.00000 0.00000 0.04213 -0.04617 0.00000
99 3PZ -0.04064 0.15508 0.00000 0.00000 -0.07730
56 57 58 59 60
(A1")--V (E")--V (E")--V (A2')--V (E')--V
Eigenvalues -- 1.23670 1.31016 1.31016 1.32114 1.37102
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.22281 0.29263
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.14319 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 2.66693 0.64691
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.43786 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.47898 0.12553 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.55614 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 -0.37314 0.03579
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01434
16 2S 0.00000 0.00000 0.00000 0.00000 -0.33722
17 3S 0.00000 0.00000 0.00000 0.00000 -2.11829
18 4PX 0.00000 0.00000 0.00000 -0.11140 0.26278
19 4PY 0.00000 0.00000 0.00000 -0.19296 0.01723
20 4PZ 0.00000 0.12401 -0.07160 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -1.33346 -1.19272
22 5PY 0.00000 0.00000 0.00000 -2.30963 1.06211
23 5PZ 0.00000 -0.37919 0.21893 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.15869
25 6D+1 -0.23949 0.44849 -0.18646 0.00000 0.00000
26 6D-1 -0.41481 -0.18646 0.23318 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.32315 0.14239
28 6D-2 0.00000 0.00000 0.00000 0.18657 -0.21083
29 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.01434
30 2S 0.00000 0.00000 0.00000 0.00000 0.33722
31 3S 0.00000 0.00000 0.00000 0.00000 2.11829
32 4PX 0.00000 0.00000 0.00000 -0.11140 0.26278
33 4PY 0.00000 0.00000 0.00000 0.19296 -0.01723
34 4PZ 0.00000 -0.12401 -0.07160 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 -1.33346 -1.19272
36 5PY 0.00000 0.00000 0.00000 2.30963 -1.06211
37 5PZ 0.00000 0.37919 0.21893 0.00000 0.00000
38 6D 0 0.00000 0.00000 0.00000 0.00000 -0.15869
39 6D+1 -0.23949 0.44849 0.18646 0.00000 0.00000
40 6D-1 0.41481 0.18646 0.23318 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00000 -0.32315 -0.14239
42 6D-2 0.00000 0.00000 0.00000 0.18657 -0.21083
43 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.01131
44 2S 0.00000 0.00000 0.00000 0.00000 -0.41934
45 3S 0.00000 0.00000 0.00000 0.00000 0.18647
46 4PX 0.00000 0.00000 0.00000 -0.16808 0.15080
47 4PY 0.00000 0.00000 0.00000 0.29113 0.21876
48 4PZ 0.00000 0.00578 0.00333 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00000 1.24305 0.32629
50 5PY 0.00000 0.00000 0.00000 -2.15302 -1.06347
51 5PZ 0.00000 0.13020 0.07517 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.00000 0.00000 0.05469
53 6D+1 -0.07738 0.05615 0.06958 0.00000 0.00000
54 6D-1 0.13403 0.06958 -0.02419 0.00000 0.00000
55 6D+2 0.00000 0.00000 0.00000 0.03326 0.01352
56 6D-2 0.00000 0.00000 0.00000 -0.01920 -0.02240
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.33616 -0.22809
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 -0.00667 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 -2.48609 2.16827
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 -0.15034 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.15477 -0.06436 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.09632 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 0.03841 -0.04583
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01131
72 2S 0.00000 0.00000 0.00000 0.00000 0.41934
73 3S 0.00000 0.00000 0.00000 0.00000 -0.18647
74 4PX 0.00000 0.00000 0.00000 -0.16808 0.15080
75 4PY 0.00000 0.00000 0.00000 -0.29113 -0.21876
76 4PZ 0.00000 -0.00578 0.00333 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 1.24305 0.32629
78 5PY 0.00000 0.00000 0.00000 2.15302 1.06347
79 5PZ 0.00000 -0.13020 0.07517 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 -0.05469
81 6D+1 -0.07738 0.05615 -0.06958 0.00000 0.00000
82 6D-1 -0.13403 -0.06958 -0.02419 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 -0.03326 -0.01352
84 6D-2 0.00000 0.00000 0.00000 -0.01920 -0.02240
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.68859
86 2S 0.00000 0.00000 0.00000 0.00000 -0.76072
87 3PX 0.00000 0.00000 0.00000 0.04456 0.02309
88 3PY 0.00000 0.00000 0.00000 -0.07718 0.04407
89 3PZ 0.00000 -0.34078 -0.19675 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00000 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 -0.08912 -0.05324
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.39350 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.68859
96 2S 0.00000 0.00000 0.00000 0.00000 0.76072
97 3PX 0.00000 0.00000 0.00000 0.04456 0.02309
98 3PY 0.00000 0.00000 0.00000 0.07718 -0.04407
99 3PZ 0.00000 0.34078 -0.19675 0.00000 0.00000
61 62 63 64 65
(E')--V (A1')--V (E")--V (E")--V (A1')--V
Eigenvalues -- 1.37102 1.53105 1.53565 1.53565 1.63804
1 1 C 1S 0.01656 -0.02245 0.00000 0.00000 0.02490
2 2S 0.38939 -0.44462 0.00000 0.00000 0.12866
3 3S 2.44599 -0.47276 0.00000 0.00000 -2.22855
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.25283 0.24916 0.00000 0.00000 0.12506
6 4PZ 0.00000 0.00000 0.00000 0.03139 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 1.80594 1.24461 0.00000 0.00000 0.59330
9 5PZ 0.00000 0.00000 0.00000 0.21363 0.00000
10 6D 0 -0.18323 -0.13575 0.00000 0.00000 0.52787
11 6D+1 0.00000 0.00000 0.72564 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.17010 0.00000
13 6D+2 0.29303 -0.45386 0.00000 0.00000 -0.19377
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00828 -0.02245 0.00000 0.00000 0.02490
16 2S -0.19469 -0.44462 0.00000 0.00000 0.12866
17 3S -1.22299 -0.47276 0.00000 0.00000 -2.22855
18 4PX -0.01723 0.21578 0.00000 0.00000 0.10830
19 4PY -0.28268 -0.12458 0.00000 0.00000 -0.06253
20 4PZ 0.00000 0.00000 0.02719 -0.01570 0.00000
21 5PX -1.06211 1.07786 0.00000 0.00000 0.51381
22 5PY -0.03370 -0.62230 0.00000 0.00000 -0.29665
23 5PZ 0.00000 0.00000 0.18501 -0.10682 0.00000
24 6D 0 0.09162 -0.13575 0.00000 0.00000 0.52787
25 6D+1 0.00000 0.00000 0.05384 0.38787 0.00000
26 6D-1 0.00000 0.00000 0.38787 0.50171 0.00000
27 6D+2 0.04641 0.22693 0.00000 0.00000 0.09689
28 6D-2 -0.14239 -0.39306 0.00000 0.00000 -0.16781
29 3 C 1S -0.00828 -0.02245 0.00000 0.00000 0.02490
30 2S -0.19469 -0.44462 0.00000 0.00000 0.12866
31 3S -1.22299 -0.47276 0.00000 0.00000 -2.22855
32 4PX 0.01723 -0.21578 0.00000 0.00000 -0.10830
33 4PY -0.28268 -0.12458 0.00000 0.00000 -0.06253
34 4PZ 0.00000 0.00000 -0.02719 -0.01570 0.00000
35 5PX 1.06211 -1.07786 0.00000 0.00000 -0.51381
36 5PY -0.03370 -0.62230 0.00000 0.00000 -0.29665
37 5PZ 0.00000 0.00000 -0.18501 -0.10682 0.00000
38 6D 0 0.09162 -0.13575 0.00000 0.00000 0.52787
39 6D+1 0.00000 0.00000 0.05384 -0.38787 0.00000
40 6D-1 0.00000 0.00000 -0.38787 0.50171 0.00000
41 6D+2 0.04641 0.22693 0.00000 0.00000 0.09689
42 6D-2 0.14239 0.39306 0.00000 0.00000 0.16781
43 4 N 1S -0.00653 -0.03966 0.00000 0.00000 -0.04246
44 2S 0.24211 -0.36948 0.00000 0.00000 -0.56765
45 3S -0.10766 1.88150 0.00000 0.00000 2.80425
46 4PX -0.21876 0.06273 0.00000 0.00000 -0.16186
47 4PY 0.10180 0.03622 0.00000 0.00000 -0.09345
48 4PZ 0.00000 0.00000 -0.23454 -0.13541 0.00000
49 5PX 1.06347 -0.81420 0.00000 0.00000 -0.62758
50 5PY -1.55427 -0.47008 0.00000 0.00000 -0.36234
51 5PZ 0.00000 0.00000 -0.28281 -0.16328 0.00000
52 6D 0 -0.03157 -0.06569 0.00000 0.00000 0.13618
53 6D+1 0.00000 0.00000 -0.21020 -0.00865 0.00000
54 6D-1 0.00000 0.00000 -0.00865 -0.20022 0.00000
55 6D+2 0.03802 0.03623 0.00000 0.00000 0.00809
56 6D-2 -0.01352 0.06276 0.00000 0.00000 0.01402
57 5 N 1S 0.01306 -0.03966 0.00000 0.00000 -0.04246
58 2S -0.48422 -0.36948 0.00000 0.00000 -0.56765
59 3S 0.21532 1.88150 0.00000 0.00000 2.80425
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.27710 -0.07244 0.00000 0.00000 0.18691
62 4PZ 0.00000 0.00000 0.00000 0.27082 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.28770 0.94015 0.00000 0.00000 0.72467
65 5PZ 0.00000 0.00000 0.00000 0.32656 0.00000
66 6D 0 0.06315 -0.06569 0.00000 0.00000 0.13618
67 6D+1 0.00000 0.00000 -0.19522 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.21520 0.00000
69 6D+2 0.01460 -0.07247 0.00000 0.00000 -0.01619
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00653 -0.03966 0.00000 0.00000 -0.04246
72 2S 0.24211 -0.36948 0.00000 0.00000 -0.56765
73 3S -0.10766 1.88150 0.00000 0.00000 2.80425
74 4PX 0.21876 -0.06273 0.00000 0.00000 0.16186
75 4PY 0.10180 0.03622 0.00000 0.00000 -0.09345
76 4PZ 0.00000 0.00000 0.23454 -0.13541 0.00000
77 5PX -1.06347 0.81420 0.00000 0.00000 0.62758
78 5PY -1.55427 -0.47008 0.00000 0.00000 -0.36234
79 5PZ 0.00000 0.00000 0.28281 -0.16328 0.00000
80 6D 0 -0.03157 -0.06569 0.00000 0.00000 0.13618
81 6D+1 0.00000 0.00000 -0.21020 0.00865 0.00000
82 6D-1 0.00000 0.00000 0.00865 -0.20022 0.00000
83 6D+2 0.03802 0.03623 0.00000 0.00000 0.00809
84 6D-2 0.01352 -0.06276 0.00000 0.00000 -0.01402
85 7 H 1S 0.39756 -0.76393 0.00000 0.00000 0.22036
86 2S 0.43920 -0.28356 0.00000 0.00000 0.04738
87 3PX -0.04407 0.07706 0.00000 0.00000 0.00167
88 3PY 0.02779 0.04449 0.00000 0.00000 0.00096
89 3PZ 0.00000 0.00000 -0.02643 -0.01526 0.00000
90 8 H 1S -0.79512 -0.76393 0.00000 0.00000 0.22036
91 2S -0.87841 -0.28356 0.00000 0.00000 0.04738
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.04854 -0.08898 0.00000 0.00000 -0.00192
94 3PZ 0.00000 0.00000 0.00000 0.03052 0.00000
95 9 H 1S 0.39756 -0.76393 0.00000 0.00000 0.22036
96 2S 0.43920 -0.28356 0.00000 0.00000 0.04738
97 3PX 0.04407 -0.07706 0.00000 0.00000 -0.00167
98 3PY 0.02779 0.04449 0.00000 0.00000 0.00096
99 3PZ 0.00000 0.00000 0.02643 -0.01526 0.00000
66 67 68 69 70
(E')--V (E')--V (A2')--V (E')--V (E')--V
Eigenvalues -- 1.72438 1.72438 1.77403 1.79367 1.79367
1 1 C 1S 0.00000 -0.02729 0.00000 0.00000 -0.01924
2 2S 0.00000 -0.30492 0.00000 0.00000 0.05449
3 3S 0.00000 1.42223 0.00000 0.00000 0.62181
4 4PX -0.17690 0.00000 -0.11136 -0.36368 0.00000
5 4PY 0.00000 0.08194 0.00000 0.00000 -0.10619
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.57641 0.00000 -0.26778 -1.99194 0.00000
8 5PY 0.00000 -1.73159 0.00000 0.00000 -0.59347
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.04041 0.00000 0.00000 -0.06997
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 -0.10194 0.00000 0.00000 0.16794
14 6D-2 0.24007 0.00000 0.21256 0.54775 0.00000
15 2 C 1S 0.02363 0.01364 0.00000 0.01667 0.00962
16 2S 0.26407 0.15246 0.00000 -0.04719 -0.02724
17 3S -1.23168 -0.71111 0.00000 -0.53851 -0.31091
18 4PX -0.10568 0.04112 0.05568 -0.01128 0.20346
19 4PY -0.04112 0.15316 0.09644 -0.20346 0.24621
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 1.15459 0.99939 0.13389 -0.05289 1.11952
22 5PY -0.99939 -0.00059 0.23190 -1.11952 1.34559
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.03499 0.02020 0.00000 0.06059 0.03498
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 0.05981 -0.20554 -0.18409 0.30990 -0.36883
28 6D-2 0.13648 -0.05981 -0.10628 0.01099 -0.30990
29 3 C 1S -0.02363 0.01364 0.00000 -0.01667 0.00962
30 2S -0.26407 0.15246 0.00000 0.04719 -0.02724
31 3S 1.23168 -0.71111 0.00000 0.53851 -0.31091
32 4PX -0.10568 -0.04112 0.05568 -0.01128 -0.20346
33 4PY 0.04112 0.15316 -0.09644 0.20346 0.24621
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 1.15459 -0.99939 0.13389 -0.05289 -1.11952
36 5PY 0.99939 -0.00059 -0.23190 1.11952 1.34559
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.03499 0.02020 0.00000 -0.06059 0.03498
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.05981 -0.20554 0.18409 -0.30990 -0.36883
42 6D-2 0.13648 0.05981 -0.10628 0.01099 0.30990
43 4 N 1S -0.02082 0.01202 0.00000 -0.05531 0.03193
44 2S -1.02590 0.59230 0.00000 -0.58467 0.33756
45 3S 2.66908 -1.54100 0.00000 3.28907 -1.89895
46 4PX -0.04120 0.09687 -0.21580 -0.30286 0.18647
47 4PY -0.09687 -0.07066 0.37378 -0.18647 0.08754
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.66706 0.19816 0.18352 -0.38867 -0.03874
50 5PY -0.19816 0.43824 -0.31787 0.03874 0.43340
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.16957 -0.09790 0.00000 0.05948 -0.03434
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.08058 -0.01348 -0.00357 0.01651 -0.05011
56 6D-2 -0.07956 0.08058 0.00206 0.06918 -0.01651
57 5 N 1S 0.00000 -0.02404 0.00000 0.00000 -0.06387
58 2S 0.00000 -1.18460 0.00000 0.00000 -0.67512
59 3S 0.00000 3.08199 0.00000 0.00000 3.79790
60 4PX 0.12659 0.00000 0.43160 0.02012 0.00000
61 4PY 0.00000 0.09713 0.00000 0.00000 0.41052
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -0.32383 0.00000 -0.36704 -0.45576 0.00000
64 5PY 0.00000 0.78146 0.00000 0.00000 0.36630
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.19581 0.00000 0.00000 0.06868
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.12608 0.00000 0.00000 -0.07871
70 6D-2 0.06001 0.00000 -0.00412 0.04058 0.00000
71 6 N 1S 0.02082 0.01202 0.00000 0.05531 0.03193
72 2S 1.02590 0.59230 0.00000 0.58467 0.33756
73 3S -2.66908 -1.54100 0.00000 -3.28907 -1.89895
74 4PX -0.04120 -0.09687 -0.21580 -0.30286 -0.18647
75 4PY 0.09687 -0.07066 -0.37378 0.18647 0.08754
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.66706 -0.19816 0.18352 -0.38867 0.03874
78 5PY 0.19816 0.43824 0.31787 -0.03874 0.43340
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 -0.16957 -0.09790 0.00000 -0.05948 -0.03434
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 0.08058 -0.01348 0.00357 -0.01651 -0.05011
84 6D-2 -0.07956 -0.08058 0.00206 0.06918 0.01651
85 7 H 1S 0.13660 -0.07887 0.00000 0.12608 -0.07279
86 2S 0.48227 -0.27844 0.00000 0.08579 -0.04953
87 3PX -0.16591 -0.21116 -0.24612 0.06525 0.28452
88 3PY 0.21116 0.40973 0.42630 -0.28452 -0.39379
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.15774 0.00000 0.00000 0.14559
91 2S 0.00000 0.55688 0.00000 0.00000 0.09906
92 3PX -0.53165 0.00000 0.49224 0.55806 0.00000
93 3PY 0.00000 0.04399 0.00000 0.00000 0.09902
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.13660 -0.07887 0.00000 -0.12608 -0.07279
96 2S -0.48227 -0.27844 0.00000 -0.08579 -0.04953
97 3PX -0.16591 0.21116 -0.24612 0.06525 -0.28452
98 3PY -0.21116 0.40973 -0.42630 0.28452 -0.39379
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
(A2")--V (E')--V (E')--V (E")--V (E")--V
Eigenvalues -- 1.90141 1.92982 1.92982 1.99833 1.99833
1 1 C 1S 0.00000 0.00000 -0.03660 0.00000 0.00000
2 2S 0.00000 0.00000 -0.43097 0.00000 0.00000
3 3S 0.00000 0.00000 1.50898 0.00000 0.00000
4 4PX 0.00000 0.11785 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.08352 0.00000 0.00000
6 4PZ -0.13963 0.00000 0.00000 0.00000 -0.18435
7 5PX 0.00000 -0.04187 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.13325 0.00000 0.00000
9 5PZ -0.38604 0.00000 0.00000 0.00000 -0.30568
10 6D 0 0.00000 0.00000 -0.52476 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.26866 0.00000
12 6D-1 -0.28919 0.00000 0.00000 0.00000 -0.56219
13 6D+2 0.00000 0.00000 -0.35051 0.00000 0.00000
14 6D-2 0.00000 -0.12284 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.03169 0.01830 0.00000 0.00000
16 2S 0.00000 -0.37323 0.21548 0.00000 0.00000
17 3S 0.00000 1.30681 -0.75449 0.00000 0.00000
18 4PX 0.00000 -0.03317 0.08719 0.00000 0.00000
19 4PY 0.00000 0.08719 0.06751 0.00000 0.00000
20 4PZ -0.13963 0.00000 0.00000 0.15965 0.09218
21 5PX 0.00000 0.08947 -0.07583 0.00000 0.00000
22 5PY 0.00000 -0.07583 0.00191 0.00000 0.00000
23 5PZ -0.38604 0.00000 0.00000 0.26473 0.15284
24 6D 0 0.00000 -0.45445 0.26238 0.00000 0.00000
25 6D+1 -0.25045 0.00000 0.00000 0.48881 0.12710
26 6D-1 0.14459 0.00000 0.00000 -0.12710 -0.34204
27 6D+2 0.00000 0.09858 -0.17976 0.00000 0.00000
28 6D-2 0.00000 -0.29359 0.09858 0.00000 0.00000
29 3 C 1S 0.00000 0.03169 0.01830 0.00000 0.00000
30 2S 0.00000 0.37323 0.21548 0.00000 0.00000
31 3S 0.00000 -1.30681 -0.75449 0.00000 0.00000
32 4PX 0.00000 -0.03317 -0.08719 0.00000 0.00000
33 4PY 0.00000 -0.08719 0.06751 0.00000 0.00000
34 4PZ -0.13963 0.00000 0.00000 -0.15965 0.09218
35 5PX 0.00000 0.08947 0.07583 0.00000 0.00000
36 5PY 0.00000 0.07583 0.00191 0.00000 0.00000
37 5PZ -0.38604 0.00000 0.00000 -0.26473 0.15284
38 6D 0 0.00000 0.45445 0.26238 0.00000 0.00000
39 6D+1 0.25045 0.00000 0.00000 0.48881 -0.12710
40 6D-1 0.14459 0.00000 0.00000 0.12710 -0.34204
41 6D+2 0.00000 -0.09858 -0.17976 0.00000 0.00000
42 6D-2 0.00000 -0.29359 -0.09858 0.00000 0.00000
43 4 N 1S 0.00000 0.00942 0.00544 0.00000 0.00000
44 2S 0.00000 -0.24382 -0.14077 0.00000 0.00000
45 3S 0.00000 -0.12844 -0.07415 0.00000 0.00000
46 4PX 0.00000 0.34337 0.05123 0.00000 0.00000
47 4PY 0.00000 0.05123 0.28422 0.00000 0.00000
48 4PZ -0.16638 0.00000 0.00000 0.06042 -0.03489
49 5PX 0.00000 -0.39261 0.19119 0.00000 0.00000
50 5PY 0.00000 0.19119 -0.61339 0.00000 0.00000
51 5PZ 0.40408 0.00000 0.00000 -0.25406 0.14668
52 6D 0 0.00000 -0.06338 -0.03660 0.00000 0.00000
53 6D+1 -0.13029 0.00000 0.00000 0.18879 -0.13922
54 6D-1 -0.07523 0.00000 0.00000 0.13922 -0.02804
55 6D+2 0.00000 0.14144 0.01522 0.00000 0.00000
56 6D-2 0.00000 0.17854 0.14144 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 -0.01088 0.00000 0.00000
58 2S 0.00000 0.00000 0.28154 0.00000 0.00000
59 3S 0.00000 0.00000 0.14831 0.00000 0.00000
60 4PX 0.00000 0.25464 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.37295 0.00000 0.00000
62 4PZ -0.16638 0.00000 0.00000 0.00000 0.06977
63 5PX 0.00000 -0.72377 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.28223 0.00000 0.00000
65 5PZ 0.40408 0.00000 0.00000 0.00000 -0.29337
66 6D 0 0.00000 0.00000 0.07319 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 -0.05234 0.00000
68 6D-1 0.15045 0.00000 0.00000 0.00000 -0.26917
69 6D+2 0.00000 0.00000 0.26020 0.00000 0.00000
70 6D-2 0.00000 -0.06644 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.00942 0.00544 0.00000 0.00000
72 2S 0.00000 0.24382 -0.14077 0.00000 0.00000
73 3S 0.00000 0.12844 -0.07415 0.00000 0.00000
74 4PX 0.00000 0.34337 -0.05123 0.00000 0.00000
75 4PY 0.00000 -0.05123 0.28422 0.00000 0.00000
76 4PZ -0.16638 0.00000 0.00000 -0.06042 -0.03489
77 5PX 0.00000 -0.39261 -0.19119 0.00000 0.00000
78 5PY 0.00000 -0.19119 -0.61339 0.00000 0.00000
79 5PZ 0.40408 0.00000 0.00000 0.25406 0.14668
80 6D 0 0.00000 0.06338 -0.03660 0.00000 0.00000
81 6D+1 0.13029 0.00000 0.00000 0.18879 0.13922
82 6D-1 -0.07523 0.00000 0.00000 -0.13922 -0.02804
83 6D+2 0.00000 -0.14144 0.01522 0.00000 0.00000
84 6D-2 0.00000 0.17854 -0.14144 0.00000 0.00000
85 7 H 1S 0.00000 0.51005 0.29448 0.00000 0.00000
86 2S 0.00000 -0.01846 -0.01066 0.00000 0.00000
87 3PX 0.00000 -0.27420 -0.12340 0.00000 0.00000
88 3PY 0.00000 -0.12340 -0.13171 0.00000 0.00000
89 3PZ 0.64231 0.00000 0.00000 0.73711 -0.42557
90 8 H 1S 0.00000 0.00000 -0.58896 0.00000 0.00000
91 2S 0.00000 0.00000 0.02131 0.00000 0.00000
92 3PX 0.00000 -0.06046 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.34544 0.00000 0.00000
94 3PZ 0.64231 0.00000 0.00000 0.00000 0.85114
95 9 H 1S 0.00000 -0.51005 0.29448 0.00000 0.00000
96 2S 0.00000 0.01846 -0.01066 0.00000 0.00000
97 3PX 0.00000 -0.27420 0.12340 0.00000 0.00000
98 3PY 0.00000 0.12340 -0.13171 0.00000 0.00000
99 3PZ 0.64231 0.00000 0.00000 -0.73711 -0.42557
76 77 78 79 80
(A1')--V (E')--V (E')--V (E')--V (E')--V
Eigenvalues -- 2.04583 2.16873 2.16873 2.39645 2.39645
1 1 C 1S -0.02534 0.00000 -0.09824 0.00000 -0.04423
2 2S -0.18926 0.00000 -0.79049 0.00000 0.51075
3 3S -1.03086 0.00000 2.91919 0.00000 1.71641
4 4PX 0.00000 -0.19560 0.00000 -0.04853 0.00000
5 4PY 0.11870 0.00000 -0.04399 0.00000 0.17408
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -0.34141 0.00000 -0.85231 0.00000
8 5PY 0.47545 0.00000 -2.39793 0.00000 0.18875
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.28491 0.00000 -0.85216 0.00000 -0.50421
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 0.17825 0.00000 0.30943 0.00000 0.49660
14 6D-2 0.00000 0.34197 0.00000 -0.42907 0.00000
15 2 C 1S -0.02534 -0.08508 0.04912 -0.03831 0.02212
16 2S -0.18926 -0.68458 0.39525 0.44232 -0.25537
17 3S -1.03086 2.52809 -1.45959 1.48646 -0.85821
18 4PX 0.10279 -0.08189 -0.06565 0.11843 -0.09639
19 4PY -0.05935 -0.06565 -0.15770 -0.09639 0.00712
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.41175 -1.88380 0.89050 -0.07151 -0.45079
22 5PY -0.23773 0.89050 -0.85554 -0.45079 -0.59204
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.28491 -0.73799 0.42608 -0.43666 0.25210
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 -0.08912 0.01409 0.33384 -0.40083 -0.19765
28 6D-2 0.15437 0.31757 0.01409 0.26519 -0.40083
29 3 C 1S -0.02534 0.08508 0.04912 0.03831 0.02212
30 2S -0.18926 0.68458 0.39525 -0.44232 -0.25537
31 3S -1.03086 -2.52809 -1.45959 -1.48646 -0.85821
32 4PX -0.10279 -0.08189 0.06565 0.11843 0.09639
33 4PY -0.05935 0.06565 -0.15770 0.09639 0.00712
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.41175 -1.88380 -0.89050 -0.07151 0.45079
36 5PY -0.23773 -0.89050 -0.85554 0.45079 -0.59204
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.28491 0.73799 0.42608 0.43666 0.25210
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.08912 -0.01409 0.33384 0.40083 -0.19765
42 6D-2 -0.15437 0.31757 -0.01409 0.26519 0.40083
43 4 N 1S -0.02291 0.00762 0.00440 -0.00178 -0.00103
44 2S -1.05509 0.14301 0.08257 -0.79627 -0.45972
45 3S 2.01415 -1.09106 -0.62992 0.88433 0.51057
46 4PX 0.12663 -0.23781 0.25136 0.19757 0.24732
47 4PY 0.07311 0.25136 -0.52806 0.24732 -0.08802
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.64002 0.29804 0.42615 -0.42805 0.47245
50 5PY -0.36952 0.42615 -0.19403 0.47245 -0.97359
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.13445 -0.03813 -0.02202 0.03366 0.01943
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.10176 -0.08919 -0.14544 0.21932 -0.10638
56 6D-2 -0.17625 -0.24844 -0.08919 0.14687 0.21932
57 5 N 1S -0.02291 0.00000 -0.00880 0.00000 0.00206
58 2S -1.05509 0.00000 -0.16514 0.00000 0.91945
59 3S 2.01415 0.00000 1.25985 0.00000 -1.02113
60 4PX 0.00000 -0.67318 0.00000 -0.23081 0.00000
61 4PY -0.14622 0.00000 -0.09269 0.00000 0.34036
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 -0.44006 0.00000 -1.24636 0.00000
64 5PY 0.73904 0.00000 0.54408 0.00000 -0.15528
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.13445 0.00000 0.04403 0.00000 -0.03886
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.20351 0.00000 -0.29993 0.00000 0.27350
70 6D-2 0.00000 -0.09395 0.00000 -0.23301 0.00000
71 6 N 1S -0.02291 -0.00762 0.00440 0.00178 -0.00103
72 2S -1.05509 -0.14301 0.08257 0.79627 -0.45972
73 3S 2.01415 1.09106 -0.62992 -0.88433 0.51057
74 4PX -0.12663 -0.23781 -0.25136 0.19757 -0.24732
75 4PY 0.07311 -0.25136 -0.52806 -0.24732 -0.08802
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.64002 0.29804 -0.42615 -0.42805 -0.47245
78 5PY -0.36952 -0.42615 -0.19403 -0.47245 -0.97359
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.13445 0.03813 -0.02202 -0.03366 0.01943
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 -0.10176 0.08919 -0.14544 -0.21932 -0.10638
84 6D-2 0.17625 -0.24844 0.08919 0.14687 -0.21932
85 7 H 1S 0.01337 -0.15880 -0.09168 0.30558 0.17643
86 2S -0.10998 -0.58971 -0.34047 0.36370 0.20998
87 3PX -0.08970 -0.06522 -0.00597 0.52298 0.06986
88 3PY -0.05179 -0.00597 -0.05833 0.06986 0.44232
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.01337 0.00000 0.18336 0.00000 -0.35286
91 2S -0.10998 0.00000 0.68093 0.00000 -0.41997
92 3PX 0.00000 -0.05489 0.00000 0.40199 0.00000
93 3PY 0.10357 0.00000 -0.06867 0.00000 0.56331
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.01337 0.15880 -0.09168 -0.30558 0.17643
96 2S -0.10998 0.58971 -0.34047 -0.36370 0.20998
97 3PX 0.08970 -0.06522 0.00597 0.52298 -0.06986
98 3PY -0.05179 0.00597 -0.05833 -0.06986 0.44232
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
(E")--V (E")--V (A1')--V (A2')--V (E")--V
Eigenvalues -- 2.41575 2.41575 2.47070 2.51340 2.53956
1 1 C 1S 0.00000 0.00000 -0.00239 0.00000 0.00000
2 2S 0.00000 0.00000 0.05128 0.00000 0.00000
3 3S 0.00000 0.00000 -0.12862 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.37111 0.00000
5 4PY 0.00000 0.00000 0.70151 0.00000 0.00000
6 4PZ 0.00000 0.16228 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -1.91878 0.00000
8 5PY 0.00000 0.00000 0.50945 0.00000 0.00000
9 5PZ 0.00000 0.23618 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.04579 0.00000 0.00000
11 6D+1 -0.02845 0.00000 0.00000 0.00000 0.70836
12 6D-1 0.00000 -0.55920 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.23875 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 -0.55507 0.00000
15 2 C 1S 0.00000 0.00000 -0.00239 0.00000 0.00000
16 2S 0.00000 0.00000 0.05128 0.00000 0.00000
17 3S 0.00000 0.00000 -0.12862 0.00000 0.00000
18 4PX 0.00000 0.00000 0.60752 0.18556 0.00000
19 4PY 0.00000 0.00000 -0.35075 0.32139 0.00000
20 4PZ -0.14053 -0.08114 0.00000 0.00000 -0.11338
21 5PX 0.00000 0.00000 0.44120 0.95939 0.00000
22 5PY 0.00000 0.00000 -0.25473 1.66172 0.00000
23 5PZ -0.20454 -0.11809 0.00000 0.00000 0.02770
24 6D 0 0.00000 0.00000 0.04579 0.00000 0.00000
25 6D+1 0.41229 0.25446 0.00000 0.00000 0.02993
26 6D-1 -0.25446 -0.11846 0.00000 0.00000 0.39169
27 6D+2 0.00000 0.00000 0.11938 0.48070 0.00000
28 6D-2 0.00000 0.00000 -0.20676 0.27753 0.00000
29 3 C 1S 0.00000 0.00000 -0.00239 0.00000 0.00000
30 2S 0.00000 0.00000 0.05128 0.00000 0.00000
31 3S 0.00000 0.00000 -0.12862 0.00000 0.00000
32 4PX 0.00000 0.00000 -0.60752 0.18556 0.00000
33 4PY 0.00000 0.00000 -0.35075 -0.32139 0.00000
34 4PZ 0.14053 -0.08114 0.00000 0.00000 0.11338
35 5PX 0.00000 0.00000 -0.44120 0.95939 0.00000
36 5PY 0.00000 0.00000 -0.25473 -1.66172 0.00000
37 5PZ 0.20454 -0.11809 0.00000 0.00000 -0.02770
38 6D 0 0.00000 0.00000 0.04579 0.00000 0.00000
39 6D+1 0.41229 -0.25446 0.00000 0.00000 0.02993
40 6D-1 0.25446 -0.11846 0.00000 0.00000 -0.39169
41 6D+2 0.00000 0.00000 0.11938 -0.48070 0.00000
42 6D-2 0.00000 0.00000 0.20676 0.27753 0.00000
43 4 N 1S 0.00000 0.00000 -0.02241 0.00000 0.00000
44 2S 0.00000 0.00000 -0.18660 0.00000 0.00000
45 3S 0.00000 0.00000 0.99837 0.00000 0.00000
46 4PX 0.00000 0.00000 -0.06273 0.22336 0.00000
47 4PY 0.00000 0.00000 -0.03621 -0.38687 0.00000
48 4PZ -0.04067 0.02348 0.00000 0.00000 -0.08834
49 5PX 0.00000 0.00000 -0.35223 -1.03808 0.00000
50 5PY 0.00000 0.00000 -0.20336 1.79800 0.00000
51 5PZ 0.25061 -0.14469 0.00000 0.00000 -0.30887
52 6D 0 0.00000 0.00000 -0.35402 0.00000 0.00000
53 6D+1 -0.32192 0.51936 0.00000 0.00000 0.56975
54 6D-1 -0.51936 -0.27778 0.00000 0.00000 -0.06850
55 6D+2 0.00000 0.00000 0.02255 0.16195 0.00000
56 6D-2 0.00000 0.00000 0.03907 -0.09350 0.00000
57 5 N 1S 0.00000 0.00000 -0.02241 0.00000 0.00000
58 2S 0.00000 0.00000 -0.18660 0.00000 0.00000
59 3S 0.00000 0.00000 0.99837 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 -0.44671 0.00000
61 4PY 0.00000 0.00000 0.07243 0.00000 0.00000
62 4PZ 0.00000 -0.04697 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 2.07615 0.00000
64 5PY 0.00000 0.00000 0.40672 0.00000 0.00000
65 5PZ 0.00000 0.28938 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 -0.35402 0.00000 0.00000
67 6D+1 0.57763 0.00000 0.00000 0.00000 0.68840
68 6D-1 0.00000 0.62177 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 -0.04511 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.18700 0.00000
71 6 N 1S 0.00000 0.00000 -0.02241 0.00000 0.00000
72 2S 0.00000 0.00000 -0.18660 0.00000 0.00000
73 3S 0.00000 0.00000 0.99837 0.00000 0.00000
74 4PX 0.00000 0.00000 0.06273 0.22336 0.00000
75 4PY 0.00000 0.00000 -0.03621 0.38687 0.00000
76 4PZ 0.04067 0.02348 0.00000 0.00000 0.08834
77 5PX 0.00000 0.00000 0.35223 -1.03808 0.00000
78 5PY 0.00000 0.00000 -0.20336 -1.79800 0.00000
79 5PZ -0.25061 -0.14469 0.00000 0.00000 0.30887
80 6D 0 0.00000 0.00000 -0.35402 0.00000 0.00000
81 6D+1 -0.32192 -0.51936 0.00000 0.00000 0.56975
82 6D-1 0.51936 -0.27778 0.00000 0.00000 0.06850
83 6D+2 0.00000 0.00000 0.02255 -0.16195 0.00000
84 6D-2 0.00000 0.00000 -0.03907 -0.09350 0.00000
85 7 H 1S 0.00000 0.00000 -0.51830 0.00000 0.00000
86 2S 0.00000 0.00000 -0.38407 0.00000 0.00000
87 3PX 0.00000 0.00000 -0.63866 -0.27104 0.00000
88 3PY 0.00000 0.00000 -0.36873 0.46946 0.00000
89 3PZ 0.20728 -0.11967 0.00000 0.00000 -0.15950
90 8 H 1S 0.00000 0.00000 -0.51830 0.00000 0.00000
91 2S 0.00000 0.00000 -0.38407 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.54209 0.00000
93 3PY 0.00000 0.00000 0.73747 0.00000 0.00000
94 3PZ 0.00000 0.23934 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 -0.51830 0.00000 0.00000
96 2S 0.00000 0.00000 -0.38407 0.00000 0.00000
97 3PX 0.00000 0.00000 0.63866 -0.27104 0.00000
98 3PY 0.00000 0.00000 -0.36873 -0.46946 0.00000
99 3PZ -0.20728 -0.11967 0.00000 0.00000 0.15950
86 87 88 89 90
(E")--V (E')--V (E')--V (A2")--V (A1")--V
Eigenvalues -- 2.53956 2.56590 2.56590 2.67385 2.94809
1 1 C 1S 0.00000 0.00000 -0.00782 0.00000 0.00000
2 2S 0.00000 0.00000 0.08529 0.00000 0.00000
3 3S 0.00000 0.00000 1.23678 0.00000 0.00000
4 4PX 0.00000 -0.54120 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.62509 0.00000 0.00000
6 4PZ -0.13092 0.00000 0.00000 -0.13240 0.00000
7 5PX 0.00000 0.20409 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.73866 0.00000 0.00000
9 5PZ 0.03199 0.00000 0.00000 -0.21276 0.00000
10 6D 0 0.00000 0.00000 -0.10609 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.58125
12 6D-1 -0.19621 0.00000 0.00000 0.46471 0.00000
13 6D+2 0.00000 0.00000 0.29131 0.00000 0.00000
14 6D-2 0.00000 0.71796 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00677 0.00391 0.00000 0.00000
16 2S 0.00000 -0.07386 -0.04264 0.00000 0.00000
17 3S 0.00000 -1.07108 -0.61839 0.00000 0.00000
18 4PX 0.00000 0.33352 0.50502 0.00000 0.00000
19 4PY 0.00000 -0.50502 0.24963 0.00000 0.00000
20 4PZ 0.06546 0.00000 0.00000 -0.13240 0.00000
21 5PX 0.00000 0.60502 0.23148 0.00000 0.00000
22 5PY 0.00000 -0.23148 -0.33774 0.00000 0.00000
23 5PZ -0.01599 0.00000 0.00000 -0.21276 0.00000
24 6D 0 0.00000 0.09187 0.05304 0.00000 0.00000
25 6D+1 0.39169 0.00000 0.00000 0.40245 0.29063
26 6D-1 0.48222 0.00000 0.00000 -0.23236 0.50338
27 6D+2 0.00000 0.43703 -0.46564 0.00000 0.00000
28 6D-2 0.00000 -0.03900 -0.43703 0.00000 0.00000
29 3 C 1S 0.00000 -0.00677 0.00391 0.00000 0.00000
30 2S 0.00000 0.07386 -0.04264 0.00000 0.00000
31 3S 0.00000 1.07108 -0.61839 0.00000 0.00000
32 4PX 0.00000 0.33352 -0.50502 0.00000 0.00000
33 4PY 0.00000 0.50502 0.24963 0.00000 0.00000
34 4PZ 0.06546 0.00000 0.00000 -0.13240 0.00000
35 5PX 0.00000 0.60502 -0.23148 0.00000 0.00000
36 5PY 0.00000 0.23148 -0.33774 0.00000 0.00000
37 5PZ -0.01599 0.00000 0.00000 -0.21276 0.00000
38 6D 0 0.00000 -0.09187 0.05304 0.00000 0.00000
39 6D+1 -0.39169 0.00000 0.00000 -0.40245 0.29063
40 6D-1 0.48222 0.00000 0.00000 -0.23236 -0.50338
41 6D+2 0.00000 -0.43703 -0.46564 0.00000 0.00000
42 6D-2 0.00000 -0.03900 0.43703 0.00000 0.00000
43 4 N 1S 0.00000 -0.03935 0.02272 0.00000 0.00000
44 2S 0.00000 -0.14793 0.08541 0.00000 0.00000
45 3S 0.00000 1.37496 -0.79383 0.00000 0.00000
46 4PX 0.00000 -0.15855 0.07299 0.00000 0.00000
47 4PY 0.00000 -0.07299 0.07427 0.00000 0.00000
48 4PZ -0.05100 0.00000 0.00000 -0.02556 0.00000
49 5PX 0.00000 -0.60220 0.67246 0.00000 0.00000
50 5PY 0.00000 -0.67246 -0.17428 0.00000 0.00000
51 5PZ -0.17833 0.00000 0.00000 0.38091 0.00000
52 6D 0 0.00000 -0.64969 0.37510 0.00000 0.00000
53 6D+1 -0.06850 0.00000 0.00000 -0.54293 -0.36058
54 6D-1 0.64885 0.00000 0.00000 -0.31346 0.62454
55 6D+2 0.00000 0.07823 -0.03373 0.00000 0.00000
56 6D-2 0.00000 0.12406 -0.07823 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 -0.04544 0.00000 0.00000
58 2S 0.00000 0.00000 -0.17082 0.00000 0.00000
59 3S 0.00000 0.00000 1.58767 0.00000 0.00000
60 4PX 0.00000 -0.03213 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.20070 0.00000 0.00000
62 4PZ 0.10201 0.00000 0.00000 -0.02556 0.00000
63 5PX 0.00000 0.56253 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.99044 0.00000 0.00000
65 5PZ 0.35666 0.00000 0.00000 0.38091 0.00000
66 6D 0 0.00000 0.00000 -0.75020 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.72115
68 6D-1 0.53020 0.00000 0.00000 0.62692 0.00000
69 6D+2 0.00000 0.00000 -0.16922 0.00000 0.00000
70 6D-2 0.00000 -0.01143 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.03935 0.02272 0.00000 0.00000
72 2S 0.00000 0.14793 0.08541 0.00000 0.00000
73 3S 0.00000 -1.37496 -0.79383 0.00000 0.00000
74 4PX 0.00000 -0.15855 -0.07299 0.00000 0.00000
75 4PY 0.00000 0.07299 0.07427 0.00000 0.00000
76 4PZ -0.05100 0.00000 0.00000 -0.02556 0.00000
77 5PX 0.00000 -0.60220 -0.67246 0.00000 0.00000
78 5PY 0.00000 0.67246 -0.17428 0.00000 0.00000
79 5PZ -0.17833 0.00000 0.00000 0.38091 0.00000
80 6D 0 0.00000 0.64969 0.37510 0.00000 0.00000
81 6D+1 0.06850 0.00000 0.00000 0.54293 -0.36058
82 6D-1 0.64885 0.00000 0.00000 -0.31346 -0.62454
83 6D+2 0.00000 -0.07823 -0.03373 0.00000 0.00000
84 6D-2 0.00000 0.12406 0.07823 0.00000 0.00000
85 7 H 1S 0.00000 0.32497 -0.18762 0.00000 0.00000
86 2S 0.00000 0.24421 -0.14099 0.00000 0.00000
87 3PX 0.00000 0.26781 -0.38507 0.00000 0.00000
88 3PY 0.00000 0.38507 0.17683 0.00000 0.00000
89 3PZ -0.09209 0.00000 0.00000 -0.20632 0.00000
90 8 H 1S 0.00000 0.00000 0.37524 0.00000 0.00000
91 2S 0.00000 0.00000 0.28198 0.00000 0.00000
92 3PX 0.00000 -0.39915 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.49014 0.00000 0.00000
94 3PZ 0.18417 0.00000 0.00000 -0.20632 0.00000
95 9 H 1S 0.00000 -0.32497 -0.18762 0.00000 0.00000
96 2S 0.00000 -0.24421 -0.14099 0.00000 0.00000
97 3PX 0.00000 0.26781 0.38507 0.00000 0.00000
98 3PY 0.00000 -0.38507 0.17683 0.00000 0.00000
99 3PZ -0.09209 0.00000 0.00000 -0.20632 0.00000
91 92 93 94 95
(E')--V (E')--V (A1')--V (E')--V (E')--V
Eigenvalues -- 2.95306 2.95306 3.03365 3.10946 3.10946
1 1 C 1S 0.00000 -0.02884 0.02059 0.00000 -0.02588
2 2S 0.00000 -0.06885 -0.83176 0.00000 0.80979
3 3S 0.00000 0.70208 -2.17193 0.00000 2.26725
4 4PX -0.67226 0.00000 0.00000 -0.18733 0.00000
5 4PY 0.00000 0.81355 -0.09348 0.00000 0.14854
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.79492 0.00000 0.00000 -0.31697 0.00000
8 5PY 0.00000 -0.05140 0.34030 0.00000 -0.24009
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.38247 0.52309 0.00000 -0.45707
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 -0.61948 0.20636 0.00000 -0.70172
14 6D-2 0.08780 0.00000 0.00000 0.32684 0.00000
15 2 C 1S 0.02498 0.01442 0.02059 -0.02241 0.01294
16 2S 0.05963 0.03443 -0.83176 0.70130 -0.40490
17 3S -0.60802 -0.35104 -2.17193 1.96349 -1.13362
18 4PX -0.77822 -0.06118 -0.08096 0.06457 -0.14543
19 4PY 0.06118 0.70758 0.04674 -0.14543 -0.10336
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.16018 0.36647 0.29470 -0.25931 -0.03329
22 5PY -0.36647 0.58334 -0.17015 -0.03329 -0.29775
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.33123 0.19123 0.52309 -0.39583 0.22853
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 -0.23022 -0.22072 -0.10318 0.44538 0.06970
28 6D-2 0.48656 0.23022 0.17872 -0.44458 0.44538
29 3 C 1S -0.02498 0.01442 0.02059 0.02241 0.01294
30 2S -0.05963 0.03443 -0.83176 -0.70130 -0.40490
31 3S 0.60802 -0.35104 -2.17193 -1.96349 -1.13362
32 4PX -0.77822 0.06118 0.08096 0.06457 0.14543
33 4PY -0.06118 0.70758 0.04674 0.14543 -0.10336
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.16018 -0.36647 -0.29470 -0.25931 0.03329
36 5PY 0.36647 0.58334 -0.17015 0.03329 -0.29775
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.33123 0.19123 0.52309 0.39583 0.22853
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.23022 -0.22072 -0.10318 -0.44538 0.06970
42 6D-2 0.48656 -0.23022 -0.17872 -0.44458 -0.44538
43 4 N 1S -0.04071 0.02350 -0.06800 0.02497 0.01442
44 2S -0.52520 0.30322 -0.62766 0.52204 0.30140
45 3S 1.78232 -1.02902 2.69136 -0.85313 -0.49255
46 4PX -0.04723 0.00573 -0.08165 -0.10308 -0.09563
47 4PY -0.00573 0.04062 -0.04714 -0.09563 0.00735
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.58555 -0.18327 -0.83050 0.16242 0.72569
50 5PY 0.18327 0.79718 -0.47949 0.72569 -0.67554
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.34391 0.19856 -0.56490 0.23028 0.13295
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.22165 0.52410 -0.07776 0.27193 -0.68213
56 6D-2 -0.26817 -0.22165 -0.13468 -0.36813 0.27193
57 5 N 1S 0.00000 -0.04701 -0.06800 0.00000 -0.02883
58 2S 0.00000 -0.60645 -0.62766 0.00000 -0.60280
59 3S 0.00000 2.05804 2.69136 0.00000 0.98511
60 4PX -0.03731 0.00000 0.00000 0.06256 0.00000
61 4PY 0.00000 0.05054 0.09429 0.00000 -0.15829
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -0.90299 0.00000 0.00000 -1.09452 0.00000
64 5PY 0.00000 0.47974 0.95898 0.00000 0.58139
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 -0.39711 -0.56490 0.00000 -0.26590
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.14020 0.15551 0.00000 -0.21114
70 6D-2 -0.65207 0.00000 0.00000 -0.83912 0.00000
71 6 N 1S 0.04071 0.02350 -0.06800 -0.02497 0.01442
72 2S 0.52520 0.30322 -0.62766 -0.52204 0.30140
73 3S -1.78232 -1.02902 2.69136 0.85313 -0.49255
74 4PX -0.04723 -0.00573 0.08165 -0.10308 0.09563
75 4PY 0.00573 0.04062 -0.04714 0.09563 0.00735
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.58555 0.18327 0.83050 0.16242 -0.72569
78 5PY -0.18327 0.79718 -0.47949 -0.72569 -0.67554
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.34391 0.19856 -0.56490 -0.23028 0.13295
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 -0.22165 0.52410 -0.07776 -0.27193 -0.68213
84 6D-2 -0.26817 0.22165 0.13468 -0.36813 -0.27193
85 7 H 1S -0.78436 0.45285 0.70854 0.83112 0.47985
86 2S -0.26138 0.15091 0.27963 0.16250 0.09382
87 3PX -0.62163 0.43016 0.54042 0.48568 0.35776
88 3PY -0.43016 0.12493 0.31201 0.35776 0.07257
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.90570 0.70854 0.00000 -0.95969
91 2S 0.00000 -0.30181 0.27963 0.00000 -0.18764
92 3PX 0.12343 0.00000 0.00000 -0.13398 0.00000
93 3PY 0.00000 0.86999 -0.62402 0.00000 0.69223
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.78436 0.45285 0.70854 -0.83112 0.47985
96 2S 0.26138 0.15091 0.27963 -0.16250 0.09382
97 3PX -0.62163 -0.43016 -0.54042 0.48568 -0.35776
98 3PY 0.43016 0.12493 0.31201 -0.35776 0.07257
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99
(A2')--V (E')--V (E')--V (A1')--V
Eigenvalues -- 3.25618 3.27445 3.27445 3.57941
1 1 C 1S 0.00000 0.00000 -0.02033 -0.03280
2 2S 0.00000 0.00000 0.16327 -0.07271
3 3S 0.00000 0.00000 0.61083 -0.05675
4 4PX -0.65443 -0.28931 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.47396 -0.19159
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX -0.60963 -0.45595 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.58132 -0.05110
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.08627 -0.15407
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.85600 1.04647
14 6D-2 0.73841 -0.68985 0.00000 0.00000
15 2 C 1S 0.00000 0.01760 0.01016 -0.03280
16 2S 0.00000 -0.14140 -0.08164 -0.07271
17 3S 0.00000 -0.52899 -0.30541 -0.05675
18 4PX 0.32722 0.28314 0.33050 -0.16592
19 4PY 0.56676 -0.33050 0.09849 0.09579
20 4PZ 0.00000 0.00000 0.00000 0.00000
21 5PX 0.30481 0.32200 0.44915 -0.04425
22 5PY 0.52795 -0.44915 0.19663 0.02555
23 5PZ 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.07471 0.04313 -0.15407
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.63948 0.07194 0.73139 -0.52323
28 6D-2 -0.36920 -0.81446 -0.07194 0.90627
29 3 C 1S 0.00000 -0.01760 0.01016 -0.03280
30 2S 0.00000 0.14140 -0.08164 -0.07271
31 3S 0.00000 0.52899 -0.30541 -0.05675
32 4PX 0.32722 0.28314 -0.33050 0.16592
33 4PY -0.56676 0.33050 0.09849 0.09579
34 4PZ 0.00000 0.00000 0.00000 0.00000
35 5PX 0.30481 0.32200 -0.44915 0.04425
36 5PY -0.52795 0.44915 0.19663 0.02555
37 5PZ 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 -0.07471 0.04313 -0.15407
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.63948 -0.07194 0.73139 -0.52323
42 6D-2 -0.36920 -0.81446 0.07194 -0.90627
43 4 N 1S 0.00000 -0.03585 0.02070 -0.00177
44 2S 0.00000 -0.52191 0.30133 -0.49749
45 3S 0.00000 1.41519 -0.81706 -0.05772
46 4PX -0.13721 0.23786 0.12585 0.11210
47 4PY 0.23766 -0.12585 -0.38318 0.06472
48 4PZ 0.00000 0.00000 0.00000 0.00000
49 5PX -0.41200 -0.05002 0.16847 -0.26409
50 5PY 0.71360 -0.16847 -0.14451 -0.15247
51 5PZ 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 -0.23502 0.13569 0.08755
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.72543 -0.51839 -0.03748 0.43446
56 6D-2 -0.41883 -0.56110 0.51839 0.75250
57 5 N 1S 0.00000 0.00000 -0.04139 -0.00177
58 2S 0.00000 0.00000 -0.60265 -0.49749
59 3S 0.00000 0.00000 1.63412 -0.05772
60 4PX 0.27443 0.45584 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.16520 -0.12944
62 4PZ 0.00000 0.00000 0.00000 0.00000
63 5PX 0.82400 0.24178 0.00000 0.00000
64 5PY 0.00000 0.00000 0.14728 0.30495
65 5PZ 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 -0.27138 0.08755
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.86040 -0.86891
70 6D-2 0.83766 0.33677 0.00000 0.00000
71 6 N 1S 0.00000 0.03585 0.02070 -0.00177
72 2S 0.00000 0.52191 0.30133 -0.49749
73 3S 0.00000 -1.41519 -0.81706 -0.05772
74 4PX -0.13721 0.23786 -0.12585 -0.11210
75 4PY -0.23766 0.12585 -0.38318 0.06472
76 4PZ 0.00000 0.00000 0.00000 0.00000
77 5PX -0.41200 -0.05002 -0.16847 0.26409
78 5PY -0.71360 0.16847 -0.14451 -0.15247
79 5PZ 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.23502 0.13569 0.08755
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000
83 6D+2 -0.72543 0.51839 -0.03748 0.43446
84 6D-2 -0.41883 -0.56110 -0.51839 -0.75250
85 7 H 1S 0.00000 0.51547 -0.29761 0.53875
86 2S 0.00000 0.19851 -0.11461 0.04225
87 3PX 0.13380 0.41005 0.03919 0.27747
88 3PY -0.23176 -0.03919 -0.45530 0.16020
89 3PZ 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.59521 0.53875
91 2S 0.00000 0.00000 0.22922 0.04225
92 3PX -0.26761 0.47792 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.38742 -0.32040
94 3PZ 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 -0.51547 -0.29761 0.53875
96 2S 0.00000 -0.19851 -0.11461 0.04225
97 3PX 0.13380 0.41005 -0.03919 -0.27747
98 3PY 0.23176 0.03919 -0.45530 0.16020
99 3PZ 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.06082
2 2S -0.11866 0.33146
3 3S -0.09445 0.19259 0.12452
4 4PX 0.00000 0.00000 0.00000 0.40453
5 4PY -0.00373 -0.00135 0.02721 0.00000 0.42238
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.03248 0.00000
8 5PY 0.00188 -0.00950 -0.00261 0.00000 0.15519
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00420 -0.01284 -0.00600 0.00000 0.01004
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 -0.00171 0.00293 0.00190 0.00000 -0.02651
14 6D-2 0.00000 0.00000 0.00000 -0.04072 0.00000
15 2 C 1S -0.00270 0.00678 0.01567 0.01040 -0.00959
16 2S 0.00678 -0.01471 -0.02789 -0.02320 0.02574
17 3S 0.01567 -0.02789 -0.01862 -0.02838 0.04334
18 4PX -0.00311 0.01069 0.02334 0.01093 -0.00580
19 4PY 0.01380 -0.03296 -0.04625 -0.04709 0.04147
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.01279 0.02290 0.01828 0.02987 -0.01102
22 5PY 0.01389 -0.03036 -0.02316 -0.03710 0.03237
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00104 0.00200 0.00318 0.00058 0.00195
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 -0.00027 0.00022 0.00194 0.00122 0.00276
28 6D-2 0.00508 -0.01240 -0.00724 -0.02008 0.01550
29 3 C 1S -0.00270 0.00678 0.01567 -0.01040 -0.00959
30 2S 0.00678 -0.01471 -0.02789 0.02320 0.02574
31 3S 0.01567 -0.02789 -0.01862 0.02838 0.04334
32 4PX 0.00311 -0.01069 -0.02334 0.01093 0.00580
33 4PY 0.01380 -0.03296 -0.04625 0.04709 0.04147
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.01279 -0.02290 -0.01828 0.02987 0.01102
36 5PY 0.01389 -0.03036 -0.02316 0.03710 0.03237
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00104 0.00200 0.00318 -0.00058 0.00195
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.00027 0.00022 0.00194 -0.00122 0.00276
42 6D-2 -0.00508 0.01240 0.00724 -0.02008 -0.01550
43 4 N 1S 0.01248 -0.02013 0.00749 -0.05104 0.02935
44 2S -0.02144 0.03342 -0.00966 0.09982 -0.05826
45 3S -0.01183 -0.00208 -0.02926 0.09144 -0.05102
46 4PX 0.07110 -0.16603 -0.08711 -0.26261 0.15957
47 4PY -0.03184 0.06391 0.05940 0.13167 -0.05729
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.04144 -0.09183 -0.04820 -0.17088 0.07363
50 5PY -0.00320 0.00215 0.01123 0.05061 -0.02535
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00422 -0.00782 -0.00318 -0.00852 0.00338
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.00596 0.01344 0.00848 0.01408 -0.01978
56 6D-2 0.00407 -0.00797 -0.00606 -0.01113 -0.00287
57 5 N 1S -0.00215 0.00516 0.00661 0.00000 -0.00593
58 2S 0.00594 -0.01054 -0.01186 0.00000 0.00994
59 3S -0.00801 0.00738 0.00200 0.00000 0.00959
60 4PX 0.00000 0.00000 0.00000 -0.02769 0.00000
61 4PY 0.00925 -0.02933 -0.03798 0.00000 0.03025
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 -0.02391 0.00000
64 5PY -0.00050 -0.00909 -0.01675 0.00000 0.01296
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00008 0.00010 0.00111 0.00000 -0.00006
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 -0.00153 0.00384 0.00406 0.00000 -0.00479
70 6D-2 0.00000 0.00000 0.00000 -0.00227 0.00000
71 6 N 1S 0.01248 -0.02013 0.00749 0.05104 0.02935
72 2S -0.02144 0.03342 -0.00966 -0.09982 -0.05826
73 3S -0.01183 -0.00208 -0.02926 -0.09144 -0.05102
74 4PX -0.07110 0.16603 0.08711 -0.26261 -0.15957
75 4PY -0.03184 0.06391 0.05940 -0.13167 -0.05729
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX -0.04144 0.09183 0.04820 -0.17088 -0.07363
78 5PY -0.00320 0.00215 0.01123 -0.05061 -0.02535
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00422 -0.00782 -0.00318 0.00852 0.00338
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 -0.00596 0.01344 0.00848 -0.01408 -0.01978
84 6D-2 -0.00407 0.00797 0.00606 -0.01113 0.00287
85 7 H 1S -0.00831 0.02307 0.02426 -0.04164 -0.02254
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83 6D+2 -0.00309 0.00365 0.00000 0.00084 0.00177
84 6D-2 0.00038 -0.00376 0.00000 0.00001 -0.00130
85 7 H 1S 0.00967 0.00558 0.00000 0.01143 0.00660
86 2S 0.00135 0.00078 0.00000 0.00383 0.00221
87 3PX -0.00010 0.00081 0.00000 -0.00046 0.00066
88 3PY 0.00081 -0.00103 0.00000 0.00066 -0.00122
89 3PZ 0.00000 0.00000 -0.00335 0.00000 0.00000
90 8 H 1S 0.01499 -0.05798 0.00000 -0.01125 -0.05095
91 2S 0.01066 -0.02636 0.00000 0.00003 -0.01835
92 3PX -0.00916 -0.00086 0.00000 -0.00656 -0.00106
93 3PY -0.00118 -0.00214 0.00000 -0.00019 0.00015
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95 9 H 1S -0.04272 0.04197 0.00000 -0.04975 0.01573
96 2S -0.01750 0.02241 0.00000 -0.01588 0.00920
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98 3PY -0.00339 -0.00651 0.00000 -0.00366 -0.00434
99 3PZ 0.00000 0.00000 0.00650 0.00000 0.00000
51 52 53 54 55
51 5PZ 0.22501
52 6D 0 0.00000 0.00108
53 6D+1 -0.01835 0.00000 0.00173
54 6D-1 -0.01059 0.00000 0.00064 0.00098
55 6D+2 0.00000 -0.00019 0.00000 0.00000 0.00295
56 6D-2 0.00000 -0.00034 0.00000 0.00000 -0.00097
57 5 N 1S 0.00000 -0.00077 0.00000 0.00000 0.00025
58 2S 0.00000 0.00149 0.00000 0.00000 -0.00035
59 3S 0.00000 0.00230 0.00000 0.00000 0.00112
60 4PX 0.00000 0.00237 0.00000 0.00000 0.00064
61 4PY 0.00000 0.00122 0.00000 0.00000 -0.00177
62 4PZ -0.04462 0.00000 0.00574 -0.00986 0.00000
63 5PX 0.00000 0.00264 0.00000 0.00000 0.00042
64 5PY 0.00000 0.00113 0.00000 0.00000 0.00025
65 5PZ -0.04648 0.00000 0.00587 -0.00714 0.00000
66 6D 0 0.00000 0.00004 0.00000 0.00000 0.00003
67 6D+1 0.00912 0.00000 -0.00051 -0.00065 0.00000
68 6D-1 -0.00152 0.00000 0.00021 -0.00076 0.00000
69 6D+2 0.00000 0.00002 0.00000 0.00000 0.00058
70 6D-2 0.00000 -0.00005 0.00000 0.00000 -0.00018
71 6 N 1S 0.00000 -0.00077 0.00000 0.00000 -0.00174
72 2S 0.00000 0.00149 0.00000 0.00000 0.00289
73 3S 0.00000 0.00230 0.00000 0.00000 0.00097
74 4PX 0.00000 0.00224 0.00000 0.00000 0.00309
75 4PY 0.00000 0.00144 0.00000 0.00000 0.00365
76 4PZ -0.04462 0.00000 -0.00567 0.00990 0.00000
77 5PX 0.00000 0.00230 0.00000 0.00000 -0.00084
78 5PY 0.00000 0.00172 0.00000 0.00000 0.00177
79 5PZ -0.04648 0.00000 -0.00324 0.00866 0.00000
80 6D 0 0.00000 0.00004 0.00000 0.00000 -0.00006
81 6D+1 0.00324 0.00000 -0.00089 0.00043 0.00000
82 6D-1 0.00866 0.00000 -0.00043 -0.00038 0.00000
83 6D+2 0.00000 -0.00006 0.00000 0.00000 0.00102
84 6D-2 0.00000 -0.00001 0.00000 0.00000 -0.00008
85 7 H 1S 0.00000 0.00063 0.00000 0.00000 0.00117
86 2S 0.00000 0.00032 0.00000 0.00000 0.00073
87 3PX 0.00000 0.00001 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
89 3PZ -0.00319 0.00000 0.00013 0.00008 0.00000
90 8 H 1S 0.00000 -0.00320 0.00000 0.00000 -0.01018
91 2S 0.00000 -0.00064 0.00000 0.00000 -0.00376
92 3PX 0.00000 -0.00037 0.00000 0.00000 0.00023
93 3PY 0.00000 0.00022 0.00000 0.00000 0.00037
94 3PZ 0.00469 0.00000 -0.00057 -0.00002 0.00000
95 9 H 1S 0.00000 -0.00320 0.00000 0.00000 0.00107
96 2S 0.00000 -0.00064 0.00000 0.00000 0.00153
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00034
98 3PY 0.00000 -0.00043 0.00000 0.00000 -0.00037
99 3PZ 0.00469 0.00000 -0.00030 -0.00048 0.00000
56 57 58 59 60
56 6D-2 0.00184
57 5 N 1S -0.00186 2.07754
58 2S 0.00314 -0.14981 0.38604
59 3S 0.00177 -0.20940 0.40457 0.44191
60 4PX 0.00580 0.00000 0.00000 0.00000 0.42060
61 4PY -0.00004 0.04652 -0.11225 -0.18678 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00154 0.00000 0.00000 0.00000 0.20460
64 5PY -0.00172 0.04378 -0.12086 -0.17558 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00004 0.00114 -0.00254 0.00075 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 -0.00034 -0.00336 0.00819 0.00983 0.00000
70 6D-2 0.00087 0.00000 0.00000 0.00000 0.03710
71 6 N 1S -0.00072 0.00076 -0.00160 -0.01370 -0.00155
72 2S 0.00127 -0.00160 0.00385 0.02833 0.00263
73 3S 0.00185 -0.01370 0.02833 0.06013 0.01601
74 4PX 0.00038 0.00810 -0.01626 -0.02601 0.03637
75 4PY 0.00376 -0.00647 0.01243 0.03351 -0.03862
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00001 0.00596 -0.01482 -0.02717 0.04364
78 5PY 0.00130 -0.00187 0.00132 0.01050 -0.03907
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00001 -0.00077 0.00149 0.00230 -0.00237
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00008 0.00025 -0.00035 0.00112 -0.00064
84 6D-2 0.00043 0.00186 -0.00314 -0.00177 0.00580
85 7 H 1S 0.00203 0.01901 -0.04474 -0.06470 0.05771
86 2S 0.00127 0.00711 -0.01419 -0.01854 0.02816
87 3PX 0.00001 -0.00140 0.00161 0.00021 -0.00300
88 3PY 0.00000 0.00102 -0.00150 -0.00153 0.00269
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00465 -0.00100 -0.00025 0.00511 0.00000
91 2S -0.00040 0.00002 -0.00163 -0.00122 0.00000
92 3PX -0.00004 0.00000 0.00000 0.00000 -0.00150
93 3PY 0.00077 0.00049 -0.00063 -0.00215 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.01114 0.01901 -0.04474 -0.06470 -0.05771
96 2S -0.00346 0.00711 -0.01419 -0.01854 -0.02816
97 3PX 0.00071 0.00140 -0.00161 -0.00021 -0.00300
98 3PY -0.00020 0.00102 -0.00150 -0.00153 -0.00269
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 4PY 0.60468
62 4PZ 0.00000 0.39011
63 5PX 0.00000 0.00000 0.10533
64 5PY 0.45261 0.00000 0.00000 0.34653
65 5PZ 0.00000 0.29500 0.00000 0.00000 0.22501
66 6D 0 -0.02293 0.00000 0.00000 -0.01671 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.02836 0.00000 0.00000 0.02119
69 6D+2 -0.01722 0.00000 0.00000 -0.01189 0.00000
70 6D-2 0.00000 0.00000 0.01723 0.00000 0.00000
71 6 N 1S 0.01025 0.00000 0.00136 0.00610 0.00000
72 2S -0.02030 0.00000 -0.00626 -0.01349 0.00000
73 3S -0.03928 0.00000 -0.00449 -0.02878 0.00000
74 4PX -0.03910 0.00000 0.05041 -0.02700 0.00000
75 4PY 0.08124 0.00000 -0.04297 0.08178 0.00000
76 4PZ 0.00000 -0.03476 0.00000 0.00000 -0.04462
77 5PX -0.02309 0.00000 0.04813 -0.01762 0.00000
78 5PY 0.08855 0.00000 -0.03387 0.07785 0.00000
79 5PZ 0.00000 -0.04462 0.00000 0.00000 -0.04648
80 6D 0 0.00122 0.00000 -0.00264 0.00113 0.00000
81 6D+1 0.00000 -0.00574 0.00000 0.00000 -0.00587
82 6D-1 0.00000 -0.00986 0.00000 0.00000 -0.00714
83 6D+2 -0.00177 0.00000 -0.00042 0.00025 0.00000
84 6D-2 0.00004 0.00000 0.00154 0.00172 0.00000
85 7 H 1S 0.01601 0.00000 0.03850 0.03522 0.00000
86 2S 0.00395 0.00000 0.01591 0.00915 0.00000
87 3PX 0.00237 0.00000 -0.00099 0.00303 0.00000
88 3PY -0.00829 0.00000 0.00215 -0.00543 0.00000
89 3PZ 0.00000 0.00650 0.00000 0.00000 0.00469
90 8 H 1S -0.01116 0.00000 0.00000 -0.01320 0.00000
91 2S -0.00156 0.00000 0.00000 -0.00442 0.00000
92 3PX 0.00000 0.00000 -0.00160 0.00000 0.00000
93 3PY 0.00037 0.00000 0.00000 -0.00008 0.00000
94 3PZ 0.00000 -0.00335 0.00000 0.00000 -0.00319
95 9 H 1S 0.01601 0.00000 -0.03850 0.03522 0.00000
96 2S 0.00395 0.00000 -0.01591 0.00915 0.00000
97 3PX -0.00237 0.00000 -0.00099 -0.00303 0.00000
98 3PY -0.00829 0.00000 -0.00215 -0.00543 0.00000
99 3PZ 0.00000 0.00650 0.00000 0.00000 0.00469
66 67 68 69 70
66 6D 0 0.00108
67 6D+1 0.00000 0.00061
68 6D-1 0.00000 0.00000 0.00210
69 6D+2 0.00039 0.00000 0.00000 0.00128
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00351
71 6 N 1S -0.00077 0.00000 0.00000 0.00149 0.00115
72 2S 0.00149 0.00000 0.00000 -0.00254 -0.00187
73 3S 0.00230 0.00000 0.00000 -0.00209 0.00009
74 4PX -0.00012 0.00000 0.00000 0.00346 -0.00014
75 4PY -0.00266 0.00000 0.00000 0.00417 0.00279
76 4PZ 0.00000 -0.01141 -0.00004 0.00000 0.00000
77 5PX -0.00034 0.00000 0.00000 0.00195 0.00113
78 5PY -0.00285 0.00000 0.00000 0.00065 -0.00019
79 5PZ 0.00000 -0.00912 -0.00152 0.00000 0.00000
80 6D 0 0.00004 0.00000 0.00000 0.00002 0.00005
81 6D+1 0.00000 -0.00051 -0.00021 0.00000 0.00000
82 6D-1 0.00000 0.00065 -0.00076 0.00000 0.00000
83 6D+2 0.00003 0.00000 0.00000 0.00058 0.00018
84 6D-2 0.00004 0.00000 0.00000 0.00034 0.00087
85 7 H 1S -0.00320 0.00000 0.00000 0.00912 0.00649
86 2S -0.00064 0.00000 0.00000 0.00223 0.00305
87 3PX -0.00037 0.00000 0.00000 0.00070 -0.00016
88 3PY 0.00021 0.00000 0.00000 0.00050 0.00016
89 3PZ 0.00000 -0.00026 0.00050 0.00000 0.00000
90 8 H 1S 0.00063 0.00000 0.00000 -0.00234 0.00000
91 2S 0.00032 0.00000 0.00000 -0.00146 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00001 0.00000 0.00000 0.00001 0.00000
94 3PZ 0.00000 0.00000 -0.00016 0.00000 0.00000
95 9 H 1S -0.00320 0.00000 0.00000 0.00912 -0.00649
96 2S -0.00064 0.00000 0.00000 0.00223 -0.00305
97 3PX 0.00037 0.00000 0.00000 -0.00070 -0.00016
98 3PY 0.00021 0.00000 0.00000 0.00050 -0.00016
99 3PZ 0.00000 0.00026 0.00050 0.00000 0.00000
71 72 73 74 75
71 6 N 1S 2.07754
72 2S -0.14981 0.38604
73 3S -0.20940 0.40457 0.44191
74 4PX 0.04029 -0.09721 -0.16176 0.55866
75 4PY -0.02326 0.05612 0.09339 -0.07971 0.46662
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.03792 -0.10466 -0.15206 0.39061 -0.10739
78 5PY -0.02189 0.06043 0.08779 -0.10739 0.26660
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00114 -0.00254 0.00075 -0.01986 0.01146
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 0.00168 -0.00410 -0.00492 0.02352 0.02352
84 6D-2 -0.00291 0.00709 0.00852 -0.00364 0.02352
85 7 H 1S 0.01901 -0.04474 -0.06470 0.04272 0.04197
86 2S 0.00711 -0.01419 -0.01854 0.01750 0.02241
87 3PX 0.00018 -0.00050 -0.00122 -0.00478 0.00371
88 3PY -0.00172 0.00215 0.00095 0.00339 -0.00651
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.01901 -0.04474 -0.06470 -0.01499 -0.05798
91 2S 0.00711 -0.01419 -0.01854 -0.01066 -0.02636
92 3PX 0.00158 -0.00211 -0.00143 -0.00916 0.00086
93 3PY 0.00070 -0.00065 0.00058 0.00118 -0.00214
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00100 -0.00025 0.00511 -0.00967 0.00558
96 2S 0.00002 -0.00163 -0.00122 -0.00135 0.00078
97 3PX 0.00042 -0.00055 -0.00186 -0.00010 -0.00081
98 3PY -0.00024 0.00032 0.00108 -0.00081 -0.00103
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 4PZ 0.39011
77 5PX 0.00000 0.28623
78 5PY 0.00000 -0.10444 0.16563
79 5PZ 0.29500 0.00000 0.00000 0.22501
80 6D 0 0.00000 -0.01447 0.00836 0.00000 0.00108
81 6D+1 0.02456 0.00000 0.00000 0.01835 0.00000
82 6D-1 -0.01418 0.00000 0.00000 -0.01059 0.00000
83 6D+2 0.00000 0.01261 0.00995 0.00000 -0.00019
84 6D-2 0.00000 -0.00461 0.01261 0.00000 0.00034
85 7 H 1S 0.00000 0.04975 0.01573 0.00000 -0.00320
86 2S 0.00000 0.01588 0.00920 0.00000 -0.00064
87 3PX 0.00000 -0.00207 0.00278 0.00000 0.00000
88 3PY 0.00000 0.00366 -0.00434 0.00000 -0.00043
89 3PZ 0.00650 0.00000 0.00000 0.00469 0.00000
90 8 H 1S 0.00000 0.01125 -0.05095 0.00000 -0.00320
91 2S 0.00000 -0.00003 -0.01835 0.00000 -0.00064
92 3PX 0.00000 -0.00656 0.00106 0.00000 0.00037
93 3PY 0.00000 0.00019 0.00015 0.00000 0.00022
94 3PZ 0.00650 0.00000 0.00000 0.00469 0.00000
95 9 H 1S 0.00000 -0.01143 0.00660 0.00000 0.00063
96 2S 0.00000 -0.00383 0.00221 0.00000 0.00032
97 3PX 0.00000 -0.00046 -0.00066 0.00000 -0.00001
98 3PY 0.00000 -0.00066 -0.00122 0.00000 0.00001
99 3PZ -0.00335 0.00000 0.00000 -0.00319 0.00000
81 82 83 84 85
81 6D+1 0.00173
82 6D-1 -0.00064 0.00098
83 6D+2 0.00000 0.00000 0.00295
84 6D-2 0.00000 0.00000 0.00097 0.00184
85 7 H 1S 0.00000 0.00000 0.00107 0.01114 0.38913
86 2S 0.00000 0.00000 0.00153 0.00346 0.09842
87 3PX 0.00000 0.00000 -0.00034 0.00071 0.02739
88 3PY 0.00000 0.00000 -0.00037 0.00020 0.01581
89 3PZ 0.00030 -0.00048 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 -0.01018 0.00465 -0.01274
91 2S 0.00000 0.00000 -0.00376 0.00040 -0.01337
92 3PX 0.00000 0.00000 -0.00023 -0.00004 -0.00087
93 3PY 0.00000 0.00000 0.00037 -0.00077 -0.00052
94 3PZ 0.00057 -0.00002 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00117 -0.00203 -0.01274
96 2S 0.00000 0.00000 0.00073 -0.00127 -0.01337
97 3PX 0.00000 0.00000 0.00000 0.00001 -0.00089
98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00049
99 3PZ -0.00013 0.00008 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.02641
87 3PX 0.00644 0.00224
88 3PY 0.00372 0.00111 0.00095
89 3PZ 0.00000 0.00000 0.00000 0.00025
90 8 H 1S -0.01337 0.00002 0.00102 0.00000 0.38913
91 2S -0.00592 -0.00073 -0.00006 0.00000 0.09842
92 3PX -0.00031 0.00005 -0.00010 0.00000 0.00000
93 3PY 0.00066 -0.00015 -0.00009 0.00000 -0.03163
94 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
95 9 H 1S -0.01337 0.00089 -0.00049 0.00000 -0.01274
96 2S -0.00592 -0.00042 -0.00060 0.00000 -0.01337
97 3PX 0.00042 -0.00016 -0.00002 0.00000 -0.00002
98 3PY -0.00060 0.00002 0.00012 0.00000 0.00102
99 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
91 92 93 94 95
91 2S 0.02641
92 3PX 0.00000 0.00031
93 3PY -0.00744 0.00000 0.00288
94 3PZ 0.00000 0.00000 0.00000 0.00025
95 9 H 1S -0.01337 0.00087 -0.00052 0.00000 0.38913
96 2S -0.00592 0.00031 0.00066 0.00000 0.09842
97 3PX 0.00073 0.00005 0.00015 0.00000 -0.02739
98 3PY -0.00006 0.00010 -0.00009 0.00000 0.01581
99 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
96 97 98 99
96 2S 0.02641
97 3PX -0.00644 0.00224
98 3PY 0.00372 -0.00111 0.00095
99 3PZ 0.00000 0.00000 0.00000 0.00025
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06082
2 2S -0.02446 0.33146
3 3S -0.01696 0.15415 0.12452
4 4PX 0.00000 0.00000 0.00000 0.40453
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42238
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.01724 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08237
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00018 0.00000 0.00000
16 2S 0.00000 -0.00017 -0.00259 -0.00025 -0.00049
17 3S 0.00018 -0.00259 -0.00447 -0.00139 -0.00368
18 4PX 0.00000 -0.00012 -0.00115 -0.00007 -0.00011
19 4PY 0.00000 -0.00063 -0.00393 -0.00092 -0.00121
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00026 -0.00285 -0.00384 -0.00014 -0.00126
22 5PY 0.00048 -0.00655 -0.00843 -0.00423 -0.00442
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 -0.00005 -0.00015 -0.00001 0.00007
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 0.00000 0.00000 -0.00008 -0.00004 0.00006
28 6D-2 0.00000 0.00045 0.00052 0.00047 0.00091
29 3 C 1S 0.00000 0.00000 0.00018 0.00000 0.00000
30 2S 0.00000 -0.00017 -0.00259 -0.00025 -0.00049
31 3S 0.00018 -0.00259 -0.00447 -0.00139 -0.00368
32 4PX 0.00000 -0.00012 -0.00115 -0.00007 -0.00011
33 4PY 0.00000 -0.00063 -0.00393 -0.00092 -0.00121
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00026 -0.00285 -0.00384 -0.00014 -0.00126
36 5PY 0.00048 -0.00655 -0.00843 -0.00423 -0.00442
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 -0.00005 -0.00015 -0.00001 0.00007
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 -0.00008 -0.00004 0.00006
42 6D-2 0.00000 0.00045 0.00052 0.00047 0.00091
43 4 N 1S 0.00000 -0.00033 0.00040 -0.00161 -0.00047
44 2S -0.00020 0.00531 -0.00290 0.02177 0.00647
45 3S -0.00069 -0.00070 -0.01582 0.02367 0.00673
46 4PX -0.00123 0.02999 0.01343 0.05386 0.02326
47 4PY -0.00028 0.00588 0.00466 0.01919 -0.00039
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83 6D+2 0.00002 0.00000 0.00000 -0.00007 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004
85 7 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00001
86 2S 0.00000 0.00000 0.00000 -0.00015 -0.00005
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 -0.00017 -0.00093 0.00000 0.00139 -0.00892
91 2S -0.00052 -0.00183 0.00000 -0.00001 -0.00560
92 3PX 0.00006 -0.00001 0.00000 0.00023 -0.00013
93 3PY -0.00002 0.00003 0.00000 -0.00002 -0.00002
94 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000
95 9 H 1S -0.00035 -0.00075 0.00000 -0.00447 -0.00306
96 2S -0.00063 -0.00173 0.00000 -0.00249 -0.00312
97 3PX 0.00001 -0.00004 0.00000 -0.00001 -0.00027
98 3PY -0.00004 0.00013 0.00000 -0.00036 0.00071
99 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000
51 52 53 54 55
51 5PZ 0.22501
52 6D 0 0.00000 0.00108
53 6D+1 0.00000 0.00000 0.00173
54 6D-1 0.00000 0.00000 0.00000 0.00098
55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00295
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
58 2S 0.00000 0.00000 0.00000 0.00000 0.00000
59 3S 0.00000 -0.00004 0.00000 0.00000 -0.00002
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 -0.00069 0.00000 0.00000 0.00001 0.00000
63 5PX 0.00000 -0.00006 0.00000 0.00000 -0.00002
64 5PY 0.00000 -0.00004 0.00000 0.00000 -0.00001
65 5PZ -0.00512 0.00000 -0.00009 0.00020 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00014 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00004 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S 0.00000 0.00000 0.00000 0.00000 0.00001
73 3S 0.00000 -0.00004 0.00000 0.00000 0.00003
74 4PX 0.00000 -0.00001 0.00000 0.00000 0.00002
75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 4PZ -0.00069 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 -0.00010 0.00000 0.00000 -0.00007
78 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PZ -0.00512 0.00000 0.00010 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00010 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 0.00001
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
86 2S 0.00000 0.00000 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00006 0.00000 0.00000 0.00010
91 2S 0.00000 0.00002 0.00000 0.00000 0.00006
92 3PX 0.00000 0.00001 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00024 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00002
96 2S 0.00000 0.00002 0.00000 0.00000 -0.00005
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00001
98 3PY 0.00000 0.00001 0.00000 0.00000 0.00001
99 3PZ 0.00024 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-2 0.00184
57 5 N 1S 0.00000 2.07754
58 2S 0.00001 -0.03242 0.38604
59 3S 0.00005 -0.03805 0.32172 0.44191
60 4PX 0.00001 0.00000 0.00000 0.00000 0.42060
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00003 0.00000 0.00000 0.00000 0.10683
64 5PY -0.00012 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
72 2S 0.00000 0.00000 0.00000 0.00072 0.00000
73 3S 0.00000 -0.00003 0.00072 0.00622 -0.00025
74 4PX 0.00000 0.00000 -0.00001 -0.00040 -0.00002
75 4PY 0.00000 0.00000 -0.00001 -0.00090 -0.00005
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00003 -0.00064 -0.00309 -0.00051
78 5PY -0.00004 0.00002 -0.00010 -0.00207 -0.00183
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 -0.00002 0.00000
84 6D-2 0.00000 0.00000 0.00001 0.00005 0.00001
85 7 H 1S 0.00000 0.00001 -0.00055 -0.00534 -0.00113
86 2S 0.00000 0.00014 -0.00175 -0.00520 -0.00239
87 3PX 0.00000 0.00000 0.00002 0.00002 0.00007
88 3PY 0.00000 0.00000 0.00000 0.00001 0.00001
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00013 0.00000 0.00000 0.00000 0.00000
91 2S 0.00002 0.00000 -0.00001 -0.00002 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00003 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00025 0.00001 -0.00055 -0.00534 -0.00113
96 2S 0.00012 0.00014 -0.00175 -0.00520 -0.00239
97 3PX 0.00001 0.00000 0.00002 0.00002 0.00007
98 3PY 0.00001 0.00000 0.00000 0.00001 0.00001
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 4PY 0.60468
62 4PZ 0.00000 0.39011
63 5PX 0.00000 0.00000 0.10533
64 5PY 0.23633 0.00000 0.00000 0.34653
65 5PZ 0.00000 0.15404 0.00000 0.00000 0.22501
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.00001 0.00005 0.00000
72 2S -0.00002 0.00000 0.00027 -0.00102 0.00000
73 3S -0.00106 0.00000 0.00051 -0.00567 0.00000
74 4PX -0.00005 0.00000 -0.00059 -0.00127 0.00000
75 4PY -0.00016 0.00000 -0.00202 -0.00538 0.00000
76 4PZ 0.00000 -0.00001 0.00000 0.00000 -0.00069
77 5PX -0.00108 0.00000 -0.00054 -0.00371 0.00000
78 5PY -0.00583 0.00000 -0.00713 -0.01981 0.00000
79 5PZ 0.00000 -0.00069 0.00000 0.00000 -0.00512
80 6D 0 0.00000 0.00000 -0.00006 -0.00004 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00009
82 6D-1 0.00000 0.00001 0.00000 0.00000 0.00020
83 6D+2 0.00000 0.00000 -0.00002 -0.00001 0.00000
84 6D-2 0.00000 0.00000 0.00003 -0.00012 0.00000
85 7 H 1S 0.00003 0.00000 -0.00821 0.00068 0.00000
86 2S 0.00003 0.00000 -0.00591 0.00031 0.00000
87 3PX 0.00001 0.00000 0.00020 0.00007 0.00000
88 3PY -0.00002 0.00000 0.00005 -0.00026 0.00000
89 3PZ 0.00000 0.00002 0.00000 0.00000 0.00024
90 8 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
91 2S -0.00001 0.00000 0.00000 -0.00019 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00003 0.00000 -0.00821 0.00068 0.00000
96 2S 0.00003 0.00000 -0.00591 0.00031 0.00000
97 3PX 0.00001 0.00000 0.00020 0.00007 0.00000
98 3PY -0.00002 0.00000 0.00005 -0.00026 0.00000
99 3PZ 0.00000 0.00002 0.00000 0.00000 0.00024
66 67 68 69 70
66 6D 0 0.00108
67 6D+1 0.00000 0.00061
68 6D-1 0.00000 0.00000 0.00210
69 6D+2 0.00000 0.00000 0.00000 0.00128
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00351
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S 0.00000 0.00000 0.00000 0.00000 0.00001
73 3S -0.00004 0.00000 0.00000 0.00003 0.00000
74 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
75 4PY -0.00001 0.00000 0.00000 0.00001 0.00001
76 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
77 5PX 0.00001 0.00000 0.00000 -0.00008 -0.00002
78 5PY -0.00011 0.00000 0.00000 0.00001 -0.00001
79 5PZ 0.00000 0.00014 -0.00004 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
85 7 H 1S 0.00006 0.00000 0.00000 0.00027 -0.00003
86 2S 0.00002 0.00000 0.00000 0.00010 -0.00003
87 3PX 0.00001 0.00000 0.00000 0.00003 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00000 0.00000 0.00001 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00006 0.00000 0.00000 0.00027 -0.00003
96 2S 0.00002 0.00000 0.00000 0.00010 -0.00003
97 3PX 0.00001 0.00000 0.00000 0.00003 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
71 72 73 74 75
71 6 N 1S 2.07754
72 2S -0.03242 0.38604
73 3S -0.03805 0.32172 0.44191
74 4PX 0.00000 0.00000 0.00000 0.55866
75 4PY 0.00000 0.00000 0.00000 0.00000 0.46662
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.20396 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.13921
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00001 -0.00055 -0.00534 -0.00035 -0.00075
86 2S 0.00014 -0.00175 -0.00520 -0.00063 -0.00173
87 3PX 0.00000 0.00000 -0.00005 0.00001 -0.00004
88 3PY 0.00000 0.00003 0.00008 -0.00004 0.00013
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00001 -0.00055 -0.00534 -0.00017 -0.00093
91 2S 0.00014 -0.00175 -0.00520 -0.00052 -0.00183
92 3PX 0.00000 0.00002 0.00007 0.00006 -0.00001
93 3PY 0.00000 0.00001 -0.00004 -0.00002 0.00003
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 -0.00001 -0.00002 0.00000 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
76 77 78 79 80
76 4PZ 0.39011
77 5PX 0.00000 0.28623
78 5PY 0.00000 0.00000 0.16563
79 5PZ 0.15404 0.00000 0.00000 0.22501
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00108
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 -0.00447 -0.00306 0.00000 0.00006
86 2S 0.00000 -0.00249 -0.00312 0.00000 0.00002
87 3PX 0.00000 -0.00001 -0.00027 0.00000 0.00000
88 3PY 0.00000 -0.00036 0.00071 0.00000 0.00001
89 3PZ 0.00002 0.00000 0.00000 0.00024 0.00000
90 8 H 1S 0.00000 0.00139 -0.00892 0.00000 0.00006
91 2S 0.00000 -0.00001 -0.00560 0.00000 0.00002
92 3PX 0.00000 0.00023 -0.00013 0.00000 0.00001
93 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000
94 3PZ 0.00002 0.00000 0.00000 0.00024 0.00000
95 9 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000
96 2S 0.00000 -0.00015 -0.00005 0.00000 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
81 82 83 84 85
81 6D+1 0.00173
82 6D-1 0.00000 0.00098
83 6D+2 0.00000 0.00000 0.00295
84 6D-2 0.00000 0.00000 0.00000 0.00184
85 7 H 1S 0.00000 0.00000 -0.00002 0.00025 0.38913
86 2S 0.00000 0.00000 -0.00005 0.00012 0.06740
87 3PX 0.00000 0.00000 0.00001 0.00001 0.00000
88 3PY 0.00000 0.00000 0.00001 0.00001 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00010 0.00013 0.00000
91 2S 0.00000 0.00000 0.00006 0.00002 -0.00003
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00003 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00000 0.00000 0.00000 -0.00003
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
86 87 88 89 90
86 2S 0.02641
87 3PX 0.00000 0.00224
88 3PY 0.00000 0.00000 0.00095
89 3PZ 0.00000 0.00000 0.00000 0.00025
90 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.38913
91 2S -0.00015 0.00000 0.00000 0.00000 0.06740
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000
96 2S -0.00015 0.00000 0.00000 0.00000 -0.00003
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
91 92 93 94 95
91 2S 0.02641
92 3PX 0.00000 0.00031
93 3PY 0.00000 0.00000 0.00288
94 3PZ 0.00000 0.00000 0.00000 0.00025
95 9 H 1S -0.00003 0.00000 0.00000 0.00000 0.38913
96 2S -0.00015 0.00000 0.00000 0.00000 0.06740
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
96 97 98 99
96 2S 0.02641
97 3PX 0.00000 0.00224
98 3PY 0.00000 0.00000 0.00095
99 3PZ 0.00000 0.00000 0.00000 0.00025
Gross orbital populations:
1
1 1 C 1S 1.99857
2 2S 0.70018
3 3S 0.34065
4 4PX 0.72508
5 4PY 0.75344
6 4PZ 0.44085
7 5PX 0.08312
8 5PY 0.17907
9 5PZ 0.32439
10 6D 0 0.00626
11 6D+1 0.02895
12 6D-1 0.00970
13 6D+2 0.06415
14 6D-2 0.04336
15 2 C 1S 1.99857
16 2S 0.70018
17 3S 0.34065
18 4PX 0.74635
19 4PY 0.73217
20 4PZ 0.44085
21 5PX 0.15508
22 5PY 0.10711
23 5PZ 0.32439
24 6D 0 0.00626
25 6D+1 0.01451
26 6D-1 0.02414
27 6D+2 0.04856
28 6D-2 0.05895
29 3 C 1S 1.99857
30 2S 0.70018
31 3S 0.34065
32 4PX 0.74635
33 4PY 0.73217
34 4PZ 0.44085
35 5PX 0.15508
36 5PY 0.10711
37 5PZ 0.32439
38 6D 0 0.00626
39 6D+1 0.01451
40 6D-1 0.02414
41 6D+2 0.04856
42 6D-2 0.05895
43 4 N 1S 1.99892
44 2S 0.77674
45 3S 0.78299
46 4PX 0.88939
47 4PY 0.78687
48 4PZ 0.63272
49 5PX 0.53829
50 5PY 0.36966
51 5PZ 0.54747
52 6D 0 0.00542
53 6D+1 0.00682
54 6D-1 0.00536
55 6D+2 0.01758
56 6D-2 0.01034
57 5 N 1S 1.99892
58 2S 0.77674
59 3S 0.78299
60 4PX 0.73561
61 4PY 0.94065
62 4PZ 0.63272
63 5PX 0.28535
64 5PY 0.62260
65 5PZ 0.54747
66 6D 0 0.00542
67 6D+1 0.00463
68 6D-1 0.00755
69 6D+2 0.00672
70 6D-2 0.02120
71 6 N 1S 1.99892
72 2S 0.77674
73 3S 0.78299
74 4PX 0.88939
75 4PY 0.78687
76 4PZ 0.63272
77 5PX 0.53829
78 5PY 0.36966
79 5PZ 0.54747
80 6D 0 0.00542
81 6D+1 0.00682
82 6D-1 0.00536
83 6D+2 0.01758
84 6D-2 0.01034
85 7 H 1S 0.76473
86 2S 0.13859
87 3PX 0.01878
88 3PY 0.00780
89 3PZ 0.00373
90 8 H 1S 0.76473
91 2S 0.13859
92 3PX 0.00232
93 3PY 0.02426
94 3PZ 0.00373
95 9 H 1S 0.76473
96 2S 0.13859
97 3PX 0.01878
98 3PY 0.00780
99 3PZ 0.00373
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.389578 -0.089253 -0.089253 0.532781 -0.016199 0.532781
2 C -0.089253 4.389578 -0.089253 0.532781 0.532781 -0.016199
3 C -0.089253 -0.089253 4.389578 -0.016199 0.532781 0.532781
4 N 0.532781 0.532781 -0.016199 6.503235 -0.063464 -0.063464
5 N -0.016199 0.532781 0.532781 -0.063464 6.503235 -0.063464
6 N 0.532781 -0.016199 0.532781 -0.063464 -0.063464 6.503235
7 H 0.003155 0.003155 0.431033 -0.000249 -0.028416 -0.028416
8 H 0.431033 0.003155 0.003155 -0.028416 -0.000249 -0.028416
9 H 0.003155 0.431033 0.003155 -0.028416 -0.028416 -0.000249
7 8 9
1 C 0.003155 0.431033 0.003155
2 C 0.003155 0.003155 0.431033
3 C 0.431033 0.003155 0.003155
4 N -0.000249 -0.028416 -0.028416
5 N -0.028416 -0.000249 -0.028416
6 N -0.028416 -0.028416 -0.000249
7 H 0.553778 -0.000204 -0.000204
8 H -0.000204 0.553778 -0.000204
9 H -0.000204 -0.000204 0.553778
Mulliken charges:
1
1 C 0.302222
2 C 0.302222
3 C 0.302222
4 N -0.368588
5 N -0.368588
6 N -0.368588
7 H 0.066367
8 H 0.066367
9 H 0.066367
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.368588
2 C 0.368588
3 C 0.368588
4 N -0.368588
5 N -0.368588
6 N -0.368588
Electronic spatial extent (au): <R**2>= 385.8194
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -34.7043 YY= -34.7043 ZZ= -34.1069
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1992 YY= -0.1992 ZZ= 0.3983
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 16.8545 ZZZ= 0.0000 XYY= 0.0000
XXY= -16.8545 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -233.1413 YYYY= -233.1413 ZZZZ= -32.0463 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -77.7138 XXZZ= -45.9930 YYZZ= -45.9930
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.121077265237D+02 E-N=-1.075797213506D+03 KE= 2.783547094860D+02
Symmetry A1 KE= 1.765402979743D+02
Symmetry A2 KE= 2.747297182901D+00
Symmetry B1 KE= 9.405655354916D+01
Symmetry B2 KE= 5.010560779604D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (E')--O -15.587938 22.125262
2 (E')--O -15.587938 22.125262
3 (A1')--O -15.587897 22.126016
4 (E')--O -11.343516 16.029589
5 (E')--O -11.343516 16.029589
6 (A1')--O -11.343513 16.027792
7 (A1')--O -1.364052 1.800281
8 (E')--O -1.215837 2.063936
9 (E')--O -1.215837 2.063936
10 (E')--O -0.930336 1.732150
11 (E')--O -0.930336 1.732150
12 (A1')--O -0.759828 1.080607
13 (A2')--O -0.742730 1.757066
14 (E')--O -0.611917 1.404903
15 (E')--O -0.611917 1.404903
16 (A2")--O -0.608129 1.131632
17 (A1')--O -0.574355 1.964244
18 (E')--O -0.436660 1.915369
19 (E')--O -0.436660 1.915369
20 (E")--O -0.435442 1.373649
21 (E")--O -0.435442 1.373649
22 (E")--V 0.097980 1.434427
23 (E")--V 0.097980 1.434427
24 (A1')--V 0.205251 0.655150
25 (E')--V 0.221439 0.606056
26 (E')--V 0.221439 0.606056
27 (A2")--V 0.310709 1.671225
28 (E')--V 0.383890 1.437921
29 (E')--V 0.383890 1.437921
30 (A1')--V 0.397832 1.345366
31 (A2')--V 0.452944 0.748635
32 (E')--V 0.538843 2.031793
33 (E')--V 0.538843 2.031793
34 (A2")--V 0.638269 2.054974
35 (E')--V 0.694201 1.935180
36 (E')--V 0.694201 1.935180
37 (A1')--V 0.701616 1.779905
38 (E")--V 0.714079 1.959173
39 (E")--V 0.714079 1.959173
40 (E')--V 0.754932 2.414041
41 (E')--V 0.754932 2.414041
42 (E')--V 0.915316 1.868847
43 (E')--V 0.915316 1.868847
44 (A1')--V 0.917452 3.746971
45 (A2')--V 0.946426 3.367029
46 (A1')--V 0.970229 2.347251
47 (E')--V 1.044541 2.270500
48 (E')--V 1.044541 2.270500
49 (A1')--V 1.058325 2.074505
50 (E")--V 1.075084 2.860745
51 (E")--V 1.075084 2.860745
52 (A2")--V 1.103494 1.816546
53 (E')--V 1.166574 2.632593
54 (E')--V 1.166574 2.632593
55 (A2")--V 1.207310 2.947667
56 (A1")--V 1.236696 2.001654
57 (E")--V 1.310160 1.925461
58 (E")--V 1.310160 1.925461
59 (A2')--V 1.321136 2.298637
60 (E')--V 1.371019 2.417507
61 (E')--V 1.371019 2.417507
62 (A1')--V 1.531047 2.484735
63 (E")--V 1.535646 2.455502
64 (E")--V 1.535646 2.455502
65 (A1')--V 1.638039 2.444280
66 (E')--V 1.724379 2.739133
67 (E')--V 1.724379 2.739133
68 (A2')--V 1.774028 2.978616
69 (E')--V 1.793671 2.809743
70 (E')--V 1.793671 2.809743
71 (A2")--V 1.901408 2.492385
72 (E')--V 1.929816 3.118014
73 (E')--V 1.929816 3.118014
74 (E")--V 1.998331 2.556779
75 (E")--V 1.998331 2.556779
76 (A1')--V 2.045827 3.448951
77 (E')--V 2.168728 3.662143
78 (E')--V 2.168728 3.662143
79 (E')--V 2.396446 3.959442
80 (E')--V 2.396446 3.959442
81 (E")--V 2.415753 3.286941
82 (E")--V 2.415753 3.286941
83 (A1')--V 2.470696 3.957905
84 (A2')--V 2.513395 3.847761
85 (E")--V 2.539564 3.425905
86 (E")--V 2.539564 3.425905
87 (E')--V 2.565903 3.915647
88 (E')--V 2.565903 3.915647
89 (A2")--V 2.673848 3.542787
90 (A1")--V 2.948088 3.831153
91 (E')--V 2.953064 4.679693
92 (E')--V 2.953064 4.679693
93 (A1')--V 3.033653 4.459043
94 (E')--V 3.109459 4.445785
95 (E')--V 3.109459 4.445785
96 (A2')--V 3.256176 4.936040
97 (E')--V 3.274451 4.777966
98 (E')--V 3.274451 4.777966
99 (A1')--V 3.579410 4.818099
Total kinetic energy from orbitals= 2.783547094860D+02
Leave Link 601 at Wed Nov 4 05:07:00 2020, MaxMem= 33554432 cpu: 12.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C3H3N3\LOOS\04-Nov-2020\0
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\triazine\\0,1\C,0,0.,-1.1187585
773,-0.6459155688\C,0,0.,0.,1.2918311323\C,0,0.,1.1187585773,-0.645915
5688\N,0,0.,-1.1886628919,0.6862748403\N,0,0.,1.1886628919,0.686274840
3\N,0,0.,0.,-1.3725496805\H,0,0.,2.054777691,-1.1863264528\H,0,0.,-2.0
54777691,-1.1863264528\H,0,0.,0.,2.3726529056\\Version=ES64L-G09RevD.0
1\State=1-A1'\HF=-278.7173194\MP2=-279.5678387\MP3=-279.5809125\MP4D=-
279.6026258\MP4DQ=-279.5800791\MP4SDQ=-279.5901691\CCSD=-279.5911393\C
CSD(T)=-279.6304634\RMSD=3.518e-09\PG=D03H [3C2(N1.C1H1)]\\@
The most important thing in communication is to hear what isn't being said.
-- Peter F. Drucker
Job cpu time: 0 days 6 hours 28 minutes 28.2 seconds.
File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Nov 4 05:07:01 2020.
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