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Ec/output/CCSDT/cyclopentadiene_CCSDT.out

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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=cyclopentadiene_CCSDT.inp
Output=cyclopentadiene_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145071/Gau-5743.inp" -scrdir="/mnt/beegfs/tmpdir/1145071/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5744.
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 17:09:38 2020, MaxMem= 0 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------------
cyclopentadiene
---------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. -2.33113
C 0. 2.22209 -0.56871
C 0. -2.22209 -0.56871
C 0. 1.38514 1.83773
C 0. -1.38514 1.83773
H 1.66131 0. -3.56414
H -1.66131 0. -3.56414
H 0. 4.1655 -1.18117
H 0. -4.1655 -1.18117
H 0. 2.54515 3.51352
H 0. -2.54515 3.51352
NAtoms= 11 NQM= 11 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 12 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11
IAtWgt= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Tue Nov 3 17:09:39 2020, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.233581
2 6 0 0.000000 1.175880 -0.300949
3 6 0 0.000000 -1.175880 -0.300949
4 6 0 0.000000 0.732987 0.972484
5 6 0 0.000000 -0.732987 0.972484
6 1 0 0.879125 0.000000 -1.886063
7 1 0 -0.879125 0.000000 -1.886063
8 1 0 0.000000 2.204290 -0.625046
9 1 0 0.000000 -2.204290 -0.625046
10 1 0 0.000000 1.346833 1.859276
11 1 0 0.000000 -1.346833 1.859276
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.500832 0.000000
3 C 1.500832 2.351760 0.000000
4 C 2.324649 1.348254 2.294647 0.000000
5 C 2.324649 2.294647 1.348254 1.465974 0.000000
6 H 1.094803 2.160588 2.160588 3.079192 3.079192
7 H 1.094803 2.160588 2.160588 3.079192 3.079192
8 H 2.286746 1.078270 3.395672 2.171828 3.343606
9 H 2.286746 3.395672 1.078270 3.343606 2.171828
10 H 3.373385 2.166979 3.321243 1.078521 2.260985
11 H 3.373385 3.321243 2.166979 2.260985 1.078521
6 7 8 9 10
6 H 0.000000
7 H 1.758250 0.000000
8 H 2.687363 2.687363 0.000000
9 H 2.687363 2.687363 4.408580 0.000000
10 H 4.076075 4.076075 2.628134 4.333859 0.000000
11 H 4.076075 4.076075 4.333859 2.628134 2.693666
11
11 H 0.000000
Stoichiometry C5H6
Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)]
Deg. of freedom 10
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2V NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 1.215616
2 6 0 0.000000 1.175880 0.282985
3 6 0 0.000000 -1.175880 0.282985
4 6 0 0.000000 0.732987 -0.990449
5 6 0 0.000000 -0.732987 -0.990449
6 1 0 -0.879125 0.000000 1.868098
7 1 0 0.879125 0.000000 1.868098
8 1 0 0.000000 2.204290 0.607081
9 1 0 0.000000 -2.204290 0.607081
10 1 0 0.000000 1.346833 -1.877241
11 1 0 0.000000 -1.346833 -1.877241
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4773603 8.2730927 4.2979311
Leave Link 202 at Tue Nov 3 17:09:40 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: 10 primitive shells out of 140 were deleted.
There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
There are 39 symmetry adapted basis functions of A1 symmetry.
There are 12 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 32 symmetry adapted basis functions of B2 symmetry.
100 basis functions, 207 primitive gaussians, 105 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 156.8900158762 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= 11 NActive= 11 NUniq= 6 SFac= 3.36D+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 17:09:40 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= 100 RedAO= T EigKep= 1.18D-03 NBF= 39 12 17 32
NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 17 32
Leave Link 302 at Tue Nov 3 17:09:56 2020, MaxMem= 33554432 cpu: 15.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 17:09:58 2020, MaxMem= 33554432 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -193.145994198857
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2)
Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1)
(A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2)
(A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1)
(B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2)
(A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2)
(B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1)
(A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Nov 3 17:10:11 2020, MaxMem= 33554432 cpu: 12.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=16120934.
IVT= 53721 IEndB= 53721 NGot= 33554432 MDV= 30187374
LenX= 30187374 LenY= 30175908
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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -192.567627731602
DIIS: error= 5.29D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -192.567627731602 IErMin= 1 ErrMin= 5.29D-02
ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01
IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.410 Goal= None Shift= 0.000
GapD= 0.410 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.36D-03 MaxDP=9.91D-02 OVMax= 1.40D-01
Cycle 2 Pass 1 IDiag 1:
E= -192.763750741317 Delta-E= -0.196123009715 Rises=F Damp=F
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -192.763750741317 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 2.43D-01
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: 0.256D+00 0.744D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.208D+00 0.792D+00
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=2.40D-03 MaxDP=2.46D-02 DE=-1.96D-01 OVMax= 4.95D-02
Cycle 3 Pass 1 IDiag 1:
E= -192.805976745452 Delta-E= -0.042226004135 Rises=F Damp=F
DIIS: error= 5.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -192.805976745452 IErMin= 3 ErrMin= 5.41D-03
ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 4.36D-02
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
Coeff-Com: -0.258D-01 0.129D+00 0.897D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.244D-01 0.122D+00 0.902D+00
Gap= 0.433 Goal= None Shift= 0.000
RMSDP=3.93D-04 MaxDP=5.39D-03 DE=-4.22D-02 OVMax= 1.21D-02
Cycle 4 Pass 1 IDiag 1:
E= -192.808220136063 Delta-E= -0.002243390611 Rises=F Damp=F
DIIS: error= 6.79D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -192.808220136063 IErMin= 4 ErrMin= 6.79D-04
ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 2.01D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03
Coeff-Com: -0.220D-02-0.296D-01-0.792D-01 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.219D-02-0.294D-01-0.786D-01 0.111D+01
Gap= 0.434 Goal= None Shift= 0.000
RMSDP=1.64D-04 MaxDP=1.92D-03 DE=-2.24D-03 OVMax= 4.26D-03
Cycle 5 Pass 1 IDiag 1:
E= -192.808308385289 Delta-E= -0.000088249226 Rises=F Damp=F
DIIS: error= 2.94D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -192.808308385289 IErMin= 5 ErrMin= 2.94D-04
ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 3.23D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
Coeff-Com: 0.160D-02-0.167D-02-0.293D-01-0.265D+00 0.129D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.159D-02-0.166D-02-0.292D-01-0.264D+00 0.129D+01
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=5.48D-05 MaxDP=6.95D-04 DE=-8.82D-05 OVMax= 2.35D-03
Cycle 6 Pass 1 IDiag 1:
E= -192.808319170745 Delta-E= -0.000010785456 Rises=F Damp=F
DIIS: error= 5.65D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -192.808319170745 IErMin= 6 ErrMin= 5.65D-05
ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.53D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01
Coeff: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=9.46D-06 MaxDP=1.72D-04 DE=-1.08D-05 OVMax= 4.61D-04
Cycle 7 Pass 1 IDiag 1:
E= -192.808319705694 Delta-E= -0.000000534949 Rises=F Damp=F
DIIS: error= 3.21D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -192.808319705694 IErMin= 7 ErrMin= 3.21D-05
ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.50D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00
Coeff-Com: 0.932D+00
Coeff: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00
Coeff: 0.932D+00
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=3.49D-06 MaxDP=6.87D-05 DE=-5.35D-07 OVMax= 2.45D-04
Cycle 8 Pass 1 IDiag 1:
E= -192.808319781553 Delta-E= -0.000000075859 Rises=F Damp=F
DIIS: error= 4.48D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -192.808319781553 IErMin= 8 ErrMin= 4.48D-06
ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01
Coeff-Com: 0.139D+00 0.914D+00
Coeff: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01
Coeff: 0.139D+00 0.914D+00
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=7.70D-07 MaxDP=1.20D-05 DE=-7.59D-08 OVMax= 3.27D-05
Cycle 9 Pass 1 IDiag 1:
E= -192.808319784345 Delta-E= -0.000000002792 Rises=F Damp=F
DIIS: error= 1.67D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -192.808319784345 IErMin= 9 ErrMin= 1.67D-06
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01
Coeff-Com: -0.898D-01 0.133D+00 0.974D+00
Coeff: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01
Coeff: -0.898D-01 0.133D+00 0.974D+00
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=2.54D-07 MaxDP=3.09D-06 DE=-2.79D-09 OVMax= 9.57D-06
Cycle 10 Pass 1 IDiag 1:
E= -192.808319784587 Delta-E= -0.000000000242 Rises=F Damp=F
DIIS: error= 1.47D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -192.808319784587 IErMin=10 ErrMin= 1.47D-07
ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02
Coeff-Com: 0.972D-02-0.532D-01-0.113D+00 0.115D+01
Coeff: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02
Coeff: 0.972D-02-0.532D-01-0.113D+00 0.115D+01
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=3.81D-08 MaxDP=4.42D-07 DE=-2.42D-10 OVMax= 9.56D-07
Cycle 11 Pass 1 IDiag 1:
E= -192.808319784591 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 3.08D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -192.808319784591 IErMin=11 ErrMin= 3.08D-08
ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 2.43D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03
Coeff-Com: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01
Coeff: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03
Coeff: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=8.15D-09 MaxDP=8.34D-08 DE=-3.41D-12 OVMax= 1.72D-07
SCF Done: E(RHF) = -192.808319785 A.U. after 11 cycles
NFock= 11 Conv=0.81D-08 -V/T= 2.0008
KE= 1.926618289867D+02 PE=-7.625168617867D+02 EE= 2.201566971393D+02
Leave Link 502 at Tue Nov 3 17:12:26 2020, MaxMem= 33554432 cpu: 134.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.58D-05
Range of M.O.s used for correlation: 6 100
NBasis= 100 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 95 NOA= 13 NOB= 13 NVA= 82 NVB= 82
**** Warning!!: The largest alpha MO coefficient is 0.10316759D+02
Leave Link 801 at Tue Nov 3 17:12:31 2020, MaxMem= 33554432 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 13 LenV= 33150545
LASXX= 1290954 LTotXX= 1290954 LenRXX= 2629121
LTotAB= 1338167 MaxLAS= 3443180 LenRXY= 0
NonZer= 3920075 LenScr= 6488064 LnRSAI= 3443180
LnScr1= 5767168 LExtra= 0 Total= 18327533
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 13.
(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 = 0.3164513310D-01 E2= -0.8313756234D-01
alpha-beta T2 = 0.1834691713D+00 E2= -0.4970996720D+00
beta-beta T2 = 0.3164513310D-01 E2= -0.8313756234D-01
ANorm= 0.1116583825D+01
E2 = -0.6633747967D+00 EUMP2 = -0.19347169458131D+03
Leave Link 804 at Tue Nov 3 17:17:22 2020, MaxMem= 33554432 cpu: 290.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 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=16068783.
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= 5050 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= 182
NAB= 91 NAA= 0 NBB= 0.
MP4(R+Q)= 0.16845891D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.2140521D+00 conv= 1.00D-05.
RLE energy= -0.6848121331
E3= -0.37663972D-01 EUMP3= -0.19350935855D+03
E4(DQ)= -0.54787072D-03 UMP4(DQ)= -0.19350990642D+03
E4(SDQ)= -0.54451744D-02 UMP4(SDQ)= -0.19351480373D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.68414106 E(Corr)= -193.49246085
NORM(A)= 0.11257351D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.8538810D-01 conv= 1.00D-05.
RLE energy= -0.7059425537
DE(Corr)= -0.70237830 E(CORR)= -193.51069809 Delta=-1.82D-02
NORM(A)= 0.11366312D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2330342D-01 conv= 1.00D-05.
RLE energy= -0.7068347344
DE(Corr)= -0.70545557 E(CORR)= -193.51377535 Delta=-3.08D-03
NORM(A)= 0.11388432D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.1543001D-02 conv= 1.00D-05.
RLE energy= -0.7071705102
DE(Corr)= -0.70701257 E(CORR)= -193.51533236 Delta=-1.56D-03
NORM(A)= 0.11396164D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3035984D-02 conv= 1.00D-05.
RLE energy= -0.7072614231
DE(Corr)= -0.70721121 E(CORR)= -193.51553099 Delta=-1.99D-04
NORM(A)= 0.11398109D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.0874281D-03 conv= 1.00D-05.
RLE energy= -0.7072208748
DE(Corr)= -0.70723784 E(CORR)= -193.51555762 Delta=-2.66D-05
NORM(A)= 0.11398150D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3933385D-03 conv= 1.00D-05.
RLE energy= -0.7072346653
DE(Corr)= -0.70723755 E(CORR)= -193.51555733 Delta= 2.95D-07
NORM(A)= 0.11398245D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.2023027D-04 conv= 1.00D-05.
RLE energy= -0.7072346632
DE(Corr)= -0.70723572 E(CORR)= -193.51555551 Delta= 1.82D-06
NORM(A)= 0.11398254D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.3980832D-04 conv= 1.00D-05.
RLE energy= -0.7072370036
DE(Corr)= -0.70723679 E(CORR)= -193.51555658 Delta=-1.07D-06
NORM(A)= 0.11398270D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.2952800D-05 conv= 1.00D-05.
RLE energy= -0.7072371681
DE(Corr)= -0.70723698 E(CORR)= -193.51555677 Delta=-1.89D-07
NORM(A)= 0.11398276D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.2580168D-05 conv= 1.00D-05.
RLE energy= -0.7072375004
DE(Corr)= -0.70723741 E(CORR)= -193.51555720 Delta=-4.31D-07
NORM(A)= 0.11398280D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7238207D-05 conv= 1.00D-05.
RLE energy= -0.7072375451
DE(Corr)= -0.70723748 E(CORR)= -193.51555727 Delta=-7.26D-08
NORM(A)= 0.11398282D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.9896806D-06 conv= 1.00D-05.
RLE energy= -0.7072375653
DE(Corr)= -0.70723756 E(CORR)= -193.51555734 Delta=-7.43D-08
NORM(A)= 0.11398283D+01
CI/CC converged in 13 iterations to DelEn=-7.43D-08 Conv= 1.00D-07 ErrA1= 8.99D-06 Conv= 1.00D-05
Largest amplitude= 9.75D-02
IPart= 2 IA= 6 11.89% done.
IPart= 2 IA= 10 20.87% done.
IPart= 2 IA= 15 31.41% done.
IPart= 5 IA= 20 41.19% done.
IPart= 5 IA= 25 50.23% done.
IPart= 5 IA= 31 60.07% done.
IPart= 5 IA= 38 70.19% done.
IPart= 5 IA= 47 81.03% done.
IPart= 5 IA= 57 90.21% done.
Time for triples= 706.75 seconds.
T4(CCSD)= -0.28966977D-01
T5(CCSD)= 0.63397535D-03
CCSD(T)= -0.19354389035D+03
Discarding MO integrals.
Leave Link 913 at Tue Nov 3 22:38:13 2020, MaxMem= 33554432 cpu: 19250.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2)
Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1)
(A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1)
(B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2)
(A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2)
(A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2)
(B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
(B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
Alpha occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
Alpha occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
Alpha occ. eigenvalues -- -0.49943 -0.41031 -0.30418
Alpha virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727
Alpha virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154
Alpha virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915
Alpha virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792
Alpha virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141
Alpha virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458
Alpha virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322
Alpha virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396
Alpha virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924
Alpha virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051
Alpha virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918
Alpha virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004
Alpha virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848
Alpha virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676
Alpha virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277
Alpha virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511
Alpha virt. eigenvalues -- 3.30619 3.62343
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
1 1 C 1S 0.99264 -0.04902 0.00000 -0.08364 0.00000
2 2S 0.01919 -0.00104 0.00000 -0.00170 0.00000
3 3S -0.01212 0.00156 0.00000 0.00453 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00002 0.00000 0.00007
6 4PZ 0.00014 -0.00001 0.00000 0.00005 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00038 0.00000 0.00033
9 5PZ 0.00164 -0.00073 0.00000 -0.00199 0.00000
10 6D 0 0.00011 0.00002 0.00000 -0.00031 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00007 0.00000 0.00030
13 6D+2 0.00038 0.00009 0.00000 0.00023 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.06718 0.23497 0.33741 0.66149 0.61922
16 2S 0.00114 0.00396 0.00599 0.01229 0.01140
17 3S 0.00222 -0.00057 -0.00167 -0.00798 -0.00649
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00009 0.00004 0.00007 0.00006 0.00003
20 4PZ 0.00012 0.00005 0.00004 0.00003 0.00015
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.00121 0.00000 0.00006 0.00207 0.00131
23 5PZ 0.00107 -0.00094 -0.00034 0.00065 0.00114
24 6D 0 0.00009 0.00005 0.00003 -0.00001 0.00001
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00023 -0.00002 0.00001 0.00039 0.00040
27 6D+2 0.00016 0.00006 0.00010 -0.00057 -0.00058
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.06718 0.23497 -0.33741 0.66149 -0.61922
30 2S 0.00114 0.00396 -0.00599 0.01229 -0.01140
31 3S 0.00222 -0.00057 0.00167 -0.00798 0.00649
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00009 -0.00004 0.00007 -0.00006 0.00003
34 4PZ 0.00012 0.00005 -0.00004 0.00003 -0.00015
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00121 0.00000 0.00006 -0.00207 0.00131
37 5PZ 0.00107 -0.00094 0.00034 0.00065 -0.00114
38 6D 0 0.00009 0.00005 -0.00003 -0.00001 -0.00001
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00023 0.00002 0.00001 -0.00039 0.00040
41 6D+2 0.00016 0.00006 -0.00010 -0.00057 0.00058
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.01273 0.66380 0.61912 -0.23747 -0.33771
44 2S -0.00005 0.01192 0.01127 -0.00463 -0.00649
45 3S 0.00044 -0.00426 -0.00568 0.00383 0.00567
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00002 -0.00004 -0.00004 0.00006 0.00004
48 4PZ -0.00010 -0.00015 -0.00014 0.00006 0.00001
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00017 -0.00017 0.00139 -0.00007 -0.00041
51 5PZ 0.00027 -0.00047 -0.00023 0.00157 0.00178
52 6D 0 0.00005 0.00035 0.00029 -0.00036 -0.00040
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00005 -0.00014 -0.00034 0.00017 0.00053
55 6D+2 -0.00006 0.00005 -0.00041 0.00010 0.00045
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.01273 0.66380 -0.61912 -0.23747 0.33771
58 2S -0.00005 0.01192 -0.01127 -0.00463 0.00649
59 3S 0.00044 -0.00426 0.00568 0.00383 -0.00567
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00002 0.00004 -0.00004 -0.00006 0.00004
62 4PZ -0.00010 -0.00015 0.00014 0.00006 -0.00001
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.00017 0.00017 0.00139 0.00007 -0.00041
65 5PZ 0.00027 -0.00047 0.00023 0.00157 -0.00178
66 6D 0 0.00005 0.00035 -0.00029 -0.00036 0.00040
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00005 0.00014 -0.00034 -0.00017 0.00053
69 6D+2 -0.00006 0.00005 0.00041 0.00010 -0.00045
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
72 2S 0.00122 0.00029 0.00000 0.00050 0.00000
73 3PX -0.00044 0.00006 0.00000 0.00014 0.00000
74 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
75 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
76 7 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
77 2S 0.00122 0.00029 0.00000 0.00050 0.00000
78 3PX 0.00044 -0.00006 0.00000 -0.00014 0.00000
79 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
80 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
81 8 H 1S -0.00010 -0.00001 -0.00006 -0.00058 -0.00062
82 2S 0.00018 0.00045 0.00043 0.00024 0.00033
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00006 0.00001 0.00008 0.00048 0.00051
85 3PZ -0.00014 0.00001 0.00000 0.00014 0.00008
86 9 H 1S -0.00010 -0.00001 0.00006 -0.00058 0.00062
87 2S 0.00018 0.00045 -0.00043 0.00024 -0.00033
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.00006 -0.00001 0.00008 -0.00048 0.00051
90 3PZ -0.00014 0.00001 0.00000 0.00014 -0.00008
91 10 H 1S -0.00007 -0.00038 -0.00048 0.00033 0.00054
92 2S 0.00015 0.00085 0.00051 0.00012 0.00001
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00025 0.00024 -0.00021 -0.00025
95 3PZ -0.00001 -0.00021 -0.00040 0.00017 0.00038
96 11 H 1S -0.00007 -0.00038 0.00048 0.00033 -0.00054
97 2S 0.00015 0.00085 -0.00051 0.00012 -0.00001
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.00025 0.00024 0.00021 -0.00025
100 3PZ -0.00001 -0.00021 0.00040 0.00017 -0.00038
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
1 1 C 1S -0.09174 0.00000 -0.14164 0.07406 0.00000
2 2S 0.18461 0.00000 0.28841 -0.15390 0.00000
3 3S 0.07470 0.00000 0.14241 -0.13618 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.10841 0.00000 0.00000 -0.18226
6 4PZ -0.07185 0.00000 0.01112 -0.12243 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.04040 0.00000 0.00000 -0.06511
9 5PZ -0.00210 0.00000 0.01862 -0.04065 0.00000
10 6D 0 0.00512 0.00000 -0.00298 -0.00012 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.02115 0.00000 0.00000 0.01554
13 6D+2 -0.01139 0.00000 -0.00584 -0.01236 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.09659 -0.12389 -0.02311 -0.08488 0.05970
16 2S 0.18739 0.24151 0.04147 0.17497 -0.12056
17 3S 0.12680 0.17597 0.07758 0.14165 -0.15006
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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82 2S 0.00446 0.02187 0.01446 0.04072 -0.04894
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.00707 -0.01483 -0.00353 -0.01599 0.01338
85 3PZ -0.00273 -0.00597 0.00203 -0.00608 0.00144
86 9 H 1S 0.04471 -0.11646 0.02780 0.16512 0.14946
87 2S 0.00446 -0.02187 0.01446 0.04072 0.04894
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89 3PY 0.00707 -0.01483 0.00353 0.01599 0.01338
90 3PZ -0.00273 0.00597 0.00203 -0.00608 -0.00144
91 10 H 1S 0.04638 0.08080 -0.09634 -0.10141 0.19822
92 2S -0.00055 0.01082 -0.01904 -0.02670 0.06428
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.00483 -0.00405 0.00886 0.00843 -0.00962
95 3PZ 0.00702 0.01143 -0.00931 -0.00622 0.01572
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97 2S -0.00055 -0.01082 -0.01904 -0.02670 -0.06428
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100 3PZ 0.00702 -0.01143 -0.00931 -0.00622 -0.01572
11 12 13 14 15
(A1)--O (B1)--O (B2)--O (A1)--O (A1)--O
Eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
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20 4PZ 0.05608 0.00000 -0.18541 -0.25777 -0.08532
21 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
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23 5PZ 0.01294 0.00000 -0.07341 -0.11072 -0.02675
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30 2S 0.02549 0.00000 -0.05521 -0.02036 -0.02817
31 3S 0.05727 0.00000 -0.06816 -0.02287 -0.02177
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34 4PZ 0.05608 0.00000 0.18541 -0.25777 -0.08532
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37 5PZ 0.01294 0.00000 0.07341 -0.11072 -0.02675
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45 3S 0.02870 0.00000 -0.01083 -0.00853 0.06648
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51 5PZ -0.05776 0.00000 0.08128 0.05941 0.05873
52 6D 0 -0.00184 0.00000 0.00950 0.01400 -0.01958
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55 6D+2 0.00183 0.00000 0.00754 0.01155 -0.01203
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57 5 C 1S -0.01200 0.00000 0.00793 -0.00776 -0.02275
58 2S 0.01809 0.00000 -0.02414 0.01449 0.05568
59 3S 0.02870 0.00000 0.01083 -0.00853 0.06648
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61 4PY -0.13706 0.00000 -0.02448 -0.27503 0.23870
62 4PZ -0.17381 0.00000 -0.27156 0.15904 0.12287
63 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
64 5PY -0.04215 0.00000 -0.01188 -0.11432 0.10047
65 5PZ -0.05776 0.00000 -0.08128 0.05941 0.05873
66 6D 0 -0.00184 0.00000 -0.00950 0.01400 -0.01958
67 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
68 6D-1 -0.00786 0.00000 0.02163 0.00227 -0.01093
69 6D+2 0.00183 0.00000 -0.00754 0.01155 -0.01203
70 6D-2 0.00000 0.00220 0.00000 0.00000 0.00000
71 6 H 1S 0.08019 -0.27190 0.00000 0.12891 0.14130
72 2S 0.02454 -0.09529 0.00000 0.05827 0.06518
73 3PX 0.00782 -0.01081 0.00000 0.00894 0.01110
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75 3PZ -0.00106 0.01621 0.00000 -0.00110 0.00100
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77 2S 0.02454 0.09529 0.00000 0.05827 0.06518
78 3PX -0.00782 -0.01081 0.00000 -0.00894 -0.01110
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80 3PZ -0.00106 -0.01621 0.00000 -0.00110 0.00100
81 8 H 1S 0.18156 0.00000 -0.18847 -0.13379 0.10336
82 2S 0.05054 0.00000 -0.07256 -0.05915 0.05180
83 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
84 3PY -0.01574 0.00000 0.01220 0.00793 -0.00400
85 3PZ -0.00472 0.00000 -0.00030 -0.00419 -0.00722
86 9 H 1S 0.18156 0.00000 0.18847 -0.13379 0.10336
87 2S 0.05054 0.00000 0.07256 -0.05915 0.05180
88 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
89 3PY 0.01574 0.00000 0.01220 -0.00793 0.00400
90 3PZ -0.00472 0.00000 0.00030 -0.00419 -0.00722
91 10 H 1S 0.18015 0.00000 -0.19909 0.03766 -0.19105
92 2S 0.04819 0.00000 -0.08642 0.01692 -0.08776
93 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
94 3PY -0.00905 0.00000 0.01130 0.00494 0.00220
95 3PZ 0.01334 0.00000 -0.00570 0.00695 -0.01079
96 11 H 1S 0.18015 0.00000 0.19909 0.03766 -0.19105
97 2S 0.04819 0.00000 0.08642 0.01692 -0.08776
98 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
99 3PY 0.00905 0.00000 0.01130 -0.00494 -0.00220
100 3PZ 0.01334 0.00000 0.00570 0.00695 -0.01079
16 17 18 19 20
(B2)--O (B1)--O (A2)--O (B1)--V (A1)--V
Eigenvalues -- -0.49943 -0.41031 -0.30418 0.13061 0.19480
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06359
2 2S 0.00000 0.00000 0.00000 0.00000 0.02821
3 3S 0.00000 0.00000 0.00000 0.00000 1.30497
4 4PX 0.00000 -0.17307 0.00000 -0.00561 0.00000
5 4PY 0.37148 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.11956
7 5PX 0.00000 -0.10569 0.00000 0.00593 0.00000
8 5PY 0.17971 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.31971
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11 6D+1 0.00000 -0.02872 0.00000 -0.03903 0.00000
12 6D-1 -0.02707 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00621
14 6D-2 0.00000 0.00000 0.02696 0.00000 0.00000
15 2 C 1S -0.00393 0.00000 0.00000 0.00000 -0.03332
16 2S 0.01131 0.00000 0.00000 0.00000 0.04091
17 3S 0.04324 0.00000 0.00000 0.00000 0.54515
18 4PX 0.00000 0.17833 0.32341 0.29047 0.00000
19 4PY -0.24287 0.00000 0.00000 0.00000 0.09442
20 4PZ 0.18707 0.00000 0.00000 0.00000 0.02447
21 5PX 0.00000 0.13209 0.28288 0.51574 0.00000
22 5PY -0.12494 0.00000 0.00000 0.00000 0.36971
23 5PZ 0.07308 0.00000 0.00000 0.00000 0.10271
24 6D 0 0.01279 0.00000 0.00000 0.00000 0.00468
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26 6D-1 -0.02479 0.00000 0.00000 0.00000 -0.00010
27 6D+2 0.00376 0.00000 0.00000 0.00000 -0.00631
28 6D-2 0.00000 -0.00525 -0.00694 0.00251 0.00000
29 3 C 1S 0.00393 0.00000 0.00000 0.00000 -0.03332
30 2S -0.01131 0.00000 0.00000 0.00000 0.04091
31 3S -0.04324 0.00000 0.00000 0.00000 0.54515
32 4PX 0.00000 0.17833 -0.32341 0.29047 0.00000
33 4PY -0.24287 0.00000 0.00000 0.00000 -0.09442
34 4PZ -0.18707 0.00000 0.00000 0.00000 0.02447
35 5PX 0.00000 0.13209 -0.28288 0.51574 0.00000
36 5PY -0.12494 0.00000 0.00000 0.00000 -0.36971
37 5PZ -0.07308 0.00000 0.00000 0.00000 0.10271
38 6D 0 -0.01279 0.00000 0.00000 0.00000 0.00468
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41 6D+2 -0.00376 0.00000 0.00000 0.00000 -0.00631
42 6D-2 0.00000 0.00525 -0.00694 -0.00251 0.00000
43 4 C 1S -0.01211 0.00000 0.00000 0.00000 -0.03177
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45 3S 0.01831 0.00000 0.00000 0.00000 0.61141
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47 4PY -0.00639 0.00000 0.00000 0.00000 0.04524
48 4PZ -0.11691 0.00000 0.00000 0.00000 -0.06920
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50 5PY 0.00056 0.00000 0.00000 0.00000 0.14199
51 5PZ -0.06650 0.00000 0.00000 0.00000 -0.21306
52 6D 0 0.00928 0.00000 0.00000 0.00000 0.00221
53 6D+1 0.00000 0.01766 0.02331 0.02529 0.00000
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56 6D-2 0.00000 -0.01250 0.01956 0.02129 0.00000
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58 2S -0.02513 0.00000 0.00000 0.00000 0.03858
59 3S -0.01831 0.00000 0.00000 0.00000 0.61141
60 4PX 0.00000 0.29535 -0.23762 -0.20696 0.00000
61 4PY -0.00639 0.00000 0.00000 0.00000 -0.04524
62 4PZ 0.11691 0.00000 0.00000 0.00000 -0.06920
63 5PX 0.00000 0.20417 -0.20962 -0.36754 0.00000
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65 5PZ 0.06650 0.00000 0.00000 0.00000 -0.21306
66 6D 0 -0.00928 0.00000 0.00000 0.00000 0.00221
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69 6D+2 -0.00660 0.00000 0.00000 0.00000 -0.00608
70 6D-2 0.00000 0.01250 0.01956 -0.02129 0.00000
71 6 H 1S 0.00000 0.16355 0.00000 0.13940 -0.01493
72 2S 0.00000 0.09947 0.00000 0.31286 -0.80418
73 3PX 0.00000 0.00354 0.00000 0.00164 -0.01005
74 3PY 0.01046 0.00000 -0.00085 0.00000 0.00000
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76 7 H 1S 0.00000 -0.16355 0.00000 -0.13940 -0.01493
77 2S 0.00000 -0.09947 0.00000 -0.31286 -0.80418
78 3PX 0.00000 0.00354 0.00000 0.00164 0.01005
79 3PY 0.01046 0.00000 0.00085 0.00000 0.00000
80 3PZ 0.00000 0.00715 0.00000 -0.00445 0.00892
81 8 H 1S -0.16461 0.00000 0.00000 0.00000 -0.00342
82 2S -0.07272 0.00000 0.00000 0.00000 -0.84050
83 3PX 0.00000 0.00653 0.01247 0.01517 0.00000
84 3PY 0.00670 0.00000 0.00000 0.00000 0.01099
85 3PZ 0.00863 0.00000 0.00000 0.00000 0.00275
86 9 H 1S 0.16461 0.00000 0.00000 0.00000 -0.00342
87 2S 0.07272 0.00000 0.00000 0.00000 -0.84050
88 3PX 0.00000 0.00653 -0.01247 0.01517 0.00000
89 3PY 0.00670 0.00000 0.00000 0.00000 -0.01099
90 3PZ -0.00863 0.00000 0.00000 0.00000 0.00275
91 10 H 1S 0.11648 0.00000 0.00000 0.00000 -0.01922
92 2S 0.05567 0.00000 0.00000 0.00000 -0.74398
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100 3PZ -0.00343 0.00000 0.00000 0.00000 -0.00844
21 22 23 24 25
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 0.22828 0.23352 0.24727 0.25280 0.25591
1 1 C 1S -0.06650 0.00000 0.00000 -0.05453 0.00000
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3 3S 1.58006 0.00000 0.00000 0.24113 0.00000
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9 5PZ 0.62125 0.00000 0.00000 0.67679 0.00000
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13 6D+2 0.01792 0.00000 0.00000 0.01113 0.00000
14 6D-2 0.00000 0.00000 -0.03224 0.00000 0.00000
15 2 C 1S 0.00748 0.04187 0.00000 0.05164 -0.03554
16 2S 0.00563 -0.03830 0.00000 -0.07793 0.07259
17 3S -0.12409 -1.17856 0.00000 -0.51506 -0.03849
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19 4PY 0.00160 -0.13513 0.00000 -0.08743 0.03932
20 4PZ -0.02993 -0.06070 0.00000 -0.04013 0.02332
21 5PX 0.00000 0.00000 -0.56699 0.00000 0.00000
22 5PY 0.16024 -0.73596 0.00000 -1.03433 0.84059
23 5PZ -0.18266 -0.31739 0.00000 -0.27320 0.31033
24 6D 0 -0.00010 0.00768 0.00000 0.00592 -0.01067
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27 6D+2 -0.00942 0.01360 0.00000 -0.00708 -0.00185
28 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
29 3 C 1S 0.00748 -0.04187 0.00000 0.05164 0.03554
30 2S 0.00563 0.03830 0.00000 -0.07793 -0.07259
31 3S -0.12409 1.17856 0.00000 -0.51506 0.03849
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45 3S -0.90009 -0.64014 0.00000 0.32781 -0.04858
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56 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
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58 2S -0.00842 0.01840 0.00000 0.04903 0.12441
59 3S -0.90009 0.64014 0.00000 0.32781 0.04858
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61 4PY 0.08618 -0.03575 0.00000 -0.03711 -0.03438
62 4PZ 0.11358 -0.08967 0.00000 -0.03915 -0.08007
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68 6D-1 -0.00627 0.00908 0.00000 0.01234 0.00772
69 6D+2 -0.00021 -0.00130 0.00000 -0.00850 0.01314
70 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
71 6 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
72 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
73 3PX -0.01422 0.00000 0.00000 -0.00849 0.00000
74 3PY 0.00000 -0.00192 0.01385 0.00000 -0.00050
75 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
76 7 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
77 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
78 3PX 0.01422 0.00000 0.00000 0.00849 0.00000
79 3PY 0.00000 -0.00192 -0.01385 0.00000 -0.00050
80 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
81 8 H 1S 0.03353 -0.01468 0.00000 0.03776 -0.01770
82 2S 0.04383 1.49963 0.00000 1.58014 -1.06978
83 3PX 0.00000 0.00000 -0.01355 0.00000 0.00000
84 3PY 0.00289 -0.02393 0.00000 -0.01103 0.00765
85 3PZ 0.00016 -0.00742 0.00000 -0.00918 -0.00292
86 9 H 1S 0.03353 0.01468 0.00000 0.03776 0.01770
87 2S 0.04383 -1.49963 0.00000 1.58014 1.06978
88 3PX 0.00000 0.00000 0.01355 0.00000 0.00000
89 3PY -0.00289 -0.02393 0.00000 0.01103 0.00765
90 3PZ 0.00016 0.00742 0.00000 -0.00918 0.00292
91 10 H 1S -0.00704 -0.00886 0.00000 0.00396 0.03018
92 2S 1.20478 0.87920 0.00000 -0.89525 1.83085
93 3PX 0.00000 0.00000 0.02087 0.00000 0.00000
94 3PY -0.00916 -0.00892 0.00000 0.01055 -0.00516
95 3PZ 0.01505 0.01105 0.00000 -0.00765 0.01123
96 11 H 1S -0.00704 0.00886 0.00000 0.00396 -0.03018
97 2S 1.20478 -0.87920 0.00000 -0.89525 -1.83085
98 3PX 0.00000 0.00000 -0.02087 0.00000 0.00000
99 3PY 0.00916 -0.00892 0.00000 -0.01055 -0.00516
100 3PZ 0.01505 -0.01105 0.00000 -0.00765 -0.01123
26 27 28 29 30
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 0.26213 0.36833 0.38154 0.45644 0.46583
1 1 C 1S 0.00000 0.00000 -0.08793 0.04561 0.00000
2 2S 0.00000 0.00000 -0.01765 0.10905 0.00000
3 3S 0.00000 0.00000 2.85387 -2.33734 0.00000
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5 4PY 0.00000 0.22542 0.00000 0.00000 -0.16369
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9 5PZ 0.00000 0.00000 -1.96788 2.04817 0.00000
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11 6D+1 0.02974 0.00000 0.00000 0.00000 0.00000
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15 2 C 1S 0.00000 0.05482 0.02709 -0.07550 0.05368
16 2S 0.00000 -0.05702 -0.02956 0.02278 0.02504
17 3S 0.00000 -1.54582 -0.78157 3.53740 -2.78045
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19 4PY 0.00000 0.16628 0.09502 -0.06216 0.09430
20 4PZ 0.00000 -0.08425 -0.12855 -0.16051 -0.13743
21 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.78978 1.21067 -1.90573 1.68419
23 5PZ 0.00000 -0.28031 -1.27222 -1.17872 1.24916
24 6D 0 0.00000 0.00894 -0.01651 0.03646 -0.03409
25 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.01979 0.00071 -0.00522 0.01901
27 6D+2 0.00000 0.01867 0.01864 -0.04637 0.02684
28 6D-2 -0.00761 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.05482 0.02709 -0.07550 -0.05368
30 2S 0.00000 0.05702 -0.02956 0.02278 -0.02504
31 3S 0.00000 1.54582 -0.78157 3.53740 2.78045
32 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
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34 4PZ 0.00000 0.08425 -0.12855 -0.16051 0.13743
35 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.78978 -1.21067 1.90573 1.68419
37 5PZ 0.00000 0.28031 -1.27222 -1.17872 -1.24916
38 6D 0 0.00000 -0.00894 -0.01651 0.03646 0.03409
39 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.01979 -0.00071 0.00522 0.01901
41 6D+2 0.00000 -0.01867 0.01864 -0.04637 -0.02684
42 6D-2 0.00761 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.02992 0.02420 0.04677 -0.09510
44 2S 0.00000 -0.04423 -0.04271 0.00095 -0.00912
45 3S 0.00000 -0.50150 -0.74588 -2.34584 4.59409
46 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.18043 -0.05071 0.11071 -0.06064
48 4PZ 0.00000 0.02937 -0.11682 -0.00220 0.09772
49 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.92533 -0.42460 -0.47151 -2.19794
51 5PZ 0.00000 0.53341 -0.32666 -1.86807 2.15359
52 6D 0 0.00000 -0.01635 -0.01566 -0.01079 0.02856
53 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.01618 0.02208 0.00771 0.02042
55 6D+2 0.00000 -0.01283 0.00642 0.02407 -0.05536
56 6D-2 -0.00736 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 -0.02992 0.02420 0.04677 0.09510
58 2S 0.00000 0.04423 -0.04271 0.00095 0.00912
59 3S 0.00000 0.50150 -0.74588 -2.34584 -4.59409
60 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.18043 0.05071 -0.11071 -0.06064
62 4PZ 0.00000 -0.02937 -0.11682 -0.00220 -0.09772
63 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.92533 0.42460 0.47151 -2.19794
65 5PZ 0.00000 -0.53341 -0.32666 -1.86807 -2.15359
66 6D 0 0.00000 0.01635 -0.01566 -0.01079 -0.02856
67 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.01618 -0.02208 -0.00771 0.02042
69 6D+2 0.00000 0.01283 0.00642 0.02407 0.05536
70 6D-2 0.00736 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.00064 0.00000 0.12606 -0.03126 0.00000
72 2S 1.85475 0.00000 0.48563 -0.35086 0.00000
73 3PX 0.01684 0.00000 -0.00328 -0.00489 0.00000
74 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
75 3PZ -0.02324 0.00000 -0.00227 -0.00654 0.00000
76 7 H 1S 0.00064 0.00000 0.12606 -0.03126 0.00000
77 2S -1.85475 0.00000 0.48563 -0.35086 0.00000
78 3PX 0.01684 0.00000 0.00328 0.00489 0.00000
79 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
80 3PZ 0.02324 0.00000 -0.00227 -0.00654 0.00000
81 8 H 1S 0.00000 -0.09543 0.04629 0.00179 0.03996
82 2S 0.00000 -0.42228 -0.33059 0.90537 -0.83749
83 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.00817 0.00419 0.01182 -0.01068
85 3PZ 0.00000 -0.01001 -0.01913 0.00851 0.02022
86 9 H 1S 0.00000 0.09543 0.04629 0.00179 -0.03996
87 2S 0.00000 0.42228 -0.33059 0.90537 0.83749
88 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00817 -0.00419 -0.01182 -0.01068
90 3PZ 0.00000 0.01001 -0.01913 0.00851 -0.02022
91 10 H 1S 0.00000 -0.05449 -0.08861 -0.06594 -0.01206
92 2S 0.00000 -0.10763 -0.05916 -0.54481 1.25025
93 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00842 -0.00653 -0.02958 -0.00303
95 3PZ 0.00000 0.01180 0.00947 -0.00431 -0.01825
96 11 H 1S 0.00000 0.05449 -0.08861 -0.06594 0.01206
97 2S 0.00000 0.10763 -0.05916 -0.54481 -1.25025
98 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00842 0.00653 0.02958 -0.00303
100 3PZ 0.00000 -0.01180 0.00947 -0.00431 0.01825
31 32 33 34 35
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.59286 0.61555 0.65915 0.69220 0.70685
1 1 C 1S 0.00684 0.00000 0.01282 0.00000 0.00000
2 2S 0.01230 0.00000 0.19334 0.00000 0.00000
3 3S -0.15772 0.00000 -0.41598 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.06847 0.00000
5 4PY 0.00000 -0.33523 0.00000 0.00000 -0.22428
6 4PZ -0.09950 0.00000 -0.43942 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.18620 0.00000
8 5PY 0.00000 -2.39537 0.00000 0.00000 0.47549
9 5PZ 0.05485 0.00000 2.03544 0.00000 0.00000
10 6D 0 0.08596 0.00000 0.04747 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.09344 0.00000
12 6D-1 0.00000 0.00138 0.00000 0.00000 -0.04467
13 6D+2 0.08316 0.00000 -0.05097 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01727 0.00173 -0.01676 0.00000 -0.02075
16 2S 0.06632 0.02429 0.09117 0.00000 -0.22674
17 3S 0.20837 -1.55441 1.10751 0.00000 -0.45760
18 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
19 4PY -0.00589 -0.04448 -0.06874 0.00000 0.08379
20 4PZ -0.11522 0.15852 0.21894 0.00000 0.27331
21 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
22 5PY -0.13591 -0.50002 -0.59852 0.00000 0.19367
23 5PZ -0.02936 3.29442 -0.90212 0.00000 -0.29142
24 6D 0 -0.05996 -0.02482 -0.04863 0.00000 -0.03439
25 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
26 6D-1 0.06641 -0.01720 -0.02718 0.00000 0.01042
27 6D+2 -0.14717 0.02893 -0.11881 0.00000 0.09337
28 6D-2 0.00000 0.00000 0.00000 0.01453 0.00000
29 3 C 1S 0.01727 -0.00173 -0.01676 0.00000 0.02075
30 2S 0.06632 -0.02429 0.09117 0.00000 0.22674
31 3S 0.20837 1.55441 1.10751 0.00000 0.45760
32 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
33 4PY 0.00589 -0.04448 0.06874 0.00000 0.08379
34 4PZ -0.11522 -0.15852 0.21894 0.00000 -0.27331
35 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
36 5PY 0.13591 -0.50002 0.59852 0.00000 0.19367
37 5PZ -0.02936 -3.29442 -0.90212 0.00000 0.29142
38 6D 0 -0.05996 0.02482 -0.04863 0.00000 0.03439
39 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
40 6D-1 -0.06641 -0.01720 0.02718 0.00000 0.01042
41 6D+2 -0.14717 -0.02893 -0.11881 0.00000 -0.09337
42 6D-2 0.00000 0.00000 0.00000 -0.01453 0.00000
43 4 C 1S 0.02189 0.00000 0.00341 0.00000 -0.06984
44 2S 0.16577 -0.05717 0.01414 0.00000 -0.04176
45 3S -0.28425 1.17619 -0.76295 0.00000 0.75862
46 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
47 4PY -0.04956 0.18915 -0.19007 0.00000 -0.26422
48 4PZ 0.08902 0.09031 -0.16064 0.00000 -0.30270
49 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
50 5PY -0.00917 2.59673 0.11035 0.00000 -0.32446
51 5PZ -0.16773 2.39737 -0.08528 0.00000 0.90965
52 6D 0 0.07645 0.02802 -0.00806 0.00000 -0.03551
53 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
54 6D-1 -0.12299 0.00868 -0.00228 0.00000 0.02945
55 6D+2 -0.06548 -0.01027 -0.04573 0.00000 0.11877
56 6D-2 0.00000 0.00000 0.00000 -0.02486 0.00000
57 5 C 1S 0.02189 0.00000 0.00341 0.00000 0.06984
58 2S 0.16577 0.05717 0.01414 0.00000 0.04176
59 3S -0.28425 -1.17619 -0.76295 0.00000 -0.75862
60 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
61 4PY 0.04956 0.18915 0.19007 0.00000 -0.26422
62 4PZ 0.08902 -0.09031 -0.16064 0.00000 0.30270
63 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
64 5PY 0.00917 2.59673 -0.11035 0.00000 -0.32446
65 5PZ -0.16773 -2.39737 -0.08528 0.00000 -0.90965
66 6D 0 0.07645 -0.02802 -0.00806 0.00000 0.03551
67 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
68 6D-1 0.12299 0.00868 0.00228 0.00000 0.02945
69 6D+2 -0.06548 0.01027 -0.04573 0.00000 -0.11877
70 6D-2 0.00000 0.00000 0.00000 0.02486 0.00000
71 6 H 1S 0.16366 0.00000 -0.29862 -0.31633 0.00000
72 2S -0.02974 0.00000 -0.23420 0.12540 0.00000
73 3PX -0.03247 0.00000 0.01457 0.01724 0.00000
74 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
75 3PZ 0.02809 0.00000 0.05613 -0.06436 0.00000
76 7 H 1S 0.16366 0.00000 -0.29862 0.31633 0.00000
77 2S -0.02974 0.00000 -0.23420 -0.12540 0.00000
78 3PX 0.03247 0.00000 -0.01457 0.01724 0.00000
79 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
80 3PZ 0.02809 0.00000 0.05613 0.06436 0.00000
81 8 H 1S 0.42403 -0.09309 0.01015 0.00000 -0.25463
82 2S -0.31112 -0.09486 0.15960 0.00000 0.04318
83 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
84 3PY 0.08472 -0.02683 0.02434 0.00000 -0.05570
85 3PZ 0.02578 0.01296 -0.00393 0.00000 -0.01485
86 9 H 1S 0.42403 0.09309 0.01015 0.00000 0.25463
87 2S -0.31112 0.09486 0.15960 0.00000 -0.04318
88 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
89 3PY -0.08472 -0.02683 -0.02434 0.00000 -0.05570
90 3PZ 0.02578 -0.01296 -0.00393 0.00000 0.01485
91 10 H 1S 0.43107 0.02056 -0.00347 0.00000 -0.36823
92 2S -0.33288 0.07896 0.00452 0.00000 0.60773
93 3PX 0.00000 0.00000 0.00000 0.01379 0.00000
94 3PY 0.04097 0.01386 0.01772 0.00000 -0.07134
95 3PZ -0.07535 -0.00108 0.01461 0.00000 0.05953
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100 3PZ -0.07535 0.00108 0.01461 0.00000 -0.05953
36 37 38 39 40
(A2)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.73227 0.74758 0.74792 0.75986 0.79020
1 1 C 1S 0.00000 0.00000 -0.03958 0.00000 -0.03385
2 2S 0.00000 0.00000 0.38193 0.00000 0.20919
3 3S 0.00000 0.00000 -0.01799 0.00000 -0.08204
4 4PX 0.00000 0.00000 0.00000 -0.00127 0.00000
5 4PY 0.00000 0.55510 0.00000 0.00000 0.00000
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8 5PY 0.00000 -1.05068 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.13587 0.00000 -0.53736
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12 6D-1 0.00000 0.01287 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.06004 0.00000 -0.03587
14 6D-2 -0.06644 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.07467 0.07392 0.00000 -0.00957
16 2S 0.00000 -0.04875 -0.04839 0.00000 0.27581
17 3S 0.00000 -1.29416 -0.92958 0.00000 -0.51719
18 4PX -0.57122 0.00000 0.00000 0.05539 0.00000
19 4PY 0.00000 -0.16139 0.00190 0.00000 0.01627
20 4PZ 0.00000 0.18775 -0.13699 0.00000 -0.33007
21 5PX 0.61853 0.00000 0.00000 -0.48508 0.00000
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23 5PZ 0.00000 1.15598 0.93084 0.00000 0.59037
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26 6D-1 0.00000 -0.00883 -0.04931 0.00000 -0.07064
27 6D+2 0.00000 -0.12562 -0.14432 0.00000 -0.01607
28 6D-2 0.06342 0.00000 0.00000 -0.13747 0.00000
29 3 C 1S 0.00000 -0.07467 0.07392 0.00000 -0.00957
30 2S 0.00000 0.04875 -0.04839 0.00000 0.27581
31 3S 0.00000 1.29416 -0.92958 0.00000 -0.51719
32 4PX 0.57122 0.00000 0.00000 0.05539 0.00000
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37 5PZ 0.00000 -1.15598 0.93084 0.00000 0.59037
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42 6D-2 0.06342 0.00000 0.00000 0.13747 0.00000
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49 5PX 0.45631 0.00000 0.00000 -0.16363 0.00000
50 5PY 0.00000 0.25670 -0.27247 0.00000 0.39827
51 5PZ 0.00000 1.60250 0.72792 0.00000 -0.10085
52 6D 0 0.00000 -0.02652 -0.04199 0.00000 0.08833
53 6D+1 -0.09186 0.00000 0.00000 0.05649 0.00000
54 6D-1 0.00000 -0.00147 0.07349 0.00000 0.07414
55 6D+2 0.00000 0.06836 0.02957 0.00000 -0.15677
56 6D-2 -0.02862 0.00000 0.00000 -0.11207 0.00000
57 5 C 1S 0.00000 0.06860 -0.05165 0.00000 0.02650
58 2S 0.00000 -0.22670 0.10870 0.00000 0.46033
59 3S 0.00000 -1.36762 0.87322 0.00000 0.09656
60 4PX 0.34935 0.00000 0.00000 0.26401 0.00000
61 4PY 0.00000 -0.01580 -0.31016 0.00000 0.28675
62 4PZ 0.00000 -0.03775 0.11940 0.00000 0.09355
63 5PX -0.45631 0.00000 0.00000 -0.16363 0.00000
64 5PY 0.00000 0.25670 0.27247 0.00000 -0.39827
65 5PZ 0.00000 -1.60250 0.72792 0.00000 -0.10085
66 6D 0 0.00000 0.02652 -0.04199 0.00000 0.08833
67 6D+1 0.09186 0.00000 0.00000 0.05649 0.00000
68 6D-1 0.00000 -0.00147 -0.07349 0.00000 -0.07414
69 6D+2 0.00000 -0.06836 0.02957 0.00000 -0.15677
70 6D-2 -0.02862 0.00000 0.00000 0.11207 0.00000
71 6 H 1S 0.00000 0.00000 -0.10512 0.61595 -0.07882
72 2S 0.00000 0.00000 0.04334 -0.43514 0.22801
73 3PX 0.00000 0.00000 -0.02570 -0.04723 -0.00258
74 3PY -0.04242 0.00897 0.00000 0.00000 0.00000
75 3PZ 0.00000 0.00000 -0.00542 0.07830 -0.04793
76 7 H 1S 0.00000 0.00000 -0.10512 -0.61595 -0.07882
77 2S 0.00000 0.00000 0.04334 0.43514 0.22801
78 3PX 0.00000 0.00000 0.02570 -0.04723 0.00258
79 3PY 0.04242 0.00897 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 -0.00542 -0.07830 -0.04793
81 8 H 1S 0.00000 0.37742 0.24442 0.00000 -0.29515
82 2S 0.00000 -0.72648 -0.66022 0.00000 0.03007
83 3PX -0.00243 0.00000 0.00000 -0.03926 0.00000
84 3PY 0.00000 0.09941 0.07363 0.00000 -0.02620
85 3PZ 0.00000 0.02347 0.04617 0.00000 -0.03618
86 9 H 1S 0.00000 -0.37742 0.24442 0.00000 -0.29515
87 2S 0.00000 0.72648 -0.66022 0.00000 0.03007
88 3PX 0.00243 0.00000 0.00000 -0.03926 0.00000
89 3PY 0.00000 0.09941 -0.07363 0.00000 0.02620
90 3PZ 0.00000 -0.02347 0.04617 0.00000 -0.03618
91 10 H 1S 0.00000 -0.23383 -0.32283 0.00000 0.02843
92 2S 0.00000 0.68716 0.66914 0.00000 -0.05079
93 3PX 0.00854 0.00000 0.00000 -0.00549 0.00000
94 3PY 0.00000 -0.02010 -0.04112 0.00000 0.01141
95 3PZ 0.00000 0.06367 0.07634 0.00000 -0.04767
96 11 H 1S 0.00000 0.23383 -0.32283 0.00000 0.02843
97 2S 0.00000 -0.68716 0.66914 0.00000 -0.05079
98 3PX -0.00854 0.00000 0.00000 -0.00549 0.00000
99 3PY 0.00000 -0.02010 0.04112 0.00000 -0.01141
100 3PZ 0.00000 -0.06367 0.07634 0.00000 -0.04767
41 42 43 44 45
(B1)--V (B2)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 0.82039 0.83773 0.85141 0.88022 0.89201
1 1 C 1S 0.00000 0.00000 0.00000 0.03639 0.00000
2 2S 0.00000 0.00000 0.00000 -0.26591 0.00000
3 3S 0.00000 0.00000 0.00000 -1.41017 0.00000
4 4PX 0.13944 0.00000 0.00000 0.00000 -0.91539
5 4PY 0.00000 -0.37184 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.36592 0.00000
7 5PX -0.65979 0.00000 0.00000 0.00000 2.48250
8 5PY 0.00000 1.72597 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 1.95301 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.02007 0.00000
11 6D+1 0.08381 0.00000 0.00000 0.00000 0.23521
12 6D-1 0.00000 -0.17662 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.30973 0.00000
14 6D-2 0.00000 0.00000 0.03639 0.00000 0.00000
15 2 C 1S 0.00000 0.02100 0.00000 -0.02649 0.00000
16 2S 0.00000 0.01831 0.00000 -0.06819 0.00000
17 3S 0.00000 -0.72203 0.00000 0.29199 0.00000
18 4PX -0.62410 0.00000 0.42320 0.00000 -0.10051
19 4PY 0.00000 -0.37489 0.00000 0.27731 0.00000
20 4PZ 0.00000 0.02612 0.00000 -0.20758 0.00000
21 5PX 1.08598 0.00000 -0.81495 0.00000 -0.30081
22 5PY 0.00000 1.32268 0.00000 -1.28915 0.00000
23 5PZ 0.00000 -0.44109 0.00000 0.94050 0.00000
24 6D 0 0.00000 -0.12733 0.00000 -0.12844 0.00000
25 6D+1 -0.04061 0.00000 0.06149 0.00000 -0.05206
26 6D-1 0.00000 0.16389 0.00000 -0.12865 0.00000
27 6D+2 0.00000 -0.03122 0.00000 0.03566 0.00000
28 6D-2 -0.00088 0.00000 0.03274 0.00000 0.01174
29 3 C 1S 0.00000 -0.02100 0.00000 -0.02649 0.00000
30 2S 0.00000 -0.01831 0.00000 -0.06819 0.00000
31 3S 0.00000 0.72203 0.00000 0.29199 0.00000
32 4PX -0.62410 0.00000 -0.42320 0.00000 -0.10051
33 4PY 0.00000 -0.37489 0.00000 -0.27731 0.00000
34 4PZ 0.00000 -0.02612 0.00000 -0.20758 0.00000
35 5PX 1.08598 0.00000 0.81495 0.00000 -0.30081
36 5PY 0.00000 1.32268 0.00000 1.28915 0.00000
37 5PZ 0.00000 0.44109 0.00000 0.94050 0.00000
38 6D 0 0.00000 0.12733 0.00000 -0.12844 0.00000
39 6D+1 -0.04061 0.00000 -0.06149 0.00000 -0.05206
40 6D-1 0.00000 0.16389 0.00000 0.12865 0.00000
41 6D+2 0.00000 0.03122 0.00000 0.03566 0.00000
42 6D-2 0.00088 0.00000 0.03274 0.00000 -0.01174
43 4 C 1S 0.00000 0.02070 0.00000 0.00467 0.00000
44 2S 0.00000 0.00970 0.00000 -0.05806 0.00000
45 3S 0.00000 -0.87823 0.00000 0.30392 0.00000
46 4PX 0.38998 0.00000 -0.64726 0.00000 -0.03478
47 4PY 0.00000 -0.34336 0.00000 -0.02102 0.00000
48 4PZ 0.00000 0.10575 0.00000 -0.31799 0.00000
49 5PX -0.63443 0.00000 1.27957 0.00000 0.00196
50 5PY 0.00000 1.38688 0.00000 0.22528 0.00000
51 5PZ 0.00000 -0.42923 0.00000 0.81763 0.00000
52 6D 0 0.00000 0.13109 0.00000 0.02156 0.00000
53 6D+1 -0.05606 0.00000 0.04901 0.00000 0.05118
54 6D-1 0.00000 -0.06575 0.00000 0.15714 0.00000
55 6D+2 0.00000 0.10177 0.00000 0.01153 0.00000
56 6D-2 -0.07517 0.00000 -0.02784 0.00000 -0.06808
57 5 C 1S 0.00000 -0.02070 0.00000 0.00467 0.00000
58 2S 0.00000 -0.00970 0.00000 -0.05806 0.00000
59 3S 0.00000 0.87823 0.00000 0.30392 0.00000
60 4PX 0.38998 0.00000 0.64726 0.00000 -0.03478
61 4PY 0.00000 -0.34336 0.00000 0.02102 0.00000
62 4PZ 0.00000 -0.10575 0.00000 -0.31799 0.00000
63 5PX -0.63443 0.00000 -1.27957 0.00000 0.00196
64 5PY 0.00000 1.38688 0.00000 -0.22528 0.00000
65 5PZ 0.00000 0.42923 0.00000 0.81763 0.00000
66 6D 0 0.00000 -0.13109 0.00000 0.02156 0.00000
67 6D+1 -0.05606 0.00000 -0.04901 0.00000 0.05118
68 6D-1 0.00000 -0.06575 0.00000 -0.15714 0.00000
69 6D+2 0.00000 -0.10177 0.00000 0.01153 0.00000
70 6D-2 0.07517 0.00000 -0.02784 0.00000 0.06808
71 6 H 1S -0.05144 0.00000 0.00000 0.25691 0.01294
72 2S 0.09655 0.00000 0.00000 -1.03609 1.50580
73 3PX 0.01303 0.00000 0.00000 -0.13520 0.16831
74 3PY 0.00000 -0.02009 0.05565 0.00000 0.00000
75 3PZ 0.03986 0.00000 0.00000 0.04358 -0.14588
76 7 H 1S 0.05144 0.00000 0.00000 0.25691 -0.01294
77 2S -0.09655 0.00000 0.00000 -1.03609 -1.50580
78 3PX 0.01303 0.00000 0.00000 0.13520 0.16831
79 3PY 0.00000 -0.02009 -0.05565 0.00000 0.00000
80 3PZ -0.03986 0.00000 0.00000 0.04358 0.14588
81 8 H 1S 0.00000 0.13288 0.00000 -0.03647 0.00000
82 2S 0.00000 -1.03354 0.00000 0.55589 0.00000
83 3PX -0.00217 0.00000 0.00802 0.00000 -0.03361
84 3PY 0.00000 0.10634 0.00000 -0.06812 0.00000
85 3PZ 0.00000 0.03235 0.00000 -0.01521 0.00000
86 9 H 1S 0.00000 -0.13288 0.00000 -0.03647 0.00000
87 2S 0.00000 1.03354 0.00000 0.55589 0.00000
88 3PX -0.00217 0.00000 -0.00802 0.00000 -0.03361
89 3PY 0.00000 0.10634 0.00000 0.06812 0.00000
90 3PZ 0.00000 -0.03235 0.00000 -0.01521 0.00000
91 10 H 1S 0.00000 0.11892 0.00000 0.03960 0.00000
92 2S 0.00000 -0.87754 0.00000 0.54884 0.00000
93 3PX -0.00146 0.00000 -0.00042 0.00000 -0.03676
94 3PY 0.00000 0.05814 0.00000 -0.04146 0.00000
95 3PZ 0.00000 -0.06413 0.00000 0.04815 0.00000
96 11 H 1S 0.00000 -0.11892 0.00000 0.03960 0.00000
97 2S 0.00000 0.87754 0.00000 0.54884 0.00000
98 3PX -0.00146 0.00000 0.00042 0.00000 -0.03676
99 3PY 0.00000 0.05814 0.00000 0.04146 0.00000
100 3PZ 0.00000 0.06413 0.00000 0.04815 0.00000
46 47 48 49 50
(A1)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.91509 0.94046 0.96458 0.98876 1.02508
1 1 C 1S 0.06544 0.01594 0.00000 -0.00898 0.00000
2 2S -0.64706 -0.20483 0.00000 -0.27159 0.00000
3 3S 1.99866 1.81147 0.00000 0.40397 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.23967 0.00000 0.40601
6 4PZ -0.21943 0.27448 0.00000 -0.24011 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -1.59294 0.00000 -3.09103
9 5PZ -0.30566 -1.23315 0.00000 0.48860 0.00000
10 6D 0 -0.02333 0.13404 0.00000 0.06144 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.20135 0.00000 0.18037
13 6D+2 0.03346 -0.05861 0.00000 0.11383 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00711 -0.01241 0.00319 -0.00437 -0.02131
16 2S 0.32909 0.00188 -0.09235 -0.54839 -0.54451
17 3S -0.47153 -1.29010 1.50685 1.03567 0.74288
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.29363 -0.51602 0.39883 -0.15403 -0.08756
20 4PZ 0.26595 -0.17364 -0.00642 -0.20923 -0.47140
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.60923 2.17578 -2.23739 0.52382 0.19395
23 5PZ -0.36513 0.72620 0.53497 0.84475 3.09653
24 6D 0 0.06805 -0.13720 0.06959 -0.12114 -0.16231
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.08548 0.02970 0.01293 0.01436 -0.17027
27 6D+2 0.01039 0.01019 -0.02672 -0.07768 -0.00023
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00711 -0.01241 -0.00319 -0.00437 0.02131
30 2S 0.32909 0.00188 0.09235 -0.54839 0.54451
31 3S -0.47153 -1.29010 -1.50685 1.03567 -0.74288
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.29363 0.51602 0.39883 0.15403 -0.08756
34 4PZ 0.26595 -0.17364 0.00642 -0.20923 0.47140
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.60923 -2.17578 -2.23739 -0.52382 0.19395
37 5PZ -0.36513 0.72620 -0.53497 0.84475 -3.09653
38 6D 0 0.06805 -0.13720 -0.06959 -0.12114 0.16231
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.08548 -0.02970 0.01293 -0.01436 -0.17027
41 6D+2 0.01039 0.01019 0.02672 -0.07768 0.00023
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01100 0.00267 -0.00954 0.00040 0.01356
44 2S 0.22017 0.08724 -0.00207 -0.69443 -0.21313
45 3S -0.11850 0.56064 -2.03212 2.05557 1.58739
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00892 0.08072 -0.46018 -0.20316 -0.18869
48 4PZ 0.12658 -0.38352 0.38154 0.21275 -0.25648
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.01114 -0.56475 2.86335 0.70265 1.28883
51 5PZ -0.29871 1.46565 -1.84052 -0.45206 1.85039
52 6D 0 -0.00879 0.14293 0.01919 0.07206 0.12908
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.02256 0.12433 -0.00851 -0.09322 0.04370
55 6D+2 -0.02551 -0.00172 0.14546 0.00680 0.02798
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.01100 0.00267 0.00954 0.00040 -0.01356
58 2S 0.22017 0.08724 0.00207 -0.69443 0.21313
59 3S -0.11850 0.56064 2.03212 2.05557 -1.58739
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00892 -0.08072 -0.46018 0.20316 -0.18869
62 4PZ 0.12658 -0.38352 -0.38154 0.21275 0.25648
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.01114 0.56475 2.86335 -0.70265 1.28883
65 5PZ -0.29871 1.46565 1.84052 -0.45206 -1.85039
66 6D 0 -0.00879 0.14293 -0.01919 0.07206 -0.12908
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.02256 -0.12433 -0.00851 0.09322 0.04370
69 6D+2 -0.02551 -0.00172 -0.14546 0.00680 -0.02798
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
72 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
73 3PX -0.18284 0.04216 0.00000 -0.05888 0.00000
74 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
75 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
76 7 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
77 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
78 3PX 0.18284 -0.04216 0.00000 0.05888 0.00000
79 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
80 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
81 8 H 1S -0.09336 -0.01876 0.03203 -0.18685 -0.18197
82 2S -0.04343 -1.29601 0.93562 -0.81210 -0.79423
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00157 0.11836 -0.06537 0.10409 0.09266
85 3PZ 0.03543 0.03631 -0.02418 0.02767 -0.01022
86 9 H 1S -0.09336 -0.01876 -0.03203 -0.18685 0.18197
87 2S -0.04343 -1.29601 -0.93562 -0.81210 0.79423
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.00157 -0.11836 -0.06537 -0.10409 0.09266
90 3PZ 0.03543 0.03631 0.02418 0.02767 0.01022
91 10 H 1S -0.20248 0.01624 -0.10640 -0.14554 0.06619
92 2S -0.08229 0.93944 -1.52083 -0.97203 0.20258
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00552 -0.05272 0.05346 0.08300 -0.01640
95 3PZ 0.02304 0.07003 -0.09548 -0.12990 -0.03791
96 11 H 1S -0.20248 0.01624 0.10640 -0.14554 -0.06619
97 2S -0.08229 0.93944 1.52083 -0.97203 -0.20258
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY -0.00552 0.05272 0.05346 -0.08300 -0.01640
100 3PZ 0.02304 0.07003 0.09548 -0.12990 0.03791
51 52 53 54 55
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.07501 1.13582 1.17322 1.17511 1.23833
1 1 C 1S 0.00000 0.00000 0.00000 0.03742 0.00000
2 2S 0.00000 0.00000 0.00000 0.46549 0.00000
3 3S 0.00000 0.00000 0.00000 -1.90480 0.00000
4 4PX 0.00000 0.00000 -0.20381 0.00000 0.00000
5 4PY -0.03315 0.00000 0.00000 0.00000 0.09872
6 4PZ 0.00000 0.00000 0.00000 0.25829 0.00000
7 5PX 0.00000 0.00000 1.11489 0.00000 0.00000
8 5PY 0.05196 0.00000 0.00000 0.00000 -0.49060
9 5PZ 0.00000 0.00000 0.00000 -0.77807 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.11792 0.00000
11 6D+1 0.00000 0.00000 0.06905 0.00000 0.00000
12 6D-1 0.03564 0.00000 0.00000 0.00000 -0.10856
13 6D+2 0.00000 0.00000 0.00000 -0.06044 0.00000
14 6D-2 0.00000 0.47465 0.00000 0.00000 0.00000
15 2 C 1S -0.00678 0.00000 0.00000 0.00997 0.01308
16 2S -0.76148 0.00000 0.00000 0.82167 0.38897
17 3S 3.33032 0.00000 0.00000 -2.96997 0.28191
18 4PX 0.00000 0.00998 0.10716 0.00000 0.00000
19 4PY -0.16355 0.00000 0.00000 -0.02229 -0.24432
20 4PZ 0.11674 0.00000 0.00000 -0.03768 -0.09222
21 5PX 0.00000 -0.17608 -0.26061 0.00000 0.00000
22 5PY 0.52234 0.00000 0.00000 -0.66065 1.94576
23 5PZ -1.14495 0.00000 0.00000 1.40775 0.81947
24 6D 0 0.05571 0.00000 0.00000 -0.10669 0.15375
25 6D+1 0.00000 0.24831 0.17658 0.00000 0.00000
26 6D-1 0.06675 0.00000 0.00000 -0.04946 -0.07226
27 6D+2 0.04493 0.00000 0.00000 -0.04959 -0.04695
28 6D-2 0.00000 -0.21021 0.20886 0.00000 0.00000
29 3 C 1S 0.00678 0.00000 0.00000 0.00997 -0.01308
30 2S 0.76148 0.00000 0.00000 0.82167 -0.38897
31 3S -3.33032 0.00000 0.00000 -2.96997 -0.28191
32 4PX 0.00000 -0.00998 0.10716 0.00000 0.00000
33 4PY -0.16355 0.00000 0.00000 0.02229 -0.24432
34 4PZ -0.11674 0.00000 0.00000 -0.03768 0.09222
35 5PX 0.00000 0.17608 -0.26061 0.00000 0.00000
36 5PY 0.52234 0.00000 0.00000 0.66065 1.94576
37 5PZ 1.14495 0.00000 0.00000 1.40775 -0.81947
38 6D 0 -0.05571 0.00000 0.00000 -0.10669 -0.15375
39 6D+1 0.00000 -0.24831 0.17658 0.00000 0.00000
40 6D-1 0.06675 0.00000 0.00000 0.04946 -0.07226
41 6D+2 -0.04493 0.00000 0.00000 -0.04959 0.04695
42 6D-2 0.00000 -0.21021 -0.20886 0.00000 0.00000
43 4 C 1S -0.01673 0.00000 0.00000 -0.01632 0.00570
44 2S -0.57534 0.00000 0.00000 -0.61493 0.19670
45 3S 1.32565 0.00000 0.00000 3.21706 0.58842
46 4PX 0.00000 0.02253 0.19760 0.00000 0.00000
47 4PY 0.25428 0.00000 0.00000 -0.18260 -0.08830
48 4PZ 0.33978 0.00000 0.00000 -0.01490 0.14257
49 5PX 0.00000 0.19946 -0.09948 0.00000 0.00000
50 5PY -2.06305 0.00000 0.00000 1.43944 0.22142
51 5PZ -2.49013 0.00000 0.00000 0.41379 -1.27385
52 6D 0 -0.22175 0.00000 0.00000 0.11332 0.09143
53 6D+1 0.00000 -0.06412 -0.35000 0.00000 0.00000
54 6D-1 -0.06329 0.00000 0.00000 0.14984 0.08733
55 6D+2 -0.05451 0.00000 0.00000 0.05016 -0.03211
56 6D-2 0.00000 -0.04137 0.12809 0.00000 0.00000
57 5 C 1S 0.01673 0.00000 0.00000 -0.01632 -0.00570
58 2S 0.57534 0.00000 0.00000 -0.61493 -0.19670
59 3S -1.32565 0.00000 0.00000 3.21706 -0.58842
60 4PX 0.00000 -0.02253 0.19760 0.00000 0.00000
61 4PY 0.25428 0.00000 0.00000 0.18260 -0.08830
62 4PZ -0.33978 0.00000 0.00000 -0.01490 -0.14257
63 5PX 0.00000 -0.19946 -0.09948 0.00000 0.00000
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69 6D+2 0.05451 0.00000 0.00000 0.05016 0.03211
70 6D-2 0.00000 -0.04137 -0.12809 0.00000 0.00000
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72 2S 0.00000 0.00000 0.45117 0.43895 0.00000
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77 2S 0.00000 0.00000 -0.45117 0.43895 0.00000
78 3PX 0.00000 0.00000 0.07217 -0.04791 0.00000
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81 8 H 1S -0.15229 0.00000 0.00000 0.35707 -0.66736
82 2S -0.51064 0.00000 0.00000 0.44718 -0.79316
83 3PX 0.00000 -0.12488 0.10349 0.00000 0.00000
84 3PY 0.10353 0.00000 0.00000 -0.06046 -0.06081
85 3PZ 0.05766 0.00000 0.00000 0.02601 0.00964
86 9 H 1S 0.15229 0.00000 0.00000 0.35707 0.66736
87 2S 0.51064 0.00000 0.00000 0.44718 0.79316
88 3PX 0.00000 0.12488 0.10349 0.00000 0.00000
89 3PY 0.10353 0.00000 0.00000 0.06046 -0.06081
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91 10 H 1S -0.23429 0.00000 0.00000 -0.39739 -0.43274
92 2S -0.62772 0.00000 0.00000 -0.49002 -0.48353
93 3PX 0.00000 0.08021 0.19517 0.00000 0.00000
94 3PY 0.04459 0.00000 0.00000 0.07125 -0.08908
95 3PZ -0.05159 0.00000 0.00000 -0.02778 -0.03432
96 11 H 1S 0.23429 0.00000 0.00000 -0.39739 0.43274
97 2S 0.62772 0.00000 0.00000 -0.49002 0.48353
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56 57 58 59 60
(B1)--V (B2)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 1.24780 1.28115 1.31396 1.33769 1.45988
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23 5PZ 0.00000 0.67192 0.00000 -0.80830 -0.66732
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42 6D-2 0.05392 0.00000 -0.27242 0.00000 0.00000
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45 3S 0.00000 1.48671 0.00000 -1.83604 -0.50868
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53 6D+1 0.09054 0.00000 0.27320 0.00000 0.00000
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55 6D+2 0.00000 -0.00438 0.00000 -0.20448 0.13389
56 6D-2 0.46648 0.00000 -0.05089 0.00000 0.00000
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58 2S 0.00000 0.77061 0.00000 0.43629 -0.02278
59 3S 0.00000 -1.48671 0.00000 -1.83604 -0.50868
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61 4PY 0.00000 0.07488 0.00000 0.19323 0.16341
62 4PZ 0.00000 0.11142 0.00000 -0.01732 -0.03031
63 5PX -0.05512 0.00000 -0.17342 0.00000 0.00000
64 5PY 0.00000 1.38298 0.00000 -1.23717 -0.22384
65 5PZ 0.00000 0.87583 0.00000 -2.13209 -0.17144
66 6D 0 0.00000 0.02181 0.00000 -0.11947 -0.09752
67 6D+1 0.09054 0.00000 -0.27320 0.00000 0.00000
68 6D-1 0.00000 0.16868 0.00000 -0.03268 -0.19263
69 6D+2 0.00000 0.00438 0.00000 -0.20448 0.13389
70 6D-2 -0.46648 0.00000 -0.05089 0.00000 0.00000
71 6 H 1S 0.07270 0.00000 0.00000 -0.19908 -0.33576
72 2S 0.13490 0.00000 0.00000 -0.25003 -0.36449
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77 2S -0.13490 0.00000 0.00000 -0.25003 -0.36449
78 3PX 0.03261 0.00000 0.00000 -0.04462 0.08906
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81 8 H 1S 0.00000 0.45984 0.00000 0.35002 0.68557
82 2S 0.00000 0.49329 0.00000 0.77025 0.33790
83 3PX -0.15974 0.00000 -0.25872 0.00000 0.00000
84 3PY 0.00000 0.02405 0.00000 0.08385 0.15624
85 3PZ 0.00000 0.03122 0.00000 0.10992 -0.08110
86 9 H 1S 0.00000 -0.45984 0.00000 0.35002 0.68557
87 2S 0.00000 -0.49329 0.00000 0.77025 0.33790
88 3PX -0.15974 0.00000 0.25872 0.00000 0.00000
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90 3PZ 0.00000 -0.03122 0.00000 0.10992 -0.08110
91 10 H 1S 0.00000 -0.66678 0.00000 -0.57981 0.25052
92 2S 0.00000 -0.75660 0.00000 -0.72701 -0.14426
93 3PX 0.14465 0.00000 -0.22510 0.00000 0.00000
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95 3PZ 0.00000 0.02751 0.00000 0.13869 -0.04169
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100 3PZ 0.00000 -0.02751 0.00000 0.13869 -0.04169
61 62 63 64 65
(B2)--V (A1)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.50631 1.52716 1.61924 1.62122 1.75113
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8 5PY 0.97510 0.00000 0.00000 0.00000 0.00000
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15 2 C 1S 0.06389 0.03577 0.00000 0.00000 0.00138
16 2S 0.61736 0.37029 0.00000 0.00000 -0.04005
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20 4PZ 0.20785 -0.09272 0.00000 0.00000 0.04320
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22 5PY 3.51771 1.65511 0.00000 0.00000 -0.51032
23 5PZ 1.78467 0.14988 0.00000 0.00000 -0.14690
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27 6D+2 0.04731 -0.18257 0.00000 0.00000 -0.01188
28 6D-2 0.00000 0.00000 0.41123 -0.34970 0.00000
29 3 C 1S -0.06389 0.03577 0.00000 0.00000 0.00138
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31 3S 6.93007 -3.95329 0.00000 0.00000 0.23148
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34 4PZ -0.20785 -0.09272 0.00000 0.00000 0.04320
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45 3S 10.31676 1.69768 0.00000 0.00000 0.07787
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58 2S 1.10029 -0.37222 0.00000 0.00000 0.29889
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72 2S 0.00000 -0.20492 0.10388 0.00000 -0.02706
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74 3PY -0.15963 0.00000 0.00000 0.46466 0.00000
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77 2S 0.00000 -0.20492 -0.10388 0.00000 -0.02706
78 3PX 0.00000 0.09280 0.21109 0.00000 0.03469
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82 2S -0.84120 -0.15846 0.00000 0.00000 0.17027
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85 3PZ -0.05431 -0.20492 0.00000 0.00000 0.05240
86 9 H 1S 0.19634 -0.12867 0.00000 0.00000 0.00037
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66 67 68 69 70
(A2)--V (A1)--V (B2)--V (B1)--V (B1)--V
Eigenvalues -- 1.75167 1.80086 1.81051 1.85090 1.88072
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82 2S 0.00000 -0.20184 0.09119 0.00000 0.00000
83 3PX 0.31301 0.00000 0.00000 0.62591 -0.02404
84 3PY 0.00000 -0.11538 0.16919 0.00000 0.00000
85 3PZ 0.00000 0.34141 -0.45718 0.00000 0.00000
86 9 H 1S 0.00000 0.08701 0.07291 0.00000 0.00000
87 2S 0.00000 -0.20184 -0.09119 0.00000 0.00000
88 3PX -0.31301 0.00000 0.00000 0.62591 -0.02404
89 3PY 0.00000 0.11538 0.16919 0.00000 0.00000
90 3PZ 0.00000 0.34141 0.45718 0.00000 0.00000
91 10 H 1S 0.00000 0.30770 -0.17081 0.00000 0.00000
92 2S 0.00000 0.10438 -0.29739 0.00000 0.00000
93 3PX -0.46696 0.00000 0.00000 0.21438 -0.26837
94 3PY 0.00000 -0.08741 0.21606 0.00000 0.00000
95 3PZ 0.00000 -0.20781 0.11292 0.00000 0.00000
96 11 H 1S 0.00000 0.30770 0.17081 0.00000 0.00000
97 2S 0.00000 0.10438 0.29739 0.00000 0.00000
98 3PX 0.46696 0.00000 0.00000 0.21438 -0.26837
99 3PY 0.00000 0.08741 0.21606 0.00000 0.00000
100 3PZ 0.00000 -0.20781 -0.11292 0.00000 0.00000
71 72 73 74 75
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 1.92402 1.94736 1.95918 2.00112 2.02861
1 1 C 1S -0.13236 0.00000 -0.06253 0.00000 -0.06493
2 2S -0.98721 0.00000 -0.04219 0.00000 0.12458
3 3S 6.03022 0.00000 4.11256 0.00000 1.77720
4 4PX 0.00000 0.00000 0.00000 -0.13079 0.00000
5 4PY 0.00000 0.44484 0.00000 0.00000 0.00000
6 4PZ -0.24939 0.00000 -0.36875 0.00000 -0.24529
7 5PX 0.00000 0.00000 0.00000 0.80571 0.00000
8 5PY 0.00000 -0.27457 0.00000 0.00000 0.00000
9 5PZ -2.64709 0.00000 -0.24244 0.00000 -1.24944
10 6D 0 0.52044 0.00000 -0.14457 0.00000 -0.05445
11 6D+1 0.00000 0.00000 0.00000 0.43690 0.00000
12 6D-1 0.00000 0.09320 0.00000 0.00000 0.00000
13 6D+2 0.05075 0.00000 0.21976 0.00000 -0.74342
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.06903 0.02159 0.02261 0.00000 0.01935
16 2S 0.42580 0.37347 0.39958 0.00000 0.08586
17 3S -3.68845 0.12903 -1.52696 0.00000 -0.29287
18 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
19 4PY 0.08410 -0.16398 -0.12618 0.00000 0.29802
20 4PZ -0.02944 -0.12015 0.00160 0.00000 -0.55528
21 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
22 5PY 2.01700 1.45462 1.88358 0.00000 0.17550
23 5PZ 0.14630 0.12996 -1.11740 0.00000 -0.65365
24 6D 0 -0.18081 -0.33391 -0.04204 0.00000 0.11419
25 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
26 6D-1 0.22151 0.27665 0.30614 0.00000 0.28620
27 6D+2 0.32504 0.02680 0.14938 0.00000 0.27755
28 6D-2 0.00000 0.00000 0.00000 0.10641 0.00000
29 3 C 1S 0.06903 -0.02159 0.02261 0.00000 0.01935
30 2S 0.42580 -0.37347 0.39958 0.00000 0.08586
31 3S -3.68845 -0.12903 -1.52696 0.00000 -0.29287
32 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
33 4PY -0.08410 -0.16398 0.12618 0.00000 -0.29802
34 4PZ -0.02944 0.12015 0.00160 0.00000 -0.55528
35 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
36 5PY -2.01700 1.45462 -1.88358 0.00000 -0.17550
37 5PZ 0.14630 -0.12996 -1.11740 0.00000 -0.65365
38 6D 0 -0.18081 0.33391 -0.04204 0.00000 0.11419
39 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
40 6D-1 -0.22151 0.27665 -0.30614 0.00000 -0.28620
41 6D+2 0.32504 -0.02680 0.14938 0.00000 0.27755
42 6D-2 0.00000 0.00000 0.00000 -0.10641 0.00000
43 4 C 1S 0.01619 0.00818 -0.00657 0.00000 0.02375
44 2S 0.60033 -0.06245 -0.27720 0.00000 -0.01320
45 3S 0.84337 1.25572 -0.40469 0.00000 -0.75911
46 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
47 4PY -0.00030 0.20696 0.08915 0.00000 -0.24732
48 4PZ 0.30971 0.16969 -0.05722 0.00000 -0.15064
49 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
50 5PY 0.03567 -1.10580 -1.21370 0.00000 0.02726
51 5PZ 0.27377 -0.91537 0.54723 0.00000 -0.65770
52 6D 0 -0.06365 0.01208 0.14603 0.00000 -0.08947
53 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
54 6D-1 0.14234 -0.24919 0.00910 0.00000 -0.27779
55 6D+2 0.30973 0.13366 -0.00390 0.00000 0.14233
56 6D-2 0.00000 0.00000 0.00000 -0.27686 0.00000
57 5 C 1S 0.01619 -0.00818 -0.00657 0.00000 0.02375
58 2S 0.60033 0.06245 -0.27720 0.00000 -0.01320
59 3S 0.84337 -1.25572 -0.40469 0.00000 -0.75911
60 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
61 4PY 0.00030 0.20696 -0.08915 0.00000 0.24732
62 4PZ 0.30971 -0.16969 -0.05722 0.00000 -0.15064
63 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
64 5PY -0.03567 -1.10580 1.21370 0.00000 -0.02726
65 5PZ 0.27377 0.91537 0.54723 0.00000 -0.65770
66 6D 0 -0.06365 -0.01208 0.14603 0.00000 -0.08947
67 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
68 6D-1 -0.14234 -0.24919 -0.00910 0.00000 0.27779
69 6D+2 0.30973 -0.13366 -0.00390 0.00000 0.14233
70 6D-2 0.00000 0.00000 0.00000 0.27686 0.00000
71 6 H 1S -0.36863 0.00000 -0.48232 0.43739 0.19435
72 2S 0.18840 0.00000 0.01132 0.01686 0.11262
73 3PX 0.15263 0.00000 -0.03829 -0.24385 -0.03615
74 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
75 3PZ 0.17112 0.00000 -0.22788 0.10093 0.28121
76 7 H 1S -0.36863 0.00000 -0.48232 -0.43739 0.19435
77 2S 0.18840 0.00000 0.01132 -0.01686 0.11262
78 3PX -0.15263 0.00000 0.03829 -0.24385 0.03615
79 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
80 3PZ 0.17112 0.00000 -0.22788 -0.10093 0.28121
81 8 H 1S -0.02192 -0.51580 -0.18275 0.00000 0.09158
82 2S -0.39742 -0.35838 -0.37279 0.00000 0.04625
83 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
84 3PY -0.03655 -0.19582 -0.20558 0.00000 0.07023
85 3PZ -0.22471 -0.10579 0.29075 0.00000 0.13568
86 9 H 1S -0.02192 0.51580 -0.18275 0.00000 0.09158
87 2S -0.39742 0.35838 -0.37279 0.00000 0.04625
88 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
89 3PY 0.03655 -0.19582 0.20558 0.00000 -0.07023
90 3PZ -0.22471 0.10579 0.29075 0.00000 0.13568
91 10 H 1S 0.11824 -0.29402 0.28056 0.00000 -0.11825
92 2S -0.07762 -0.03356 0.37839 0.00000 -0.13646
93 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
94 3PY 0.13223 0.21672 0.32791 0.00000 0.03905
95 3PZ -0.04584 0.32533 0.28620 0.00000 0.26682
96 11 H 1S 0.11824 0.29402 0.28056 0.00000 -0.11825
97 2S -0.07762 0.03356 0.37839 0.00000 -0.13646
98 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
99 3PY -0.13223 0.21672 -0.32791 0.00000 -0.03905
100 3PZ -0.04584 -0.32533 0.28620 0.00000 0.26682
76 77 78 79 80
(B2)--V (A2)--V (B1)--V (B2)--V (A2)--V
Eigenvalues -- 2.03530 2.04709 2.05004 2.09862 2.09994
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 -0.00557 0.00000 0.00000
5 4PY 0.10231 0.00000 0.00000 -0.29616 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.50150 0.00000 0.00000
8 5PY -0.09262 0.00000 0.00000 -1.89383 0.00000
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 -0.32461 0.00000 0.00000
12 6D-1 -0.33705 0.00000 0.00000 -0.00175 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.13499 0.00000 0.00000 0.53927
15 2 C 1S -0.00342 0.00000 0.00000 -0.02467 0.00000
16 2S -0.73489 0.00000 0.00000 -0.25300 0.00000
17 3S -0.24286 0.00000 0.00000 -0.01055 0.00000
18 4PX 0.00000 -0.20330 0.03106 0.00000 -0.19941
19 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
20 4PZ -0.00209 0.00000 0.00000 0.23312 0.00000
21 5PX 0.00000 -0.09372 -0.30214 0.00000 -0.10009
22 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
23 5PZ 0.63705 0.00000 0.00000 1.31702 0.00000
24 6D 0 -0.21846 0.00000 0.00000 -0.11137 0.00000
25 6D+1 0.00000 -0.14972 -0.68442 0.00000 0.28124
26 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
27 6D+2 -0.20357 0.00000 0.00000 -0.36641 0.00000
28 6D-2 0.00000 -0.43479 0.19556 0.00000 0.14948
29 3 C 1S 0.00342 0.00000 0.00000 0.02467 0.00000
30 2S 0.73489 0.00000 0.00000 0.25300 0.00000
31 3S 0.24286 0.00000 0.00000 0.01055 0.00000
32 4PX 0.00000 0.20330 0.03106 0.00000 0.19941
33 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
34 4PZ 0.00209 0.00000 0.00000 -0.23312 0.00000
35 5PX 0.00000 0.09372 -0.30214 0.00000 0.10009
36 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
37 5PZ -0.63705 0.00000 0.00000 -1.31702 0.00000
38 6D 0 0.21846 0.00000 0.00000 0.11137 0.00000
39 6D+1 0.00000 0.14972 -0.68442 0.00000 -0.28124
40 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
41 6D+2 0.20357 0.00000 0.00000 0.36641 0.00000
42 6D-2 0.00000 -0.43479 -0.19556 0.00000 0.14948
43 4 C 1S 0.01100 0.00000 0.00000 -0.04380 0.00000
44 2S -0.04146 0.00000 0.00000 -0.08604 0.00000
45 3S -1.49155 0.00000 0.00000 2.62436 0.00000
46 4PX 0.00000 -0.12766 -0.08981 0.00000 0.00316
47 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
48 4PZ 0.22777 0.00000 0.00000 0.08496 0.00000
49 5PX 0.00000 -0.08237 -0.05852 0.00000 -0.04485
50 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
51 5PZ 0.67079 0.00000 0.00000 1.42162 0.00000
52 6D 0 0.27672 0.00000 0.00000 -0.02348 0.00000
53 6D+1 0.00000 0.31265 -0.45812 0.00000 0.28561
54 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
55 6D+2 0.12144 0.00000 0.00000 -0.34937 0.00000
56 6D-2 0.00000 -0.04175 -0.07720 0.00000 0.77593
57 5 C 1S -0.01100 0.00000 0.00000 0.04380 0.00000
58 2S 0.04146 0.00000 0.00000 0.08604 0.00000
59 3S 1.49155 0.00000 0.00000 -2.62436 0.00000
60 4PX 0.00000 0.12766 -0.08981 0.00000 -0.00316
61 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
62 4PZ -0.22777 0.00000 0.00000 -0.08496 0.00000
63 5PX 0.00000 0.08237 -0.05852 0.00000 0.04485
64 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
65 5PZ -0.67079 0.00000 0.00000 -1.42162 0.00000
66 6D 0 -0.27672 0.00000 0.00000 0.02348 0.00000
67 6D+1 0.00000 -0.31265 -0.45812 0.00000 -0.28561
68 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
69 6D+2 -0.12144 0.00000 0.00000 0.34937 0.00000
70 6D-2 0.00000 -0.04175 0.07720 0.00000 0.77593
71 6 H 1S 0.00000 0.00000 0.23063 0.00000 0.00000
72 2S 0.00000 0.00000 0.50017 0.00000 0.00000
73 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
74 3PY -0.20326 0.06460 0.00000 0.69013 0.40842
75 3PZ 0.00000 0.00000 -0.34356 0.00000 0.00000
76 7 H 1S 0.00000 0.00000 -0.23063 0.00000 0.00000
77 2S 0.00000 0.00000 -0.50017 0.00000 0.00000
78 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
79 3PY -0.20326 -0.06460 0.00000 0.69013 -0.40842
80 3PZ 0.00000 0.00000 0.34356 0.00000 0.00000
81 8 H 1S 0.07303 0.00000 0.00000 -0.27653 0.00000
82 2S 0.35911 0.00000 0.00000 -0.06502 0.00000
83 3PX 0.00000 0.63517 0.11303 0.00000 -0.04846
84 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
85 3PZ -0.20094 0.00000 0.00000 0.13627 0.00000
86 9 H 1S -0.07303 0.00000 0.00000 0.27653 0.00000
87 2S -0.35911 0.00000 0.00000 0.06502 0.00000
88 3PX 0.00000 -0.63517 0.11303 0.00000 0.04846
89 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
90 3PZ 0.20094 0.00000 0.00000 -0.13627 0.00000
91 10 H 1S -0.03445 0.00000 0.00000 0.04794 0.00000
92 2S -0.05430 0.00000 0.00000 0.41493 0.00000
93 3PX 0.00000 0.40779 -0.19184 0.00000 -0.14995
94 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
95 3PZ -0.10491 0.00000 0.00000 -0.12535 0.00000
96 11 H 1S 0.03445 0.00000 0.00000 -0.04794 0.00000
97 2S 0.05430 0.00000 0.00000 -0.41493 0.00000
98 3PX 0.00000 -0.40779 -0.19184 0.00000 0.14995
99 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
100 3PZ 0.10491 0.00000 0.00000 0.12535 0.00000
81 82 83 84 85
(B2)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.13189 2.18319 2.19848 2.30227 2.30252
1 1 C 1S 0.00000 0.00000 -0.04291 0.00000 0.05803
2 2S 0.00000 0.00000 -0.80097 0.00000 0.64032
3 3S 0.00000 0.00000 2.17988 0.00000 -4.38137
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.21990 -0.40852 0.00000 0.15393 0.00000
6 4PZ 0.00000 0.00000 0.22439 0.00000 0.18467
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -2.69472 -0.73755 0.00000 -0.49470 0.00000
9 5PZ 0.00000 0.00000 -0.33950 0.00000 1.91353
10 6D 0 0.00000 0.00000 0.27887 0.00000 -0.12606
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.62897 0.91732 0.00000 0.21406 0.00000
13 6D+2 0.00000 0.00000 0.14875 0.00000 -0.40231
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00224 -0.08252 -0.01344 0.04767 -0.07447
16 2S 0.39612 -0.36112 0.44196 0.41301 -0.95305
17 3S -0.95134 2.10437 1.05771 -3.54382 4.71258
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.23728 -0.23027 -0.22767 0.20939 -0.17888
20 4PZ 0.23320 0.03273 -0.50300 0.50605 -0.13725
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.25424 -1.17464 0.19800 1.10359 -2.35506
23 5PZ 2.78592 -0.34831 -1.20635 1.89946 -0.86705
24 6D 0 0.12280 0.41309 0.34937 -0.36484 0.10241
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.17333 -0.02811 -0.04277 -0.21866 0.36319
27 6D+2 0.00124 -0.50564 -0.23722 0.30274 -0.34702
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00224 0.08252 -0.01344 -0.04767 -0.07447
30 2S -0.39612 0.36112 0.44196 -0.41301 -0.95305
31 3S 0.95134 -2.10437 1.05771 3.54382 4.71258
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.23728 -0.23027 0.22767 0.20939 0.17888
34 4PZ -0.23320 -0.03273 -0.50300 -0.50605 -0.13725
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.25424 -1.17464 -0.19800 1.10359 2.35506
37 5PZ -2.78592 0.34831 -1.20635 -1.89946 -0.86705
38 6D 0 -0.12280 -0.41309 0.34937 0.36484 0.10241
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.17333 -0.02811 0.04277 -0.21866 -0.36319
41 6D+2 -0.00124 0.50564 -0.23722 -0.30274 -0.34702
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.02941 -0.05056 0.05360 -0.07402 0.03376
44 2S -0.11204 -0.65591 0.14210 -0.33741 0.47232
45 3S 0.14605 1.11038 -1.97588 5.08044 -2.61943
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.39902 -0.31285 -0.15118 -0.28753 -0.08865
48 4PZ -0.00815 -0.30129 -0.36798 0.56051 -0.35683
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 2.43503 -1.36001 -0.41448 -0.52106 0.21948
51 5PZ 1.82017 -0.11035 -0.94601 2.47481 -1.54175
52 6D 0 0.24513 -0.09816 -0.70281 0.31877 -0.14191
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.01475 -0.22733 -0.31686 0.02965 0.19181
55 6D+2 0.56894 -0.36012 0.20407 -0.55077 0.21110
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.02941 0.05056 0.05360 0.07402 0.03376
58 2S 0.11204 0.65591 0.14210 0.33741 0.47232
59 3S -0.14605 -1.11038 -1.97588 -5.08044 -2.61943
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.39902 -0.31285 0.15118 -0.28753 0.08865
62 4PZ 0.00815 0.30129 -0.36798 -0.56051 -0.35683
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 2.43503 -1.36001 0.41448 -0.52106 -0.21948
65 5PZ -1.82017 0.11035 -0.94601 -2.47481 -1.54175
66 6D 0 -0.24513 0.09816 -0.70281 -0.31877 -0.14191
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.01475 -0.22733 0.31686 0.02965 -0.19181
69 6D+2 -0.56894 0.36012 0.20407 0.55077 0.21110
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
72 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
73 3PX 0.00000 0.00000 -0.06398 0.00000 -0.20569
74 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
75 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
76 7 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
77 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
78 3PX 0.00000 0.00000 0.06398 0.00000 0.20569
79 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
80 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
81 8 H 1S -0.00866 -0.06425 -0.09532 0.02576 -0.06554
82 2S -0.19598 0.46326 0.03854 -0.45729 0.77684
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.17532 -0.04554 -0.10978 0.31310 -0.25416
85 3PZ -0.46965 -0.15044 0.33363 -0.06900 -0.24641
86 9 H 1S 0.00866 0.06425 -0.09532 -0.02576 -0.06554
87 2S 0.19598 -0.46326 0.03854 0.45729 0.77684
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.17532 -0.04554 0.10978 0.31310 0.25416
90 3PZ 0.46965 0.15044 0.33363 0.06900 -0.24641
91 10 H 1S 0.06375 -0.08622 0.16332 -0.05603 0.02624
92 2S 0.00836 0.30052 -0.19205 0.65348 -0.47704
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.15905 0.02561 -0.10828 -0.29711 0.36069
95 3PZ -0.20539 0.16856 -0.16235 0.22067 -0.07570
96 11 H 1S -0.06375 0.08622 0.16332 0.05603 0.02624
97 2S -0.00836 -0.30052 -0.19205 -0.65348 -0.47704
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY -0.15905 0.02561 0.10828 -0.29711 -0.36069
100 3PZ 0.20539 -0.16856 -0.16235 -0.22067 -0.07570
86 87 88 89 90
(B1)--V (A1)--V (A2)--V (B2)--V (A2)--V
Eigenvalues -- 2.37640 2.42452 2.46676 2.50439 2.55543
1 1 C 1S 0.00000 -0.03625 0.00000 0.00000 0.00000
2 2S 0.00000 0.17604 0.00000 0.00000 0.00000
3 3S 0.00000 1.46229 0.00000 0.00000 0.00000
4 4PX 0.63317 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00033 0.00000
6 4PZ 0.00000 0.10195 0.00000 0.00000 0.00000
7 5PX 0.49591 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.11994 0.00000
9 5PZ 0.00000 0.37368 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.58402 0.00000 0.00000 0.00000
11 6D+1 -0.24521 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.74552 0.00000
13 6D+2 0.00000 -0.62469 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 -0.49780 0.00000 1.04546
15 2 C 1S 0.00000 0.03270 0.00000 -0.02486 0.00000
16 2S 0.00000 0.12792 0.00000 -0.10765 0.00000
17 3S 0.00000 -0.95514 0.00000 0.92969 0.00000
18 4PX -0.07852 0.00000 -0.06855 0.00000 -0.10400
19 4PY 0.00000 0.27937 0.00000 0.35533 0.00000
20 4PZ 0.00000 0.13060 0.00000 -0.31324 0.00000
21 5PX -0.02623 0.00000 -0.07973 0.00000 0.03335
22 5PY 0.00000 0.31010 0.00000 0.16599 0.00000
23 5PZ 0.00000 -0.02868 0.00000 -0.55644 0.00000
24 6D 0 0.00000 -0.46516 0.00000 0.62654 0.00000
25 6D+1 0.14473 0.00000 0.62937 0.00000 -0.37514
26 6D-1 0.00000 0.06252 0.00000 0.18023 0.00000
27 6D+2 0.00000 0.17938 0.00000 0.03158 0.00000
28 6D-2 0.66123 0.00000 0.30797 0.00000 0.51364
29 3 C 1S 0.00000 0.03270 0.00000 0.02486 0.00000
30 2S 0.00000 0.12792 0.00000 0.10765 0.00000
31 3S 0.00000 -0.95514 0.00000 -0.92969 0.00000
32 4PX -0.07852 0.00000 0.06855 0.00000 0.10400
33 4PY 0.00000 -0.27937 0.00000 0.35533 0.00000
34 4PZ 0.00000 0.13060 0.00000 0.31324 0.00000
35 5PX -0.02623 0.00000 0.07973 0.00000 -0.03335
36 5PY 0.00000 -0.31010 0.00000 0.16599 0.00000
37 5PZ 0.00000 -0.02868 0.00000 0.55644 0.00000
38 6D 0 0.00000 -0.46516 0.00000 -0.62654 0.00000
39 6D+1 0.14473 0.00000 -0.62937 0.00000 0.37514
40 6D-1 0.00000 -0.06252 0.00000 0.18023 0.00000
41 6D+2 0.00000 0.17938 0.00000 -0.03158 0.00000
42 6D-2 -0.66123 0.00000 0.30797 0.00000 0.51364
43 4 C 1S 0.00000 -0.00541 0.00000 0.00324 0.00000
44 2S 0.00000 0.15045 0.00000 -0.74306 0.00000
45 3S 0.00000 0.50452 0.00000 -0.59939 0.00000
46 4PX 0.02952 0.00000 0.12792 0.00000 0.02784
47 4PY 0.00000 0.27079 0.00000 -0.16370 0.00000
48 4PZ 0.00000 0.15239 0.00000 -0.01157 0.00000
49 5PX -0.01083 0.00000 0.12280 0.00000 -0.05703
50 5PY 0.00000 -0.04168 0.00000 -0.63490 0.00000
51 5PZ 0.00000 0.29304 0.00000 -0.13457 0.00000
52 6D 0 0.00000 -0.00861 0.00000 0.06219 0.00000
53 6D+1 0.32672 0.00000 0.83406 0.00000 0.13095
54 6D-1 0.00000 0.06940 0.00000 -0.30154 0.00000
55 6D+2 0.00000 -0.19009 0.00000 0.39327 0.00000
56 6D-2 -0.11807 0.00000 -0.16072 0.00000 -0.57981
57 5 C 1S 0.00000 -0.00541 0.00000 -0.00324 0.00000
58 2S 0.00000 0.15045 0.00000 0.74306 0.00000
59 3S 0.00000 0.50452 0.00000 0.59939 0.00000
60 4PX 0.02952 0.00000 -0.12792 0.00000 -0.02784
61 4PY 0.00000 -0.27079 0.00000 -0.16370 0.00000
62 4PZ 0.00000 0.15239 0.00000 0.01157 0.00000
63 5PX -0.01083 0.00000 -0.12280 0.00000 0.05703
64 5PY 0.00000 0.04168 0.00000 -0.63490 0.00000
65 5PZ 0.00000 0.29304 0.00000 0.13457 0.00000
66 6D 0 0.00000 -0.00861 0.00000 -0.06219 0.00000
67 6D+1 0.32672 0.00000 -0.83406 0.00000 -0.13095
68 6D-1 0.00000 -0.06940 0.00000 -0.30154 0.00000
69 6D+2 0.00000 -0.19009 0.00000 -0.39327 0.00000
70 6D-2 0.11807 0.00000 -0.16072 0.00000 -0.57981
71 6 H 1S 0.16490 -0.15494 0.00000 0.00000 0.00000
72 2S 0.43327 -0.27998 0.00000 0.00000 0.00000
73 3PX 0.29638 -0.58169 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 -0.22104 0.31077 0.48373
75 3PZ -0.46431 -0.44988 0.00000 0.00000 0.00000
76 7 H 1S -0.16490 -0.15494 0.00000 0.00000 0.00000
77 2S -0.43327 -0.27998 0.00000 0.00000 0.00000
78 3PX 0.29638 0.58169 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.22104 0.31077 -0.48373
80 3PZ 0.46431 -0.44988 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 -0.07986 0.00000 -0.11882 0.00000
82 2S 0.00000 -0.04454 0.00000 -0.18439 0.00000
83 3PX -0.46787 0.00000 -0.28408 0.00000 -0.23396
84 3PY 0.00000 0.15745 0.00000 0.25030 0.00000
85 3PZ 0.00000 0.18495 0.00000 -0.01548 0.00000
86 9 H 1S 0.00000 -0.07986 0.00000 0.11882 0.00000
87 2S 0.00000 -0.04454 0.00000 0.18439 0.00000
88 3PX -0.46787 0.00000 0.28408 0.00000 0.23396
89 3PY 0.00000 -0.15745 0.00000 0.25030 0.00000
90 3PZ 0.00000 0.18495 0.00000 0.01548 0.00000
91 10 H 1S 0.00000 -0.06912 0.00000 0.24973 0.00000
92 2S 0.00000 0.02839 0.00000 0.34286 0.00000
93 3PX 0.24505 0.00000 0.45709 0.00000 0.30364
94 3PY 0.00000 -0.04341 0.00000 -0.13936 0.00000
95 3PZ 0.00000 -0.21795 0.00000 0.51498 0.00000
96 11 H 1S 0.00000 -0.06912 0.00000 -0.24973 0.00000
97 2S 0.00000 0.02839 0.00000 -0.34286 0.00000
98 3PX 0.24505 0.00000 -0.45709 0.00000 -0.30364
99 3PY 0.00000 0.04341 0.00000 -0.13936 0.00000
100 3PZ 0.00000 -0.21795 0.00000 -0.51498 0.00000
91 92 93 94 95
(A1)--V (A1)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 2.61321 2.76123 2.77277 2.80350 2.89013
1 1 C 1S -0.07271 -0.00255 0.00000 0.02691 0.00486
2 2S -0.03151 0.31781 0.00000 0.07533 1.28674
3 3S 3.80664 0.02556 0.00000 -1.95358 -0.40355
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.44550 0.00000 0.00000
6 4PZ 0.50760 0.86481 0.00000 0.23193 0.33477
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.03604 0.00000 0.00000
9 5PZ -1.02277 0.79883 0.00000 1.10136 0.64983
10 6D 0 -0.45817 -0.06894 0.00000 0.52705 0.23864
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.58070 0.00000 0.00000
13 6D+2 0.26069 0.78564 0.00000 0.06083 0.77764
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.05775 -0.03426 0.00486 -0.04067 -0.00102
16 2S 0.04333 -0.03031 -0.49335 -0.51081 0.37907
17 3S -3.10505 1.62039 -2.69022 1.97192 0.24773
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.47451 0.31325 -0.02155 -0.11564 -0.08741
20 4PZ -0.09281 0.34181 0.27212 0.09408 -0.09868
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 1.22076 -0.10531 1.02825 -1.08539 -0.10507
23 5PZ 0.22859 -0.18037 0.88212 -0.25187 0.36312
24 6D 0 -0.44772 -0.07731 0.14789 0.26932 0.45657
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.29843 -0.45252 0.43472 -0.24008 0.63157
27 6D+2 0.17107 -0.39388 0.34084 -0.00643 0.08112
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.05775 -0.03426 -0.00486 -0.04067 -0.00102
30 2S 0.04333 -0.03031 0.49335 -0.51081 0.37907
31 3S -3.10505 1.62039 2.69022 1.97192 0.24773
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.47451 -0.31325 -0.02155 0.11564 0.08741
34 4PZ -0.09281 0.34181 -0.27212 0.09408 -0.09868
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.22076 0.10531 1.02825 1.08539 0.10507
37 5PZ 0.22859 -0.18037 -0.88212 -0.25187 0.36312
38 6D 0 -0.44772 -0.07731 -0.14789 0.26932 0.45657
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.29843 0.45252 0.43472 0.24008 -0.63157
41 6D+2 0.17107 -0.39388 -0.34084 -0.00643 0.08112
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00407 0.02456 -0.10909 0.02470 -0.03023
44 2S -0.01257 0.64580 -0.68927 -0.28356 -0.69017
45 3S 1.15017 -0.74748 5.59847 -1.65790 0.48123
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.18455 -0.10839 0.05222 -0.57693 -0.01307
48 4PZ 0.39895 0.02523 -0.29636 0.58850 -0.31550
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.19392 -0.07779 -1.63719 -0.15810 0.09286
51 5PZ 0.78239 -0.37736 1.94934 -0.20867 0.16619
52 6D 0 -0.04858 0.44370 0.53719 -0.15850 -0.38416
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.10328 -0.09423 0.48957 0.47469 -0.02732
55 6D+2 -0.12801 0.33131 -0.40876 0.30641 -0.20177
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.00407 0.02456 0.10909 0.02470 -0.03023
58 2S -0.01257 0.64580 0.68927 -0.28356 -0.69017
59 3S 1.15017 -0.74748 -5.59847 -1.65790 0.48123
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.18455 0.10839 0.05222 0.57693 0.01307
62 4PZ 0.39895 0.02523 0.29636 0.58850 -0.31550
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.19392 0.07779 -1.63719 0.15810 -0.09286
65 5PZ 0.78239 -0.37736 -1.94934 -0.20867 0.16619
66 6D 0 -0.04858 0.44370 -0.53719 -0.15850 -0.38416
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.10328 0.09423 0.48957 -0.47469 0.02732
69 6D+2 -0.12801 0.33131 0.40876 0.30641 -0.20177
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
72 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
73 3PX -0.28930 -0.51469 0.00000 -0.25391 -0.57976
74 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
75 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
76 7 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
77 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
78 3PX 0.28930 0.51469 0.00000 0.25391 0.57976
79 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
80 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
81 8 H 1S 0.41799 -0.45830 0.20698 0.24881 -0.15491
82 2S -0.01691 -0.22573 -0.15991 0.29028 -0.07692
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.71420 0.37729 -0.18920 -0.16702 0.29829
85 3PZ 0.05884 0.37661 -0.48893 -0.09122 -0.42526
86 9 H 1S 0.41799 -0.45830 -0.20698 0.24881 -0.15491
87 2S -0.01691 -0.22573 0.15991 0.29028 -0.07692
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.71420 -0.37729 -0.18920 0.16702 -0.29829
90 3PZ 0.05884 0.37661 0.48893 -0.09122 -0.42526
91 10 H 1S 0.16493 -0.19576 -0.17671 0.96332 0.06813
92 2S 0.22665 -0.06617 0.38467 0.34519 0.00132
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.21637 0.40240 0.45531 -0.43403 -0.23349
95 3PZ 0.01922 0.01032 -0.08360 0.90138 -0.04983
96 11 H 1S 0.16493 -0.19576 0.17671 0.96332 0.06813
97 2S 0.22665 -0.06617 -0.38467 0.34519 0.00132
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.21637 -0.40240 0.45531 0.43403 0.23349
100 3PZ 0.01922 0.01032 0.08360 0.90138 -0.04983
96 97 98 99 100
(B1)--V (B2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.91337 2.94123 2.97511 3.30619 3.62343
1 1 C 1S 0.00000 0.00000 0.00000 0.01042 0.00000
2 2S 0.00000 0.00000 0.00000 -0.05521 0.00000
3 3S 0.00000 0.00000 0.00000 -0.45177 0.00000
4 4PX 1.20054 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.07407 -0.47036 0.00000 -0.15621
6 4PZ 0.00000 0.00000 0.00000 0.04428 0.00000
7 5PX 1.16982 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.05661 0.37065 0.00000 0.11682
9 5PZ 0.00000 0.00000 0.00000 0.05827 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.86109 0.00000
11 6D+1 1.63711 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.03162 0.46297 0.00000 -0.05249
13 6D+2 0.00000 0.00000 0.00000 -0.33433 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.03315 -0.04865 -0.02775 0.04274
16 2S 0.00000 -0.20007 -0.65497 0.32572 -0.04145
17 3S 0.00000 -1.06070 1.53121 1.44086 -2.07847
18 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.78568 0.07858 0.43560 -0.19939
20 4PZ 0.00000 -0.23140 0.51362 0.10167 -0.17232
21 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.25995 -0.33461 0.13236 0.43534
23 5PZ 0.00000 -0.02993 -0.92433 -0.18263 0.33265
24 6D 0 0.00000 0.23640 -0.25304 -0.72167 0.45733
25 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.38283 -0.76282 0.73370 -0.79987
27 6D+2 0.00000 0.61144 -0.22406 -0.90706 0.71331
28 6D-2 -0.37132 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.03315 0.04865 -0.02775 -0.04274
30 2S 0.00000 0.20007 0.65497 0.32572 0.04145
31 3S 0.00000 1.06070 -1.53121 1.44086 2.07847
32 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.78568 0.07858 -0.43560 -0.19939
34 4PZ 0.00000 0.23140 -0.51362 0.10167 0.17232
35 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.25995 -0.33461 -0.13236 0.43534
37 5PZ 0.00000 0.02993 0.92433 -0.18263 -0.33265
38 6D 0 0.00000 -0.23640 0.25304 -0.72167 -0.45733
39 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.38283 -0.76282 -0.73370 -0.79987
41 6D+2 0.00000 -0.61144 0.22406 -0.90706 -0.71331
42 6D-2 0.37132 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.01994 0.02486 0.03128 -0.05665
44 2S 0.00000 -0.11657 0.04827 -0.10184 0.15217
45 3S 0.00000 -0.57681 -1.40175 -1.08157 3.16897
46 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 -0.38650 0.45510 -0.00527 0.27474
48 4PZ 0.00000 0.38388 0.43343 0.34257 -0.30675
49 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.07247 -0.37452 -0.16055 -0.43073
51 5PZ 0.00000 0.28253 -1.05104 -0.13232 0.57088
52 6D 0 0.00000 -0.31324 0.93369 -0.58127 0.80458
53 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.31214 0.46200 0.59793 -1.56885
55 6D+2 0.00000 0.10325 0.62465 0.04631 -0.19956
56 6D-2 0.03324 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 -0.01994 -0.02486 0.03128 0.05665
58 2S 0.00000 0.11657 -0.04827 -0.10184 -0.15217
59 3S 0.00000 0.57681 1.40175 -1.08157 -3.16897
60 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.38650 0.45510 0.00527 0.27474
62 4PZ 0.00000 -0.38388 -0.43343 0.34257 0.30675
63 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.07247 -0.37452 0.16055 -0.43073
65 5PZ 0.00000 -0.28253 1.05104 -0.13232 -0.57088
66 6D 0 0.00000 0.31324 -0.93369 -0.58127 -0.80458
67 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.31214 0.46200 -0.59793 -1.56885
69 6D+2 0.00000 -0.10325 -0.62465 0.04631 0.19956
70 6D-2 -0.03324 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 1.39222 0.00000 0.00000 0.18619 0.00000
72 2S 0.57521 0.00000 0.00000 0.02703 0.00000
73 3PX 0.88824 0.00000 0.00000 0.24539 0.00000
74 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
75 3PZ -0.62605 0.00000 0.00000 0.14013 0.00000
76 7 H 1S -1.39222 0.00000 0.00000 0.18619 0.00000
77 2S -0.57521 0.00000 0.00000 0.02703 0.00000
78 3PX 0.88824 0.00000 0.00000 -0.24539 0.00000
79 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
80 3PZ 0.62605 0.00000 0.00000 0.14013 0.00000
81 8 H 1S 0.00000 1.07354 0.04952 -1.27303 0.94608
82 2S 0.00000 0.38999 0.09871 -0.24158 0.03377
83 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.90834 -0.16215 0.79782 -0.60962
85 3PZ 0.00000 -0.28982 0.39611 0.29685 -0.05258
86 9 H 1S 0.00000 -1.07354 -0.04952 -1.27303 -0.94608
87 2S 0.00000 -0.38999 -0.09871 -0.24158 -0.03377
88 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.90834 -0.16215 -0.79782 -0.60962
90 3PZ 0.00000 0.28982 -0.39611 0.29685 0.05258
91 10 H 1S 0.00000 0.65846 0.09685 0.77037 -1.50396
92 2S 0.00000 0.25407 -0.10568 0.13601 -0.06889
93 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 -0.36466 0.44927 -0.42614 0.53243
95 3PZ 0.00000 0.47169 0.46856 0.33600 -0.78534
96 11 H 1S 0.00000 -0.65846 -0.09685 0.77037 1.50396
97 2S 0.00000 -0.25407 0.10568 0.13601 0.06889
98 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.36466 0.44927 0.42614 0.53243
100 3PZ 0.00000 -0.47169 -0.46856 0.33600 0.78534
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.05890
2 2S -0.10341 0.29094
3 3S -0.10507 0.16541 0.11542
4 4PX 0.00000 0.00000 0.00000 0.36059
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36753
6 4PZ 0.00415 -0.01531 -0.04980 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.16383 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16603
9 5PZ -0.00049 0.00435 -0.02496 0.00000 0.00000
10 6D 0 -0.00003 0.00071 0.00039 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01912 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03114
13 6D+2 0.00306 -0.00510 -0.00396 0.00000 0.00000
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77 2S 0.13389 0.05677
78 3PX -0.02323 -0.00686 0.00180
79 3PY 0.00000 0.00000 0.00000 0.00025
80 3PZ -0.01702 -0.00517 0.00104 0.00000 0.00104
81 8 H 1S -0.00932 -0.00330 0.00019 -0.00275 0.00091
82 2S 0.00078 0.00007 -0.00032 -0.00138 0.00025
83 3PX 0.00021 -0.00048 -0.00005 0.00002 -0.00005
84 3PY 0.00104 0.00060 -0.00002 0.00005 -0.00001
85 3PZ -0.00189 -0.00121 0.00012 0.00015 -0.00008
86 9 H 1S -0.00932 -0.00330 0.00019 0.00275 0.00091
87 2S 0.00078 0.00007 -0.00032 0.00138 0.00025
88 3PX 0.00021 -0.00048 -0.00005 -0.00002 -0.00005
89 3PY -0.00104 -0.00060 0.00002 0.00005 0.00001
90 3PZ -0.00189 -0.00121 0.00012 -0.00015 -0.00008
91 10 H 1S -0.00960 -0.00778 0.00050 0.00079 -0.00065
92 2S -0.01082 -0.00586 0.00080 0.00051 -0.00022
93 3PX -0.00179 -0.00157 0.00001 0.00002 0.00005
94 3PY 0.00010 0.00012 0.00001 0.00000 -0.00001
95 3PZ 0.00073 0.00019 -0.00006 -0.00001 -0.00004
96 11 H 1S -0.00960 -0.00778 0.00050 -0.00079 -0.00065
97 2S -0.01082 -0.00586 0.00080 -0.00051 -0.00022
98 3PX -0.00179 -0.00157 0.00001 -0.00002 0.00005
99 3PY -0.00010 -0.00012 -0.00001 0.00000 0.00001
100 3PZ 0.00073 0.00019 -0.00006 0.00001 -0.00004
81 82 83 84 85
81 8 H 1S 0.38021
82 2S 0.13055 0.04810
83 3PX 0.00000 0.00000 0.00043
84 3PY -0.02903 -0.00911 0.00000 0.00248
85 3PZ -0.00878 -0.00281 0.00000 0.00068 0.00051
86 9 H 1S -0.01386 -0.01148 0.00000 -0.00051 0.00033
87 2S -0.01148 -0.00561 0.00000 0.00029 0.00043
88 3PX 0.00000 0.00000 -0.00019 0.00000 0.00000
89 3PY 0.00051 -0.00029 0.00000 -0.00010 -0.00003
90 3PZ 0.00033 0.00043 0.00000 0.00003 0.00006
91 10 H 1S -0.02260 -0.02059 0.00000 -0.00067 0.00307
92 2S -0.01755 -0.01033 0.00000 0.00049 0.00199
93 3PX 0.00000 0.00000 0.00040 0.00000 0.00000
94 3PY -0.00234 -0.00068 0.00000 0.00017 -0.00008
95 3PZ -0.00221 -0.00202 0.00000 -0.00007 -0.00006
96 11 H 1S -0.01512 -0.01275 0.00000 0.00011 -0.00040
97 2S -0.01265 -0.00758 0.00000 0.00041 -0.00015
98 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000
99 3PY 0.00028 0.00007 0.00000 0.00000 -0.00003
100 3PZ -0.00017 -0.00059 0.00000 -0.00005 0.00000
86 87 88 89 90
86 9 H 1S 0.38021
87 2S 0.13055 0.04810
88 3PX 0.00000 0.00000 0.00043
89 3PY 0.02903 0.00911 0.00000 0.00248
90 3PZ -0.00878 -0.00281 0.00000 -0.00068 0.00051
91 10 H 1S -0.01512 -0.01275 0.00000 -0.00011 -0.00040
92 2S -0.01265 -0.00758 0.00000 -0.00041 -0.00015
93 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000
94 3PY -0.00028 -0.00007 0.00000 0.00000 0.00003
95 3PZ -0.00017 -0.00059 0.00000 0.00005 0.00000
96 11 H 1S -0.02260 -0.02059 0.00000 0.00067 0.00307
97 2S -0.01755 -0.01033 0.00000 -0.00049 0.00199
98 3PX 0.00000 0.00000 0.00040 0.00000 0.00000
99 3PY 0.00234 0.00068 0.00000 0.00017 0.00008
100 3PZ -0.00221 -0.00202 0.00000 0.00007 -0.00006
91 92 93 94 95
91 10 H 1S 0.38223
92 2S 0.13581 0.05241
93 3PX 0.00000 0.00000 0.00043
94 3PY -0.01748 -0.00559 0.00000 0.00107
95 3PZ 0.02431 0.00773 0.00000 -0.00111 0.00188
96 11 H 1S -0.01387 -0.01341 0.00000 0.00229 0.00201
97 2S -0.01341 -0.00686 0.00000 0.00184 0.00046
98 3PX 0.00000 0.00000 0.00011 0.00000 0.00000
99 3PY -0.00229 -0.00184 0.00000 -0.00006 0.00001
100 3PZ 0.00201 0.00046 0.00000 -0.00001 0.00019
96 97 98 99 100
96 11 H 1S 0.38223
97 2S 0.13581 0.05241
98 3PX 0.00000 0.00000 0.00043
99 3PY 0.01748 0.00559 0.00000 0.00107
100 3PZ 0.02431 0.00773 0.00000 0.00111 0.00188
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05890
2 2S -0.02132 0.29094
3 3S -0.01887 0.13240 0.11542
4 4PX 0.00000 0.00000 0.00000 0.36059
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36753
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08695 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08812
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 -0.00025 0.00025 0.00000 -0.00094
16 2S -0.00022 0.00603 -0.00035 0.00000 0.01757
17 3S -0.00103 0.01548 0.00388 0.00000 0.02285
18 4PX 0.00000 0.00000 0.00000 0.00297 0.00000
19 4PY -0.00080 0.01560 0.01477 0.00000 0.02486
20 4PZ -0.00057 0.01103 0.00975 0.00000 0.03009
21 5PX 0.00000 0.00000 0.00000 0.00173 0.00000
22 5PY -0.00196 0.02126 0.01722 0.00000 0.00436
23 5PZ -0.00073 0.00858 0.00808 0.00000 0.01179
24 6D 0 0.00000 0.00001 -0.00001 0.00000 0.00124
25 6D+1 0.00000 0.00000 0.00000 0.00162 0.00000
26 6D-1 -0.00047 0.00431 0.00169 0.00000 0.00427
27 6D+2 -0.00014 0.00124 0.00036 0.00000 0.00001
28 6D-2 0.00000 0.00000 0.00000 0.00153 0.00000
29 3 C 1S 0.00000 -0.00025 0.00025 0.00000 -0.00094
30 2S -0.00022 0.00603 -0.00035 0.00000 0.01757
31 3S -0.00103 0.01548 0.00388 0.00000 0.02285
32 4PX 0.00000 0.00000 0.00000 0.00297 0.00000
33 4PY -0.00080 0.01560 0.01477 0.00000 0.02486
34 4PZ -0.00057 0.01103 0.00975 0.00000 0.03009
35 5PX 0.00000 0.00000 0.00000 0.00173 0.00000
36 5PY -0.00196 0.02126 0.01722 0.00000 0.00436
37 5PZ -0.00073 0.00858 0.00808 0.00000 0.01179
38 6D 0 0.00000 0.00001 -0.00001 0.00000 0.00124
39 6D+1 0.00000 0.00000 0.00000 0.00162 0.00000
40 6D-1 -0.00047 0.00431 0.00169 0.00000 0.00427
41 6D+2 -0.00014 0.00124 0.00036 0.00000 0.00001
42 6D-2 0.00000 0.00000 0.00000 0.00153 0.00000
43 4 C 1S 0.00000 0.00000 0.00006 0.00000 0.00000
44 2S 0.00000 -0.00015 -0.00116 0.00000 -0.00003
45 3S 0.00014 -0.00249 -0.00455 0.00000 -0.00113
46 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000
47 4PY 0.00000 -0.00007 -0.00068 0.00000 0.00000
48 4PZ 0.00000 -0.00038 -0.00465 0.00000 -0.00029
49 5PX 0.00000 0.00000 0.00000 -0.00189 0.00000
50 5PY 0.00008 -0.00118 -0.00199 0.00000 0.00017
51 5PZ 0.00041 -0.00550 -0.01094 0.00000 -0.00315
52 6D 0 0.00000 0.00014 0.00029 0.00000 0.00020
53 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
54 6D-1 0.00000 0.00007 0.00019 0.00000 0.00001
55 6D+2 0.00000 -0.00001 -0.00002 0.00000 0.00001
56 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
57 5 C 1S 0.00000 0.00000 0.00006 0.00000 0.00000
58 2S 0.00000 -0.00015 -0.00116 0.00000 -0.00003
59 3S 0.00014 -0.00249 -0.00455 0.00000 -0.00113
60 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000
61 4PY 0.00000 -0.00007 -0.00068 0.00000 0.00000
62 4PZ 0.00000 -0.00038 -0.00465 0.00000 -0.00029
63 5PX 0.00000 0.00000 0.00000 -0.00189 0.00000
64 5PY 0.00008 -0.00118 -0.00199 0.00000 0.00017
65 5PZ 0.00041 -0.00550 -0.01094 0.00000 -0.00315
66 6D 0 0.00000 0.00014 0.00029 0.00000 0.00020
67 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
68 6D-1 0.00000 0.00007 0.00019 0.00000 0.00001
69 6D+2 0.00000 -0.00001 -0.00002 0.00000 0.00001
70 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
71 6 H 1S -0.00351 0.04557 0.02506 0.08411 0.00000
72 2S -0.00027 0.00439 -0.00291 0.01821 0.00000
73 3PX -0.00067 0.00491 0.00134 0.00181 0.00000
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00205
75 3PZ -0.00033 0.00259 0.00087 0.00455 0.00000
76 7 H 1S -0.00351 0.04557 0.02506 0.08411 0.00000
77 2S -0.00027 0.00439 -0.00291 0.01821 0.00000
78 3PX -0.00067 0.00491 0.00134 0.00181 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00205
80 3PZ -0.00033 0.00259 0.00087 0.00455 0.00000
81 8 H 1S 0.00000 -0.00033 -0.00431 0.00000 -0.00096
82 2S 0.00007 -0.00115 -0.00480 0.00000 -0.00350
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.00001 -0.00024 0.00000 0.00005
85 3PZ 0.00000 0.00001 0.00007 0.00000 0.00003
86 9 H 1S 0.00000 -0.00033 -0.00431 0.00000 -0.00096
87 2S 0.00007 -0.00115 -0.00480 0.00000 -0.00350
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00001 -0.00024 0.00000 0.00005
90 3PZ 0.00000 0.00001 0.00007 0.00000 0.00003
91 10 H 1S 0.00000 0.00000 0.00030 0.00000 0.00000
92 2S 0.00000 0.00012 0.00128 0.00000 0.00010
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
96 11 H 1S 0.00000 0.00000 0.00030 0.00000 0.00000
97 2S 0.00000 0.00012 0.00128 0.00000 0.00010
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.38309
7 5PX 0.00000 0.07619
8 5PY 0.00000 0.00000 0.07634
9 5PZ 0.10000 0.00000 0.00000 0.09701
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00085
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 -0.00056 0.00000 -0.00165 -0.00051 0.00000
16 2S 0.01122 0.00000 0.01610 0.00788 0.00001
17 3S 0.00783 0.00000 0.02342 0.00524 -0.00001
18 4PX 0.00000 0.00109 0.00000 0.00000 0.00000
19 4PY 0.02305 0.00000 0.00319 0.01207 0.00101
20 4PZ 0.00740 0.00000 0.01600 -0.00345 0.00108
21 5PX 0.00000 -0.00267 0.00000 0.00000 0.00000
22 5PY 0.00788 0.00000 -0.00685 0.00576 0.00030
23 5PZ -0.00272 0.00000 0.00981 -0.00842 0.00051
24 6D 0 0.00131 0.00000 0.00053 0.00089 -0.00015
25 6D+1 0.00000 0.00099 0.00000 0.00000 0.00000
26 6D-1 0.00135 0.00000 0.00021 -0.00026 0.00000
27 6D+2 0.00230 0.00000 0.00001 0.00045 -0.00004
28 6D-2 0.00000 0.00065 0.00000 0.00000 0.00000
29 3 C 1S -0.00056 0.00000 -0.00165 -0.00051 0.00000
30 2S 0.01122 0.00000 0.01610 0.00788 0.00001
31 3S 0.00783 0.00000 0.02342 0.00524 -0.00001
32 4PX 0.00000 0.00109 0.00000 0.00000 0.00000
33 4PY 0.02305 0.00000 0.00319 0.01207 0.00101
34 4PZ 0.00740 0.00000 0.01600 -0.00345 0.00108
35 5PX 0.00000 -0.00267 0.00000 0.00000 0.00000
36 5PY 0.00788 0.00000 -0.00685 0.00576 0.00030
37 5PZ -0.00272 0.00000 0.00981 -0.00842 0.00051
38 6D 0 0.00131 0.00000 0.00053 0.00089 -0.00015
39 6D+1 0.00000 0.00099 0.00000 0.00000 0.00000
40 6D-1 0.00135 0.00000 0.00021 -0.00026 0.00000
41 6D+2 0.00230 0.00000 0.00001 0.00045 -0.00004
42 6D-2 0.00000 0.00065 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.00034 0.00000
44 2S -0.00054 0.00000 0.00004 -0.00501 0.00009
45 3S -0.00392 0.00000 -0.00158 -0.00934 0.00005
46 4PX 0.00000 -0.00167 0.00000 0.00000 0.00000
47 4PY -0.00017 0.00000 -0.00024 -0.00086 -0.00010
48 4PZ -0.00096 0.00000 -0.00190 -0.00672 0.00045
49 5PX 0.00000 -0.00665 0.00000 0.00000 0.00000
50 5PY -0.00098 0.00000 0.00041 -0.00139 -0.00017
51 5PZ -0.00495 0.00000 -0.00475 -0.00801 0.00028
52 6D 0 0.00051 0.00000 0.00029 0.00042 0.00004
53 6D+1 0.00000 -0.00005 0.00000 0.00000 0.00000
54 6D-1 0.00024 0.00000 -0.00033 0.00033 0.00002
55 6D+2 -0.00002 0.00000 0.00005 -0.00003 0.00000
56 6D-2 0.00000 -0.00005 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 0.00000 0.00000 0.00034 0.00000
58 2S -0.00054 0.00000 0.00004 -0.00501 0.00009
59 3S -0.00392 0.00000 -0.00158 -0.00934 0.00005
60 4PX 0.00000 -0.00167 0.00000 0.00000 0.00000
61 4PY -0.00017 0.00000 -0.00024 -0.00086 -0.00010
62 4PZ -0.00096 0.00000 -0.00190 -0.00672 0.00045
63 5PX 0.00000 -0.00665 0.00000 0.00000 0.00000
64 5PY -0.00098 0.00000 0.00041 -0.00139 -0.00017
65 5PZ -0.00495 0.00000 -0.00475 -0.00801 0.00028
66 6D 0 0.00051 0.00000 0.00029 0.00042 0.00004
67 6D+1 0.00000 -0.00005 0.00000 0.00000 0.00000
68 6D-1 0.00024 0.00000 -0.00033 0.00033 0.00002
69 6D+2 -0.00002 0.00000 0.00005 -0.00003 0.00000
70 6D-2 0.00000 -0.00005 0.00000 0.00000 0.00000
71 6 H 1S 0.04646 0.05606 0.00000 0.03517 0.00001
72 2S 0.01025 0.02239 0.00000 0.01324 0.00000
73 3PX 0.00484 -0.00038 0.00000 0.00128 -0.00001
74 3PY 0.00000 0.00000 0.00125 0.00000 0.00000
75 3PZ 0.00000 0.00102 0.00000 -0.00016 0.00000
76 7 H 1S 0.04646 0.05606 0.00000 0.03517 0.00001
77 2S 0.01025 0.02239 0.00000 0.01324 0.00000
78 3PX 0.00484 -0.00038 0.00000 0.00128 -0.00001
79 3PY 0.00000 0.00000 0.00125 0.00000 0.00000
80 3PZ 0.00000 0.00102 0.00000 -0.00016 0.00000
81 8 H 1S -0.00012 0.00000 -0.00649 -0.00108 0.00014
82 2S -0.00040 0.00000 -0.00732 -0.00101 0.00011
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00008 -0.00003 0.00001
85 3PZ 0.00000 0.00000 0.00014 -0.00011 0.00000
86 9 H 1S -0.00012 0.00000 -0.00649 -0.00108 0.00014
87 2S -0.00040 0.00000 -0.00732 -0.00101 0.00011
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00008 -0.00003 0.00001
90 3PZ 0.00000 0.00000 0.00014 -0.00011 0.00000
91 10 H 1S 0.00000 0.00000 0.00023 0.00069 0.00000
92 2S 0.00040 0.00000 0.00070 0.00240 0.00000
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
96 11 H 1S 0.00000 0.00000 0.00023 0.00069 0.00000
97 2S 0.00040 0.00000 0.00070 0.00240 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
11 12 13 14 15
11 6D+1 0.00193
12 6D-1 0.00000 0.00322
13 6D+2 0.00000 0.00000 0.00248
14 6D-2 0.00000 0.00000 0.00000 0.00145
15 2 C 1S 0.00000 -0.00045 -0.00019 0.00000 2.06312
16 2S 0.00000 0.00391 0.00166 0.00000 -0.02269
17 3S 0.00000 0.00201 0.00068 0.00000 -0.02506
18 4PX 0.00087 0.00000 0.00000 0.00268 0.00000
19 4PY 0.00000 0.00403 0.00025 0.00000 0.00000
20 4PZ 0.00000 0.00093 0.00263 0.00000 0.00000
21 5PX 0.00079 0.00000 0.00000 0.00257 0.00000
22 5PY 0.00000 0.00026 -0.00010 0.00000 0.00000
23 5PZ 0.00000 -0.00010 0.00051 0.00000 0.00000
24 6D 0 0.00000 -0.00011 -0.00024 0.00000 0.00000
25 6D+1 -0.00013 0.00000 0.00000 -0.00024 0.00000
26 6D-1 0.00000 0.00015 0.00006 0.00000 0.00000
27 6D+2 0.00000 -0.00001 0.00002 0.00000 0.00000
28 6D-2 -0.00001 0.00000 0.00000 0.00007 0.00000
29 3 C 1S 0.00000 -0.00045 -0.00019 0.00000 0.00000
30 2S 0.00000 0.00391 0.00166 0.00000 0.00000
31 3S 0.00000 0.00201 0.00068 0.00000 0.00008
32 4PX 0.00087 0.00000 0.00000 0.00268 0.00000
33 4PY 0.00000 0.00403 0.00025 0.00000 0.00000
34 4PZ 0.00000 0.00093 0.00263 0.00000 0.00000
35 5PX 0.00079 0.00000 0.00000 0.00257 0.00000
36 5PY 0.00000 0.00026 -0.00010 0.00000 0.00033
37 5PZ 0.00000 -0.00010 0.00051 0.00000 0.00000
38 6D 0 0.00000 -0.00011 -0.00024 0.00000 0.00000
39 6D+1 -0.00013 0.00000 0.00000 -0.00024 0.00000
40 6D-1 0.00000 0.00015 0.00006 0.00000 0.00000
41 6D+2 0.00000 -0.00001 0.00002 0.00000 0.00000
42 6D-2 -0.00001 0.00000 0.00000 0.00007 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2S 0.00000 0.00007 -0.00001 0.00000 -0.00077
45 3S 0.00000 -0.00007 -0.00002 0.00000 0.00041
46 4PX 0.00018 0.00000 0.00000 0.00005 0.00000
47 4PY 0.00000 0.00000 -0.00001 0.00000 -0.00042
48 4PZ 0.00000 0.00023 -0.00003 0.00000 -0.00299
49 5PX 0.00089 0.00000 0.00000 0.00031 0.00000
50 5PY 0.00000 0.00004 -0.00003 0.00000 -0.00066
51 5PZ 0.00000 -0.00006 -0.00006 0.00000 -0.00108
52 6D 0 0.00000 0.00009 0.00001 0.00000 -0.00067
53 6D+1 0.00003 0.00000 0.00000 0.00002 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00030
55 6D+2 0.00000 0.00001 0.00000 0.00000 0.00002
56 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
58 2S 0.00000 0.00007 -0.00001 0.00000 0.00000
59 3S 0.00000 -0.00007 -0.00002 0.00000 0.00000
60 4PX 0.00018 0.00000 0.00000 0.00005 0.00000
61 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000
62 4PZ 0.00000 0.00023 -0.00003 0.00000 0.00000
63 5PX 0.00089 0.00000 0.00000 0.00031 0.00000
64 5PY 0.00000 0.00004 -0.00003 0.00000 0.00016
65 5PZ 0.00000 -0.00006 -0.00006 0.00000 0.00007
66 6D 0 0.00000 0.00009 0.00001 0.00000 0.00000
67 6D+1 0.00003 0.00000 0.00000 0.00002 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000
70 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00530 0.00000 0.00272 0.00000 0.00000
72 2S 0.00052 0.00000 0.00026 0.00000 0.00016
73 3PX 0.00009 0.00000 -0.00004 0.00000 0.00000
74 3PY 0.00000 -0.00021 0.00000 0.00002 0.00000
75 3PZ -0.00001 0.00000 -0.00002 0.00000 0.00000
76 7 H 1S 0.00530 0.00000 0.00272 0.00000 0.00000
77 2S 0.00052 0.00000 0.00026 0.00000 0.00016
78 3PX 0.00009 0.00000 -0.00004 0.00000 0.00000
79 3PY 0.00000 -0.00021 0.00000 0.00002 0.00000
80 3PZ -0.00001 0.00000 -0.00002 0.00000 0.00000
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94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 7 H 1S 0.37677
77 2S 0.09170 0.05677
78 3PX 0.00000 0.00000 0.00180
79 3PY 0.00000 0.00000 0.00000 0.00025
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
81 8 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
82 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
85 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
86 9 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
87 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
90 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
91 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
92 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 8 H 1S 0.38021
82 2S 0.08941 0.04810
83 3PX 0.00000 0.00000 0.00043
84 3PY 0.00000 0.00000 0.00000 0.00248
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
87 2S -0.00001 -0.00008 0.00000 0.00000 0.00000
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
91 10 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001
92 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
95 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000
96 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
97 2S -0.00001 -0.00013 0.00000 0.00000 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 9 H 1S 0.38021
87 2S 0.08941 0.04810
88 3PX 0.00000 0.00000 0.00043
89 3PY 0.00000 0.00000 0.00000 0.00248
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
91 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
92 2S -0.00001 -0.00013 0.00000 0.00000 0.00000
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 11 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001
97 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
100 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000
91 92 93 94 95
91 10 H 1S 0.38223
92 2S 0.09301 0.05241
93 3PX 0.00000 0.00000 0.00043
94 3PY 0.00000 0.00000 0.00000 0.00107
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188
96 11 H 1S -0.00003 -0.00073 0.00000 0.00000 0.00000
97 2S -0.00073 -0.00141 0.00000 -0.00009 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.00009 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 11 H 1S 0.38223
97 2S 0.09301 0.05241
98 3PX 0.00000 0.00000 0.00043
99 3PY 0.00000 0.00000 0.00000 0.00107
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188
Gross orbital populations:
1
1 1 C 1S 1.99869
2 2S 0.66170
3 3S 0.32664
4 4PX 0.67665
5 4PY 0.67496
6 4PZ 0.70253
7 5PX 0.30459
8 5PY 0.24716
9 5PZ 0.27655
10 6D 0 0.00807
11 6D+1 0.01896
12 6D-1 0.02427
13 6D+2 0.01947
14 6D-2 0.01243
15 2 C 1S 1.99868
16 2S 0.66351
17 3S 0.51015
18 4PX 0.53340
19 4PY 0.70906
20 4PZ 0.74310
21 5PX 0.45780
22 5PY 0.21801
23 5PZ 0.19135
24 6D 0 0.01881
25 6D+1 0.01719
26 6D-1 0.02823
27 6D+2 0.01042
28 6D-2 0.00470
29 3 C 1S 1.99868
30 2S 0.66351
31 3S 0.51015
32 4PX 0.53340
33 4PY 0.70906
34 4PZ 0.74310
35 5PX 0.45780
36 5PY 0.21801
37 5PZ 0.19135
38 6D 0 0.01881
39 6D+1 0.01719
40 6D-1 0.02823
41 6D+2 0.01042
42 6D-2 0.00470
43 4 C 1S 1.99866
44 2S 0.66662
45 3S 0.46850
46 4PX 0.53428
47 4PY 0.71150
48 4PZ 0.74920
49 5PX 0.44597
50 5PY 0.19595
51 5PZ 0.16439
52 6D 0 0.02077
53 6D+1 0.01238
54 6D-1 0.02672
55 6D+2 0.01130
56 6D-2 0.01012
57 5 C 1S 1.99866
58 2S 0.66662
59 3S 0.46850
60 4PX 0.53428
61 4PY 0.71150
62 4PZ 0.74920
63 5PX 0.44597
64 5PY 0.19595
65 5PZ 0.16439
66 6D 0 0.02077
67 6D+1 0.01238
68 6D-1 0.02672
69 6D+2 0.01130
70 6D-2 0.01012
71 6 H 1S 0.74681
72 2S 0.16243
73 3PX 0.01610
74 3PY 0.00428
75 3PZ 0.01057
76 7 H 1S 0.74681
77 2S 0.16243
78 3PX 0.01610
79 3PY 0.00428
80 3PZ 0.01057
81 8 H 1S 0.75738
82 2S 0.18993
83 3PX 0.00610
84 3PY 0.02077
85 3PZ 0.00574
86 9 H 1S 0.75738
87 2S 0.18993
88 3PX 0.00610
89 3PY 0.02077
90 3PZ 0.00574
91 10 H 1S 0.75984
92 2S 0.19060
93 3PX 0.00591
94 3PY 0.01010
95 3PZ 0.01636
96 11 H 1S 0.75984
97 2S 0.19060
98 3PX 0.00591
99 3PY 0.01010
100 3PZ 0.01636
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.570532 0.421717 0.421717 -0.093794 -0.093794 0.387793
2 C 0.421717 4.874165 -0.116653 0.641098 -0.072150 -0.021159
3 C 0.421717 -0.116653 4.874165 -0.072150 0.641098 -0.021159
4 C -0.093794 0.641098 -0.072150 4.752117 0.419378 0.000562
5 C -0.093794 -0.072150 0.641098 0.419378 4.752117 0.000562
6 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 0.620028
7 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 -0.025501
8 H -0.030885 0.423384 0.003737 -0.026048 0.004932 -0.000271
9 H -0.030885 0.003737 0.423384 0.004932 -0.026048 -0.000271
10 H 0.006239 -0.033693 0.005116 0.428226 -0.038528 -0.000197
11 H 0.006239 0.005116 -0.033693 -0.038528 0.428226 -0.000197
7 8 9 10 11
1 C 0.387793 -0.030885 -0.030885 0.006239 0.006239
2 C -0.021159 0.423384 0.003737 -0.033693 0.005116
3 C -0.021159 0.003737 0.423384 0.005116 -0.033693
4 C 0.000562 -0.026048 0.004932 0.428226 -0.038528
5 C 0.000562 0.004932 -0.026048 -0.038528 0.428226
6 H -0.025501 -0.000271 -0.000271 -0.000197 -0.000197
7 H 0.620028 -0.000271 -0.000271 -0.000197 -0.000197
8 H -0.000271 0.610543 -0.000101 -0.004954 -0.000153
9 H -0.000271 -0.000101 0.610543 -0.000153 -0.004954
10 H -0.000197 -0.004954 -0.000153 0.624044 -0.003099
11 H -0.000197 -0.000153 -0.004954 -0.003099 0.624044
Mulliken charges:
1
1 C 0.047326
2 C -0.104402
3 C -0.104402
4 C -0.016354
5 C -0.016354
6 H 0.059811
7 H 0.059811
8 H 0.020086
9 H 0.020086
10 H 0.017196
11 H 0.017196
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.166947
2 C -0.084316
3 C -0.084316
4 C 0.000842
5 C 0.000842
Electronic spatial extent (au): <R**2>= 331.7726
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.3623 Tot= 0.3623
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -33.3311 YY= -28.7870 ZZ= -27.2737
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.5338 YY= 1.0102 ZZ= 2.5236
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8333 XYY= 0.0000
XXY= 0.0000 XXZ= 2.6719 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.6081 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -44.1477 YYYY= -192.5354 ZZZZ= -196.9948 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -47.8082 XXZZ= -41.1023 YYZZ= -63.9523
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.568900158762D+02 E-N=-7.625168614279D+02 KE= 1.926618289867D+02
Symmetry A1 KE= 1.117509915607D+02
Symmetry A2 KE= 2.163114417775D+00
Symmetry B1 KE= 3.737867922802D+00
Symmetry B2 KE= 7.500985508543D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.232546 16.025252
2 (A1)--O -11.229489 16.019221
3 (B2)--O -11.228854 16.022789
4 (A1)--O -11.227079 16.032191
5 (B2)--O -11.226998 16.033785
6 (A1)--O -1.149131 1.429329
7 (B2)--O -0.961821 1.587839
8 (A1)--O -0.954019 1.437949
9 (A1)--O -0.752841 1.322696
10 (B2)--O -0.725093 1.282139
11 (A1)--O -0.692708 0.947412
12 (B1)--O -0.591135 0.888717
13 (B2)--O -0.557031 1.280872
14 (A1)--O -0.523402 1.366059
15 (A1)--O -0.504758 1.295385
16 (B2)--O -0.499430 1.297503
17 (B1)--O -0.410309 0.980217
18 (A2)--O -0.304176 1.081557
19 (B1)--V 0.130614 1.077038
20 (A1)--V 0.194799 0.592033
21 (A1)--V 0.228279 0.598948
22 (B2)--V 0.233523 0.568322
23 (A2)--V 0.247270 1.137744
24 (A1)--V 0.252803 0.662047
25 (B2)--V 0.255914 0.655722
26 (B1)--V 0.262134 0.587465
27 (B2)--V 0.368331 1.243768
28 (A1)--V 0.381540 1.088752
29 (A1)--V 0.456440 1.074198
30 (B2)--V 0.465834 1.199582
31 (A1)--V 0.592861 1.394799
32 (B2)--V 0.615546 1.287637
33 (A1)--V 0.659152 1.313894
34 (B1)--V 0.692204 1.818459
35 (B2)--V 0.706848 1.951041
36 (A2)--V 0.732274 1.828773
37 (B2)--V 0.747582 2.171043
38 (A1)--V 0.747921 2.205047
39 (B1)--V 0.759864 1.451786
40 (A1)--V 0.790202 1.795242
41 (B1)--V 0.820392 2.152571
42 (B2)--V 0.837732 1.971812
43 (A2)--V 0.851409 2.292445
44 (A1)--V 0.880224 2.013694
45 (B1)--V 0.892008 2.065831
46 (A1)--V 0.915085 2.354813
47 (A1)--V 0.940458 2.457941
48 (B2)--V 0.964581 2.492823
49 (A1)--V 0.988759 1.949942
50 (B2)--V 1.025078 2.372146
51 (B2)--V 1.075011 2.196114
52 (A2)--V 1.135818 1.695165
53 (B1)--V 1.173224 1.820499
54 (A1)--V 1.175113 2.052170
55 (B2)--V 1.238333 1.866901
56 (B1)--V 1.247802 1.858114
57 (B2)--V 1.281148 2.362634
58 (A2)--V 1.313957 1.920613
59 (A1)--V 1.337686 1.990635
60 (A1)--V 1.459875 2.214024
61 (B2)--V 1.506306 2.122666
62 (A1)--V 1.527162 2.252788
63 (B1)--V 1.619243 2.099911
64 (A2)--V 1.621216 2.100590
65 (A1)--V 1.751134 2.444482
66 (A2)--V 1.751665 2.259670
67 (A1)--V 1.800865 2.505184
68 (B2)--V 1.810512 2.587860
69 (B1)--V 1.850900 2.368169
70 (B1)--V 1.880722 2.455353
71 (A1)--V 1.924019 2.740086
72 (B2)--V 1.947359 2.767696
73 (A1)--V 1.959177 2.634201
74 (B1)--V 2.001115 2.552574
75 (A1)--V 2.028615 3.359923
76 (B2)--V 2.035298 3.082640
77 (A2)--V 2.047095 2.570426
78 (B1)--V 2.050044 2.556252
79 (B2)--V 2.098620 2.756644
80 (A2)--V 2.099943 2.693676
81 (B2)--V 2.131894 3.128210
82 (B2)--V 2.183191 3.145701
83 (A1)--V 2.198476 3.453562
84 (B2)--V 2.302266 3.614114
85 (A1)--V 2.302524 3.137442
86 (B1)--V 2.376398 3.144459
87 (A1)--V 2.424516 3.201639
88 (A2)--V 2.466758 3.039361
89 (B2)--V 2.504386 3.610560
90 (A2)--V 2.555427 3.137465
91 (A1)--V 2.613207 3.886142
92 (A1)--V 2.761233 4.140668
93 (B2)--V 2.772772 3.754500
94 (A1)--V 2.803497 4.303079
95 (A1)--V 2.890127 4.066403
96 (B1)--V 2.913373 4.373929
97 (B2)--V 2.941228 4.716137
98 (B2)--V 2.975112 4.229463
99 (A1)--V 3.306190 4.600818
100 (B2)--V 3.623428 4.971703
Total kinetic energy from orbitals= 1.926618289867D+02
Leave Link 601 at Tue Nov 3 22:38:28 2020, MaxMem= 33554432 cpu: 15.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C5H6\LOOS\03-Nov-2020\0\\
#p CCSD(T)/cc-pvdz pop=full unit=au\\cyclopentadiene\\0,1\C,0,0.,0.,-1
.2335811361\C,0,0.,1.1758798703,-0.3009493652\C,0,0.,-1.1758798703,-0.
3009493652\C,0,0.,0.7329869053,0.9724844188\C,0,0.,-0.7329869053,0.972
4844188\H,0,0.8791247637,0.,-1.8860632385\H,0,-0.8791247637,0.,-1.8860
632385\H,0,0.,2.2042898055,-0.6250462538\H,0,0.,-2.2042898055,-0.62504
62538\H,0,0.,1.3468331711,1.8592763093\H,0,0.,-1.3468331711,1.85927630
93\\Version=ES64L-G09RevD.01\State=1-A1\HF=-192.8083198\MP2=-193.47169
46\MP3=-193.5093586\MP4D=-193.5267523\MP4DQ=-193.5099064\MP4SDQ=-193.5
148037\CCSD=-193.5155573\CCSD(T)=-193.5438903\RMSD=8.148e-09\PG=C02V [
C2(C1),SGV(C4H4),SGV'(H2)]\\@
ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.
Job cpu time: 0 days 5 hours 28 minutes 50.7 seconds.
File lengths (MBytes): RWF= 179 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Nov 3 22:38:29 2020.
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