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Ec/output/CCSDT/pyrazine_CCSDT.out

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Entering Gaussian System, Link 0=g09
Input=pyrazine_CCSDT.inp
Output=pyrazine_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145074/Gau-5944.inp" -scrdir="/mnt/beegfs/tmpdir/1145074/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5945.
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 17:09:51 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--------
pyrazine
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.13189 1.31511
C 0. -2.13189 1.31511
C 0. 2.13189 -1.31511
C 0. -2.13189 -1.31511
N 0. 0. 2.6662
N 0. 0. -2.6662
H 0. 3.88751 2.35234
H 0. -3.88751 2.35234
H 0. 3.88751 -2.35234
H 0. -3.88751 -2.35234
NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 17:09:51 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 1.128146 0.695926
2 6 0 0.000000 -1.128146 0.695926
3 6 0 0.000000 1.128146 -0.695926
4 6 0 0.000000 -1.128146 -0.695926
5 7 0 0.000000 0.000000 1.410893
6 7 0 0.000000 0.000000 -1.410893
7 1 0 0.000000 2.057184 1.244806
8 1 0 0.000000 -2.057184 1.244806
9 1 0 0.000000 2.057184 -1.244806
10 1 0 0.000000 -2.057184 -1.244806
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.256292 0.000000
3 C 1.391851 2.651057 0.000000
4 C 2.651057 1.391851 2.256292 0.000000
5 N 1.335624 1.335624 2.389853 2.389853 0.000000
6 N 2.389853 2.389853 1.335624 1.335624 2.821786
7 H 1.079065 3.232274 2.151639 3.729982 2.063878
8 H 3.232274 1.079065 3.729982 2.151639 2.063878
9 H 2.151639 3.729982 1.079065 3.232274 3.359277
10 H 3.729982 2.151639 3.232274 1.079065 3.359277
6 7 8 9 10
6 N 0.000000
7 H 3.359277 0.000000
8 H 3.359277 4.114368 0.000000
9 H 2.063878 2.489612 4.808970 0.000000
10 H 2.063878 4.808970 2.489612 4.114368 0.000000
Stoichiometry C4H4N2
Framework group D2H[C2"(N.N),SG(C4H4)]
Deg. of freedom 5
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.128146 0.695926
2 6 0 0.000000 -1.128146 0.695926
3 6 0 0.000000 1.128146 -0.695926
4 6 0 0.000000 -1.128146 -0.695926
5 7 0 0.000000 0.000000 1.410893
6 7 0 0.000000 0.000000 -1.410893
7 1 0 0.000000 2.057184 1.244806
8 1 0 0.000000 -2.057184 1.244806
9 1 0 0.000000 2.057184 -1.244806
10 1 0 0.000000 -2.057184 -1.244806
---------------------------------------------------------------------
Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095
Leave Link 202 at Tue Nov 3 17:09:52 2020, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 152 were deleted.
There are 23 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 18 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 23 symmetry adapted cartesian basis functions of B1U symmetry.
There are 18 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 21 symmetry adapted basis functions of AG symmetry.
There are 6 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 17 symmetry adapted basis functions of B3G symmetry.
There are 6 symmetry adapted basis functions of AU symmetry.
There are 21 symmetry adapted basis functions of B1U symmetry.
There are 17 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 209.0820443772 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 10 NActive= 10 NUniq= 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 17:09:53 2020, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 104 RedAO= T EigKep= 1.37D-03 NBF= 21 6 8 17 6 21 17 8
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8
Leave Link 302 at Tue Nov 3 17:10:21 2020, MaxMem= 33554432 cpu: 27.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 17:10:23 2020, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -262.928285299370
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U)
(AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G)
(B2G) (B1U) (B1G) (AG)
Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U)
(B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U)
(AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U)
(B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U)
(B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U)
(B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G)
(B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U)
(B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
(B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Tue Nov 3 17:10:40 2020, MaxMem= 33554432 cpu: 16.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=16939106.
IVT= 57238 IEndB= 57238 NGot= 33554432 MDV= 31523961
LenX= 31523961 LenY= 31511420
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -262.559695828847
DIIS: error= 4.43D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.559695828847 IErMin= 1 ErrMin= 4.43D-02
ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-01 BMatP= 1.88D-01
IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.461 Goal= None Shift= 0.000
GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01
Cycle 2 Pass 1 IDiag 1:
E= -262.692712731566 Delta-E= -0.133016902719 Rises=F Damp=F
DIIS: error= 9.52D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -262.692712731566 IErMin= 2 ErrMin= 9.52D-03
ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 1.88D-01
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02
Coeff-Com: 0.914D-01 0.909D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.827D-01 0.917D+00
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02
Cycle 3 Pass 1 IDiag 1:
E= -262.702098882005 Delta-E= -0.009386150439 Rises=F Damp=F
DIIS: error= 3.37D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.702098882005 IErMin= 3 ErrMin= 3.37D-03
ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-04 BMatP= 1.09D-02
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02
Coeff-Com: -0.202D-01 0.165D+00 0.855D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.195D-01 0.159D+00 0.860D+00
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03
Cycle 4 Pass 1 IDiag 1:
E= -262.702973390239 Delta-E= -0.000874508234 Rises=F Damp=F
DIIS: error= 8.22D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -262.702973390239 IErMin= 4 ErrMin= 8.22D-04
ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 8.39D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03
Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.249D-02-0.207D-01 0.224D-01 0.100D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03
Cycle 5 Pass 1 IDiag 1:
E= -262.703005808071 Delta-E= -0.000032417832 Rises=F Damp=F
DIIS: error= 2.87D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -262.703005808071 IErMin= 5 ErrMin= 2.87D-04
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 2.24D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.613D-03-0.115D-01-0.414D-01 0.848D-01 0.968D+00
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03
Cycle 6 Pass 1 IDiag 1:
E= -262.703010021743 Delta-E= -0.000004213672 Rises=F Damp=F
DIIS: error= 1.11D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.703010021743 IErMin= 6 ErrMin= 1.11D-04
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 2.37D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.479D-03-0.714D-03-0.134D-01-0.110D+00 0.320D+00 0.804D+00
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04
Cycle 7 Pass 1 IDiag 1:
E= -262.703010818903 Delta-E= -0.000000797160 Rises=F Damp=F
DIIS: error= 2.84D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -262.703010818903 IErMin= 7 ErrMin= 2.84D-05
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 6.40D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00
Coeff-Com: 0.170D+01
Coeff: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00
Coeff: 0.170D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04
Cycle 8 Pass 1 IDiag 1:
E= -262.703010942571 Delta-E= -0.000000123668 Rises=F Damp=F
DIIS: error= 3.14D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -262.703010942571 IErMin= 8 ErrMin= 3.14D-06
ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 3.79D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00
Coeff-Com: -0.509D+00 0.134D+01
Coeff: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00
Coeff: -0.509D+00 0.134D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05
Cycle 9 Pass 1 IDiag 1:
E= -262.703010944504 Delta-E= -0.000000001933 Rises=F Damp=F
DIIS: error= 6.21D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -262.703010944504 IErMin= 9 ErrMin= 6.21D-07
ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 6.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01
Coeff-Com: 0.539D-01-0.271D+00 0.123D+01
Coeff: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01
Coeff: 0.539D-01-0.271D+00 0.123D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06
Cycle 10 Pass 1 IDiag 1:
E= -262.703010944533 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 8.48D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -262.703010944533 IErMin=10 ErrMin= 8.48D-08
ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-13 BMatP= 1.34D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02
Coeff-Com: 0.485D-02 0.141D-01-0.257D+00 0.124D+01
Coeff: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02
Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-2.91D-11 OVMax= 4.77D-07
Cycle 11 Pass 1 IDiag 1:
E= -262.703010944530 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 8.18D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -262.703010944533 IErMin=11 ErrMin= 8.18D-09
ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-15 BMatP= 3.79D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03
Coeff-Com: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01
Coeff: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03
Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 2.73D-12 OVMax= 6.66D-08
SCF Done: E(RHF) = -262.703010945 A.U. after 11 cycles
NFock= 11 Conv=0.31D-08 -V/T= 2.0011
KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02
Leave Link 502 at Tue Nov 3 17:14:30 2020, MaxMem= 33554432 cpu: 229.8
(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 1.12D-04
Largest core mixing into a valence orbital is 5.55D-05
Range of M.O.s used for correlation: 7 104
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
Leave Link 801 at Tue Nov 3 17:14:36 2020, MaxMem= 33554432 cpu: 5.2
(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= 33129520
LASXX= 818407 LTotXX= 818407 LenRXX= 1666398
LTotAB= 847991 MaxLAS= 2668050 LenRXY= 0
NonZer= 2484805 LenScr= 4325376 LnRSAI= 2668050
LnScr1= 4587520 LExtra= 0 Total= 13247344
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 = 0.4280007545D-01 E2= -0.1132418773D+00
alpha-beta T2 = 0.2177146357D+00 E2= -0.6081339788D+00
beta-beta T2 = 0.4280007545D-01 E2= -0.1132418773D+00
ANorm= 0.1141628130D+01
E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03
Leave Link 804 at Tue Nov 3 17:20:15 2020, MaxMem= 33554432 cpu: 339.1
(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=16883638.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
MP4(R+Q)= 0.23758498D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.6719968D+00 conv= 1.00D-05.
RLE energy= -0.8298294095
E3= -0.19037621D-01 EUMP3= -0.26355666630D+03
E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03
E4(SDQ)= -0.63365247D-02 UMP4(SDQ)= -0.26356300282D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.82980179 E(Corr)= -263.53281273
NORM(A)= 0.11395891D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.4649922D-01 conv= 1.00D-05.
RLE energy= -0.8593316592
DE(Corr)= -0.85688749 E(CORR)= -263.55989843 Delta=-2.71D-02
NORM(A)= 0.11531239D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.6764952D-01 conv= 1.00D-05.
RLE energy= -0.8605123217
DE(Corr)= -0.85834256 E(CORR)= -263.56135350 Delta=-1.46D-03
NORM(A)= 0.11555908D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.1405971D-02 conv= 1.00D-05.
RLE energy= -0.8608924175
DE(Corr)= -0.86070616 E(CORR)= -263.56371711 Delta=-2.36D-03
NORM(A)= 0.11565906D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9131449D-02 conv= 1.00D-05.
RLE energy= -0.8610522856
DE(Corr)= -0.86098702 E(CORR)= -263.56399796 Delta=-2.81D-04
NORM(A)= 0.11568785D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.7449425D-03 conv= 1.00D-05.
RLE energy= -0.8610185338
DE(Corr)= -0.86102533 E(CORR)= -263.56403628 Delta=-3.83D-05
NORM(A)= 0.11568924D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.8028667D-03 conv= 1.00D-05.
RLE energy= -0.8610218433
DE(Corr)= -0.86102938 E(CORR)= -263.56404032 Delta=-4.05D-06
NORM(A)= 0.11568976D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.7664391D-04 conv= 1.00D-05.
RLE energy= -0.8610267690
DE(Corr)= -0.86102726 E(CORR)= -263.56403820 Delta= 2.12D-06
NORM(A)= 0.11569002D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7365335D-04 conv= 1.00D-05.
RLE energy= -0.8610276681
DE(Corr)= -0.86102784 E(CORR)= -263.56403878 Delta=-5.78D-07
NORM(A)= 0.11569007D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.9350071D-05 conv= 1.00D-05.
RLE energy= -0.8610282536
DE(Corr)= -0.86102816 E(CORR)= -263.56403910 Delta=-3.23D-07
NORM(A)= 0.11569013D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.5968100D-05 conv= 1.00D-05.
RLE energy= -0.8610284317
DE(Corr)= -0.86102836 E(CORR)= -263.56403930 Delta=-2.01D-07
NORM(A)= 0.11569015D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.9476410D-06 conv= 1.00D-05.
RLE energy= -0.8610285026
DE(Corr)= -0.86102846 E(CORR)= -263.56403941 Delta=-1.02D-07
NORM(A)= 0.11569016D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.8725695D-06 conv= 1.00D-05.
RLE energy= -0.8610285162
DE(Corr)= -0.86102851 E(CORR)= -263.56403945 Delta=-4.40D-08
NORM(A)= 0.11569017D+01
CI/CC converged in 13 iterations to DelEn=-4.40D-08 Conv= 1.00D-07 ErrA1= 4.87D-06 Conv= 1.00D-05
Largest amplitude= 9.36D-02
IPart= 1 IA= 6 11.75% done.
IPart= 1 IA= 10 20.63% done.
IPart= 1 IA= 15 31.06% done.
IPart= 1 IA= 20 40.76% done.
IPart= 1 IA= 26 51.43% done.
IPart= 1 IA= 32 61.03% done.
IPart= 1 IA= 39 70.91% done.
IPart= 1 IA= 47 80.43% done.
IPart= 1 IA= 58 90.45% done.
Time for triples= 1534.53 seconds.
T4(CCSD)= -0.39401872D-01
T5(CCSD)= 0.10095258D-02
CCSD(T)= -0.26360243180D+03
Discarding MO integrals.
Leave Link 913 at Tue Nov 3 19:11:57 2020, MaxMem= 33554432 cpu: 6701.4
(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 (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U)
(AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G)
(B1U) (B2G) (AG) (B1G)
Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U)
(B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U)
(B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G)
(B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U)
(B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU)
(B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U)
(B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U)
(B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
(B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593
Alpha occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249
Alpha occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892
Alpha occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920
Alpha occ. eigenvalues -- -0.35778
Alpha virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242
Alpha virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910
Alpha virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085
Alpha virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989
Alpha virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124
Alpha virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381
Alpha virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680
Alpha virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985
Alpha virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194
Alpha virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223
Alpha virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577
Alpha virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921
Alpha virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814
Alpha virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877
Alpha virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629
Alpha virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414
Alpha virt. eigenvalues -- 3.23599 3.32525 3.77329
Molecular Orbital Coefficients:
1 2 3 4 5
(B1U)--O (AG)--O (B2U)--O (AG)--O (B1U)--O
Eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593
1 1 C 1S 0.00006 0.00006 0.49855 0.49852 0.49867
2 2S 0.00014 -0.00003 0.00892 0.00878 0.00908
3 3S 0.00390 0.00140 -0.00187 -0.00181 -0.00115
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00004 0.00007 -0.00023 -0.00029 -0.00026
6 4PZ -0.00008 0.00008 0.00011 0.00027 0.00012
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00273 -0.00080 0.00032 -0.00074 -0.00213
9 5PZ -0.00077 0.00014 0.00066 -0.00013 -0.00013
10 6D 0 0.00011 0.00003 0.00009 0.00001 0.00032
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00053 0.00029 -0.00005 -0.00009 -0.00010
13 6D+2 0.00020 0.00010 -0.00012 -0.00032 -0.00059
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00006 0.00006 -0.49855 0.49852 0.49867
16 2S 0.00014 -0.00003 -0.00892 0.00878 0.00908
17 3S 0.00390 0.00140 0.00187 -0.00181 -0.00115
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00004 -0.00007 -0.00023 0.00029 0.00026
20 4PZ -0.00008 0.00008 -0.00011 0.00027 0.00012
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00273 0.00080 0.00032 0.00074 0.00213
23 5PZ -0.00077 0.00014 -0.00066 -0.00013 -0.00013
24 6D 0 0.00011 0.00003 -0.00009 0.00001 0.00032
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00053 -0.00029 -0.00005 0.00009 0.00010
27 6D+2 0.00020 0.00010 0.00012 -0.00032 -0.00059
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00006 0.00006 0.49855 0.49852 -0.49867
30 2S -0.00014 -0.00003 0.00892 0.00878 -0.00908
31 3S -0.00390 0.00140 -0.00187 -0.00181 0.00115
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00004 0.00007 -0.00023 -0.00029 0.00026
34 4PZ -0.00008 -0.00008 -0.00011 -0.00027 0.00012
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00273 -0.00080 0.00032 -0.00074 0.00213
37 5PZ -0.00077 -0.00014 -0.00066 0.00013 -0.00013
38 6D 0 -0.00011 0.00003 0.00009 0.00001 -0.00032
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00053 -0.00029 0.00005 0.00009 -0.00010
41 6D+2 -0.00020 0.00010 -0.00012 -0.00032 0.00059
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00006 0.00006 -0.49855 0.49852 -0.49867
44 2S -0.00014 -0.00003 -0.00892 0.00878 -0.00908
45 3S -0.00390 0.00140 0.00187 -0.00181 0.00115
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00004 -0.00007 -0.00023 0.00029 -0.00026
48 4PZ -0.00008 -0.00008 0.00011 -0.00027 0.00012
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00273 0.00080 0.00032 0.00074 -0.00213
51 5PZ -0.00077 -0.00014 0.00066 0.00013 -0.00013
52 6D 0 -0.00011 0.00003 -0.00009 0.00001 -0.00032
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00053 0.00029 0.00005 -0.00009 0.00010
55 6D+2 -0.00020 0.00010 0.00012 -0.00032 0.00059
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.70525 0.70520 0.00000 -0.00024 -0.00021
58 2S 0.01248 0.01191 0.00000 0.00047 0.00079
59 3S -0.00829 -0.00556 0.00000 -0.00178 -0.00412
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00014 0.00000 0.00000
62 4PZ -0.00159 -0.00151 0.00000 -0.00006 -0.00001
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000
65 5PZ 0.00258 0.00176 0.00000 0.00106 0.00165
66 6D 0 0.00003 0.00003 0.00000 -0.00007 -0.00011
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
69 6D+2 -0.00027 -0.00024 0.00000 0.00033 0.00043
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.70525 0.70520 0.00000 -0.00024 0.00021
72 2S -0.01248 0.01191 0.00000 0.00047 -0.00079
73 3S 0.00829 -0.00556 0.00000 -0.00178 0.00412
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00014 0.00000 0.00000
76 4PZ -0.00159 0.00151 0.00000 0.00006 -0.00001
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000
79 5PZ 0.00258 -0.00176 0.00000 -0.00106 0.00165
80 6D 0 -0.00003 0.00003 0.00000 -0.00007 0.00011
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00007 0.00000 0.00000
83 6D+2 0.00027 -0.00024 0.00000 0.00033 -0.00043
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00002 -0.00013 -0.00029 -0.00012 -0.00009
86 2S 0.00067 0.00016 0.00036 0.00094 0.00109
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00019 0.00010 0.00016 0.00019 0.00033
89 3PZ -0.00007 -0.00006 -0.00001 0.00002 0.00016
90 8 H 1S -0.00002 -0.00013 0.00029 -0.00012 -0.00009
91 2S 0.00067 0.00016 -0.00036 0.00094 0.00109
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00019 -0.00010 0.00016 -0.00019 -0.00033
94 3PZ -0.00007 -0.00006 0.00001 0.00002 0.00016
95 9 H 1S 0.00002 -0.00013 -0.00029 -0.00012 0.00009
96 2S -0.00067 0.00016 0.00036 0.00094 -0.00109
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00019 0.00010 0.00016 0.00019 -0.00033
99 3PZ -0.00007 0.00006 0.00001 -0.00002 0.00016
100 10 H 1S 0.00002 -0.00013 0.00029 -0.00012 0.00009
101 2S -0.00067 0.00016 -0.00036 0.00094 -0.00109
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00019 -0.00010 0.00016 -0.00019 0.00033
104 3PZ -0.00007 0.00006 -0.00001 -0.00002 0.00016
6 7 8 9 10
(B3G)--O (AG)--O (B1U)--O (B2U)--O (AG)--O
Eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249
1 1 C 1S 0.49873 -0.07564 -0.05595 -0.10849 0.06816
2 2S 0.00935 0.15164 0.10810 0.21829 -0.14133
3 3S -0.00558 0.05786 0.04344 0.12743 -0.10454
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00018 -0.07741 -0.08073 -0.00172 -0.11295
6 4PZ 0.00011 -0.00447 0.07120 -0.05452 0.15772
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00020 -0.00555 -0.00127 -0.01277 -0.02812
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85 7 H 1S -0.00028 0.03079 0.03045 0.09075 -0.08662
86 2S 0.00004 -0.00058 -0.00069 0.01484 -0.00811
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00032 -0.00607 -0.00735 -0.01042 0.00734
89 3PZ 0.00004 -0.00192 0.00038 -0.00809 0.00891
90 8 H 1S 0.00028 0.03079 0.03045 -0.09075 -0.08662
91 2S -0.00004 -0.00058 -0.00069 -0.01484 -0.00811
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00032 0.00607 0.00735 -0.01042 -0.00734
94 3PZ -0.00004 -0.00192 0.00038 0.00809 0.00891
95 9 H 1S 0.00028 0.03079 -0.03045 0.09075 -0.08662
96 2S -0.00004 -0.00058 0.00069 0.01484 -0.00811
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00032 -0.00607 0.00735 -0.01042 0.00734
99 3PZ 0.00004 0.00192 0.00038 0.00809 -0.00891
100 10 H 1S -0.00028 0.03079 -0.03045 -0.09075 -0.08662
101 2S 0.00004 -0.00058 0.00069 -0.01484 -0.00811
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
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104 3PZ -0.00004 0.00192 0.00038 -0.00809 -0.00891
11 12 13 14 15
(B3G)--O (AG)--O (B2U)--O (B1U)--O (B2U)--O
Eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892
1 1 C 1S -0.08278 -0.00571 0.00578 -0.04970 0.01550
2 2S 0.17082 0.00517 -0.00977 0.10692 -0.04247
3 3S 0.16589 0.02591 -0.02279 0.09975 -0.04366
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.02488 0.15236 -0.14027 0.17213 0.19766
6 4PZ 0.11936 0.15567 0.23569 0.07056 0.17600
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.02433 0.04972 -0.04066 0.06117 0.08772
9 5PZ -0.01631 0.04755 0.06078 0.02473 0.05640
10 6D 0 -0.00159 -0.00014 -0.00708 -0.00070 -0.01248
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13 6D+2 -0.00749 0.00460 -0.00615 0.00369 -0.00597
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16 2S -0.17082 0.00517 0.00977 0.10692 0.04247
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20 4PZ -0.11936 0.15567 -0.23569 0.07056 -0.17600
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23 5PZ 0.01631 0.04755 -0.06078 0.02473 -0.05640
24 6D 0 0.00159 -0.00014 0.00708 -0.00070 0.01248
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28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.08278 -0.00571 0.00578 0.04970 0.01550
30 2S -0.17082 0.00517 -0.00977 -0.10692 -0.04247
31 3S -0.16589 0.02591 -0.02279 -0.09975 -0.04366
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.02488 0.15236 -0.14027 -0.17213 0.19766
34 4PZ 0.11936 -0.15567 -0.23569 0.07056 -0.17600
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36 5PY 0.02433 0.04972 -0.04066 -0.06117 0.08772
37 5PZ -0.01631 -0.04755 -0.06078 0.02473 -0.05640
38 6D 0 0.00159 -0.00014 -0.00708 0.00070 -0.01248
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41 6D+2 0.00749 0.00460 -0.00615 -0.00369 -0.00597
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.08278 -0.00571 -0.00578 0.04970 -0.01550
44 2S 0.17082 0.00517 0.00977 -0.10692 0.04247
45 3S 0.16589 0.02591 0.02279 -0.09975 0.04366
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.02488 -0.15236 -0.14027 0.17213 0.19766
48 4PZ -0.11936 -0.15567 0.23569 0.07056 0.17600
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.02433 -0.04972 -0.04066 0.06117 0.08772
51 5PZ 0.01631 -0.04755 0.06078 0.02473 0.05640
52 6D 0 -0.00159 -0.00014 0.00708 0.00070 0.01248
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.01158 -0.00652 0.01045 -0.02080 -0.00362
55 6D+2 -0.00749 0.00460 0.00615 -0.00369 0.00597
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58 2S 0.00000 0.07264 0.00000 -0.08422 0.00000
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61 4PY 0.23548 0.00000 0.28367 0.00000 -0.07876
62 4PZ 0.00000 0.16913 0.00000 0.06161 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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65 5PZ 0.00000 0.09424 0.00000 0.02277 0.00000
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71 6 N 1S 0.00000 -0.03237 0.00000 -0.03845 0.00000
72 2S 0.00000 0.07264 0.00000 0.08422 0.00000
73 3S 0.00000 0.10999 0.00000 0.09489 0.00000
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75 4PY -0.23548 0.00000 0.28367 0.00000 -0.07876
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83 6D+2 0.00000 -0.00487 0.00000 0.00695 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.11908 0.15735 -0.00926 0.21706 0.19386
86 2S 0.03008 0.03691 0.00132 0.05960 0.06256
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.01286 -0.01247 -0.00063 -0.01399 -0.01218
89 3PZ -0.00538 -0.00732 0.00435 -0.01165 -0.00479
90 8 H 1S -0.11908 0.15735 0.00926 0.21706 -0.19386
91 2S -0.03008 0.03691 -0.00132 0.05960 -0.06256
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01286 0.01247 -0.00063 0.01399 -0.01218
94 3PZ 0.00538 -0.00732 -0.00435 -0.01165 0.00479
95 9 H 1S -0.11908 0.15735 -0.00926 -0.21706 0.19386
96 2S -0.03008 0.03691 0.00132 -0.05960 0.06256
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.01286 -0.01247 -0.00063 0.01399 -0.01218
99 3PZ -0.00538 0.00732 -0.00435 -0.01165 0.00479
100 10 H 1S 0.11908 0.15735 0.00926 -0.21706 -0.19386
101 2S 0.03008 0.03691 -0.00132 -0.05960 -0.06256
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.01286 0.01247 -0.00063 -0.01399 -0.01218
104 3PZ 0.00538 0.00732 0.00435 -0.01165 -0.00479
16 17 18 19 20
(B3U)--O (B3G)--O (B1U)--O (B2G)--O (AG)--O
Eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920
1 1 C 1S 0.00000 0.00858 0.03724 0.00000 0.00048
2 2S 0.00000 -0.01062 -0.08547 0.00000 -0.00768
3 3S 0.00000 -0.02734 -0.08003 0.00000 0.04802
4 4PX 0.20756 0.00000 0.00000 0.15407 0.00000
5 4PY 0.00000 -0.22900 0.07202 0.00000 0.03173
6 4PZ 0.00000 0.00630 -0.01128 0.00000 -0.20879
7 5PX 0.11757 0.00000 0.00000 0.12548 0.00000
8 5PY 0.00000 -0.09272 -0.04178 0.00000 -0.02062
9 5PZ 0.00000 0.00552 0.04016 0.00000 -0.06734
10 6D 0 0.00000 0.00736 0.02120 0.00000 0.02410
11 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000
12 6D-1 0.00000 -0.03481 -0.00838 0.00000 -0.01076
13 6D+2 0.00000 0.00090 0.01383 0.00000 0.01584
14 6D-2 -0.01886 0.00000 0.00000 -0.02425 0.00000
15 2 C 1S 0.00000 -0.00858 0.03724 0.00000 0.00048
16 2S 0.00000 0.01062 -0.08547 0.00000 -0.00768
17 3S 0.00000 0.02734 -0.08003 0.00000 0.04802
18 4PX 0.20756 0.00000 0.00000 0.15407 0.00000
19 4PY 0.00000 -0.22900 -0.07202 0.00000 -0.03173
20 4PZ 0.00000 -0.00630 -0.01128 0.00000 -0.20879
21 5PX 0.11757 0.00000 0.00000 0.12548 0.00000
22 5PY 0.00000 -0.09272 0.04178 0.00000 0.02062
23 5PZ 0.00000 -0.00552 0.04016 0.00000 -0.06734
24 6D 0 0.00000 -0.00736 0.02120 0.00000 0.02410
25 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000
26 6D-1 0.00000 -0.03481 0.00838 0.00000 0.01076
27 6D+2 0.00000 -0.00090 0.01383 0.00000 0.01584
28 6D-2 0.01886 0.00000 0.00000 0.02425 0.00000
29 3 C 1S 0.00000 -0.00858 -0.03724 0.00000 0.00048
30 2S 0.00000 0.01062 0.08547 0.00000 -0.00768
31 3S 0.00000 0.02734 0.08003 0.00000 0.04802
32 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000
33 4PY 0.00000 0.22900 -0.07202 0.00000 0.03173
34 4PZ 0.00000 0.00630 -0.01128 0.00000 0.20879
35 5PX 0.11757 0.00000 0.00000 -0.12548 0.00000
36 5PY 0.00000 0.09272 0.04178 0.00000 -0.02062
37 5PZ 0.00000 0.00552 0.04016 0.00000 0.06734
38 6D 0 0.00000 -0.00736 -0.02120 0.00000 0.02410
39 6D+1 0.00582 0.00000 0.00000 0.01937 0.00000
40 6D-1 0.00000 -0.03481 -0.00838 0.00000 0.01076
41 6D+2 0.00000 -0.00090 -0.01383 0.00000 0.01584
42 6D-2 -0.01886 0.00000 0.00000 0.02425 0.00000
43 4 C 1S 0.00000 0.00858 -0.03724 0.00000 0.00048
44 2S 0.00000 -0.01062 0.08547 0.00000 -0.00768
45 3S 0.00000 -0.02734 0.08003 0.00000 0.04802
46 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000
47 4PY 0.00000 0.22900 0.07202 0.00000 -0.03173
48 4PZ 0.00000 -0.00630 -0.01128 0.00000 0.20879
49 5PX 0.11757 0.00000 0.00000 -0.12548 0.00000
50 5PY 0.00000 0.09272 -0.04178 0.00000 0.02062
51 5PZ 0.00000 -0.00552 0.04016 0.00000 0.06734
52 6D 0 0.00000 0.00736 -0.02120 0.00000 0.02410
53 6D+1 0.00582 0.00000 0.00000 0.01937 0.00000
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58 2S 0.00000 0.00000 0.13315 0.00000 0.09728
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65 5PZ 0.00000 0.00000 0.29489 0.00000 0.29505
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67 6D+1 -0.02102 0.00000 0.00000 -0.02238 0.00000
68 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00637 0.00000 0.01099
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 2S 0.00000 0.00000 -0.13315 0.00000 0.09728
73 3S 0.00000 0.00000 -0.14403 0.00000 0.15503
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75 4PY 0.00000 -0.23810 0.00000 0.00000 0.00000
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79 5PZ 0.00000 0.00000 0.29489 0.00000 -0.29505
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82 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000
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85 7 H 1S 0.00000 -0.19743 -0.02033 0.00000 -0.11380
86 2S 0.00000 -0.08275 0.00910 0.00000 -0.05656
87 3PX 0.00680 0.00000 0.00000 0.00515 0.00000
88 3PY 0.00000 0.00777 0.00223 0.00000 0.00673
89 3PZ 0.00000 0.00887 -0.00297 0.00000 -0.00397
90 8 H 1S 0.00000 0.19743 -0.02033 0.00000 -0.11380
91 2S 0.00000 0.08275 0.00910 0.00000 -0.05656
92 3PX 0.00680 0.00000 0.00000 0.00515 0.00000
93 3PY 0.00000 0.00777 -0.00223 0.00000 -0.00673
94 3PZ 0.00000 -0.00887 -0.00297 0.00000 -0.00397
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96 2S 0.00000 0.08275 -0.00910 0.00000 -0.05656
97 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000
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101 2S 0.00000 -0.08275 -0.00910 0.00000 -0.05656
102 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000
103 3PY 0.00000 -0.00777 0.00223 0.00000 -0.00673
104 3PZ 0.00000 -0.00887 -0.00297 0.00000 0.00397
21 22 23 24 25
(B1G)--O (B3U)--V (AU)--V (AG)--V (B2U)--V
Eigenvalues -- -0.35778 0.09274 0.12167 0.19575 0.20894
1 1 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636
2 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484
3 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531
4 4PX 0.28744 -0.16875 0.28626 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819
6 4PZ 0.00000 0.00000 0.00000 -0.08366 -0.06361
7 5PX 0.22528 -0.23906 0.50604 0.00000 0.00000
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19 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819
20 4PZ 0.00000 0.00000 0.00000 -0.08366 0.06361
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22 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429
23 5PZ 0.00000 0.00000 0.00000 -0.26603 0.37134
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27 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891
28 6D-2 -0.00374 0.02483 -0.00383 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636
30 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484
31 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531
32 4PX 0.28744 -0.16875 -0.28626 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819
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37 5PZ 0.00000 0.00000 0.00000 0.26603 0.37134
38 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017
39 6D+1 0.01890 -0.03157 0.02448 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00054 0.00290
41 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891
42 6D-2 -0.00374 -0.02483 0.00383 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.04315 -0.02636
44 2S 0.00000 0.00000 0.00000 -0.04543 0.02484
45 3S 0.00000 0.00000 0.00000 -0.76403 0.80531
46 4PX -0.28744 -0.16875 0.28626 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819
48 4PZ 0.00000 0.00000 0.00000 0.08366 -0.06361
49 5PX -0.22528 -0.23906 0.50604 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429
51 5PZ 0.00000 0.00000 0.00000 0.26603 -0.37134
52 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017
53 6D+1 -0.01890 -0.03157 -0.02448 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 -0.00054 0.00290
55 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891
56 6D-2 -0.00374 0.02483 0.00383 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000
58 2S 0.00000 0.00000 0.00000 -0.00241 0.00000
59 3S 0.00000 0.00000 0.00000 0.00301 0.00000
60 4PX 0.00000 0.33256 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678
62 4PZ 0.00000 0.00000 0.00000 0.02525 0.00000
63 5PX 0.00000 0.46739 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 0.10722
65 5PZ 0.00000 0.00000 0.00000 0.13007 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000
67 6D+1 0.00000 -0.00469 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00517
69 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000
70 6D-2 0.02310 0.00000 0.03020 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000
72 2S 0.00000 0.00000 0.00000 -0.00241 0.00000
73 3S 0.00000 0.00000 0.00000 0.00301 0.00000
74 4PX 0.00000 0.33256 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678
76 4PZ 0.00000 0.00000 0.00000 -0.02525 0.00000
77 5PX 0.00000 0.46739 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.10722
79 5PZ 0.00000 0.00000 0.00000 -0.13007 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000
81 6D+1 0.00000 0.00469 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00517
83 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000
84 6D-2 0.02310 0.00000 -0.03020 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762
86 2S 0.00000 0.00000 0.00000 1.03144 1.17239
87 3PX 0.01013 -0.00953 0.01501 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573
89 3PZ 0.00000 0.00000 0.00000 -0.00818 -0.00780
90 8 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762
91 2S 0.00000 0.00000 0.00000 1.03144 -1.17239
92 3PX -0.01013 -0.00953 -0.01501 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573
94 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00780
95 9 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762
96 2S 0.00000 0.00000 0.00000 1.03144 1.17239
97 3PX 0.01013 -0.00953 -0.01501 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573
99 3PZ 0.00000 0.00000 0.00000 0.00818 0.00780
100 10 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762
101 2S 0.00000 0.00000 0.00000 1.03144 -1.17239
102 3PX -0.01013 -0.00953 0.01501 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573
104 3PZ 0.00000 0.00000 0.00000 0.00818 -0.00780
26 27 28 29 30
(B1U)--V (B3G)--V (B2G)--V (AG)--V (B2U)--V
Eigenvalues -- 0.24242 0.24715 0.33067 0.33207 0.43413
1 1 C 1S 0.04277 0.04273 0.00000 0.02593 -0.02546
2 2S -0.06295 -0.08090 0.00000 0.00499 0.01533
3 3S -0.42365 -0.52631 0.00000 -0.83836 1.33963
4 4PX 0.00000 0.00000 0.23327 0.00000 0.00000
5 4PY -0.08697 -0.08547 0.00000 0.06766 -0.05532
6 4PZ -0.05399 -0.02219 0.00000 -0.04294 -0.03472
7 5PX 0.00000 0.00000 0.65394 0.00000 0.00000
8 5PY -0.83325 -1.05655 0.00000 0.55823 -0.75794
9 5PZ -0.44424 -0.25067 0.00000 -0.48204 0.84235
10 6D 0 0.00416 0.01662 0.00000 0.00162 0.00650
11 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
12 6D-1 -0.01537 -0.01630 0.00000 -0.01211 0.02217
13 6D+2 -0.00645 -0.00005 0.00000 -0.00509 -0.01362
14 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000
15 2 C 1S 0.04277 -0.04273 0.00000 0.02593 0.02546
16 2S -0.06295 0.08090 0.00000 0.00499 -0.01533
17 3S -0.42365 0.52631 0.00000 -0.83836 -1.33963
18 4PX 0.00000 0.00000 0.23327 0.00000 0.00000
19 4PY 0.08697 -0.08547 0.00000 -0.06766 -0.05532
20 4PZ -0.05399 0.02219 0.00000 -0.04294 0.03472
21 5PX 0.00000 0.00000 0.65394 0.00000 0.00000
22 5PY 0.83325 -1.05655 0.00000 -0.55823 -0.75794
23 5PZ -0.44424 0.25067 0.00000 -0.48204 -0.84235
24 6D 0 0.00416 -0.01662 0.00000 0.00162 -0.00650
25 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
26 6D-1 0.01537 -0.01630 0.00000 0.01211 0.02217
27 6D+2 -0.00645 0.00005 0.00000 -0.00509 0.01362
28 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000
29 3 C 1S -0.04277 -0.04273 0.00000 0.02593 -0.02546
30 2S 0.06295 0.08090 0.00000 0.00499 0.01533
31 3S 0.42365 0.52631 0.00000 -0.83836 1.33963
32 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000
33 4PY 0.08697 0.08547 0.00000 0.06766 -0.05532
34 4PZ -0.05399 -0.02219 0.00000 0.04294 0.03472
35 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000
36 5PY 0.83325 1.05655 0.00000 0.55823 -0.75794
37 5PZ -0.44424 -0.25067 0.00000 0.48204 -0.84235
38 6D 0 -0.00416 -0.01662 0.00000 0.00162 0.00650
39 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
40 6D-1 -0.01537 -0.01630 0.00000 0.01211 -0.02217
41 6D+2 0.00645 0.00005 0.00000 -0.00509 -0.01362
42 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000
43 4 C 1S -0.04277 0.04273 0.00000 0.02593 0.02546
44 2S 0.06295 -0.08090 0.00000 0.00499 -0.01533
45 3S 0.42365 -0.52631 0.00000 -0.83836 -1.33963
46 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000
47 4PY -0.08697 0.08547 0.00000 -0.06766 -0.05532
48 4PZ -0.05399 0.02219 0.00000 0.04294 -0.03472
49 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000
50 5PY -0.83325 1.05655 0.00000 -0.55823 -0.75794
51 5PZ -0.44424 0.25067 0.00000 0.48204 0.84235
52 6D 0 -0.00416 0.01662 0.00000 0.00162 -0.00650
53 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
54 6D-1 0.01537 -0.01630 0.00000 -0.01211 -0.02217
55 6D+2 0.00645 -0.00005 0.00000 -0.00509 0.01362
56 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000
57 5 N 1S 0.00098 0.00000 0.00000 -0.09575 0.00000
58 2S 0.05466 0.00000 0.00000 0.08712 0.00000
59 3S -0.48121 0.00000 0.00000 1.74010 0.00000
60 4PX 0.00000 0.00000 -0.27565 0.00000 0.00000
61 4PY 0.00000 0.04690 0.00000 0.00000 -0.23481
62 4PZ -0.06000 0.00000 0.00000 -0.10231 0.00000
63 5PX 0.00000 0.00000 -0.55014 0.00000 0.00000
64 5PY 0.00000 -0.10109 0.00000 0.00000 -1.18704
65 5PZ 0.17569 0.00000 0.00000 -0.49445 0.00000
66 6D 0 0.00633 0.00000 0.00000 0.00538 0.00000
67 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000
68 6D-1 0.00000 0.01203 0.00000 0.00000 0.02847
69 6D+2 0.01077 0.00000 0.00000 -0.01726 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00098 0.00000 0.00000 -0.09575 0.00000
72 2S -0.05466 0.00000 0.00000 0.08712 0.00000
73 3S 0.48121 0.00000 0.00000 1.74010 0.00000
74 4PX 0.00000 0.00000 0.27565 0.00000 0.00000
75 4PY 0.00000 -0.04690 0.00000 0.00000 -0.23481
76 4PZ -0.06000 0.00000 0.00000 0.10231 0.00000
77 5PX 0.00000 0.00000 0.55014 0.00000 0.00000
78 5PY 0.00000 0.10109 0.00000 0.00000 -1.18704
79 5PZ 0.17569 0.00000 0.00000 0.49445 0.00000
80 6D 0 -0.00633 0.00000 0.00000 0.00538 0.00000
81 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000
82 6D-1 0.00000 0.01203 0.00000 0.00000 -0.02847
83 6D+2 -0.01077 0.00000 0.00000 -0.01726 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.02410 0.01150 0.00000 -0.01225 0.09082
86 2S 1.38063 1.43171 0.00000 0.02120 -0.03864
87 3PX 0.00000 0.00000 0.02224 0.00000 0.00000
88 3PY -0.01034 -0.01184 0.00000 0.00279 0.00853
89 3PZ -0.00500 -0.00905 0.00000 -0.01685 0.02125
90 8 H 1S 0.02410 -0.01150 0.00000 -0.01225 -0.09082
91 2S 1.38063 -1.43171 0.00000 0.02120 0.03864
92 3PX 0.00000 0.00000 0.02224 0.00000 0.00000
93 3PY 0.01034 -0.01184 0.00000 -0.00279 0.00853
94 3PZ -0.00500 0.00905 0.00000 -0.01685 -0.02125
95 9 H 1S -0.02410 -0.01150 0.00000 -0.01225 0.09082
96 2S -1.38063 -1.43171 0.00000 0.02120 -0.03864
97 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000
98 3PY 0.01034 0.01184 0.00000 0.00279 0.00853
99 3PZ -0.00500 -0.00905 0.00000 0.01685 -0.02125
100 10 H 1S -0.02410 0.01150 0.00000 -0.01225 -0.09082
101 2S -1.38063 1.43171 0.00000 0.02120 0.03864
102 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000
103 3PY -0.01034 0.01184 0.00000 -0.00279 0.00853
104 3PZ -0.00500 0.00905 0.00000 0.01685 0.02125
31 32 33 34 35
(B1U)--V (B3G)--V (B1U)--V (B3G)--V (AG)--V
Eigenvalues -- 0.45910 0.46370 0.57855 0.60784 0.63275
1 1 C 1S 0.02334 0.06936 -0.08007 0.07100 0.02149
2 2S -0.02475 -0.07413 -0.05342 -0.07933 0.20768
3 3S 0.13035 -2.21839 3.33607 -1.17234 -0.30963
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.05530 0.10240 0.11039 0.03206 -0.03881
6 4PZ -0.07922 0.10469 -0.24547 0.10208 -0.21442
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 1.22501 0.07848 -1.30689 2.05638 0.08736
9 5PZ -1.23916 2.50506 -1.94157 -1.31105 0.14702
10 6D 0 0.02111 -0.00062 -0.03766 0.05512 0.03996
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02400 -0.01539 -0.02136 0.03327 0.12156
13 6D+2 -0.00026 -0.00175 -0.02187 -0.01366 -0.11828
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.02334 -0.06936 -0.08007 -0.07100 0.02149
16 2S -0.02475 0.07413 -0.05342 0.07933 0.20768
17 3S 0.13035 2.21839 3.33607 1.17234 -0.30963
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.05530 0.10240 -0.11039 0.03206 0.03881
20 4PZ -0.07922 -0.10469 -0.24547 -0.10208 -0.21442
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -1.22501 0.07848 1.30689 2.05638 -0.08736
23 5PZ -1.23916 -2.50506 -1.94157 1.31105 0.14702
24 6D 0 0.02111 0.00062 -0.03766 -0.05512 0.03996
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.02400 -0.01539 0.02136 0.03327 -0.12156
27 6D+2 -0.00026 0.00175 -0.02187 0.01366 -0.11828
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02334 -0.06936 0.08007 -0.07100 0.02149
30 2S 0.02475 0.07413 0.05342 0.07933 0.20768
31 3S -0.13035 2.21839 -3.33607 1.17234 -0.30963
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.05530 -0.10240 -0.11039 -0.03206 -0.03881
34 4PZ -0.07922 0.10469 -0.24547 0.10208 0.21442
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.22501 -0.07848 1.30689 -2.05638 0.08736
37 5PZ -1.23916 2.50506 -1.94157 -1.31105 -0.14702
38 6D 0 -0.02111 0.00062 0.03766 -0.05512 0.03996
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.02400 -0.01539 -0.02136 0.03327 -0.12156
41 6D+2 0.00026 0.00175 0.02187 0.01366 -0.11828
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02334 0.06936 0.08007 0.07100 0.02149
44 2S 0.02475 -0.07413 0.05342 -0.07933 0.20768
45 3S -0.13035 -2.21839 -3.33607 -1.17234 -0.30963
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.05530 -0.10240 0.11039 -0.03206 0.03881
48 4PZ -0.07922 -0.10469 -0.24547 -0.10208 0.21442
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 1.22501 -0.07848 -1.30689 -2.05638 -0.08736
51 5PZ -1.23916 -2.50506 -1.94157 1.31105 -0.14702
52 6D 0 -0.02111 -0.00062 0.03766 0.05512 0.03996
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.02400 -0.01539 0.02136 0.03327 0.12156
55 6D+2 0.00026 -0.00175 0.02187 -0.01366 -0.11828
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.09979 0.00000 0.03099 0.00000 -0.02588
58 2S 0.06621 0.00000 0.02954 0.00000 0.03622
59 3S 2.51943 0.00000 -1.50799 0.00000 0.40612
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.02708 0.00000 0.26164 0.00000
62 4PZ 0.03724 0.00000 0.08211 0.00000 0.08576
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.44807 0.00000 1.77688 0.00000
65 5PZ -0.40067 0.00000 1.00078 0.00000 -0.21409
66 6D 0 0.01183 0.00000 -0.00318 0.00000 0.03767
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.05020 0.00000 -0.02561 0.00000
69 6D+2 -0.01636 0.00000 0.06195 0.00000 -0.01627
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.09979 0.00000 -0.03099 0.00000 -0.02588
72 2S -0.06621 0.00000 -0.02954 0.00000 0.03622
73 3S -2.51943 0.00000 1.50799 0.00000 0.40612
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.02708 0.00000 -0.26164 0.00000
76 4PZ 0.03724 0.00000 0.08211 0.00000 -0.08576
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.44807 0.00000 -1.77688 0.00000
79 5PZ -0.40067 0.00000 1.00078 0.00000 0.21409
80 6D 0 -0.01183 0.00000 0.00318 0.00000 0.03767
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.05020 0.00000 -0.02561 0.00000
83 6D+2 0.01636 0.00000 -0.06195 0.00000 -0.01627
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.12038 -0.00474 -0.06942 0.18721 0.38432
86 2S -0.04711 -0.79765 0.73981 -0.33774 -0.26372
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.01218 0.00140 0.01152 0.01427 0.07389
89 3PZ 0.00416 -0.00420 -0.03223 0.03526 0.05583
90 8 H 1S 0.12038 0.00474 -0.06942 -0.18721 0.38432
91 2S -0.04711 0.79765 0.73981 0.33774 -0.26372
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01218 0.00140 -0.01152 0.01427 -0.07389
94 3PZ 0.00416 0.00420 -0.03223 -0.03526 0.05583
95 9 H 1S -0.12038 0.00474 0.06942 -0.18721 0.38432
96 2S 0.04711 0.79765 -0.73981 0.33774 -0.26372
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.01218 -0.00140 -0.01152 -0.01427 0.07389
99 3PZ 0.00416 -0.00420 -0.03223 0.03526 -0.05583
100 10 H 1S -0.12038 -0.00474 0.06942 0.18721 0.38432
101 2S 0.04711 -0.79765 -0.73981 -0.33774 -0.26372
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.01218 -0.00140 0.01152 -0.01427 -0.07389
104 3PZ 0.00416 0.00420 -0.03223 -0.03526 -0.05583
36 37 38 39 40
(B2U)--V (B3U)--V (B2U)--V (B1G)--V (AG)--V
Eigenvalues -- 0.64085 0.65510 0.70075 0.70309 0.70971
1 1 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369
2 2S -0.16523 0.00000 -0.26400 0.00000 0.46791
3 3S 0.45057 0.00000 0.68336 0.00000 -0.33757
4 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000
5 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090
6 4PZ -0.17823 0.00000 0.32429 0.00000 -0.14332
7 5PX 0.00000 -0.44071 0.00000 0.50547 0.00000
8 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848
9 5PZ 0.46037 0.00000 -0.17992 0.00000 0.40377
10 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070
11 6D+1 0.00000 -0.05850 0.00000 0.07449 0.00000
12 6D-1 -0.12992 0.00000 -0.03055 0.00000 -0.06842
13 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016
14 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000
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26 6D-1 -0.12992 0.00000 -0.03055 0.00000 0.06842
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28 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000
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30 2S -0.16523 0.00000 -0.26400 0.00000 0.46791
31 3S 0.45057 0.00000 0.68336 0.00000 -0.33757
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36 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848
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39 6D+1 0.00000 0.05850 0.00000 -0.07449 0.00000
40 6D-1 0.12992 0.00000 0.03055 0.00000 0.06842
41 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016
42 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000
43 4 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369
44 2S 0.16523 0.00000 0.26400 0.00000 0.46791
45 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757
46 4PX 0.00000 0.48755 0.00000 0.47578 0.00000
47 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090
48 4PZ -0.17823 0.00000 0.32429 0.00000 0.14332
49 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000
50 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848
51 5PZ 0.46037 0.00000 -0.17992 0.00000 -0.40377
52 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070
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54 6D-1 0.12992 0.00000 0.03055 0.00000 -0.06842
55 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016
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58 2S 0.00000 0.00000 0.00000 0.00000 0.03414
59 3S 0.00000 0.00000 0.00000 0.00000 -0.07316
60 4PX 0.00000 0.05539 0.00000 0.00000 0.00000
61 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.11768
63 5PX 0.00000 0.14546 0.00000 0.00000 0.00000
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68 6D-1 0.09121 0.00000 -0.01722 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383
70 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862
72 2S 0.00000 0.00000 0.00000 0.00000 0.03414
73 3S 0.00000 0.00000 0.00000 0.00000 -0.07316
74 4PX 0.00000 0.05539 0.00000 0.00000 0.00000
75 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.11768
77 5PX 0.00000 0.14546 0.00000 0.00000 0.00000
78 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000
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81 6D+1 0.00000 0.02911 0.00000 0.00000 0.00000
82 6D-1 -0.09121 0.00000 0.01722 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383
84 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000
85 7 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075
86 2S 0.27769 0.00000 0.24597 0.00000 0.26035
87 3PX 0.00000 0.02130 0.00000 0.00346 0.00000
88 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297
89 3PZ -0.02979 0.00000 -0.03146 0.00000 -0.00075
90 8 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075
91 2S -0.27769 0.00000 -0.24597 0.00000 0.26035
92 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000
93 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297
94 3PZ 0.02979 0.00000 0.03146 0.00000 -0.00075
95 9 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075
96 2S 0.27769 0.00000 0.24597 0.00000 0.26035
97 3PX 0.00000 0.02130 0.00000 0.00346 0.00000
98 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297
99 3PZ 0.02979 0.00000 0.03146 0.00000 0.00075
100 10 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075
101 2S -0.27769 0.00000 -0.24597 0.00000 0.26035
102 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000
103 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297
104 3PZ -0.02979 0.00000 -0.03146 0.00000 0.00075
41 42 43 44 45
(B2G)--V (AG)--V (B1U)--V (AU)--V (B3G)--V
Eigenvalues -- 0.74989 0.77172 0.77838 0.80183 0.85822
1 1 C 1S 0.00000 -0.02836 0.04010 0.00000 0.01831
2 2S 0.00000 0.16868 -0.21282 0.00000 -0.00313
3 3S 0.00000 -0.56024 -0.98943 0.00000 -0.79750
4 4PX -0.51465 0.00000 0.00000 -0.52351 0.00000
5 4PY 0.00000 -0.26055 0.08687 0.00000 -0.46163
6 4PZ 0.00000 0.23083 -0.25406 0.00000 -0.10741
7 5PX 0.83137 0.00000 0.00000 0.92935 0.00000
8 5PY 0.00000 0.40092 -0.03525 0.00000 1.10394
9 5PZ 0.00000 -0.46690 1.53948 0.00000 1.51227
10 6D 0 0.00000 0.06114 -0.15948 0.00000 -0.07345
11 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000
12 6D-1 0.00000 0.14690 0.05999 0.00000 0.05562
13 6D+2 0.00000 0.10926 -0.14861 0.00000 -0.04722
14 6D-2 0.03046 0.00000 0.00000 0.03344 0.00000
15 2 C 1S 0.00000 -0.02836 0.04010 0.00000 -0.01831
16 2S 0.00000 0.16868 -0.21282 0.00000 0.00313
17 3S 0.00000 -0.56024 -0.98943 0.00000 0.79750
18 4PX -0.51465 0.00000 0.00000 0.52351 0.00000
19 4PY 0.00000 0.26055 -0.08687 0.00000 -0.46163
20 4PZ 0.00000 0.23083 -0.25406 0.00000 0.10741
21 5PX 0.83137 0.00000 0.00000 -0.92935 0.00000
22 5PY 0.00000 -0.40092 0.03525 0.00000 1.10394
23 5PZ 0.00000 -0.46690 1.53948 0.00000 -1.51227
24 6D 0 0.00000 0.06114 -0.15948 0.00000 0.07345
25 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000
26 6D-1 0.00000 -0.14690 -0.05999 0.00000 0.05562
27 6D+2 0.00000 0.10926 -0.14861 0.00000 0.04722
28 6D-2 -0.03046 0.00000 0.00000 0.03344 0.00000
29 3 C 1S 0.00000 -0.02836 -0.04010 0.00000 -0.01831
30 2S 0.00000 0.16868 0.21282 0.00000 0.00313
31 3S 0.00000 -0.56024 0.98943 0.00000 0.79750
32 4PX 0.51465 0.00000 0.00000 0.52351 0.00000
33 4PY 0.00000 -0.26055 -0.08687 0.00000 0.46163
34 4PZ 0.00000 -0.23083 -0.25406 0.00000 -0.10741
35 5PX -0.83137 0.00000 0.00000 -0.92935 0.00000
36 5PY 0.00000 0.40092 0.03525 0.00000 -1.10394
37 5PZ 0.00000 0.46690 1.53948 0.00000 1.51227
38 6D 0 0.00000 0.06114 0.15948 0.00000 0.07345
39 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000
40 6D-1 0.00000 -0.14690 0.05999 0.00000 0.05562
41 6D+2 0.00000 0.10926 0.14861 0.00000 0.04722
42 6D-2 -0.03046 0.00000 0.00000 -0.03344 0.00000
43 4 C 1S 0.00000 -0.02836 -0.04010 0.00000 0.01831
44 2S 0.00000 0.16868 0.21282 0.00000 -0.00313
45 3S 0.00000 -0.56024 0.98943 0.00000 -0.79750
46 4PX 0.51465 0.00000 0.00000 -0.52351 0.00000
47 4PY 0.00000 0.26055 0.08687 0.00000 0.46163
48 4PZ 0.00000 -0.23083 -0.25406 0.00000 0.10741
49 5PX -0.83137 0.00000 0.00000 0.92935 0.00000
50 5PY 0.00000 -0.40092 -0.03525 0.00000 -1.10394
51 5PZ 0.00000 0.46690 1.53948 0.00000 -1.51227
52 6D 0 0.00000 0.06114 0.15948 0.00000 -0.07345
53 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000
54 6D-1 0.00000 0.14690 -0.05999 0.00000 0.05562
55 6D+2 0.00000 0.10926 0.14861 0.00000 -0.04722
56 6D-2 0.03046 0.00000 0.00000 -0.03344 0.00000
57 5 N 1S 0.00000 0.01848 -0.01776 0.00000 0.00000
58 2S 0.00000 -0.19793 0.08652 0.00000 0.00000
59 3S 0.00000 1.13034 -0.58022 0.00000 0.00000
60 4PX -0.07802 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 -0.08595
62 4PZ 0.00000 0.39590 -0.24872 0.00000 0.00000
63 5PX -0.15638 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 -0.46324
65 5PZ 0.00000 -0.32831 -0.01450 0.00000 0.00000
66 6D 0 0.00000 -0.01313 0.03447 0.00000 0.00000
67 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283
69 6D+2 0.00000 -0.12083 0.07638 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.04175 0.00000
71 6 N 1S 0.00000 0.01848 0.01776 0.00000 0.00000
72 2S 0.00000 -0.19793 -0.08652 0.00000 0.00000
73 3S 0.00000 1.13034 0.58022 0.00000 0.00000
74 4PX 0.07802 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 0.08595
76 4PZ 0.00000 -0.39590 -0.24872 0.00000 0.00000
77 5PX 0.15638 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.46324
79 5PZ 0.00000 0.32831 -0.01450 0.00000 0.00000
80 6D 0 0.00000 -0.01313 -0.03447 0.00000 0.00000
81 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283
83 6D+2 0.00000 -0.12083 -0.07638 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.04175 0.00000
85 7 H 1S 0.00000 -0.00108 0.24135 0.00000 0.19007
86 2S 0.00000 0.00447 -0.82074 0.00000 -1.20124
87 3PX -0.01762 0.00000 0.00000 0.00454 0.00000
88 3PY 0.00000 -0.00375 0.09914 0.00000 0.10708
89 3PZ 0.00000 0.00843 0.02977 0.00000 0.08909
90 8 H 1S 0.00000 -0.00108 0.24135 0.00000 -0.19007
91 2S 0.00000 0.00447 -0.82074 0.00000 1.20124
92 3PX -0.01762 0.00000 0.00000 -0.00454 0.00000
93 3PY 0.00000 0.00375 -0.09914 0.00000 0.10708
94 3PZ 0.00000 0.00843 0.02977 0.00000 -0.08909
95 9 H 1S 0.00000 -0.00108 -0.24135 0.00000 -0.19007
96 2S 0.00000 0.00447 0.82074 0.00000 1.20124
97 3PX 0.01762 0.00000 0.00000 -0.00454 0.00000
98 3PY 0.00000 -0.00375 -0.09914 0.00000 -0.10708
99 3PZ 0.00000 -0.00843 0.02977 0.00000 0.08909
100 10 H 1S 0.00000 -0.00108 -0.24135 0.00000 0.19007
101 2S 0.00000 0.00447 0.82074 0.00000 -1.20124
102 3PX 0.01762 0.00000 0.00000 0.00454 0.00000
103 3PY 0.00000 0.00375 0.09914 0.00000 -0.10708
104 3PZ 0.00000 -0.00843 0.02977 0.00000 -0.08909
46 47 48 49 50
(B2U)--V (B3G)--V (B1U)--V (AG)--V (B3U)--V
Eigenvalues -- 0.91124 0.93816 0.95385 0.97819 1.07219
1 1 C 1S 0.00926 -0.00039 -0.03139 -0.01245 0.00000
2 2S -0.54782 -0.05550 0.17407 -0.43342 0.00000
3 3S 1.35126 -1.01657 -0.50665 1.43024 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
5 4PY -0.27166 0.11374 -0.46544 -0.37284 0.00000
6 4PZ -0.18608 -0.49060 -0.23078 -0.11746 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
8 5PY 1.00691 1.16331 1.42010 0.68006 0.00000
9 5PZ 0.74889 0.68615 0.71958 0.47109 0.00000
10 6D 0 -0.03914 -0.15482 -0.09048 -0.05692 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309
12 6D-1 0.08795 -0.05016 0.09046 0.10065 0.00000
13 6D+2 -0.00912 -0.01164 0.02045 -0.08966 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910
15 2 C 1S -0.00926 0.00039 -0.03139 -0.01245 0.00000
16 2S 0.54782 0.05550 0.17407 -0.43342 0.00000
17 3S -1.35126 1.01657 -0.50665 1.43024 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
19 4PY -0.27166 0.11374 0.46544 0.37284 0.00000
20 4PZ 0.18608 0.49060 -0.23078 -0.11746 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
22 5PY 1.00691 1.16331 -1.42010 -0.68006 0.00000
23 5PZ -0.74889 -0.68615 0.71958 0.47109 0.00000
24 6D 0 0.03914 0.15482 -0.09048 -0.05692 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309
26 6D-1 0.08795 -0.05016 -0.09046 -0.10065 0.00000
27 6D+2 0.00912 0.01164 0.02045 -0.08966 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910
29 3 C 1S 0.00926 0.00039 0.03139 -0.01245 0.00000
30 2S -0.54782 0.05550 -0.17407 -0.43342 0.00000
31 3S 1.35126 1.01657 0.50665 1.43024 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
33 4PY -0.27166 -0.11374 0.46544 -0.37284 0.00000
34 4PZ 0.18608 -0.49060 -0.23078 0.11746 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
36 5PY 1.00691 -1.16331 -1.42010 0.68006 0.00000
37 5PZ -0.74889 0.68615 0.71958 -0.47109 0.00000
38 6D 0 -0.03914 0.15482 0.09048 -0.05692 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.20309
40 6D-1 -0.08795 -0.05016 0.09046 -0.10065 0.00000
41 6D+2 -0.00912 0.01164 -0.02045 -0.08966 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910
43 4 C 1S -0.00926 -0.00039 0.03139 -0.01245 0.00000
44 2S 0.54782 -0.05550 -0.17407 -0.43342 0.00000
45 3S -1.35126 -1.01657 0.50665 1.43024 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
47 4PY -0.27166 -0.11374 -0.46544 0.37284 0.00000
48 4PZ -0.18608 0.49060 -0.23078 0.11746 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
50 5PY 1.00691 -1.16331 1.42010 -0.68006 0.00000
51 5PZ 0.74889 -0.68615 0.71958 -0.47109 0.00000
52 6D 0 0.03914 -0.15482 0.09048 -0.05692 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.20309
54 6D-1 -0.08795 -0.05016 -0.09046 0.10065 0.00000
55 6D+2 0.00912 -0.01164 -0.02045 -0.08966 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910
57 5 N 1S 0.00000 0.00000 0.02874 0.01861 0.00000
58 2S 0.00000 0.00000 -0.23753 -0.09029 0.00000
59 3S 0.00000 0.00000 1.10359 -0.15501 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.18560
61 4PY -0.00374 0.23456 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.23046 -0.17719 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.06857
64 5PY -0.10369 0.62730 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 -0.26687 0.19184 0.00000
66 6D 0 0.00000 0.00000 0.05907 0.01927 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.07568
68 6D-1 0.00849 0.05165 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 -0.06909 -0.00895 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.02874 0.01861 0.00000
72 2S 0.00000 0.00000 0.23753 -0.09029 0.00000
73 3S 0.00000 0.00000 -1.10359 -0.15501 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.18560
75 4PY -0.00374 -0.23456 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.23046 0.17719 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.06857
78 5PY -0.10369 -0.62730 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00000 -0.26687 -0.19184 0.00000
80 6D 0 0.00000 0.00000 -0.05907 0.01927 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07568
82 6D-1 -0.00849 0.05165 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.06909 -0.00895 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.16667 -0.13689 -0.07329 -0.15304 0.00000
86 2S -1.14470 -0.59280 -0.85541 -0.95417 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
88 3PY 0.12371 0.05333 0.07443 0.13302 0.00000
89 3PZ 0.05012 -0.05858 0.06557 0.06731 0.00000
90 8 H 1S 0.16667 0.13689 -0.07329 -0.15304 0.00000
91 2S 1.14470 0.59280 -0.85541 -0.95417 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
93 3PY 0.12371 0.05333 -0.07443 -0.13302 0.00000
94 3PZ -0.05012 0.05858 0.06557 0.06731 0.00000
95 9 H 1S -0.16667 0.13689 0.07329 -0.15304 0.00000
96 2S -1.14470 0.59280 0.85541 -0.95417 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
98 3PY 0.12371 -0.05333 -0.07443 0.13302 0.00000
99 3PZ -0.05012 -0.05858 0.06557 -0.06731 0.00000
100 10 H 1S 0.16667 -0.13689 0.07329 -0.15304 0.00000
101 2S 1.14470 -0.59280 0.85541 -0.95417 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
103 3PY 0.12371 -0.05333 0.07443 -0.13302 0.00000
104 3PZ 0.05012 0.05858 0.06557 -0.06731 0.00000
51 52 53 54 55
(B1U)--V (AG)--V (B3U)--V (B1U)--V (B2U)--V
Eigenvalues -- 1.07381 1.07693 1.10380 1.10956 1.14433
1 1 C 1S -0.01005 0.00189 0.00000 -0.01713 -0.00439
2 2S -0.65779 0.39460 0.00000 -0.37972 0.38163
3 3S 0.89979 -0.47779 0.00000 4.45496 -1.58400
4 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
5 4PY 0.04072 -0.07681 0.00000 -0.20494 -0.09671
6 4PZ -0.10401 0.21925 0.00000 0.29155 -0.02635
7 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000
8 5PY 0.37640 -0.35454 0.00000 -1.75607 1.14956
9 5PZ 0.31072 -0.63807 0.00000 -2.74077 -0.33486
10 6D 0 0.09659 -0.04134 0.00000 0.14445 0.09028
11 6D+1 0.00000 0.00000 0.00570 0.00000 0.00000
12 6D-1 -0.03418 0.02900 0.00000 0.09380 0.18773
13 6D+2 0.12874 -0.16677 0.00000 -0.09490 0.06168
14 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000
15 2 C 1S -0.01005 0.00189 0.00000 -0.01713 0.00439
16 2S -0.65779 0.39460 0.00000 -0.37972 -0.38163
17 3S 0.89979 -0.47779 0.00000 4.45496 1.58400
18 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
19 4PY -0.04072 0.07681 0.00000 0.20494 -0.09671
20 4PZ -0.10401 0.21925 0.00000 0.29155 0.02635
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72 2S -0.08806 -0.19680 0.00000 0.12076 0.00000
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85 7 H 1S -0.02025 0.03467 0.00000 0.43446 -0.26218
86 2S -0.48285 0.36112 0.00000 0.60206 -0.17887
87 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
88 3PY 0.04149 -0.02066 0.00000 0.11115 -0.07560
89 3PZ 0.02054 -0.01964 0.00000 0.07231 0.01225
90 8 H 1S -0.02025 0.03467 0.00000 0.43446 0.26218
91 2S -0.48285 0.36112 0.00000 0.60206 0.17887
92 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
93 3PY -0.04149 0.02066 0.00000 -0.11115 -0.07560
94 3PZ 0.02054 -0.01964 0.00000 0.07231 -0.01225
95 9 H 1S 0.02025 0.03467 0.00000 -0.43446 -0.26218
96 2S 0.48285 0.36112 0.00000 -0.60206 -0.17887
97 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
98 3PY -0.04149 -0.02066 0.00000 -0.11115 -0.07560
99 3PZ 0.02054 0.01964 0.00000 0.07231 -0.01225
100 10 H 1S 0.02025 0.03467 0.00000 -0.43446 0.26218
101 2S 0.48285 0.36112 0.00000 -0.60206 0.17887
102 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
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104 3PZ 0.02054 0.01964 0.00000 0.07231 0.01225
56 57 58 59 60
(B2G)--V (B3G)--V (B1G)--V (B1G)--V (B1U)--V
Eigenvalues -- 1.16680 1.18292 1.19304 1.25759 1.27572
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17 3S 0.00000 -3.49384 0.00000 0.00000 3.30399
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20 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115
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33 4PY 0.00000 0.09872 0.00000 0.00000 0.12472
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37 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619
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42 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000
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50 5PY 0.00000 -1.09549 0.00000 0.00000 1.14416
51 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619
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69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00580
70 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000
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84 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000
85 7 H 1S 0.00000 -0.43458 0.00000 0.00000 -0.46686
86 2S 0.00000 -0.53184 0.00000 0.00000 -0.50344
87 3PX -0.08328 0.00000 0.08470 0.19774 0.00000
88 3PY 0.00000 0.05499 0.00000 0.00000 0.06734
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90 8 H 1S 0.00000 0.43458 0.00000 0.00000 -0.46686
91 2S 0.00000 0.53184 0.00000 0.00000 -0.50344
92 3PX -0.08328 0.00000 -0.08470 -0.19774 0.00000
93 3PY 0.00000 0.05499 0.00000 0.00000 -0.06734
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101 2S 0.00000 -0.53184 0.00000 0.00000 0.50344
102 3PX 0.08328 0.00000 -0.08470 -0.19774 0.00000
103 3PY 0.00000 -0.05499 0.00000 0.00000 0.06734
104 3PZ 0.00000 -0.00757 0.00000 0.00000 -0.04123
61 62 63 64 65
(B3G)--V (B2U)--V (AU)--V (B2G)--V (B3U)--V
Eigenvalues -- 1.31985 1.37971 1.39634 1.41295 1.42795
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2 2S 0.36860 -0.41602 0.00000 0.00000 0.00000
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5 4PY -0.13566 0.29660 0.00000 0.00000 0.00000
6 4PZ -0.01820 -0.01729 0.00000 0.00000 0.00000
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12 6D-1 0.15334 0.18643 0.00000 0.00000 0.00000
13 6D+2 0.18746 0.15615 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.32895 -0.36194 -0.30000
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16 2S -0.36860 0.41602 0.00000 0.00000 0.00000
17 3S 3.53716 1.62623 0.00000 0.00000 0.00000
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20 4PZ 0.01820 0.01729 0.00000 0.00000 0.00000
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22 5PY 3.93667 -0.37677 0.00000 0.00000 0.00000
23 5PZ 0.92269 1.43794 0.00000 0.00000 0.00000
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26 6D-1 0.15334 0.18643 0.00000 0.00000 0.00000
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28 6D-2 0.00000 0.00000 0.32895 0.36194 0.30000
29 3 C 1S -0.00997 -0.00748 0.00000 0.00000 0.00000
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31 3S 3.53716 -1.62623 0.00000 0.00000 0.00000
32 4PX 0.00000 0.00000 -0.08566 0.01308 0.09843
33 4PY 0.13566 0.29660 0.00000 0.00000 0.00000
34 4PZ -0.01820 0.01729 0.00000 0.00000 0.00000
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36 5PY -3.93667 -0.37677 0.00000 0.00000 0.00000
37 5PZ -0.92269 1.43794 0.00000 0.00000 0.00000
38 6D 0 0.06397 -0.02150 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 -0.07558 -0.13458 -0.34215
40 6D-1 0.15334 -0.18643 0.00000 0.00000 0.00000
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42 6D-2 0.00000 0.00000 -0.32895 0.36194 -0.30000
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45 3S -3.53716 1.62623 0.00000 0.00000 0.00000
46 4PX 0.00000 0.00000 0.08566 0.01308 0.09843
47 4PY 0.13566 0.29660 0.00000 0.00000 0.00000
48 4PZ 0.01820 -0.01729 0.00000 0.00000 0.00000
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50 5PY -3.93667 -0.37677 0.00000 0.00000 0.00000
51 5PZ 0.92269 -1.43794 0.00000 0.00000 0.00000
52 6D 0 -0.06397 0.02150 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.07558 -0.13458 -0.34215
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58 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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61 4PY -0.53245 -0.11826 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 5PY 3.49708 2.13285 0.00000 0.00000 0.00000
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69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 -0.14715 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 0.00000
73 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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75 4PY 0.53245 -0.11826 0.00000 0.00000 0.00000
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81 6D+1 0.00000 0.00000 0.00000 -0.20366 0.13594
82 6D-1 -0.08730 -0.07601 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 0.14715 0.00000 0.00000
85 7 H 1S -0.34767 0.46610 0.00000 0.00000 0.00000
86 2S -0.57442 0.48530 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.26809 -0.20752 0.07647
88 3PY -0.06284 0.02030 0.00000 0.00000 0.00000
89 3PZ -0.00713 -0.00547 0.00000 0.00000 0.00000
90 8 H 1S 0.34767 -0.46610 0.00000 0.00000 0.00000
91 2S 0.57442 -0.48530 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 -0.26809 -0.20752 0.07647
93 3PY -0.06284 0.02030 0.00000 0.00000 0.00000
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96 2S 0.57442 0.48530 0.00000 0.00000 0.00000
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101 2S -0.57442 -0.48530 0.00000 0.00000 0.00000
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66 67 68 69 70
(AG)--V (B3G)--V (AG)--V (B2U)--V (AG)--V
Eigenvalues -- 1.52194 1.58356 1.62682 1.74271 1.80678
1 1 C 1S -0.02646 -0.05097 0.01312 -0.00851 0.01419
2 2S -0.23395 -0.59286 0.18600 0.08530 -0.12382
3 3S 0.37237 3.09216 -1.16040 0.21261 -0.47145
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.14538 0.19655 0.13342 0.03282 0.12881
6 4PZ -0.04070 -0.14335 -0.17474 -0.11831 -0.01600
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8 5PY 0.48440 -2.27873 0.56107 -0.36933 0.31907
9 5PZ 0.42031 -2.75502 -0.15574 0.37878 -0.52914
10 6D 0 0.07588 0.05698 -0.05960 -0.25278 0.04116
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.22303 0.22328 0.20349 -0.03065 0.24443
13 6D+2 -0.32349 0.09086 0.26967 -0.21886 0.19166
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02646 0.05097 0.01312 0.00851 0.01419
16 2S -0.23395 0.59286 0.18600 -0.08530 -0.12382
17 3S 0.37237 -3.09216 -1.16040 -0.21261 -0.47145
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.14538 0.19655 -0.13342 0.03282 -0.12881
20 4PZ -0.04070 0.14335 -0.17474 0.11831 -0.01600
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.48440 -2.27873 -0.56107 -0.36933 -0.31907
23 5PZ 0.42031 2.75502 -0.15574 -0.37878 -0.52914
24 6D 0 0.07588 -0.05698 -0.05960 0.25278 0.04116
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.22303 0.22328 -0.20349 -0.03065 -0.24443
27 6D+2 -0.32349 -0.09086 0.26967 0.21886 0.19166
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02646 0.05097 0.01312 -0.00851 0.01419
30 2S -0.23395 0.59286 0.18600 0.08530 -0.12382
31 3S 0.37237 -3.09216 -1.16040 0.21261 -0.47145
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33 4PY 0.14538 -0.19655 0.13342 0.03282 0.12881
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43 4 C 1S -0.02646 -0.05097 0.01312 0.00851 0.01419
44 2S -0.23395 -0.59286 0.18600 -0.08530 -0.12382
45 3S 0.37237 3.09216 -1.16040 -0.21261 -0.47145
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47 4PY -0.14538 -0.19655 -0.13342 0.03282 -0.12881
48 4PZ 0.04070 0.14335 0.17474 -0.11831 0.01600
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50 5PY -0.48440 2.27873 -0.56107 -0.36933 -0.31907
51 5PZ -0.42031 2.75502 0.15574 0.37878 0.52914
52 6D 0 0.07588 0.05698 -0.05960 0.25278 0.04116
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58 2S -0.38317 0.00000 -0.98064 0.00000 0.26264
59 3S 0.78473 0.00000 3.17477 0.00000 1.10107
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61 4PY 0.00000 -0.25729 0.00000 -0.28501 0.00000
62 4PZ 0.20857 0.00000 -0.16574 0.00000 -0.33148
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64 5PY 0.00000 1.23648 0.00000 0.12652 0.00000
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69 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163
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71 6 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692
72 2S -0.38317 0.00000 -0.98064 0.00000 0.26264
73 3S 0.78473 0.00000 3.17477 0.00000 1.10107
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.25729 0.00000 -0.28501 0.00000
76 4PZ -0.20857 0.00000 0.16574 0.00000 0.33148
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78 5PY 0.00000 -1.23648 0.00000 0.12652 0.00000
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82 6D-1 0.00000 0.08857 0.00000 0.01333 0.00000
83 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.60519 0.54028 0.04181 -0.09718 -0.02017
86 2S -0.19565 1.03355 -0.02109 0.12127 0.04021
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.07810 0.13248 0.03000 0.13912 -0.25670
89 3PZ -0.03796 0.07352 -0.12935 -0.33518 0.31833
90 8 H 1S -0.60519 -0.54028 0.04181 0.09718 -0.02017
91 2S -0.19565 -1.03355 -0.02109 -0.12127 0.04021
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.07810 0.13248 -0.03000 0.13912 0.25670
94 3PZ -0.03796 -0.07352 -0.12935 0.33518 0.31833
95 9 H 1S -0.60519 -0.54028 0.04181 -0.09718 -0.02017
96 2S -0.19565 -1.03355 -0.02109 0.12127 0.04021
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.07810 -0.13248 0.03000 0.13912 -0.25670
99 3PZ 0.03796 0.07352 0.12935 0.33518 -0.31833
100 10 H 1S -0.60519 0.54028 0.04181 0.09718 -0.02017
101 2S -0.19565 1.03355 -0.02109 -0.12127 0.04021
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.07810 -0.13248 -0.03000 0.13912 0.25670
104 3PZ 0.03796 -0.07352 0.12935 -0.33518 -0.31833
71 72 73 74 75
(AU)--V (B1U)--V (B3G)--V (AG)--V (B3U)--V
Eigenvalues -- 1.82223 1.82529 1.84134 1.88793 1.90607
1 1 C 1S 0.00000 -0.00673 -0.00836 -0.01387 0.00000
2 2S 0.00000 -0.18270 0.20034 -0.40728 0.00000
3 3S 0.00000 1.08134 0.48582 -0.33937 0.00000
4 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418
5 4PY 0.00000 0.10384 0.06298 0.07851 0.00000
6 4PZ 0.00000 -0.02006 -0.32967 0.15513 0.00000
7 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632
8 5PY 0.00000 1.11472 1.35092 0.09515 0.00000
9 5PZ 0.00000 -1.40862 -1.15687 -0.54153 0.00000
10 6D 0 0.00000 -0.01621 0.18948 0.39542 0.00000
11 6D+1 0.48182 0.00000 0.00000 0.00000 -0.24814
12 6D-1 0.00000 0.27675 0.07171 -0.10106 0.00000
13 6D+2 0.00000 0.14255 0.16162 -0.03037 0.00000
14 6D-2 -0.07227 0.00000 0.00000 0.00000 -0.17601
15 2 C 1S 0.00000 -0.00673 0.00836 -0.01387 0.00000
16 2S 0.00000 -0.18270 -0.20034 -0.40728 0.00000
17 3S 0.00000 1.08134 -0.48582 -0.33937 0.00000
18 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418
19 4PY 0.00000 -0.10384 0.06298 -0.07851 0.00000
20 4PZ 0.00000 -0.02006 0.32967 0.15513 0.00000
21 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632
22 5PY 0.00000 -1.11472 1.35092 -0.09515 0.00000
23 5PZ 0.00000 -1.40862 1.15687 -0.54153 0.00000
24 6D 0 0.00000 -0.01621 -0.18948 0.39542 0.00000
25 6D+1 -0.48182 0.00000 0.00000 0.00000 -0.24814
26 6D-1 0.00000 -0.27675 0.07171 0.10106 0.00000
27 6D+2 0.00000 0.14255 -0.16162 -0.03037 0.00000
28 6D-2 -0.07227 0.00000 0.00000 0.00000 0.17601
29 3 C 1S 0.00000 0.00673 0.00836 -0.01387 0.00000
30 2S 0.00000 0.18270 -0.20034 -0.40728 0.00000
31 3S 0.00000 -1.08134 -0.48582 -0.33937 0.00000
32 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418
33 4PY 0.00000 -0.10384 -0.06298 0.07851 0.00000
34 4PZ 0.00000 -0.02006 -0.32967 -0.15513 0.00000
35 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632
36 5PY 0.00000 -1.11472 -1.35092 0.09515 0.00000
37 5PZ 0.00000 -1.40862 -1.15687 0.54153 0.00000
38 6D 0 0.00000 0.01621 -0.18948 0.39542 0.00000
39 6D+1 0.48182 0.00000 0.00000 0.00000 0.24814
40 6D-1 0.00000 0.27675 0.07171 0.10106 0.00000
41 6D+2 0.00000 -0.14255 -0.16162 -0.03037 0.00000
42 6D-2 0.07227 0.00000 0.00000 0.00000 -0.17601
43 4 C 1S 0.00000 0.00673 -0.00836 -0.01387 0.00000
44 2S 0.00000 0.18270 0.20034 -0.40728 0.00000
45 3S 0.00000 -1.08134 0.48582 -0.33937 0.00000
46 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418
47 4PY 0.00000 0.10384 -0.06298 -0.07851 0.00000
48 4PZ 0.00000 -0.02006 0.32967 -0.15513 0.00000
49 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632
50 5PY 0.00000 1.11472 -1.35092 -0.09515 0.00000
51 5PZ 0.00000 -1.40862 1.15687 0.54153 0.00000
52 6D 0 0.00000 0.01621 0.18948 0.39542 0.00000
53 6D+1 -0.48182 0.00000 0.00000 0.00000 0.24814
54 6D-1 0.00000 -0.27675 0.07171 -0.10106 0.00000
55 6D+2 0.00000 -0.14255 0.16162 -0.03037 0.00000
56 6D-2 0.07227 0.00000 0.00000 0.00000 0.17601
57 5 N 1S 0.00000 -0.03994 0.00000 -0.01781 0.00000
58 2S 0.00000 -0.24503 0.00000 -0.65506 0.00000
59 3S 0.00000 2.43099 0.00000 1.40976 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.06200
61 4PY 0.00000 0.00000 0.25662 0.00000 0.00000
62 4PZ 0.00000 -0.23206 0.00000 -0.12541 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.24494
64 5PY 0.00000 0.00000 0.62050 0.00000 0.00000
65 5PZ 0.00000 -0.02441 0.00000 -0.11082 0.00000
66 6D 0 0.00000 0.17371 0.00000 -0.23423 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.12013
68 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000
69 6D+2 0.00000 0.06255 0.00000 -0.02244 0.00000
70 6D-2 0.25234 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.03994 0.00000 -0.01781 0.00000
72 2S 0.00000 0.24503 0.00000 -0.65506 0.00000
73 3S 0.00000 -2.43099 0.00000 1.40976 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 -0.06200
75 4PY 0.00000 0.00000 -0.25662 0.00000 0.00000
76 4PZ 0.00000 -0.23206 0.00000 0.12541 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.24494
78 5PY 0.00000 0.00000 -0.62050 0.00000 0.00000
79 5PZ 0.00000 -0.02441 0.00000 0.11082 0.00000
80 6D 0 0.00000 -0.17371 0.00000 -0.23423 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.12013
82 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000
83 6D+2 0.00000 -0.06255 0.00000 -0.02244 0.00000
84 6D-2 -0.25234 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.26448 -0.14145 0.19105 0.00000
86 2S 0.00000 0.00424 -0.15244 -0.01347 0.00000
87 3PX 0.27567 0.00000 0.00000 0.00000 0.55426
88 3PY 0.00000 -0.23099 -0.20108 0.01678 0.00000
89 3PZ 0.00000 0.36102 0.42342 0.10931 0.00000
90 8 H 1S 0.00000 -0.26448 0.14145 0.19105 0.00000
91 2S 0.00000 0.00424 0.15244 -0.01347 0.00000
92 3PX -0.27567 0.00000 0.00000 0.00000 0.55426
93 3PY 0.00000 0.23099 -0.20108 -0.01678 0.00000
94 3PZ 0.00000 0.36102 -0.42342 0.10931 0.00000
95 9 H 1S 0.00000 0.26448 0.14145 0.19105 0.00000
96 2S 0.00000 -0.00424 0.15244 -0.01347 0.00000
97 3PX -0.27567 0.00000 0.00000 0.00000 0.55426
98 3PY 0.00000 0.23099 0.20108 0.01678 0.00000
99 3PZ 0.00000 0.36102 0.42342 -0.10931 0.00000
100 10 H 1S 0.00000 0.26448 -0.14145 0.19105 0.00000
101 2S 0.00000 -0.00424 -0.15244 -0.01347 0.00000
102 3PX 0.27567 0.00000 0.00000 0.00000 0.55426
103 3PY 0.00000 -0.23099 0.20108 -0.01678 0.00000
104 3PZ 0.00000 0.36102 -0.42342 -0.10931 0.00000
76 77 78 79 80
(B1U)--V (B2U)--V (B2G)--V (B1G)--V (B1U)--V
Eigenvalues -- 1.91577 1.91778 1.96183 1.97165 2.02626
1 1 C 1S 0.03471 -0.01936 0.00000 0.00000 0.02719
2 2S 0.41795 -0.41856 0.00000 0.00000 -0.02968
3 3S -2.94804 0.79153 0.00000 0.00000 -4.05778
4 4PX 0.00000 0.00000 -0.14104 -0.11845 0.00000
5 4PY 0.12800 0.05630 0.00000 0.00000 0.00268
6 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422
7 5PX 0.00000 0.00000 -0.42979 -0.06845 0.00000
8 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350
9 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622
10 6D 0 0.00793 0.03456 0.00000 0.00000 -0.16530
11 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000
12 6D-1 -0.06520 0.26820 0.00000 0.00000 0.24232
13 6D+2 0.37711 -0.30590 0.00000 0.00000 0.00208
14 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000
15 2 C 1S 0.03471 0.01936 0.00000 0.00000 0.02719
16 2S 0.41795 0.41856 0.00000 0.00000 -0.02968
17 3S -2.94804 -0.79153 0.00000 0.00000 -4.05778
18 4PX 0.00000 0.00000 -0.14104 0.11845 0.00000
19 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268
20 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422
21 5PX 0.00000 0.00000 -0.42979 0.06845 0.00000
22 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350
23 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622
24 6D 0 0.00793 -0.03456 0.00000 0.00000 -0.16530
25 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000
26 6D-1 0.06520 0.26820 0.00000 0.00000 -0.24232
27 6D+2 0.37711 0.30590 0.00000 0.00000 0.00208
28 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000
29 3 C 1S -0.03471 -0.01936 0.00000 0.00000 -0.02719
30 2S -0.41795 -0.41856 0.00000 0.00000 0.02968
31 3S 2.94804 0.79153 0.00000 0.00000 4.05778
32 4PX 0.00000 0.00000 0.14104 -0.11845 0.00000
33 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268
34 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422
35 5PX 0.00000 0.00000 0.42979 -0.06845 0.00000
36 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350
37 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622
38 6D 0 -0.00793 0.03456 0.00000 0.00000 0.16530
39 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000
40 6D-1 -0.06520 -0.26820 0.00000 0.00000 0.24232
41 6D+2 -0.37711 -0.30590 0.00000 0.00000 -0.00208
42 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000
43 4 C 1S -0.03471 0.01936 0.00000 0.00000 -0.02719
44 2S -0.41795 0.41856 0.00000 0.00000 0.02968
45 3S 2.94804 -0.79153 0.00000 0.00000 4.05778
46 4PX 0.00000 0.00000 0.14104 0.11845 0.00000
47 4PY 0.12800 0.05630 0.00000 0.00000 0.00268
48 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422
49 5PX 0.00000 0.00000 0.42979 0.06845 0.00000
50 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350
51 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622
52 6D 0 -0.00793 -0.03456 0.00000 0.00000 0.16530
53 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000
54 6D-1 0.06520 -0.26820 0.00000 0.00000 -0.24232
55 6D+2 -0.37711 0.30590 0.00000 0.00000 -0.00208
56 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000
57 5 N 1S -0.04689 0.00000 0.00000 0.00000 -0.04963
58 2S -0.79987 0.00000 0.00000 0.00000 -1.15514
59 3S 3.57192 0.00000 0.00000 0.00000 4.27783
60 4PX 0.00000 0.00000 -0.25919 0.00000 0.00000
61 4PY 0.00000 0.30872 0.00000 0.00000 0.00000
62 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476
63 5PX 0.00000 0.00000 0.32744 0.00000 0.00000
64 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000
65 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321
66 6D 0 -0.29118 0.00000 0.00000 0.00000 0.07001
67 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000
68 6D-1 0.00000 0.05666 0.00000 0.00000 0.00000
69 6D+2 0.11080 0.00000 0.00000 0.00000 0.16694
70 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000
71 6 N 1S 0.04689 0.00000 0.00000 0.00000 0.04963
72 2S 0.79987 0.00000 0.00000 0.00000 1.15514
73 3S -3.57192 0.00000 0.00000 0.00000 -4.27783
74 4PX 0.00000 0.00000 0.25919 0.00000 0.00000
75 4PY 0.00000 0.30872 0.00000 0.00000 0.00000
76 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476
77 5PX 0.00000 0.00000 -0.32744 0.00000 0.00000
78 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000
79 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321
80 6D 0 0.29118 0.00000 0.00000 0.00000 -0.07001
81 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000
82 6D-1 0.00000 -0.05666 0.00000 0.00000 0.00000
83 6D+2 -0.11080 0.00000 0.00000 0.00000 -0.16694
84 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000
85 7 H 1S 0.24509 -0.31256 0.00000 0.00000 -0.29355
86 2S -0.28105 0.14365 0.00000 0.00000 -0.51124
87 3PX 0.00000 0.00000 0.43371 0.54886 0.00000
88 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697
89 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976
90 8 H 1S 0.24509 0.31256 0.00000 0.00000 -0.29355
91 2S -0.28105 -0.14365 0.00000 0.00000 -0.51124
92 3PX 0.00000 0.00000 0.43371 -0.54886 0.00000
93 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697
94 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976
95 9 H 1S -0.24509 -0.31256 0.00000 0.00000 0.29355
96 2S 0.28105 0.14365 0.00000 0.00000 0.51124
97 3PX 0.00000 0.00000 -0.43371 0.54886 0.00000
98 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697
99 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976
100 10 H 1S -0.24509 0.31256 0.00000 0.00000 0.29355
101 2S 0.28105 -0.14365 0.00000 0.00000 0.51124
102 3PX 0.00000 0.00000 -0.43371 -0.54886 0.00000
103 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697
104 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976
81 82 83 84 85
(B2G)--V (B2U)--V (B1U)--V (AG)--V (B3G)--V
Eigenvalues -- 2.10921 2.12410 2.20956 2.23138 2.26127
1 1 C 1S 0.00000 0.05795 -0.05030 -0.00446 -0.07259
2 2S 0.00000 0.52854 -0.09760 0.31482 -0.50546
3 3S 0.00000 -0.37199 2.52090 -0.31349 3.80673
4 4PX -0.08374 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00297 0.04701 -0.09164 -0.21987
6 4PZ 0.00000 -0.23833 -0.60537 0.03982 -0.42414
7 5PX 0.14501 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.83160 0.12629 0.16577 -1.19164
9 5PZ 0.00000 0.61731 -1.59431 -0.08795 -1.67066
10 6D 0 0.00000 -0.12741 0.71760 -0.22965 0.46630
11 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.31150 0.05277 -0.29785 0.14500
13 6D+2 0.00000 0.44089 -0.23190 -0.18667 -0.38562
14 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.05795 -0.05030 -0.00446 0.07259
16 2S 0.00000 -0.52854 -0.09760 0.31482 0.50546
17 3S 0.00000 0.37199 2.52090 -0.31349 -3.80673
18 4PX -0.08374 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00297 -0.04701 0.09164 -0.21987
20 4PZ 0.00000 0.23833 -0.60537 0.03982 0.42414
21 5PX 0.14501 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.83160 -0.12629 -0.16577 -1.19164
23 5PZ 0.00000 -0.61731 -1.59431 -0.08795 1.67066
24 6D 0 0.00000 0.12741 0.71760 -0.22965 -0.46630
25 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.31150 -0.05277 0.29785 0.14500
27 6D+2 0.00000 -0.44089 -0.23190 -0.18667 0.38562
28 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.05795 0.05030 -0.00446 0.07259
30 2S 0.00000 0.52854 0.09760 0.31482 0.50546
31 3S 0.00000 -0.37199 -2.52090 -0.31349 -3.80673
32 4PX 0.08374 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00297 -0.04701 -0.09164 0.21987
34 4PZ 0.00000 0.23833 -0.60537 -0.03982 -0.42414
35 5PX -0.14501 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.83160 -0.12629 0.16577 1.19164
37 5PZ 0.00000 -0.61731 -1.59431 0.08795 -1.67066
38 6D 0 0.00000 -0.12741 -0.71760 -0.22965 -0.46630
39 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.31150 0.05277 0.29785 0.14500
41 6D+2 0.00000 0.44089 0.23190 -0.18667 0.38562
42 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 -0.05795 0.05030 -0.00446 -0.07259
44 2S 0.00000 -0.52854 0.09760 0.31482 -0.50546
45 3S 0.00000 0.37199 -2.52090 -0.31349 3.80673
46 4PX 0.08374 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00297 0.04701 0.09164 0.21987
48 4PZ 0.00000 -0.23833 -0.60537 -0.03982 0.42414
49 5PX -0.14501 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.83160 0.12629 -0.16577 1.19164
51 5PZ 0.00000 0.61731 -1.59431 0.08795 1.67066
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56 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 -0.01461 0.00408 0.00000
58 2S 0.00000 0.00000 -0.51905 -0.75036 0.00000
59 3S 0.00000 0.00000 0.89878 0.84681 0.00000
60 4PX -0.04796 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.58587 0.00000 0.00000 -0.15400
62 4PZ 0.00000 0.00000 -0.04733 0.35284 0.00000
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64 5PY 0.00000 -0.29098 0.00000 0.00000 -0.33581
65 5PZ 0.00000 0.00000 0.06079 -0.24651 0.00000
66 6D 0 0.00000 0.00000 -0.07901 0.13620 0.00000
67 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.08422 0.00000 0.00000 0.09990
69 6D+2 0.00000 0.00000 -0.09028 0.24613 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.01461 0.00408 0.00000
72 2S 0.00000 0.00000 0.51905 -0.75036 0.00000
73 3S 0.00000 0.00000 -0.89878 0.84681 0.00000
74 4PX 0.04796 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.58587 0.00000 0.00000 0.15400
76 4PZ 0.00000 0.00000 -0.04733 -0.35284 0.00000
77 5PX 0.37125 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.29098 0.00000 0.00000 0.33581
79 5PZ 0.00000 0.00000 0.06079 0.24651 0.00000
80 6D 0 0.00000 0.00000 0.07901 0.13620 0.00000
81 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.08422 0.00000 0.00000 0.09990
83 6D+2 0.00000 0.00000 0.09028 0.24613 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.17578 -0.15740 0.01518 -0.06267
86 2S 0.00000 -0.34412 0.20284 -0.04759 0.61420
87 3PX -0.30290 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.03474 -0.07878 -0.07386 -0.27836
89 3PZ 0.00000 -0.19996 -0.01834 0.40471 -0.16425
90 8 H 1S 0.00000 0.17578 -0.15740 0.01518 0.06267
91 2S 0.00000 0.34412 0.20284 -0.04759 -0.61420
92 3PX -0.30290 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.03474 0.07878 0.07386 -0.27836
94 3PZ 0.00000 0.19996 -0.01834 0.40471 0.16425
95 9 H 1S 0.00000 -0.17578 0.15740 0.01518 0.06267
96 2S 0.00000 -0.34412 -0.20284 -0.04759 -0.61420
97 3PX 0.30290 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.03474 0.07878 -0.07386 0.27836
99 3PZ 0.00000 0.19996 -0.01834 -0.40471 -0.16425
100 10 H 1S 0.00000 0.17578 0.15740 0.01518 -0.06267
101 2S 0.00000 0.34412 -0.20284 -0.04759 0.61420
102 3PX 0.30290 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.03474 -0.07878 0.07386 0.27836
104 3PZ 0.00000 -0.19996 -0.01834 -0.40471 0.16425
86 87 88 89 90
(AU)--V (B2U)--V (B3U)--V (B3G)--V (AG)--V
Eigenvalues -- 2.27814 2.34749 2.44763 2.47070 2.52761
1 1 C 1S 0.00000 0.03426 0.00000 -0.03862 -0.00323
2 2S 0.00000 0.21039 0.00000 0.50119 0.06792
3 3S 0.00000 -1.61213 0.00000 2.20401 -0.01951
4 4PX 0.01517 0.00000 0.07429 0.00000 0.00000
5 4PY 0.00000 0.08650 0.00000 0.10619 0.57224
6 4PZ 0.00000 -0.36216 0.00000 -0.22699 0.08854
7 5PX 0.00999 0.00000 0.11082 0.00000 0.00000
8 5PY 0.00000 0.52895 0.00000 -1.46012 0.43417
9 5PZ 0.00000 -0.56890 0.00000 0.48110 0.17056
10 6D 0 0.00000 -0.49634 0.00000 0.68636 0.07765
11 6D+1 -0.44282 0.00000 0.05733 0.00000 0.00000
12 6D-1 0.00000 -0.02218 0.00000 -0.29716 0.24418
13 6D+2 0.00000 0.03184 0.00000 -0.20087 0.06568
14 6D-2 -0.48402 0.00000 -0.34127 0.00000 0.00000
15 2 C 1S 0.00000 -0.03426 0.00000 0.03862 -0.00323
16 2S 0.00000 -0.21039 0.00000 -0.50119 0.06792
17 3S 0.00000 1.61213 0.00000 -2.20401 -0.01951
18 4PX -0.01517 0.00000 0.07429 0.00000 0.00000
19 4PY 0.00000 0.08650 0.00000 0.10619 -0.57224
20 4PZ 0.00000 0.36216 0.00000 0.22699 0.08854
21 5PX -0.00999 0.00000 0.11082 0.00000 0.00000
22 5PY 0.00000 0.52895 0.00000 -1.46012 -0.43417
23 5PZ 0.00000 0.56890 0.00000 -0.48110 0.17056
24 6D 0 0.00000 0.49634 0.00000 -0.68636 0.07765
25 6D+1 0.44282 0.00000 0.05733 0.00000 0.00000
26 6D-1 0.00000 -0.02218 0.00000 -0.29716 -0.24418
27 6D+2 0.00000 -0.03184 0.00000 0.20087 0.06568
28 6D-2 -0.48402 0.00000 0.34127 0.00000 0.00000
29 3 C 1S 0.00000 0.03426 0.00000 0.03862 -0.00323
30 2S 0.00000 0.21039 0.00000 -0.50119 0.06792
31 3S 0.00000 -1.61213 0.00000 -2.20401 -0.01951
32 4PX -0.01517 0.00000 0.07429 0.00000 0.00000
33 4PY 0.00000 0.08650 0.00000 -0.10619 0.57224
34 4PZ 0.00000 0.36216 0.00000 -0.22699 -0.08854
35 5PX -0.00999 0.00000 0.11082 0.00000 0.00000
36 5PY 0.00000 0.52895 0.00000 1.46012 0.43417
37 5PZ 0.00000 0.56890 0.00000 0.48110 -0.17056
38 6D 0 0.00000 -0.49634 0.00000 -0.68636 0.07765
39 6D+1 -0.44282 0.00000 -0.05733 0.00000 0.00000
40 6D-1 0.00000 0.02218 0.00000 -0.29716 -0.24418
41 6D+2 0.00000 0.03184 0.00000 0.20087 0.06568
42 6D-2 0.48402 0.00000 -0.34127 0.00000 0.00000
43 4 C 1S 0.00000 -0.03426 0.00000 -0.03862 -0.00323
44 2S 0.00000 -0.21039 0.00000 0.50119 0.06792
45 3S 0.00000 1.61213 0.00000 2.20401 -0.01951
46 4PX 0.01517 0.00000 0.07429 0.00000 0.00000
47 4PY 0.00000 0.08650 0.00000 -0.10619 -0.57224
48 4PZ 0.00000 -0.36216 0.00000 0.22699 -0.08854
49 5PX 0.00999 0.00000 0.11082 0.00000 0.00000
50 5PY 0.00000 0.52895 0.00000 1.46012 -0.43417
51 5PZ 0.00000 -0.56890 0.00000 -0.48110 -0.17056
52 6D 0 0.00000 0.49634 0.00000 0.68636 0.07765
53 6D+1 0.44282 0.00000 -0.05733 0.00000 0.00000
54 6D-1 0.00000 0.02218 0.00000 -0.29716 0.24418
55 6D+2 0.00000 -0.03184 0.00000 -0.20087 0.06568
56 6D-2 0.48402 0.00000 0.34127 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513
58 2S 0.00000 0.00000 0.00000 0.00000 -0.31777
59 3S 0.00000 0.00000 0.00000 0.00000 1.44176
60 4PX 0.00000 0.00000 0.02198 0.00000 0.00000
61 4PY 0.00000 -0.08083 0.00000 -0.22484 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09092
63 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000
64 5PY 0.00000 1.62168 0.00000 -1.79240 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.70263
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261
67 6D+1 0.00000 0.00000 0.74745 0.00000 0.00000
68 6D-1 0.00000 -0.19901 0.00000 0.16473 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270
70 6D-2 -0.03883 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513
72 2S 0.00000 0.00000 0.00000 0.00000 -0.31777
73 3S 0.00000 0.00000 0.00000 0.00000 1.44176
74 4PX 0.00000 0.00000 0.02198 0.00000 0.00000
75 4PY 0.00000 -0.08083 0.00000 0.22484 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.09092
77 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000
78 5PY 0.00000 1.62168 0.00000 1.79240 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.70263
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261
81 6D+1 0.00000 0.00000 -0.74745 0.00000 0.00000
82 6D-1 0.00000 0.19901 0.00000 0.16473 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270
84 6D-2 0.03883 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.14931 0.00000 -0.07939 -0.44087
86 2S 0.00000 0.07403 0.00000 -0.03573 -0.32446
87 3PX 0.48653 0.00000 0.12457 0.00000 0.00000
88 3PY 0.00000 -0.31931 0.00000 0.44295 0.53307
89 3PZ 0.00000 0.36585 0.00000 0.00681 0.19953
90 8 H 1S 0.00000 -0.14931 0.00000 0.07939 -0.44087
91 2S 0.00000 -0.07403 0.00000 0.03573 -0.32446
92 3PX -0.48653 0.00000 0.12457 0.00000 0.00000
93 3PY 0.00000 -0.31931 0.00000 0.44295 -0.53307
94 3PZ 0.00000 -0.36585 0.00000 -0.00681 0.19953
95 9 H 1S 0.00000 0.14931 0.00000 0.07939 -0.44087
96 2S 0.00000 0.07403 0.00000 0.03573 -0.32446
97 3PX -0.48653 0.00000 0.12457 0.00000 0.00000
98 3PY 0.00000 -0.31931 0.00000 -0.44295 0.53307
99 3PZ 0.00000 -0.36585 0.00000 0.00681 -0.19953
100 10 H 1S 0.00000 -0.14931 0.00000 -0.07939 -0.44087
101 2S 0.00000 -0.07403 0.00000 -0.03573 -0.32446
102 3PX 0.48653 0.00000 0.12457 0.00000 0.00000
103 3PY 0.00000 -0.31931 0.00000 -0.44295 -0.53307
104 3PZ 0.00000 0.36585 0.00000 -0.00681 -0.19953
91 92 93 94 95
(B1U)--V (B1G)--V (B2G)--V (B2U)--V (B3G)--V
Eigenvalues -- 2.53877 2.54889 2.69978 2.81791 2.85145
1 1 C 1S 0.00155 0.00000 0.00000 0.00224 -0.05603
2 2S 0.15242 0.00000 0.00000 -0.47737 -0.59164
3 3S -1.07487 0.00000 0.00000 -0.47077 1.90273
4 4PX 0.00000 -0.15778 0.06884 0.00000 0.00000
5 4PY 0.58048 0.00000 0.00000 -0.52835 0.41430
6 4PZ 0.10219 0.00000 0.00000 -0.26011 0.06548
7 5PX 0.00000 -0.08306 0.21589 0.00000 0.00000
8 5PY 0.55959 0.00000 0.00000 -0.37703 0.52714
9 5PZ 0.67657 0.00000 0.00000 -0.22026 -1.89844
10 6D 0 0.09674 0.00000 0.00000 0.16796 -0.22168
11 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000
12 6D-1 0.18409 0.00000 0.00000 -0.39789 -0.19538
13 6D+2 -0.00779 0.00000 0.00000 0.35134 -0.45089
14 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000
15 2 C 1S 0.00155 0.00000 0.00000 -0.00224 0.05603
16 2S 0.15242 0.00000 0.00000 0.47737 0.59164
17 3S -1.07487 0.00000 0.00000 0.47077 -1.90273
18 4PX 0.00000 0.15778 0.06884 0.00000 0.00000
19 4PY -0.58048 0.00000 0.00000 -0.52835 0.41430
20 4PZ 0.10219 0.00000 0.00000 0.26011 -0.06548
21 5PX 0.00000 0.08306 0.21589 0.00000 0.00000
22 5PY -0.55959 0.00000 0.00000 -0.37703 0.52714
23 5PZ 0.67657 0.00000 0.00000 0.22026 1.89844
24 6D 0 0.09674 0.00000 0.00000 -0.16796 0.22168
25 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000
26 6D-1 -0.18409 0.00000 0.00000 -0.39789 -0.19538
27 6D+2 -0.00779 0.00000 0.00000 -0.35134 0.45089
28 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000
29 3 C 1S -0.00155 0.00000 0.00000 0.00224 0.05603
30 2S -0.15242 0.00000 0.00000 -0.47737 0.59164
31 3S 1.07487 0.00000 0.00000 -0.47077 -1.90273
32 4PX 0.00000 -0.15778 -0.06884 0.00000 0.00000
33 4PY -0.58048 0.00000 0.00000 -0.52835 -0.41430
34 4PZ 0.10219 0.00000 0.00000 0.26011 0.06548
35 5PX 0.00000 -0.08306 -0.21589 0.00000 0.00000
36 5PY -0.55959 0.00000 0.00000 -0.37703 -0.52714
37 5PZ 0.67657 0.00000 0.00000 0.22026 -1.89844
38 6D 0 -0.09674 0.00000 0.00000 0.16796 0.22168
39 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000
40 6D-1 0.18409 0.00000 0.00000 0.39789 -0.19538
41 6D+2 0.00779 0.00000 0.00000 0.35134 0.45089
42 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000
43 4 C 1S -0.00155 0.00000 0.00000 -0.00224 -0.05603
44 2S -0.15242 0.00000 0.00000 0.47737 -0.59164
45 3S 1.07487 0.00000 0.00000 0.47077 1.90273
46 4PX 0.00000 0.15778 -0.06884 0.00000 0.00000
47 4PY 0.58048 0.00000 0.00000 -0.52835 -0.41430
48 4PZ 0.10219 0.00000 0.00000 -0.26011 -0.06548
49 5PX 0.00000 0.08306 -0.21589 0.00000 0.00000
50 5PY 0.55959 0.00000 0.00000 -0.37703 -0.52714
51 5PZ 0.67657 0.00000 0.00000 -0.22026 1.89844
52 6D 0 -0.09674 0.00000 0.00000 -0.16796 -0.22168
53 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000
54 6D-1 -0.18409 0.00000 0.00000 0.39789 -0.19538
55 6D+2 0.00779 0.00000 0.00000 -0.35134 -0.45089
56 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000
57 5 N 1S -0.03149 0.00000 0.00000 0.00000 0.00000
58 2S -0.43884 0.00000 0.00000 0.00000 0.00000
59 3S 1.54263 0.00000 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 -0.03631 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 -0.10149 -0.46784
62 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 -0.43733 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.04705 1.63716
65 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.36549 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.10067 -0.35917
69 6D+2 -0.31987 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000
71 6 N 1S 0.03149 0.00000 0.00000 0.00000 0.00000
72 2S 0.43884 0.00000 0.00000 0.00000 0.00000
73 3S -1.54263 0.00000 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.03631 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.10149 0.46784
76 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.43733 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.04705 -1.63716
79 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000
80 6D 0 -0.36549 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.10067 -0.35917
83 6D+2 0.31987 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000
85 7 H 1S -0.40390 0.00000 0.00000 0.85586 -0.30781
86 2S -0.39577 0.00000 0.00000 0.38272 0.06313
87 3PX 0.00000 0.05798 0.24287 0.00000 0.00000
88 3PY 0.54765 0.00000 0.00000 -0.64771 0.02495
89 3PZ 0.18196 0.00000 0.00000 -0.48160 0.46983
90 8 H 1S -0.40390 0.00000 0.00000 -0.85586 0.30781
91 2S -0.39577 0.00000 0.00000 -0.38272 -0.06313
92 3PX 0.00000 -0.05798 0.24287 0.00000 0.00000
93 3PY -0.54765 0.00000 0.00000 -0.64771 0.02495
94 3PZ 0.18196 0.00000 0.00000 0.48160 -0.46983
95 9 H 1S 0.40390 0.00000 0.00000 0.85586 0.30781
96 2S 0.39577 0.00000 0.00000 0.38272 -0.06313
97 3PX 0.00000 0.05798 -0.24287 0.00000 0.00000
98 3PY -0.54765 0.00000 0.00000 -0.64771 -0.02495
99 3PZ 0.18196 0.00000 0.00000 0.48160 0.46983
100 10 H 1S 0.40390 0.00000 0.00000 -0.85586 -0.30781
101 2S 0.39577 0.00000 0.00000 -0.38272 0.06313
102 3PX 0.00000 -0.05798 -0.24287 0.00000 0.00000
103 3PY 0.54765 0.00000 0.00000 -0.64771 -0.02495
104 3PZ 0.18196 0.00000 0.00000 -0.48160 -0.46983
96 97 98 99 100
(AU)--V (B1U)--V (AG)--V (B2U)--V (AG)--V
Eigenvalues -- 2.85629 2.87712 2.89885 3.13151 3.17666
1 1 C 1S 0.00000 -0.05405 0.00481 -0.00943 0.02725
2 2S 0.00000 0.00896 -0.51745 -0.50207 0.07390
3 3S 0.00000 2.90894 -0.96607 -0.55701 -0.54949
4 4PX -0.01598 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00686 -0.17801 0.48604 0.25872
6 4PZ 0.00000 0.34667 -0.33003 -0.08853 -0.34811
7 5PX 0.01764 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.05557 0.10210 0.21483 0.23668
9 5PZ 0.00000 -0.94512 -0.15399 -0.39093 -0.16679
10 6D 0 0.00000 -0.23432 0.13019 0.24669 -0.45398
11 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.43950 -0.32412 0.25438 0.20808
13 6D+2 0.00000 -0.67086 0.38703 0.15213 -0.07925
14 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.05405 0.00481 0.00943 0.02725
16 2S 0.00000 0.00896 -0.51745 0.50207 0.07390
17 3S 0.00000 2.90894 -0.96607 0.55701 -0.54949
18 4PX 0.01598 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00686 0.17801 0.48604 -0.25872
20 4PZ 0.00000 0.34667 -0.33003 0.08853 -0.34811
21 5PX -0.01764 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.05557 -0.10210 0.21483 -0.23668
23 5PZ 0.00000 -0.94512 -0.15399 0.39093 -0.16679
24 6D 0 0.00000 -0.23432 0.13019 -0.24669 -0.45398
25 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.43950 0.32412 0.25438 -0.20808
27 6D+2 0.00000 -0.67086 0.38703 -0.15213 -0.07925
28 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.05405 0.00481 -0.00943 0.02725
30 2S 0.00000 -0.00896 -0.51745 -0.50207 0.07390
31 3S 0.00000 -2.90894 -0.96607 -0.55701 -0.54949
32 4PX 0.01598 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.00686 -0.17801 0.48604 0.25872
34 4PZ 0.00000 0.34667 0.33003 0.08853 0.34811
35 5PX -0.01764 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.05557 0.10210 0.21483 0.23668
37 5PZ 0.00000 -0.94512 0.15399 0.39093 0.16679
38 6D 0 0.00000 0.23432 0.13019 0.24669 -0.45398
39 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.43950 0.32412 -0.25438 -0.20808
41 6D+2 0.00000 0.67086 0.38703 0.15213 -0.07925
42 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.05405 0.00481 0.00943 0.02725
44 2S 0.00000 -0.00896 -0.51745 0.50207 0.07390
45 3S 0.00000 -2.90894 -0.96607 0.55701 -0.54949
46 4PX -0.01598 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00686 0.17801 0.48604 -0.25872
48 4PZ 0.00000 0.34667 0.33003 -0.08853 0.34811
49 5PX 0.01764 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.05557 -0.10210 0.21483 -0.23668
51 5PZ 0.00000 -0.94512 0.15399 -0.39093 0.16679
52 6D 0 0.00000 0.23432 0.13019 -0.24669 -0.45398
53 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.43950 -0.32412 -0.25438 0.20808
55 6D+2 0.00000 0.67086 0.38703 -0.15213 -0.07925
56 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.03646 -0.05041 0.00000 -0.04038
58 2S 0.00000 -0.27371 -0.71779 0.00000 -0.34112
59 3S 0.00000 -1.45434 1.96611 0.00000 1.52027
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.13675 0.00000
62 4PZ 0.00000 0.34112 0.02406 0.00000 0.00011
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 1.19524 0.00000
65 5PZ 0.00000 0.85242 -0.84998 0.00000 -0.17263
66 6D 0 0.00000 -0.19987 0.43874 0.00000 -0.54909
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.96650 0.00000
69 6D+2 0.00000 0.39866 -0.36109 0.00000 -0.68002
70 6D-2 0.80382 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.03646 -0.05041 0.00000 -0.04038
72 2S 0.00000 0.27371 -0.71779 0.00000 -0.34112
73 3S 0.00000 1.45434 1.96611 0.00000 1.52027
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.13675 0.00000
76 4PZ 0.00000 0.34112 -0.02406 0.00000 -0.00011
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 1.19524 0.00000
79 5PZ 0.00000 0.85242 0.84998 0.00000 0.17263
80 6D 0 0.00000 0.19987 0.43874 0.00000 -0.54909
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.96650 0.00000
83 6D+2 0.00000 -0.39866 -0.36109 0.00000 -0.68002
84 6D-2 -0.80382 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.43517 0.69002 -0.05564 -0.11807
86 2S 0.00000 -0.16730 0.21224 -0.03795 0.02201
87 3PX -0.01797 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.10738 -0.52118 0.15644 -0.07945
89 3PZ 0.00000 0.52621 -0.33163 -0.04617 0.26413
90 8 H 1S 0.00000 -0.43517 0.69002 0.05564 -0.11807
91 2S 0.00000 -0.16730 0.21224 0.03795 0.02201
92 3PX 0.01797 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.10738 0.52118 0.15644 0.07945
94 3PZ 0.00000 0.52621 -0.33163 0.04617 0.26413
95 9 H 1S 0.00000 0.43517 0.69002 -0.05564 -0.11807
96 2S 0.00000 0.16730 0.21224 -0.03795 0.02201
97 3PX 0.01797 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 -0.10738 -0.52118 0.15644 -0.07945
99 3PZ 0.00000 0.52621 0.33163 0.04617 -0.26413
100 10 H 1S 0.00000 0.43517 0.69002 0.05564 -0.11807
101 2S 0.00000 0.16730 0.21224 0.03795 0.02201
102 3PX -0.01797 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.10738 0.52118 0.15644 0.07945
104 3PZ 0.00000 0.52621 0.33163 -0.04617 -0.26413
101 102 103 104
(B1U)--V (B3G)--V (B3G)--V (B1U)--V
Eigenvalues -- 3.20414 3.23599 3.32525 3.77329
1 1 C 1S 0.01988 -0.03369 -0.02656 0.00292
2 2S -0.58007 0.05392 0.11043 -0.10175
3 3S -2.31451 1.36091 1.23726 0.23129
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.06776 -0.23386 0.40008 0.25539
6 4PZ -0.04839 0.47576 0.22636 0.20287
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.90985 -0.60329 0.12618 0.44549
9 5PZ 0.27971 0.16703 -0.23887 -0.13486
10 6D 0 -0.47652 -0.44882 -0.03525 -0.50156
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.45903 -0.32789 1.12829 1.08378
13 6D+2 0.17228 -0.50918 -0.39637 -0.28288
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01988 0.03369 0.02656 0.00292
16 2S -0.58007 -0.05392 -0.11043 -0.10175
17 3S -2.31451 -1.36091 -1.23726 0.23129
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY -0.06776 -0.23386 0.40008 -0.25539
20 4PZ -0.04839 -0.47576 -0.22636 0.20287
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY -0.90985 -0.60329 0.12618 -0.44549
23 5PZ 0.27971 -0.16703 0.23887 -0.13486
24 6D 0 -0.47652 0.44882 0.03525 -0.50156
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.45903 -0.32789 1.12829 -1.08378
27 6D+2 0.17228 0.50918 0.39637 -0.28288
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01988 0.03369 0.02656 -0.00292
30 2S 0.58007 -0.05392 -0.11043 0.10175
31 3S 2.31451 -1.36091 -1.23726 -0.23129
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY -0.06776 0.23386 -0.40008 -0.25539
34 4PZ -0.04839 0.47576 0.22636 0.20287
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY -0.90985 0.60329 -0.12618 -0.44549
37 5PZ 0.27971 0.16703 -0.23887 -0.13486
38 6D 0 0.47652 0.44882 0.03525 0.50156
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.45903 -0.32789 1.12829 1.08378
41 6D+2 -0.17228 0.50918 0.39637 0.28288
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01988 -0.03369 -0.02656 -0.00292
44 2S 0.58007 0.05392 0.11043 0.10175
45 3S 2.31451 1.36091 1.23726 -0.23129
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY 0.06776 0.23386 -0.40008 0.25539
48 4PZ -0.04839 -0.47576 -0.22636 0.20287
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY 0.90985 0.60329 -0.12618 0.44549
51 5PZ 0.27971 -0.16703 0.23887 -0.13486
52 6D 0 0.47652 -0.44882 -0.03525 0.50156
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.45903 -0.32789 1.12829 -1.08378
55 6D+2 -0.17228 -0.50918 -0.39637 0.28288
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.07845 0.00000 0.00000 -0.00974
58 2S -1.11783 0.00000 0.00000 0.28270
59 3S 3.36716 0.00000 0.00000 0.80351
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.32079 0.38927 0.00000
62 4PZ 0.12794 0.00000 0.00000 -0.07267
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -1.15058 0.13611 0.00000
65 5PZ -1.00185 0.00000 0.00000 0.15944
66 6D 0 -0.03461 0.00000 0.00000 -0.77449
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.95064 -0.08546 0.00000
69 6D+2 -0.57056 0.00000 0.00000 -0.56450
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.07845 0.00000 0.00000 0.00974
72 2S 1.11783 0.00000 0.00000 -0.28270
73 3S -3.36716 0.00000 0.00000 -0.80351
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.32079 -0.38927 0.00000
76 4PZ 0.12794 0.00000 0.00000 -0.07267
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 1.15058 -0.13611 0.00000
79 5PZ -1.00185 0.00000 0.00000 0.15944
80 6D 0 0.03461 0.00000 0.00000 0.77449
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.95064 -0.08546 0.00000
83 6D+2 0.57056 0.00000 0.00000 0.56450
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.46538 -0.18445 -1.04590 -0.79594
86 2S -0.02062 0.00099 -0.17390 -0.12926
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY -0.51571 -0.02155 0.69468 0.36750
89 3PZ 0.02821 0.30544 0.22769 0.24444
90 8 H 1S 0.46538 0.18445 1.04590 -0.79594
91 2S -0.02062 -0.00099 0.17390 -0.12926
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY 0.51571 -0.02155 0.69468 -0.36750
94 3PZ 0.02821 -0.30544 -0.22769 0.24444
95 9 H 1S -0.46538 0.18445 1.04590 0.79594
96 2S 0.02062 -0.00099 0.17390 0.12926
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY 0.51571 0.02155 -0.69468 -0.36750
99 3PZ 0.02821 0.30544 0.22769 0.24444
100 10 H 1S -0.46538 -0.18445 -1.04590 0.79594
101 2S 0.02062 0.00099 -0.17390 0.12926
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY -0.51571 0.02155 -0.69468 0.36750
104 3PZ 0.02821 -0.30544 -0.22769 0.24444
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.06168
2 2S -0.11258 0.30530
3 3S -0.11157 0.20789 0.16497
4 4PX 0.00000 0.00000 0.00000 0.29889
5 4PY -0.00400 -0.00187 0.03436 0.00000 0.39222
6 4PZ 0.00534 -0.01141 -0.02417 0.00000 0.00524
7 5PX 0.00000 0.00000 0.00000 0.21698 0.00000
8 5PY -0.00791 0.00842 0.01254 0.00000 0.12611
9 5PZ 0.02164 -0.03811 -0.03592 0.00000 0.01944
10 6D 0 -0.00219 0.00568 0.00564 0.00000 0.00283
11 6D+1 0.00000 0.00000 0.00000 -0.00731 0.00000
12 6D-1 0.00176 -0.00382 0.00018 0.00000 0.03030
13 6D+2 0.00272 -0.00866 -0.00292 0.00000 0.01004
14 6D-2 0.00000 0.00000 0.00000 -0.01745 0.00000
15 2 C 1S -0.00334 0.00549 0.01769 0.00000 -0.01331
16 2S 0.00549 -0.01074 -0.02593 0.00000 0.03502
17 3S 0.01769 -0.02593 -0.02290 0.00000 0.04844
18 4PX 0.00000 0.00000 0.00000 -0.03161 0.00000
19 4PY 0.01331 -0.03502 -0.04844 0.00000 0.05502
20 4PZ 0.00419 -0.00599 -0.02266 0.00000 0.01560
21 5PX 0.00000 0.00000 0.00000 -0.04204 0.00000
22 5PY 0.02307 -0.04556 -0.03666 0.00000 0.05350
23 5PZ -0.01067 0.01387 0.00777 0.00000 0.01216
24 6D 0 0.00352 -0.00813 -0.00279 0.00000 0.01541
25 6D+1 0.00000 0.00000 0.00000 0.01442 0.00000
26 6D-1 0.00282 -0.00704 -0.00620 0.00000 0.01149
27 6D+2 0.00102 -0.00322 0.00143 0.00000 0.01139
28 6D-2 0.00000 0.00000 0.00000 0.01315 0.00000
29 3 C 1S 0.01638 -0.03424 -0.00081 0.00000 0.00193
30 2S -0.03424 0.06575 0.00482 0.00000 -0.00867
31 3S -0.00081 0.00482 -0.02126 0.00000 -0.00577
32 4PX 0.00000 0.00000 0.00000 0.20394 0.00000
33 4PY 0.00193 -0.00867 -0.00577 0.00000 0.01465
34 4PZ -0.07583 0.15753 0.14681 0.00000 -0.00055
35 5PX 0.00000 0.00000 0.00000 0.13965 0.00000
36 5PY 0.00995 -0.01870 -0.01899 0.00000 0.00826
37 5PZ -0.01028 0.02607 0.02238 0.00000 0.00393
38 6D 0 -0.00983 0.01902 0.01635 0.00000 0.00049
39 6D+1 0.00000 0.00000 0.00000 0.01925 0.00000
40 6D-1 -0.00069 0.00130 0.00378 0.00000 0.02050
41 6D+2 -0.00213 0.00552 0.00744 0.00000 -0.00076
42 6D-2 0.00000 0.00000 0.00000 -0.00251 0.00000
43 4 C 1S -0.00334 0.00727 -0.00554 0.00000 -0.00735
44 2S 0.00727 -0.01525 -0.00039 0.00000 0.01366
45 3S -0.00554 -0.00039 0.01727 0.00000 0.02538
46 4PX 0.00000 0.00000 0.00000 -0.12656 0.00000
47 4PY 0.00735 -0.01366 -0.02538 0.00000 0.00810
48 4PZ 0.00350 -0.01048 -0.01171 0.00000 0.02440
49 5PX 0.00000 0.00000 0.00000 -0.11937 0.00000
50 5PY -0.00374 0.00695 0.00687 0.00000 -0.00336
51 5PZ -0.00154 -0.00338 0.00168 0.00000 0.01808
52 6D 0 -0.00129 0.00243 0.00418 0.00000 -0.00010
53 6D+1 0.00000 0.00000 0.00000 -0.00248 0.00000
54 6D-1 0.00132 -0.00331 -0.00552 0.00000 0.00379
55 6D+2 -0.00045 0.00061 0.00166 0.00000 0.00042
56 6D-2 0.00000 0.00000 0.00000 -0.00179 0.00000
57 5 N 1S 0.01267 -0.02123 0.01090 0.00000 0.05014
58 2S -0.02102 0.03446 -0.01306 0.00000 -0.10125
59 3S -0.02118 0.01875 -0.01410 0.00000 -0.08307
60 4PX 0.00000 0.00000 0.00000 0.20398 0.00000
61 4PY -0.06271 0.13481 0.09307 0.00000 -0.23194
62 4PZ 0.04425 -0.10266 -0.02789 0.00000 0.17238
63 5PX 0.00000 0.00000 0.00000 0.14288 0.00000
64 5PY -0.03001 0.05774 0.03902 0.00000 -0.10112
65 5PZ 0.03183 -0.06941 -0.01870 0.00000 0.10478
66 6D 0 -0.00138 0.00290 0.00024 0.00000 -0.01130
67 6D+1 0.00000 0.00000 0.00000 -0.01562 0.00000
68 6D-1 0.00746 -0.01536 -0.01078 0.00000 0.02137
69 6D+2 0.00410 -0.00689 -0.00285 0.00000 0.00173
70 6D-2 0.00000 0.00000 0.00000 0.01328 0.00000
71 6 N 1S -0.00121 0.00104 -0.00967 0.00000 -0.00364
72 2S 0.00152 -0.00132 0.01584 0.00000 0.00596
73 3S 0.00507 -0.00402 0.02467 0.00000 0.02496
74 4PX 0.00000 0.00000 0.00000 -0.00308 0.00000
75 4PY 0.00674 -0.01598 -0.03714 0.00000 0.00960
76 4PZ 0.01819 -0.03645 -0.08546 0.00000 0.00642
77 5PX 0.00000 0.00000 0.00000 -0.01205 0.00000
78 5PY 0.00392 -0.00744 -0.01689 0.00000 0.00994
79 5PZ 0.01797 -0.03534 -0.07211 0.00000 0.00611
80 6D 0 -0.00068 0.00163 -0.00068 0.00000 0.00069
81 6D+1 0.00000 0.00000 0.00000 0.00183 0.00000
82 6D-1 -0.00113 0.00247 -0.00041 0.00000 -0.00137
83 6D+2 -0.00147 0.00283 0.00381 0.00000 0.00125
84 6D-2 0.00000 0.00000 0.00000 0.01328 0.00000
85 7 H 1S -0.08254 0.16187 0.12503 0.00000 0.28582
86 2S -0.01191 0.02763 0.02125 0.00000 0.09223
87 3PX 0.00000 0.00000 0.00000 0.01024 0.00000
88 3PY 0.00959 -0.01715 -0.01228 0.00000 -0.01492
89 3PZ 0.00540 -0.01025 -0.00877 0.00000 -0.01558
90 8 H 1S -0.00760 0.02547 0.01117 0.00000 -0.04101
91 2S 0.00262 0.00127 -0.00428 0.00000 -0.02919
92 3PX 0.00000 0.00000 0.00000 -0.00141 0.00000
93 3PY -0.00034 0.00105 -0.00024 0.00000 -0.00012
94 3PZ -0.00007 0.00022 -0.00055 0.00000 -0.00182
95 9 H 1S 0.01741 -0.04082 -0.07399 0.00000 -0.01692
96 2S 0.00898 -0.01856 -0.02852 0.00000 -0.02445
97 3PX 0.00000 0.00000 0.00000 0.00706 0.00000
98 3PY -0.00100 0.00187 0.00468 0.00000 -0.00246
99 3PZ -0.00112 0.00240 0.00060 0.00000 -0.00101
100 10 H 1S -0.00121 0.00226 0.01338 0.00000 -0.00578
101 2S -0.00193 0.00322 0.00398 0.00000 -0.00027
102 3PX 0.00000 0.00000 0.00000 -0.00459 0.00000
103 3PY -0.00010 0.00024 0.00158 0.00000 -0.00090
104 3PZ 0.00001 0.00003 0.00146 0.00000 0.00041
6 7 8 9 10
6 4PZ 0.41336
7 5PX 0.00000 0.16063
8 5PY 0.03079 0.00000 0.05584
9 5PZ 0.10706 0.00000 0.01059 0.03784
10 6D 0 -0.02671 0.00000 -0.00526 -0.00607 0.00372
11 6D+1 0.00000 -0.00502 0.00000 0.00000 0.00000
12 6D-1 -0.00577 0.00000 0.01226 -0.00007 -0.00088
13 6D+2 -0.01530 0.00000 -0.00072 -0.00195 0.00198
14 6D-2 0.00000 -0.01220 0.00000 0.00000 0.00000
15 2 C 1S 0.00419 0.00000 -0.02307 -0.01067 0.00352
16 2S -0.00599 0.00000 0.04556 0.01387 -0.00813
17 3S -0.02266 0.00000 0.03666 0.00777 -0.00279
18 4PX 0.00000 -0.04204 0.00000 0.00000 0.00000
19 4PY -0.01560 0.00000 0.05350 -0.01216 -0.01541
20 4PZ -0.00177 0.00000 0.01854 0.01051 -0.00748
21 5PX 0.00000 -0.04236 0.00000 0.00000 0.00000
22 5PY -0.01854 0.00000 0.01896 0.00053 -0.00129
23 5PZ 0.01051 0.00000 -0.00053 0.00477 0.00013
24 6D 0 -0.00748 0.00000 0.00129 0.00013 0.00181
25 6D+1 0.00000 0.01201 0.00000 0.00000 0.00000
26 6D-1 -0.00689 0.00000 0.00499 -0.00103 -0.00024
27 6D+2 -0.00212 0.00000 -0.00011 0.00016 0.00154
28 6D-2 0.00000 0.00883 0.00000 0.00000 0.00000
29 3 C 1S 0.07583 0.00000 0.00995 0.01028 -0.00983
30 2S -0.15753 0.00000 -0.01870 -0.02607 0.01902
31 3S -0.14681 0.00000 -0.01899 -0.02238 0.01635
32 4PX 0.00000 0.13965 0.00000 0.00000 0.00000
33 4PY 0.00055 0.00000 0.00826 -0.00393 0.00049
34 4PZ -0.31551 0.00000 -0.02596 -0.10797 0.02207
35 5PX 0.00000 0.09765 0.00000 0.00000 0.00000
36 5PY 0.02596 0.00000 -0.00292 0.01173 0.00098
37 5PZ -0.10797 0.00000 -0.01173 -0.02760 0.00945
38 6D 0 -0.02207 0.00000 0.00098 -0.00945 0.00128
39 6D+1 0.00000 0.01475 0.00000 0.00000 0.00000
40 6D-1 0.00045 0.00000 0.00835 0.00037 -0.00010
41 6D+2 -0.00832 0.00000 0.00022 -0.00474 0.00020
42 6D-2 0.00000 -0.00003 0.00000 0.00000 0.00000
43 4 C 1S -0.00350 0.00000 0.00374 0.00154 -0.00129
44 2S 0.01048 0.00000 -0.00695 0.00338 0.00243
45 3S 0.01171 0.00000 -0.00687 -0.00168 0.00418
46 4PX 0.00000 -0.11937 0.00000 0.00000 0.00000
47 4PY 0.02440 0.00000 -0.00336 0.01808 0.00010
48 4PZ -0.01467 0.00000 0.01420 0.00387 0.00398
49 5PX 0.00000 -0.10534 0.00000 0.00000 0.00000
50 5PY 0.01420 0.00000 0.00420 0.00032 -0.00238
51 5PZ 0.00387 0.00000 0.00032 0.00303 0.00271
52 6D 0 -0.00398 0.00000 0.00238 -0.00271 -0.00018
53 6D+1 0.00000 -0.00229 0.00000 0.00000 0.00000
54 6D-1 -0.00060 0.00000 0.00247 0.00071 -0.00069
55 6D+2 -0.00225 0.00000 0.00162 -0.00162 -0.00010
56 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000
57 5 N 1S -0.02977 0.00000 0.00896 -0.00717 0.00059
58 2S 0.06090 0.00000 -0.03171 0.01445 0.00028
59 3S 0.04615 0.00000 -0.03224 0.01104 0.00353
60 4PX 0.00000 0.14121 0.00000 0.00000 0.00000
61 4PY 0.15065 0.00000 -0.09590 0.01175 0.00462
62 4PZ -0.09519 0.00000 -0.02205 0.00605 0.03354
63 5PX 0.00000 0.10015 0.00000 0.00000 0.00000
64 5PY 0.07317 0.00000 -0.04141 0.00735 0.00173
65 5PZ -0.09729 0.00000 -0.02500 -0.00481 0.02674
66 6D 0 -0.00481 0.00000 -0.00125 -0.00283 -0.00083
67 6D+1 0.00000 -0.01056 0.00000 0.00000 0.00000
68 6D-1 -0.00603 0.00000 0.00932 0.00122 -0.00090
69 6D+2 -0.00980 0.00000 -0.00198 -0.00205 0.00110
70 6D-2 0.00000 0.01041 0.00000 0.00000 0.00000
71 6 N 1S -0.00487 0.00000 -0.00251 0.00289 -0.00044
72 2S 0.01344 0.00000 0.01268 -0.00457 -0.00017
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58 2S 0.00457 -0.00017 0.00000 0.00558 0.00143
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68 6D-1 0.00034 0.00045 0.00000 0.00117 0.00017
69 6D+2 0.00215 0.00010 0.00000 0.00006 0.00012
70 6D-2 0.00000 0.00000 -0.00087 0.00000 0.00000
71 6 N 1S 0.00717 0.00059 0.00000 0.01314 0.00432
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73 3S -0.01104 0.00353 0.00000 -0.02712 -0.00392
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76 4PZ 0.00605 -0.03354 0.00000 0.00959 -0.02708
77 5PX 0.00000 0.00000 -0.00791 0.00000 0.00000
78 5PY 0.00735 -0.00173 0.00000 0.01350 0.00288
79 5PZ -0.00481 -0.02674 0.00000 0.01007 -0.01985
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82 6D-1 -0.00122 -0.00090 0.00000 0.00250 0.00036
83 6D+2 0.00205 0.00110 0.00000 0.00004 0.00094
84 6D-2 0.00000 0.00000 -0.00087 0.00000 0.00000
85 7 H 1S 0.00723 -0.00213 0.00000 0.00324 -0.00155
86 2S 0.00131 -0.00297 0.00000 0.00331 -0.00184
87 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000
88 3PY -0.00044 -0.00005 0.00000 0.00009 -0.00001
89 3PZ -0.00113 -0.00003 0.00000 0.00008 -0.00002
90 8 H 1S -0.03443 0.00035 0.00000 -0.01729 -0.00230
91 2S -0.01496 -0.00263 0.00000 -0.00626 -0.00227
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93 3PY -0.00210 0.00034 0.00000 -0.00063 0.00005
94 3PZ -0.00163 -0.00069 0.00000 0.00097 -0.00015
95 9 H 1S -0.02378 0.00086 0.00000 -0.00221 0.00317
96 2S -0.00982 0.00029 0.00000 -0.00212 0.00078
97 3PX 0.00000 0.00000 -0.00050 0.00000 0.00000
98 3PY 0.00177 0.00017 0.00000 -0.00013 -0.00011
99 3PZ -0.00104 0.00056 0.00000 -0.00016 0.00057
100 10 H 1S -0.04117 -0.00980 0.00000 0.02121 -0.00615
101 2S -0.01851 -0.00463 0.00000 0.00858 -0.00205
102 3PX 0.00000 0.00000 0.00026 0.00000 0.00000
103 3PY -0.00228 -0.00050 0.00000 0.00056 -0.00068
104 3PZ 0.00055 0.00063 0.00000 0.00092 0.00031
56 57 58 59 60
56 6D-2 0.00192
57 5 N 1S 0.00000 2.07748
58 2S 0.00000 -0.15164 0.39479
59 3S 0.00000 -0.20660 0.39847 0.41521
60 4PX -0.00717 0.00000 0.00000 0.00000 0.34286
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62 4PZ 0.00000 -0.04583 0.11173 0.17715 0.00000
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68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00294 -0.00703 -0.00512 0.00000
70 6D-2 -0.00017 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.00100 -0.00016 0.00187 0.00000
72 2S 0.00000 -0.00016 0.00062 0.00734 0.00000
73 3S 0.00000 0.00187 0.00734 0.02395 0.00000
74 4PX 0.02542 0.00000 0.00000 0.00000 -0.10865
75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00514 -0.00445 -0.05226 0.00000
77 5PX 0.01814 0.00000 0.00000 0.00000 -0.09267
78 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00534 -0.00407 -0.04040 0.00000
80 6D 0 0.00000 0.00094 -0.00185 -0.00399 0.00000
81 6D+1 0.00188 0.00000 0.00000 0.00000 -0.00486
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00051 -0.00124 -0.00037 0.00000
84 6D-2 -0.00017 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.01736 -0.04223 -0.05136 0.00000
86 2S 0.00000 0.00877 -0.01681 -0.02171 0.00000
87 3PX -0.00007 0.00000 0.00000 0.00000 0.00675
88 3PY 0.00000 0.00143 -0.00161 -0.00093 0.00000
89 3PZ 0.00000 -0.00108 0.00190 0.00122 0.00000
90 8 H 1S 0.00000 0.01736 -0.04223 -0.05136 0.00000
91 2S 0.00000 0.00877 -0.01681 -0.02171 0.00000
92 3PX 0.00008 0.00000 0.00000 0.00000 0.00675
93 3PY 0.00000 -0.00143 0.00161 0.00093 0.00000
94 3PZ 0.00000 -0.00108 0.00190 0.00122 0.00000
95 9 H 1S 0.00000 -0.00415 0.00868 0.01097 0.00000
96 2S 0.00000 -0.00067 -0.00086 -0.00356 0.00000
97 3PX 0.00043 0.00000 0.00000 0.00000 -0.00017
98 3PY 0.00000 -0.00040 0.00045 0.00016 0.00000
99 3PZ 0.00000 -0.00046 0.00085 0.00189 0.00000
100 10 H 1S 0.00000 -0.00415 0.00868 0.01097 0.00000
101 2S 0.00000 -0.00067 -0.00086 -0.00356 0.00000
102 3PX 0.00058 0.00000 0.00000 0.00000 -0.00017
103 3PY 0.00000 0.00040 -0.00045 -0.00016 0.00000
104 3PZ 0.00000 -0.00046 0.00085 0.00189 0.00000
61 62 63 64 65
61 4PY 0.43324
62 4PZ 0.00000 0.62862
63 5PX 0.00000 0.00000 0.17607
64 5PY 0.19404 0.00000 0.00000 0.08734
65 5PZ 0.00000 0.47697 0.00000 0.00000 0.37127
66 6D 0 0.00000 -0.02445 0.00000 0.00000 -0.01703
67 6D+1 0.00000 0.00000 -0.01788 0.00000 0.00000
68 6D-1 -0.03641 0.00000 0.00000 -0.01601 0.00000
69 6D+2 0.00000 0.01302 0.00000 0.00000 0.01018
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.00514 0.00000 0.00000 -0.00534
72 2S 0.00000 0.00445 0.00000 0.00000 0.00407
73 3S 0.00000 0.05226 0.00000 0.00000 0.04040
74 4PX 0.00000 0.00000 -0.09267 0.00000 0.00000
75 4PY -0.01531 0.00000 0.00000 -0.00724 0.00000
76 4PZ 0.00000 0.01907 0.00000 0.00000 -0.00110
77 5PX 0.00000 0.00000 -0.07675 0.00000 0.00000
78 5PY -0.00724 0.00000 0.00000 -0.00309 0.00000
79 5PZ 0.00000 -0.00110 0.00000 0.00000 -0.01729
80 6D 0 0.00000 0.00230 0.00000 0.00000 0.00204
81 6D+1 0.00000 0.00000 -0.00463 0.00000 0.00000
82 6D-1 -0.00123 0.00000 0.00000 -0.00087 0.00000
83 6D+2 0.00000 0.00164 0.00000 0.00000 0.00195
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.04950 -0.02576 0.00000 -0.01935 -0.04584
86 2S -0.03038 -0.01170 0.00000 -0.01273 -0.01847
87 3PX 0.00000 0.00000 0.00473 0.00000 0.00000
88 3PY -0.00358 0.00271 0.00000 -0.00178 0.00335
89 3PZ 0.00276 -0.00842 0.00000 0.00124 -0.00567
90 8 H 1S 0.04950 -0.02576 0.00000 0.01935 -0.04584
91 2S 0.03038 -0.01170 0.00000 0.01273 -0.01847
92 3PX 0.00000 0.00000 0.00473 0.00000 0.00000
93 3PY -0.00358 -0.00271 0.00000 -0.00178 -0.00335
94 3PZ -0.00276 -0.00842 0.00000 -0.00124 -0.00567
95 9 H 1S 0.02636 -0.03850 0.00000 0.01887 -0.03776
96 2S 0.02009 -0.04081 0.00000 0.01140 -0.03473
97 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000
98 3PY 0.00114 0.00050 0.00000 0.00006 0.00106
99 3PZ 0.00063 0.00079 0.00000 0.00046 0.00105
100 10 H 1S -0.02636 -0.03850 0.00000 -0.01887 -0.03776
101 2S -0.02009 -0.04081 0.00000 -0.01140 -0.03473
102 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000
103 3PY 0.00114 -0.00050 0.00000 0.00006 -0.00106
104 3PZ -0.00063 0.00079 0.00000 -0.00046 0.00105
66 67 68 69 70
66 6D 0 0.00142
67 6D+1 0.00000 0.00189
68 6D-1 0.00000 0.00000 0.00339
69 6D+2 -0.00010 0.00000 0.00000 0.00089
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00107
71 6 N 1S 0.00094 0.00000 0.00000 0.00051 0.00000
72 2S -0.00185 0.00000 0.00000 -0.00124 0.00000
73 3S -0.00399 0.00000 0.00000 -0.00037 0.00000
74 4PX 0.00000 0.00486 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00123 0.00000 0.00000
76 4PZ -0.00230 0.00000 0.00000 -0.00164 0.00000
77 5PX 0.00000 0.00463 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00087 0.00000 0.00000
79 5PZ -0.00204 0.00000 0.00000 -0.00195 0.00000
80 6D 0 0.00005 0.00000 0.00000 0.00005 0.00000
81 6D+1 0.00000 0.00012 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00023 0.00000 0.00000
83 6D+2 0.00005 0.00000 0.00000 0.00009 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00107
85 7 H 1S -0.00676 0.00000 0.00613 -0.00790 0.00000
86 2S -0.00197 0.00000 0.00343 -0.00223 0.00000
87 3PX 0.00000 -0.00052 0.00000 0.00000 0.00047
88 3PY 0.00044 0.00000 0.00023 0.00071 0.00000
89 3PZ 0.00055 0.00000 -0.00015 0.00007 0.00000
90 8 H 1S -0.00676 0.00000 -0.00613 -0.00790 0.00000
91 2S -0.00197 0.00000 -0.00343 -0.00223 0.00000
92 3PX 0.00000 -0.00052 0.00000 0.00000 -0.00047
93 3PY -0.00044 0.00000 0.00023 -0.00071 0.00000
94 3PZ 0.00055 0.00000 0.00015 0.00007 0.00000
95 9 H 1S 0.00094 0.00000 0.00018 -0.00006 0.00000
96 2S 0.00108 0.00000 -0.00066 -0.00084 0.00000
97 3PX 0.00000 -0.00006 0.00000 0.00000 0.00047
98 3PY 0.00002 0.00000 -0.00019 -0.00005 0.00000
99 3PZ 0.00012 0.00000 -0.00012 0.00016 0.00000
100 10 H 1S 0.00094 0.00000 -0.00018 -0.00006 0.00000
101 2S 0.00108 0.00000 0.00066 -0.00084 0.00000
102 3PX 0.00000 -0.00006 0.00000 0.00000 -0.00047
103 3PY -0.00002 0.00000 -0.00019 0.00005 0.00000
104 3PZ 0.00012 0.00000 0.00012 0.00016 0.00000
71 72 73 74 75
71 6 N 1S 2.07748
72 2S -0.15164 0.39479
73 3S -0.20660 0.39847 0.41521
74 4PX 0.00000 0.00000 0.00000 0.34286
75 4PY 0.00000 0.00000 0.00000 0.00000 0.43324
76 4PZ 0.04583 -0.11173 -0.17715 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.24519 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.19404
79 5PZ 0.04178 -0.11912 -0.16839 0.00000 0.00000
80 6D 0 0.00207 -0.00509 -0.00750 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.02521 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.03641
83 6D+2 0.00294 -0.00703 -0.00512 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00415 0.00868 0.01097 0.00000 0.02636
86 2S -0.00067 -0.00086 -0.00356 0.00000 0.02009
87 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000
88 3PY -0.00040 0.00045 0.00016 0.00000 0.00114
89 3PZ 0.00046 -0.00085 -0.00189 0.00000 -0.00063
90 8 H 1S -0.00415 0.00868 0.01097 0.00000 -0.02636
91 2S -0.00067 -0.00086 -0.00356 0.00000 -0.02009
92 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000
93 3PY 0.00040 -0.00045 -0.00016 0.00000 0.00114
94 3PZ 0.00046 -0.00085 -0.00189 0.00000 0.00063
95 9 H 1S 0.01736 -0.04223 -0.05136 0.00000 -0.04950
96 2S 0.00877 -0.01681 -0.02171 0.00000 -0.03038
97 3PX 0.00000 0.00000 0.00000 0.00675 0.00000
98 3PY 0.00143 -0.00161 -0.00093 0.00000 -0.00358
99 3PZ 0.00108 -0.00190 -0.00122 0.00000 -0.00276
100 10 H 1S 0.01736 -0.04223 -0.05136 0.00000 0.04950
101 2S 0.00877 -0.01681 -0.02171 0.00000 0.03038
102 3PX 0.00000 0.00000 0.00000 0.00675 0.00000
103 3PY -0.00143 0.00161 0.00093 0.00000 -0.00358
104 3PZ 0.00108 -0.00190 -0.00122 0.00000 0.00276
76 77 78 79 80
76 4PZ 0.62862
77 5PX 0.00000 0.17607
78 5PY 0.00000 0.00000 0.08734
79 5PZ 0.47697 0.00000 0.00000 0.37127
80 6D 0 0.02445 0.00000 0.00000 0.01703 0.00142
81 6D+1 0.00000 0.01788 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.01601 0.00000 0.00000
83 6D+2 -0.01302 0.00000 0.00000 -0.01018 -0.00010
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.03850 0.00000 0.01887 0.03776 0.00094
86 2S 0.04081 0.00000 0.01140 0.03473 0.00108
87 3PX 0.00000 -0.00044 0.00000 0.00000 0.00000
88 3PY -0.00050 0.00000 0.00006 -0.00106 0.00002
89 3PZ 0.00079 0.00000 -0.00046 0.00105 -0.00012
90 8 H 1S 0.03850 0.00000 -0.01887 0.03776 0.00094
91 2S 0.04081 0.00000 -0.01140 0.03473 0.00108
92 3PX 0.00000 -0.00044 0.00000 0.00000 0.00000
93 3PY 0.00050 0.00000 0.00006 0.00106 -0.00002
94 3PZ 0.00079 0.00000 0.00046 0.00105 -0.00012
95 9 H 1S 0.02576 0.00000 -0.01935 0.04584 -0.00676
96 2S 0.01170 0.00000 -0.01273 0.01847 -0.00197
97 3PX 0.00000 0.00473 0.00000 0.00000 0.00000
98 3PY -0.00271 0.00000 -0.00178 -0.00335 0.00044
99 3PZ -0.00842 0.00000 -0.00124 -0.00567 -0.00055
100 10 H 1S 0.02576 0.00000 0.01935 0.04584 -0.00676
101 2S 0.01170 0.00000 0.01273 0.01847 -0.00197
102 3PX 0.00000 0.00473 0.00000 0.00000 0.00000
103 3PY 0.00271 0.00000 -0.00178 0.00335 -0.00044
104 3PZ -0.00842 0.00000 0.00124 -0.00567 -0.00055
81 82 83 84 85
81 6D+1 0.00189
82 6D-1 0.00000 0.00339
83 6D+2 0.00000 0.00000 0.00089
84 6D-2 0.00000 0.00000 0.00000 0.00107
85 7 H 1S 0.00000 -0.00018 -0.00006 0.00000 0.38735
86 2S 0.00000 0.00066 -0.00084 0.00000 0.11808
87 3PX 0.00006 0.00000 0.00000 0.00047 0.00000
88 3PY 0.00000 0.00019 -0.00005 0.00000 -0.02645
89 3PZ 0.00000 -0.00012 -0.00016 0.00000 -0.01616
90 8 H 1S 0.00000 0.00018 -0.00006 0.00000 -0.00888
91 2S 0.00000 -0.00066 -0.00084 0.00000 -0.01544
92 3PX 0.00006 0.00000 0.00000 -0.00047 0.00000
93 3PY 0.00000 0.00019 0.00005 0.00000 0.00098
94 3PZ 0.00000 0.00012 -0.00016 0.00000 0.00021
95 9 H 1S 0.00000 -0.00613 -0.00790 0.00000 -0.01910
96 2S 0.00000 -0.00343 -0.00223 0.00000 -0.01252
97 3PX 0.00052 0.00000 0.00000 0.00047 0.00000
98 3PY 0.00000 -0.00023 0.00071 0.00000 -0.00095
99 3PZ 0.00000 -0.00015 -0.00007 0.00000 -0.00323
100 10 H 1S 0.00000 0.00613 -0.00790 0.00000 0.00993
101 2S 0.00000 0.00343 -0.00223 0.00000 0.01331
102 3PX 0.00052 0.00000 0.00000 -0.00047 0.00000
103 3PY 0.00000 -0.00023 -0.00071 0.00000 0.00002
104 3PZ 0.00000 0.00015 -0.00007 0.00000 -0.00047
86 87 88 89 90
86 2S 0.04031
87 3PX 0.00000 0.00035
88 3PY -0.00730 0.00000 0.00206
89 3PZ -0.00430 0.00000 0.00115 0.00102
90 8 H 1S -0.01544 0.00000 -0.00098 0.00021 0.38735
91 2S -0.00724 0.00000 0.00048 0.00094 0.11808
92 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000
93 3PY -0.00048 0.00000 -0.00013 -0.00003 0.02645
94 3PZ 0.00094 0.00000 0.00003 0.00016 -0.01616
95 9 H 1S -0.01252 0.00000 -0.00095 0.00323 0.00993
96 2S -0.00525 0.00000 0.00005 0.00217 0.01331
97 3PX 0.00000 0.00024 0.00000 0.00000 0.00000
98 3PY 0.00005 0.00000 0.00014 -0.00002 -0.00002
99 3PZ -0.00217 0.00000 0.00002 -0.00001 -0.00047
100 10 H 1S 0.01331 0.00000 -0.00002 0.00047 -0.01910
101 2S 0.00922 0.00000 -0.00040 0.00024 -0.01252
102 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000
103 3PY 0.00040 0.00000 -0.00001 0.00003 0.00095
104 3PZ -0.00024 0.00000 0.00003 -0.00002 -0.00323
91 92 93 94 95
91 2S 0.04031
92 3PX 0.00000 0.00035
93 3PY 0.00730 0.00000 0.00206
94 3PZ -0.00430 0.00000 -0.00115 0.00102
95 9 H 1S 0.01331 0.00000 0.00002 0.00047 0.38735
96 2S 0.00922 0.00000 0.00040 0.00024 0.11808
97 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000
98 3PY -0.00040 0.00000 -0.00001 -0.00003 -0.02645
99 3PZ -0.00024 0.00000 -0.00003 -0.00002 0.01616
100 10 H 1S -0.01252 0.00000 0.00095 0.00323 -0.00888
101 2S -0.00525 0.00000 -0.00005 0.00217 -0.01544
102 3PX 0.00000 0.00024 0.00000 0.00000 0.00000
103 3PY -0.00005 0.00000 0.00014 0.00002 0.00098
104 3PZ -0.00217 0.00000 -0.00002 -0.00001 -0.00021
96 97 98 99 100
96 2S 0.04031
97 3PX 0.00000 0.00035
98 3PY -0.00730 0.00000 0.00206
99 3PZ 0.00430 0.00000 -0.00115 0.00102
100 10 H 1S -0.01544 0.00000 -0.00098 -0.00021 0.38735
101 2S -0.00724 0.00000 0.00048 -0.00094 0.11808
102 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000
103 3PY -0.00048 0.00000 -0.00013 0.00003 0.02645
104 3PZ -0.00094 0.00000 -0.00003 0.00016 0.01616
101 102 103 104
101 2S 0.04031
102 3PX 0.00000 0.00035
103 3PY 0.00730 0.00000 0.00206
104 3PZ 0.00430 0.00000 0.00115 0.00102
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06168
2 2S -0.02321 0.30530
3 3S -0.02004 0.16640 0.16497
4 4PX 0.00000 0.00000 0.00000 0.29889
5 4PY 0.00000 0.00000 0.00000 0.00000 0.39222
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11516 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.06693
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 0.00019 0.00000 0.00000
16 2S 0.00000 -0.00011 -0.00232 0.00000 -0.00072
17 3S 0.00019 -0.00232 -0.00537 0.00000 -0.00462
18 4PX 0.00000 0.00000 0.00000 -0.00013 0.00000
19 4PY 0.00000 -0.00072 -0.00462 0.00000 -0.00209
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00248 0.00000
22 5PY 0.00089 -0.01106 -0.01517 0.00000 -0.01067
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00019 0.00013 0.00000 0.00061
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
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104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.04031
87 3PX 0.00000 0.00035
88 3PY 0.00000 0.00000 0.00206
89 3PZ 0.00000 0.00000 0.00000 0.00102
90 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.38735
91 2S -0.00018 0.00000 0.00000 0.00000 0.08087
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 -0.00099 0.00000 0.00000 -0.00002 0.00000
96 2S -0.00136 0.00000 0.00000 -0.00015 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 -0.00015 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009
101 2S 0.00006 0.00000 0.00000 0.00000 -0.00099
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
91 92 93 94 95
91 2S 0.04031
92 3PX 0.00000 0.00035
93 3PY 0.00000 0.00000 0.00206
94 3PZ 0.00000 0.00000 0.00000 0.00102
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.38735
96 2S 0.00006 0.00000 0.00000 0.00000 0.08087
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00099 0.00000 0.00000 -0.00002 0.00000
101 2S -0.00136 0.00000 0.00000 -0.00015 -0.00003
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 2S 0.04031
97 3PX 0.00000 0.00035
98 3PY 0.00000 0.00000 0.00206
99 3PZ 0.00000 0.00000 0.00000 0.00102
100 10 H 1S -0.00003 0.00000 0.00000 0.00000 0.38735
101 2S -0.00018 0.00000 0.00000 0.00000 0.08087
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104
101 2S 0.04031
102 3PX 0.00000 0.00035
103 3PY 0.00000 0.00000 0.00206
104 3PZ 0.00000 0.00000 0.00000 0.00102
Gross orbital populations:
1
1 1 C 1S 1.99859
2 2S 0.67695
3 3S 0.39838
4 4PX 0.52339
5 4PY 0.71868
6 4PZ 0.74967
7 5PX 0.41603
8 5PY 0.17752
9 5PZ 0.13026
10 6D 0 0.02997
11 6D+1 0.01269
12 6D-1 0.03960
13 6D+2 0.01431
14 6D-2 0.01242
15 2 C 1S 1.99859
16 2S 0.67695
17 3S 0.39838
18 4PX 0.52339
19 4PY 0.71868
20 4PZ 0.74967
21 5PX 0.41603
22 5PY 0.17752
23 5PZ 0.13026
24 6D 0 0.02997
25 6D+1 0.01269
26 6D-1 0.03960
27 6D+2 0.01431
28 6D-2 0.01242
29 3 C 1S 1.99859
30 2S 0.67695
31 3S 0.39838
32 4PX 0.52339
33 4PY 0.71868
34 4PZ 0.74967
35 5PX 0.41603
36 5PY 0.17752
37 5PZ 0.13026
38 6D 0 0.02997
39 6D+1 0.01269
40 6D-1 0.03960
41 6D+2 0.01431
42 6D-2 0.01242
43 4 C 1S 1.99859
44 2S 0.67695
45 3S 0.39838
46 4PX 0.52339
47 4PY 0.71868
48 4PZ 0.74967
49 5PX 0.41603
50 5PY 0.17752
51 5PZ 0.13026
52 6D 0 0.02997
53 6D+1 0.01269
54 6D-1 0.03960
55 6D+2 0.01431
56 6D-2 0.01242
57 5 N 1S 1.99897
58 2S 0.78606
59 3S 0.77804
60 4PX 0.56218
61 4PY 0.75056
62 4PZ 0.96511
63 5PX 0.48311
64 5PY 0.29619
65 5PZ 0.62283
66 6D 0 0.00572
67 6D+1 0.00737
68 6D-1 0.02046
69 6D+2 0.00701
70 6D-2 0.00788
71 6 N 1S 1.99897
72 2S 0.78606
73 3S 0.77804
74 4PX 0.56218
75 4PY 0.75056
76 4PZ 0.96511
77 5PX 0.48311
78 5PY 0.29619
79 5PZ 0.62283
80 6D 0 0.00572
81 6D+1 0.00737
82 6D-1 0.02046
83 6D+2 0.00701
84 6D-2 0.00788
85 7 H 1S 0.76369
86 2S 0.16052
87 3PX 0.00519
88 3PY 0.01753
89 3PZ 0.00888
90 8 H 1S 0.76369
91 2S 0.16052
92 3PX 0.00519
93 3PY 0.01753
94 3PZ 0.00888
95 9 H 1S 0.76369
96 2S 0.16052
97 3PX 0.00519
98 3PY 0.01753
99 3PZ 0.00888
100 10 H 1S 0.76369
101 2S 0.16052
102 3PX 0.00519
103 3PY 0.01753
104 3PZ 0.00888
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.629159 -0.110452 0.542365 -0.025111 0.534082 -0.057425
2 C -0.110452 4.629159 -0.025111 0.542365 0.534082 -0.057425
3 C 0.542365 -0.025111 4.629159 -0.110452 -0.057425 0.534082
4 C -0.025111 0.542365 -0.110452 4.629159 -0.057425 0.534082
5 N 0.534082 0.534082 -0.057425 -0.057425 6.385371 -0.009335
6 N -0.057425 -0.057425 0.534082 0.534082 -0.009335 6.385371
7 H 0.423731 0.003148 -0.041125 0.000086 -0.022527 0.003592
8 H 0.003148 0.423731 0.000086 -0.041125 -0.022527 0.003592
9 H -0.041125 0.000086 0.423731 0.003148 0.003592 -0.022527
10 H 0.000086 -0.041125 0.003148 0.423731 0.003592 -0.022527
7 8 9 10
1 C 0.423731 0.003148 -0.041125 0.000086
2 C 0.003148 0.423731 0.000086 -0.041125
3 C -0.041125 0.000086 0.423731 0.003148
4 C 0.000086 -0.041125 0.003148 0.423731
5 N -0.022527 -0.022527 0.003592 0.003592
6 N 0.003592 0.003592 -0.022527 -0.022527
7 H 0.592832 -0.000243 -0.003759 0.000066
8 H -0.000243 0.592832 0.000066 -0.003759
9 H -0.003759 0.000066 0.592832 -0.000243
10 H 0.000066 -0.003759 -0.000243 0.592832
Mulliken charges:
1
1 C 0.101542
2 C 0.101542
3 C 0.101542
4 C 0.101542
5 N -0.291479
6 N -0.291479
7 H 0.044198
8 H 0.044198
9 H 0.044198
10 H 0.044198
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.145740
2 C 0.145740
3 C 0.145740
4 C 0.145740
5 N -0.291479
6 N -0.291479
Electronic spatial extent (au): <R**2>= 409.9616
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= -36.3790 YY= -26.5574 ZZ= -40.9928
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.7360 YY= 8.0857 ZZ= -6.3497
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -37.4017 YYYY= -225.3489 ZZZZ= -292.3681 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -53.3700 XXZZ= -50.0710 YYZZ= -68.9673
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.090820443772D+02 E-N=-1.031504678613D+03 KE= 2.624197163114D+02
Symmetry AG KE= 8.921916185484D+01
Symmetry B1G KE= 2.150008027062D+00
Symmetry B2G KE= 2.733203365431D+00
Symmetry B3G KE= 3.827736391577D+01
Symmetry AU KE=-1.695626028306D-16
Symmetry B1U KE= 8.677428777313D+01
Symmetry B2U KE= 4.113960359770D+01
Symmetry B3U KE= 2.126087777499D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (B1U)--O -15.595084 22.126723
2 (AG)--O -15.595063 22.127601
3 (B2U)--O -11.287137 16.021168
4 (AG)--O -11.287097 16.020659
5 (B1U)--O -11.285925 16.030930
6 (B3G)--O -11.285915 16.032511
7 (AG)--O -1.308504 1.785712
8 (B1U)--O -1.220450 2.065640
9 (B2U)--O -1.054088 1.652412
10 (AG)--O -0.902494 1.717859
11 (B3G)--O -0.887805 1.628782
12 (AG)--O -0.726312 1.106054
13 (B2U)--O -0.702009 1.665390
14 (B1U)--O -0.676477 1.257495
15 (B2U)--O -0.608919 1.230832
16 (B3U)--O -0.572400 1.063044
17 (B3G)--O -0.548513 1.477389
18 (B1U)--O -0.498722 1.906356
19 (B2G)--O -0.432678 1.366602
20 (AG)--O -0.409197 1.851695
21 (B1G)--O -0.357783 1.075004
22 (B3U)--V 0.092744 1.536057
23 (AU)--V 0.121671 1.206993
24 (AG)--V 0.195746 0.628739
25 (B2U)--V 0.208940 0.567510
26 (B1U)--V 0.242419 0.643596
27 (B3G)--V 0.247151 0.638291
28 (B2G)--V 0.330666 1.582029
29 (AG)--V 0.332074 1.326905
30 (B2U)--V 0.434134 1.161971
31 (B1U)--V 0.459097 1.384395
32 (B3G)--V 0.463699 1.285266
33 (B1U)--V 0.578554 1.816817
34 (B3G)--V 0.607843 1.841529
35 (AG)--V 0.632750 1.552528
36 (B2U)--V 0.640845 1.768697
37 (B3U)--V 0.655098 1.877241
38 (B2U)--V 0.700749 1.839393
39 (B1G)--V 0.703094 1.825485
40 (AG)--V 0.709707 1.675727
41 (B2G)--V 0.749889 2.092609
42 (AG)--V 0.771721 2.717354
43 (B1U)--V 0.778377 2.230705
44 (AU)--V 0.801831 2.119540
45 (B3G)--V 0.858224 2.388055
46 (B2U)--V 0.911236 1.929193
47 (B3G)--V 0.938163 2.842960
48 (B1U)--V 0.953853 3.131298
49 (AG)--V 0.978189 2.045385
50 (B3U)--V 1.072195 1.792320
51 (B1U)--V 1.073806 2.099003
52 (AG)--V 1.076926 2.210841
53 (B3U)--V 1.103796 2.884713
54 (B1U)--V 1.109556 2.396669
55 (B2U)--V 1.144334 2.590552
56 (B2G)--V 1.166796 2.955587
57 (B3G)--V 1.182925 1.994338
58 (B1G)--V 1.193036 1.924852
59 (B1G)--V 1.257589 1.881804
60 (B1U)--V 1.275718 2.453503
61 (B3G)--V 1.319853 2.662459
62 (B2U)--V 1.379709 2.193853
63 (AU)--V 1.396337 2.023410
64 (B2G)--V 1.412955 2.009558
65 (B3U)--V 1.427948 2.226912
66 (AG)--V 1.521943 2.376722
67 (B3G)--V 1.583562 2.350776
68 (AG)--V 1.626819 2.577532
69 (B2U)--V 1.742714 2.498105
70 (AG)--V 1.806785 2.906693
71 (AU)--V 1.822229 2.534051
72 (B1U)--V 1.825294 2.552781
73 (B3G)--V 1.841340 2.889399
74 (AG)--V 1.887935 2.900487
75 (B3U)--V 1.906070 2.408591
76 (B1U)--V 1.915766 2.965146
77 (B2U)--V 1.917780 2.900111
78 (B2G)--V 1.961833 2.756851
79 (B1G)--V 1.971649 2.452964
80 (B1U)--V 2.026255 3.259907
81 (B2G)--V 2.109205 2.715837
82 (B2U)--V 2.124097 3.543822
83 (B1U)--V 2.209564 3.781931
84 (AG)--V 2.231378 3.648457
85 (B3G)--V 2.261268 3.394476
86 (AU)--V 2.278135 2.803082
87 (B2U)--V 2.347495 3.237003
88 (B3U)--V 2.447631 3.275988
89 (B3G)--V 2.470695 3.818923
90 (AG)--V 2.527608 3.957233
91 (B1U)--V 2.538766 3.972872
92 (B1G)--V 2.548894 3.506079
93 (B2G)--V 2.699783 3.493187
94 (B2U)--V 2.817905 4.459543
95 (B3G)--V 2.851448 4.338339
96 (AU)--V 2.856288 3.700859
97 (B1U)--V 2.877120 4.362264
98 (AG)--V 2.898850 4.243209
99 (B2U)--V 3.131507 4.699483
100 (AG)--V 3.176663 4.481892
101 (B1U)--V 3.204139 4.579406
102 (B3G)--V 3.235989 4.829245
103 (B3G)--V 3.325247 4.928182
104 (B1U)--V 3.773292 5.001748
Total kinetic energy from orbitals= 2.624197163114D+02
Leave Link 601 at Tue Nov 3 19:12:15 2020, MaxMem= 33554432 cpu: 16.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4N2\LOOS\03-Nov-2020\0
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrazine\\0,1\C,0,0.,1.12814593
76,0.6959255138\C,0,0.,-1.1281459376,0.6959255138\C,0,0.,1.1281459376,
-0.6959255138\C,0,0.,-1.1281459376,-0.6959255138\N,0,0.,0.,1.410892860
9\N,0,0.,0.,-1.4108928609\H,0,0.,2.0571838704,1.2448059108\H,0,0.,-2.0
571838704,1.2448059108\H,0,0.,2.0571838704,-1.2448059108\H,0,0.,-2.057
1838704,-1.2448059108\\Version=ES64L-G09RevD.01\State=1-AG\HF=-262.703
0109\MP2=-263.5376287\MP3=-263.5566663\MP4D=-263.5792775\MP4DQ=-263.55
5519\MP4SDQ=-263.5630028\CCSD=-263.5640395\CCSD(T)=-263.6024318\RMSD=3
.069e-09\PG=D02H [C2"(N1.N1),SG(C4H4)]\\@
LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES.
-- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL
Job cpu time: 0 days 2 hours 2 minutes 24.3 seconds.
File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Nov 3 19:12:16 2020.
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