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Ec/output/MP5/imidazole_MP5.out

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Entering Gaussian System, Link 0=g09
Input=imidazole_MP5.inp
Output=imidazole_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145057/Gau-6141.inp" -scrdir="/mnt/beegfs/tmpdir/1145057/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6142.
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 MP5/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=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 16:53:09 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------
imidazole
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0.41663 2.06006 0.
C -1.52618 -1.62343 0.
C 1.0416 -1.93007 0.
N -1.90346 0.94915 0.
N 2.24215 0.38083 0.
H 0.65502 4.07748 0.
H -3.57501 1.84103 0.
H -3.06364 -2.94559 0.
H 2.08674 -3.67001 0.
NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9
IAtWgt= 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:10 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.220470 1.090138 0.000000
2 6 0 -0.807622 -0.859083 0.000000
3 6 0 0.551193 -1.021351 0.000000
4 7 0 -1.007266 0.502268 0.000000
5 7 0 1.186497 0.201529 0.000000
6 1 0 0.346620 2.157711 0.000000
7 1 0 -1.891811 0.974232 0.000000
8 1 0 -1.621208 -1.558740 0.000000
9 1 0 1.104255 -1.942086 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.203732 0.000000
3 C 2.137233 1.368470 0.000000
4 N 1.361223 1.375913 2.179499 0.000000
5 N 1.312568 2.258629 1.378059 2.214281 0.000000
6 H 1.075000 3.230065 3.185638 2.138574 2.128859
7 H 2.115459 2.129909 3.154461 1.002581 3.173807
8 H 3.226195 1.073053 2.237882 2.150507 3.313873
9 H 3.158395 2.197309 1.074072 3.230076 2.145192
6 7 8 9
6 H 0.000000
7 H 2.532034 0.000000
8 H 4.205277 2.547386 0.000000
9 H 4.169214 4.181067 2.752290 0.000000
Stoichiometry C3H4N2
Framework group CS[SG(C3H4N2)]
Deg. of freedom 15
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.086923 0.283061 0.000000
2 6 0 1.116753 0.298788 0.000000
3 6 0 0.635493 -0.982265 0.000000
4 7 0 0.000000 1.102528 0.000000
5 7 0 -0.742565 -0.983530 0.000000
6 1 0 -2.092785 0.662358 0.000000
7 1 0 -0.011951 2.105038 0.000000
8 1 0 2.112331 0.699122 0.000000
9 1 0 1.198418 -1.897003 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7875429 9.4318045 4.8031907
Leave Link 202 at Tue Nov 3 16:53:11 2020, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 130 were deleted.
There are 71 symmetry adapted cartesian basis functions of A' symmetry.
There are 24 symmetry adapted cartesian basis functions of A" symmetry.
There are 66 symmetry adapted basis functions of A' symmetry.
There are 24 symmetry adapted basis functions of A" symmetry.
90 basis functions, 193 primitive gaussians, 95 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 163.5043497211 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Nov 3 16:53:12 2020, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 90 RedAO= T EigKep= 2.40D-03 NBF= 66 24
NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 66 24
Leave Link 302 at Tue Nov 3 16:53:18 2020, MaxMem= 33554432 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:53:20 2020, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -225.068833831062
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A") (A")
Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A") (A') (A') (A') (A") (A') (A") (A')
(A') (A') (A') (A') (A") (A") (A') (A') (A") (A')
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A") (A') (A") (A') (A') (A') (A') (A') (A')
(A') (A')
Beta Orbitals:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A") (A")
Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A") (A') (A') (A') (A") (A') (A") (A')
(A') (A') (A') (A') (A") (A") (A') (A') (A") (A')
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A") (A') (A") (A') (A') (A') (A') (A') (A')
(A') (A')
The electronic state of the initial guess is 1-A'.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Leave Link 401 at Tue Nov 3 16:53:31 2020, MaxMem= 33554432 cpu: 10.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=13284009.
IVT= 47151 IEndB= 47151 NGot= 33554432 MDV= 24679650
LenX= 24679650 LenY= 24670184
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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -224.670393360623
DIIS: error= 4.05D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -224.670393360623 IErMin= 1 ErrMin= 4.05D-02
ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-01 BMatP= 7.97D-01
IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.417 Goal= None Shift= 0.000
Gap= 0.417 Goal= None Shift= 0.000
GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.08D-03 MaxDP=9.41D-02 OVMax= 1.32D-01
Cycle 2 Pass 1 IDiag 1:
E= -224.807674226834 Delta-E= -0.137280866211 Rises=F Damp=F
DIIS: error= 1.48D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -224.807674226834 IErMin= 2 ErrMin= 1.48D-02
ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 7.97D-01
IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01
Coeff-Com: 0.212D+00 0.788D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.181D+00 0.819D+00
Gap= 0.507 Goal= None Shift= 0.000
Gap= 0.507 Goal= None Shift= 0.000
RMSDP=2.04D-03 MaxDP=2.95D-02 DE=-1.37D-01 OVMax= 5.17D-02
Cycle 3 Pass 1 IDiag 1:
E= -224.832147794675 Delta-E= -0.024473567841 Rises=F Damp=F
DIIS: error= 6.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -224.832147794675 IErMin= 3 ErrMin= 6.41D-03
ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.16D-01
IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
Coeff-Com: -0.146D-01 0.214D+00 0.801D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.137D-01 0.200D+00 0.814D+00
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=5.48D-04 MaxDP=1.34D-02 DE=-2.45D-02 OVMax= 2.48D-02
Cycle 4 Pass 1 IDiag 1:
E= -224.835049819776 Delta-E= -0.002902025101 Rises=F Damp=F
DIIS: error= 1.15D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -224.835049819776 IErMin= 4 ErrMin= 1.15D-03
ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.26D-02
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02
Coeff-Com: -0.127D-01 0.320D-01 0.269D+00 0.712D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.125D-01 0.316D-01 0.265D+00 0.716D+00
Gap= 0.488 Goal= None Shift= 0.000
Gap= 0.488 Goal= None Shift= 0.000
RMSDP=1.61D-04 MaxDP=2.31D-03 DE=-2.90D-03 OVMax= 4.99D-03
Cycle 5 Pass 1 IDiag 1:
E= -224.835310807345 Delta-E= -0.000260987569 Rises=F Damp=F
DIIS: error= 6.83D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -224.835310807345 IErMin= 5 ErrMin= 6.83D-04
ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 1.04D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03
Coeff-Com: 0.855D-03-0.193D-01-0.672D-01 0.162D-01 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.849D-03-0.192D-01-0.667D-01 0.161D-01 0.107D+01
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=7.47D-05 MaxDP=1.71D-03 DE=-2.61D-04 OVMax= 3.55D-03
Cycle 6 Pass 1 IDiag 1:
E= -224.835347589861 Delta-E= -0.000036782515 Rises=F Damp=F
DIIS: error= 2.35D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -224.835347589861 IErMin= 6 ErrMin= 2.35D-04
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 5.08D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com: 0.106D-02-0.266D-02-0.203D-01-0.865D-01-0.548D-01 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.106D-02-0.266D-02-0.202D-01-0.863D-01-0.547D-01 0.116D+01
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=3.74D-05 MaxDP=6.22D-04 DE=-3.68D-05 OVMax= 1.67D-03
Cycle 7 Pass 1 IDiag 1:
E= -224.835355240941 Delta-E= -0.000007651080 Rises=F Damp=F
DIIS: error= 8.02D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -224.835355240941 IErMin= 7 ErrMin= 8.02D-05
ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 9.37D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01
Coeff-Com: 0.105D+01
Coeff: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01
Coeff: 0.105D+01
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=1.50D-05 MaxDP=3.88D-04 DE=-7.65D-06 OVMax= 7.04D-04
Cycle 8 Pass 1 IDiag 1:
E= -224.835356505055 Delta-E= -0.000001264114 Rises=F Damp=F
DIIS: error= 3.93D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -224.835356505055 IErMin= 8 ErrMin= 3.93D-05
ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.24D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00
Coeff-Com: 0.431D-01 0.119D+01
Coeff: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00
Coeff: 0.431D-01 0.119D+01
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=7.54D-06 MaxDP=1.58D-04 DE=-1.26D-06 OVMax= 3.51D-04
Cycle 9 Pass 1 IDiag 1:
E= -224.835356708909 Delta-E= -0.000000203854 Rises=F Damp=F
DIIS: error= 4.28D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -224.835356708909 IErMin= 9 ErrMin= 4.28D-06
ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 2.46D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01
Coeff-Com: -0.288D-01-0.101D+00 0.112D+01
Coeff: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01
Coeff: -0.288D-01-0.101D+00 0.112D+01
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=1.01D-06 MaxDP=1.59D-05 DE=-2.04D-07 OVMax= 3.87D-05
Cycle 10 Pass 1 IDiag 1:
E= -224.835356713562 Delta-E= -0.000000004653 Rises=F Damp=F
DIIS: error= 1.96D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -224.835356713562 IErMin=10 ErrMin= 1.96D-06
ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 8.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01
Coeff-Com: -0.878D-02-0.198D+00 0.239D+00 0.930D+00
Coeff: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01
Coeff: -0.878D-02-0.198D+00 0.239D+00 0.930D+00
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=3.73D-07 MaxDP=6.98D-06 DE=-4.65D-09 OVMax= 1.22D-05
Cycle 11 Pass 1 IDiag 1:
E= -224.835356714337 Delta-E= -0.000000000774 Rises=F Damp=F
DIIS: error= 4.80D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -224.835356714337 IErMin=11 ErrMin= 4.80D-07
ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01
Coeff-Com: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01
Coeff: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01
Coeff: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=1.59D-07 MaxDP=2.54D-06 DE=-7.74D-10 OVMax= 5.29D-06
Cycle 12 Pass 1 IDiag 1:
E= -224.835356714426 Delta-E= -0.000000000090 Rises=F Damp=F
DIIS: error= 1.18D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -224.835356714426 IErMin=12 ErrMin= 1.18D-07
ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-12 BMatP= 1.47D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02
Coeff-Com: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01
Coeff: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02
Coeff: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=3.12D-08 MaxDP=6.85D-07 DE=-8.96D-11 OVMax= 1.18D-06
Cycle 13 Pass 1 IDiag 1:
E= -224.835356714432 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 5.94D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -224.835356714432 IErMin=13 ErrMin= 5.94D-08
ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 7.89D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03
Coeff-Com: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00
Coeff-Com: 0.897D+00
Coeff: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03
Coeff: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00
Coeff: 0.897D+00
Gap= 0.489 Goal= None Shift= 0.000
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=8.71D-09 MaxDP=1.79D-07 DE=-5.68D-12 OVMax= 2.73D-07
SCF Done: E(UHF) = -224.835356714 A.U. after 13 cycles
NFock= 13 Conv=0.87D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.245875172105D+02 PE=-8.525711950054D+02 EE= 2.396439713594D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 16:56:16 2020, MaxMem= 33554432 cpu: 164.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.02D-04
Largest core mixing into a valence orbital is 5.64D-05
Largest valence mixing into a core orbital is 1.02D-04
Largest core mixing into a valence orbital is 5.64D-05
Range of M.O.s used for correlation: 6 90
NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72
Leave Link 801 at Tue Nov 3 16:56:21 2020, MaxMem= 33554432 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 2 MOrb= 85 LenV= 33174252
LASXX= 6811815 LTotXX= 6811815 LenRXX= 6811815
LTotAB= 13359025 MaxLAS= 16666800 LenRXY= 16666800
NonZer= 17087125 LenScr= 26214400 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 49693015
MaxDsk= -1 SrtSym= F ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 85.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 85 LenV= 33174252
LASXX= 6811815 LTotXX= 6811815 LenRXX= 16666800
LTotAB= 0 MaxLAS= 16666800 LenRXY= 0
NonZer= 17087125 LenScr= 26214400 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 42881200
MaxDsk= -1 SrtSym= F ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 85.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.3450153477D-01 E2= -0.9686119667D-01
alpha-beta T2 = 0.1812261775D+00 E2= -0.5267075264D+00
beta-beta T2 = 0.3450153477D-01 E2= -0.9686119667D-01
ANorm= 0.1118136506D+01
E2 = -0.7204299198D+00 EUMP2 = -0.22555578663421D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.22483535671D+03 E(PMP2)= -0.22555578663D+03
Leave Link 804 at Tue Nov 3 17:41:46 2020, MaxMem= 33554432 cpu: 2723.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.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 original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.22557318526D+03
MP4(D)= -0.18110769D-01
MP4(S)= -0.63343776D-02
MP4(R+Q)= 0.17974366D-01
Time for triples= 331.56 seconds.
MP4(T)= -0.32924364D-01
E3= -0.17398627D-01 EUMP3= -0.22557318526D+03
E4(DQ)= -0.13640331D-03 UMP4(DQ)= -0.22557332167D+03
E4(SDQ)= -0.64707809D-02 UMP4(SDQ)= -0.22557965604D+03
E4(SDTQ)= -0.39395145D-01 UMP4(SDTQ)= -0.22561258041D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.22542551132D+03 E(CISD,4)= -0.22541735777D+03
Largest amplitude= 6.38D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580
s+1,s+2 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580
s+1 to s+3 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580
s+1 to s+4 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580
s+1 to s+5 0.00000 0.00000 -224.835357
s+1 to s+6 0.00000 0.00000 -224.835357
Leave Link 916 at Tue Nov 3 17:50:14 2020, MaxMem= 33554432 cpu: 507.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
UMP5: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 407330976 words of disk space.
Time for triples= 1664.23 seconds.
Disk space used for TT scratch files : 820025856 words
E5TTaaa = 0.39177769D-05
E5TTaab = -0.11155044D-02
E5TTabb = -0.11155044D-02
E5TTbbb = 0.39177769D-05
E5TT = -0.22231732D-02
E5TQ2 = 0.79022921D-02
EQQ2 = -0.51561238D-02
EMP5QQ(I) = 0.16553600507D-02
Time for triples= 2089.75 seconds.
EMP5DT = 0.29805386124D-02
EMP5(ST+TQ(I)) = 0.28077434504D-02
EMP5DQ = 0.25557377331D-02
EMP5DD = -0.37850888079D-02
EMP5SS = -0.14187957332D-02
EMP5SD = 0.11295436120D-02
DEMP5 = 0.64480339803D-02 MP5 = -0.22560613237D+03
Pade Approximates from MP energies
[1,0] = -0.22557361584D+03
[1,1] = -0.22554202481D+03
[2,1] = -0.22560894231D+03
Leave Link 915 at Tue Nov 3 22:14:43 2020, MaxMem= 33554432 cpu: 15867.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A") (A")
Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
(A') (A') (A') (A') (A") (A') (A') (A") (A") (A')
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
(A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
(A") (A") (A') (A") (A') (A') (A') (A') (A') (A')
(A') (A')
Beta Orbitals:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A") (A")
Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
(A') (A') (A') (A') (A") (A') (A') (A") (A") (A')
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
(A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
(A") (A") (A') (A") (A') (A') (A') (A') (A') (A')
(A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169
Alpha occ. eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607
Alpha occ. eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519
Alpha occ. eigenvalues -- -0.43065 -0.39305 -0.31668
Alpha virt. eigenvalues -- 0.17237 0.18376 0.22242 0.22876 0.23669
Alpha virt. eigenvalues -- 0.24560 0.37392 0.39358 0.44767 0.46263
Alpha virt. eigenvalues -- 0.59487 0.62450 0.67719 0.68158 0.71618
Alpha virt. eigenvalues -- 0.72735 0.76762 0.79251 0.81824 0.83234
Alpha virt. eigenvalues -- 0.90907 0.93490 0.95612 1.00441 1.04337
Alpha virt. eigenvalues -- 1.07812 1.09908 1.10583 1.14701 1.16796
Alpha virt. eigenvalues -- 1.19075 1.29089 1.32112 1.32551 1.36160
Alpha virt. eigenvalues -- 1.41259 1.45507 1.47557 1.56120 1.68640
Alpha virt. eigenvalues -- 1.74395 1.78220 1.80594 1.82250 1.87114
Alpha virt. eigenvalues -- 1.91045 1.95436 1.95966 2.05780 2.07629
Alpha virt. eigenvalues -- 2.10144 2.14156 2.17486 2.21205 2.25850
Alpha virt. eigenvalues -- 2.40853 2.41547 2.47534 2.58093 2.60880
Alpha virt. eigenvalues -- 2.65712 2.75031 2.77541 2.78240 2.86126
Alpha virt. eigenvalues -- 2.92677 3.03505 3.05682 3.13328 3.20775
Alpha virt. eigenvalues -- 3.52899 3.79953
Beta occ. eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169
Beta occ. eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607
Beta occ. eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519
Beta occ. eigenvalues -- -0.43065 -0.39305 -0.31668
Beta virt. eigenvalues -- 0.17237 0.18376 0.22242 0.22876 0.23669
Beta virt. eigenvalues -- 0.24560 0.37392 0.39358 0.44767 0.46263
Beta virt. eigenvalues -- 0.59487 0.62450 0.67719 0.68158 0.71618
Beta virt. eigenvalues -- 0.72735 0.76762 0.79251 0.81824 0.83234
Beta virt. eigenvalues -- 0.90907 0.93490 0.95612 1.00441 1.04337
Beta virt. eigenvalues -- 1.07812 1.09908 1.10583 1.14701 1.16796
Beta virt. eigenvalues -- 1.19075 1.29089 1.32112 1.32551 1.36160
Beta virt. eigenvalues -- 1.41259 1.45507 1.47557 1.56120 1.68640
Beta virt. eigenvalues -- 1.74395 1.78220 1.80594 1.82250 1.87114
Beta virt. eigenvalues -- 1.91045 1.95436 1.95966 2.05780 2.07629
Beta virt. eigenvalues -- 2.10144 2.14156 2.17486 2.21205 2.25850
Beta virt. eigenvalues -- 2.40853 2.41547 2.47534 2.58093 2.60880
Beta virt. eigenvalues -- 2.65712 2.75031 2.77541 2.78240 2.86126
Beta virt. eigenvalues -- 2.92677 3.03505 3.05682 3.13328 3.20775
Beta virt. eigenvalues -- 3.52899 3.79953
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169
1 1 C 1S 0.00007 0.00012 0.99722 0.00053 0.00018
2 2S 0.00011 0.00013 0.01773 0.00011 0.00007
3 3S 0.00270 0.00277 -0.00188 0.00253 0.00230
4 4PX 0.00010 0.00001 0.00066 0.00015 0.00015
5 4PY 0.00012 0.00006 0.00047 0.00002 -0.00005
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00185 0.00146 0.00209 0.00248 0.00242
8 5PY 0.00008 -0.00119 -0.00042 -0.00143 -0.00050
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00006 0.00024 -0.00098 -0.00021 -0.00012
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 -0.00007 0.00048 0.00033 0.00016 -0.00007
14 6D-2 -0.00027 0.00035 -0.00024 0.00005 0.00004
15 2 C 1S 0.00006 0.00001 -0.00053 0.99661 -0.03463
16 2S 0.00007 -0.00001 0.00015 0.01806 -0.00085
17 3S 0.00388 -0.00230 0.00109 -0.00393 0.00185
18 4PX -0.00011 0.00005 -0.00019 -0.00063 -0.00001
19 4PY 0.00011 0.00018 0.00017 0.00089 0.00011
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00267 0.00190 -0.00138 -0.00134 0.00015
22 5PY -0.00006 0.00049 -0.00094 0.00083 -0.00125
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00002 -0.00003 -0.00009 -0.00090 0.00042
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00012 0.00010 0.00026 0.00059 -0.00015
28 6D-2 0.00024 -0.00006 -0.00003 0.00043 -0.00038
29 3 C 1S 0.00001 0.00007 -0.00019 0.03426 0.99665
30 2S 0.00007 0.00012 0.00022 0.00040 0.01809
31 3S -0.00224 0.00413 -0.00076 -0.00002 -0.00614
32 4PX -0.00009 -0.00007 -0.00025 -0.00008 -0.00041
33 4PY -0.00011 0.00001 0.00001 -0.00004 0.00001
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00108 -0.00202 -0.00057 0.00133 -0.00099
36 5PY -0.00144 0.00175 0.00013 0.00008 -0.00088
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00004 0.00008 0.00000 0.00033 -0.00081
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.00002 -0.00052 0.00015 0.00029 -0.00030
42 6D-2 -0.00013 0.00000 0.00005 0.00038 -0.00045
43 4 N 1S 0.99722 0.00022 -0.00016 -0.00013 0.00004
44 2S 0.01753 -0.00021 0.00071 0.00077 0.00028
45 3S -0.00875 0.00027 -0.00334 -0.00371 -0.00144
46 4PX 0.00000 0.00008 -0.00009 0.00015 0.00000
47 4PY 0.00002 0.00009 -0.00018 -0.00015 -0.00010
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.00027 0.00042 0.00110 -0.00104 0.00071
50 5PY 0.00247 0.00022 0.00262 0.00250 0.00101
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.00020 -0.00008 0.00045 0.00048 -0.00003
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.00036 -0.00004 0.00011 0.00012 -0.00015
56 6D-2 0.00002 -0.00008 -0.00019 0.00026 -0.00010
57 5 N 1S -0.00024 0.99733 -0.00030 0.00002 -0.00016
58 2S -0.00014 0.01713 0.00054 0.00023 0.00067
59 3S 0.00013 -0.00924 -0.00222 -0.00139 -0.00255
60 4PX 0.00003 0.00126 -0.00005 0.00002 0.00015
61 4PY -0.00008 0.00190 0.00012 0.00006 -0.00007
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00020 -0.00194 -0.00069 0.00032 -0.00112
64 5PY -0.00031 -0.00222 -0.00121 -0.00090 -0.00080
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00006 -0.00025 0.00025 -0.00002 0.00034
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00007 -0.00012 0.00001 0.00006 -0.00015
70 6D-2 -0.00001 -0.00002 -0.00014 0.00013 -0.00008
71 6 H 1S -0.00006 0.00003 -0.00066 0.00018 0.00025
72 2S 0.00045 0.00045 0.00184 0.00097 0.00084
73 3PX -0.00011 0.00006 -0.00060 -0.00007 -0.00002
74 3PY -0.00012 0.00023 0.00018 0.00009 -0.00002
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S -0.00061 -0.00014 -0.00024 -0.00014 -0.00021
77 2S 0.00000 0.00002 -0.00037 -0.00040 -0.00018
78 3PX 0.00001 -0.00004 -0.00023 0.00017 -0.00004
79 3PY 0.00073 0.00004 -0.00022 -0.00024 0.00006
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 -0.00017 0.00011 -0.00090 0.00024
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O O O O O
Eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607
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O O O O O
Eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519
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33 4PY 0.05028 -0.30249 -0.05290 0.00000 -0.23813
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O O O V V
Eigenvalues -- -0.43065 -0.39305 -0.31668 0.17237 0.18376
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V V V V V
Eigenvalues -- 0.22242 0.22876 0.23669 0.24560 0.37392
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V V V V V
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72 2S 0.00000 0.30619 0.42254 1.31027 -1.43137
73 3PX 0.00000 0.03834 0.06507 0.06836 -0.20804
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V V V V V
Eigenvalues -- 0.95612 1.00441 1.04337 1.07812 1.09908
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28 6D-2 -0.04131 -0.03262 0.00000 0.06820 0.08189
29 3 C 1S 0.01679 -0.00926 0.00000 0.00314 0.01066
30 2S -0.18766 -0.32067 0.00000 -0.47138 0.65063
31 3S 2.34757 0.98401 0.00000 -0.65139 -0.19980
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57 5 N 1S 0.01221 0.00806 0.00000 -0.06096 0.02308
58 2S 0.03193 -0.05669 0.00000 0.20418 -0.00519
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72 2S -0.78863 -0.49752 0.00000 -0.82424 0.39983
73 3PX -0.10322 -0.07010 0.00000 -0.08903 -0.09797
74 3PY 0.06442 0.03867 0.00000 0.02138 0.03798
75 3PZ 0.00000 0.00000 -0.04167 0.00000 0.00000
76 7 H 1S -0.07743 0.10823 0.00000 -0.10776 -0.03865
77 2S 0.04224 -0.96072 0.00000 0.12434 -0.28007
78 3PX -0.00980 -0.00426 0.00000 0.01357 -0.00393
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81 8 H 1S -0.24530 -0.19244 0.00000 0.05628 -0.36859
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88 3PX -0.03012 0.08660 0.00000 -0.01189 -0.03602
89 3PY 0.01043 -0.13061 0.00000 -0.00923 0.01589
90 3PZ 0.00000 0.00000 0.01470 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 1.10583 1.14701 1.16796 1.19075 1.29089
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6 4PZ -0.02684 0.10195 0.00000 0.00000 0.00632
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11 6D+1 0.40547 -0.10161 0.00000 0.00000 0.08171
12 6D-1 -0.09125 0.12502 0.00000 0.00000 0.09869
13 6D+2 0.00000 0.00000 0.21250 -0.04443 0.00000
14 6D-2 0.00000 0.00000 0.19031 -0.05424 0.00000
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16 2S 0.00000 0.00000 -0.03912 1.30972 0.00000
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20 4PZ -0.16231 -0.02485 0.00000 0.00000 0.09136
21 5PX 0.00000 0.00000 3.56038 1.30530 0.00000
22 5PY 0.00000 0.00000 0.67624 2.65280 0.00000
23 5PZ 0.14795 0.10084 0.00000 0.00000 -0.02063
24 6D 0 0.00000 0.00000 0.16080 0.08088 0.00000
25 6D+1 -0.37188 -0.02070 0.00000 0.00000 -0.19667
26 6D-1 -0.12849 0.07017 0.00000 0.00000 0.50627
27 6D+2 0.00000 0.00000 -0.10107 0.12289 0.00000
28 6D-2 0.00000 0.00000 -0.09093 -0.24528 0.00000
29 3 C 1S 0.00000 0.00000 -0.02751 -0.03731 0.00000
30 2S 0.00000 0.00000 -0.48783 -1.25547 0.00000
31 3S 0.00000 0.00000 4.45490 6.58523 0.00000
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33 4PY 0.00000 0.00000 0.07019 -0.08616 0.00000
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53 6D+1 -0.01035 0.01954 0.00000 0.00000 0.09372
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70 6D-2 0.00000 0.00000 -0.02691 -0.03336 0.00000
71 6 H 1S 0.00000 0.00000 -0.19428 0.04176 0.00000
72 2S 0.00000 0.00000 -0.25383 0.06909 0.00000
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74 3PY 0.00000 0.00000 -0.04705 0.04903 0.00000
75 3PZ -0.14685 -0.06067 0.00000 0.00000 0.07366
76 7 H 1S 0.00000 0.00000 0.14001 0.17826 0.00000
77 2S 0.00000 0.00000 0.06166 0.14355 0.00000
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79 3PY 0.00000 0.00000 -0.02773 -0.09778 0.00000
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90 3PZ -0.15822 -0.04741 0.00000 0.00000 0.12381
51 52 53 54 55
V V V V V
Eigenvalues -- 1.32112 1.32551 1.36160 1.41259 1.45507
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5 4PY 0.00000 0.04405 0.00000 -0.28416 -0.05613
6 4PZ -0.08633 0.00000 0.09054 0.00000 0.00000
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8 5PY 0.00000 1.69084 0.00000 -0.70056 -0.53978
9 5PZ 0.17716 0.00000 -0.33638 0.00000 0.00000
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11 6D+1 0.43386 0.00000 -0.27060 0.00000 0.00000
12 6D-1 0.38483 0.00000 0.47452 0.00000 0.00000
13 6D+2 0.00000 -0.03951 0.00000 -0.32201 -0.02757
14 6D-2 0.00000 0.20023 0.00000 0.00334 0.08251
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16 2S 0.00000 -0.06131 0.00000 -0.25499 0.50664
17 3S 0.00000 -0.61874 0.00000 -1.14971 -1.08622
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19 4PY 0.00000 -0.05724 0.00000 0.05253 0.10291
20 4PZ 0.11560 0.00000 -0.03879 0.00000 0.00000
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22 5PY 0.00000 -1.57099 0.00000 0.55473 -0.50133
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26 6D-1 -0.14993 0.00000 -0.12352 0.00000 0.00000
27 6D+2 0.00000 0.10228 0.00000 0.00935 -0.04992
28 6D-2 0.00000 0.24583 0.00000 -0.08121 -0.09176
29 3 C 1S 0.00000 0.01055 0.00000 -0.02771 -0.00693
30 2S 0.00000 -0.38032 0.00000 -0.21558 -0.25580
31 3S 0.00000 -0.03139 0.00000 -0.39464 0.52364
32 4PX 0.00000 0.06466 0.00000 0.20978 -0.11645
33 4PY 0.00000 -0.17623 0.00000 0.04786 -0.11716
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70 6D-2 0.00000 -0.00608 0.00000 -0.00594 -0.06664
71 6 H 1S 0.00000 -0.50918 0.00000 -0.54460 0.48483
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74 3PY 0.00000 0.01600 0.00000 -0.04668 -0.09815
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81 8 H 1S 0.00000 0.66407 0.00000 0.03858 0.42823
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V V V V V
Eigenvalues -- 1.47557 1.56120 1.68640 1.74395 1.78220
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14 6D-2 0.00000 -0.21815 -0.21583 0.04491 0.39685
15 2 C 1S 0.00000 -0.00436 0.03904 -0.00730 -0.00406
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17 3S 0.00000 -0.70278 -2.80898 1.76414 0.58581
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19 4PY 0.00000 -0.08832 -0.21542 -0.02702 -0.27064
20 4PZ -0.04645 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.31359 1.83020 -0.74600 -0.16721
22 5PY 0.00000 0.16802 0.31319 0.70709 -0.21578
23 5PZ 0.29868 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.80594 1.82250 1.87114 1.91045 1.95436
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28 6D-2 0.00000 -0.23364 0.18854 0.00000 -0.16624
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31 3S 0.00000 5.77868 2.41671 0.00000 0.96115
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51 5PZ 0.98130 0.00000 0.00000 0.10086 0.00000
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70 6D-2 0.00000 0.12824 -0.11108 0.00000 0.08512
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72 2S 0.00000 0.06848 -0.06010 0.00000 -0.43688
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V V V V V
Eigenvalues -- 1.95966 2.05780 2.07629 2.10144 2.14156
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12 6D-1 0.43850 0.00000 -0.07162 0.00000 0.00000
13 6D+2 0.00000 0.16329 0.00000 -0.39877 -0.08754
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16 2S 0.00000 0.59622 0.00000 -0.44799 -0.21560
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23 5PZ -0.07031 0.00000 0.05176 0.00000 0.00000
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26 6D-1 0.64097 0.00000 0.36678 0.00000 0.00000
27 6D+2 0.00000 0.01889 0.00000 -0.09483 -0.02632
28 6D-2 0.00000 0.31260 0.00000 0.26030 -0.35116
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30 2S 0.00000 0.39673 0.00000 -0.64356 -0.27655
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53 6D+1 0.09994 0.00000 0.00120 0.00000 0.00000
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58 2S 0.00000 0.85795 0.00000 0.16980 -0.51910
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62 4PZ 0.19297 0.00000 -0.05697 0.00000 0.00000
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70 6D-2 0.00000 0.15231 0.00000 -0.04585 0.24435
71 6 H 1S 0.00000 0.02708 0.00000 0.06657 0.03197
72 2S 0.00000 0.61271 0.00000 -0.38537 -0.45446
73 3PX 0.00000 0.09480 0.00000 -0.34353 -0.17348
74 3PY 0.00000 0.14305 0.00000 0.13812 0.06228
75 3PZ -0.14918 0.00000 0.75862 0.00000 0.00000
76 7 H 1S 0.00000 -0.59213 0.00000 0.22909 -0.16123
77 2S 0.00000 -0.18854 0.00000 0.03305 -0.11095
78 3PX 0.00000 -0.24303 0.00000 -0.59309 0.47985
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81 8 H 1S 0.00000 -0.01450 0.00000 0.02536 0.12756
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71 72 73 74 75
V V V V V
Eigenvalues -- 2.17486 2.21205 2.25850 2.40853 2.41547
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5 4PY -0.26220 0.00000 0.16919 0.12633 0.00000
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16 2S 0.49606 0.00000 0.22656 0.65991 0.00000
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27 6D+2 -0.34439 0.00000 0.34384 0.37807 0.00000
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70 6D-2 0.20250 0.00000 -0.07274 0.10141 0.00000
71 6 H 1S 0.01003 0.00000 -0.03283 -0.21181 0.00000
72 2S 0.36525 0.00000 -0.08506 -0.12918 0.00000
73 3PX 0.16408 0.00000 -0.07716 -0.31099 0.00000
74 3PY -0.04971 0.00000 0.02380 0.25583 0.00000
75 3PZ 0.00000 -0.10884 0.00000 0.00000 0.00000
76 7 H 1S 0.31560 0.00000 -0.17338 0.05309 0.00000
77 2S -0.01953 0.00000 -0.11446 0.19866 0.00000
78 3PX 0.13080 0.00000 -0.20368 -0.20679 0.00000
79 3PY 0.33773 0.00000 -0.17862 -0.37082 0.00000
80 3PZ 0.00000 -0.31021 0.00000 0.00000 0.00943
81 8 H 1S 0.12456 0.00000 0.13998 -0.05446 0.00000
82 2S -0.38629 0.00000 -0.47534 -0.24607 0.00000
83 3PX 0.40451 0.00000 0.23444 0.08633 0.00000
84 3PY -0.03152 0.00000 -0.03451 0.54754 0.00000
85 3PZ 0.00000 -0.49782 0.00000 0.00000 0.02197
86 9 H 1S -0.33739 0.00000 -0.05451 0.02145 0.00000
87 2S -0.36360 0.00000 0.75901 -0.01571 0.00000
88 3PX -0.13367 0.00000 -0.23633 -0.37622 0.00000
89 3PY 0.15154 0.00000 0.19226 -0.36928 0.00000
90 3PZ 0.00000 0.60805 0.00000 0.00000 -0.01443
76 77 78 79 80
V V V V V
Eigenvalues -- 2.47534 2.58093 2.60880 2.65712 2.75031
1 1 C 1S 0.00495 -0.02149 0.00637 0.00000 0.00000
2 2S -0.18877 0.02915 0.00570 0.00000 0.00000
3 3S -1.14273 0.36408 -0.12359 0.00000 0.00000
4 4PX -0.71187 -0.15760 -0.54792 0.00000 0.00000
5 4PY -0.08848 0.19074 0.42894 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.09398 -0.05997
7 5PX -0.78672 0.26894 -0.27186 0.00000 0.00000
8 5PY -0.40705 1.24805 -0.42880 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.16524 -0.09218
10 6D 0 0.12419 -0.12871 0.06015 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.17343 -0.56091
12 6D-1 0.00000 0.00000 0.00000 0.45554 -0.34277
13 6D+2 -0.14692 -0.47323 0.73437 0.00000 0.00000
14 6D-2 -0.33548 -0.62228 0.32477 0.00000 0.00000
15 2 C 1S -0.02060 0.03129 -0.00015 0.00000 0.00000
16 2S -0.03130 -0.50961 0.19561 0.00000 0.00000
17 3S 0.58095 -1.71932 1.30877 0.00000 0.00000
18 4PX 0.52472 0.25615 -0.11597 0.00000 0.00000
19 4PY -0.06818 -0.17593 0.18629 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.08048 -0.05441
21 5PX 0.31077 0.84688 -0.71169 0.00000 0.00000
22 5PY -0.10257 -0.85612 0.25704 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.13636 -0.02787
24 6D 0 -0.16272 0.44488 -0.00059 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.58741 0.08466
26 6D-1 0.00000 0.00000 0.00000 -0.24040 0.32759
27 6D+2 -0.58955 0.24628 0.06744 0.00000 0.00000
28 6D-2 0.38513 0.30252 -0.04887 0.00000 0.00000
29 3 C 1S 0.00582 -0.01647 0.00202 0.00000 0.00000
30 2S -0.25990 0.44970 0.04125 0.00000 0.00000
31 3S -0.33689 1.09446 -0.80860 0.00000 0.00000
32 4PX -0.08569 0.23888 0.63560 0.00000 0.00000
33 4PY -0.28521 -0.20514 -0.42023 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 -0.12747 -0.02729
35 5PX -0.00724 -0.65199 0.80036 0.00000 0.00000
36 5PY -0.33300 -0.37782 -0.50855 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.21851 -0.04770
38 6D 0 0.17576 -0.32460 -0.03974 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.44709 0.46989
40 6D-1 0.00000 0.00000 0.00000 -0.58164 0.19906
41 6D+2 -0.18802 0.02176 -0.41839 0.00000 0.00000
42 6D-2 -0.06438 0.29950 -0.06932 0.00000 0.00000
43 4 N 1S -0.04148 -0.03066 0.00949 0.00000 0.00000
44 2S -0.72357 0.25389 0.28917 0.00000 0.00000
45 3S 1.74976 0.86806 -0.52876 0.00000 0.00000
46 4PX 0.04706 -0.21644 0.16664 0.00000 0.00000
47 4PY -0.53786 -0.16766 0.19424 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 -0.03479 0.01480
49 5PX -0.76439 2.02588 -1.01714 0.00000 0.00000
50 5PY -1.49018 -0.36993 1.04618 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 -0.03659 0.11860
52 6D 0 -0.45528 -0.29351 0.03172 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 -0.06363 -0.55944
54 6D-1 0.00000 0.00000 0.00000 0.38124 -0.66241
55 6D+2 -0.00037 0.16074 0.06469 0.00000 0.00000
56 6D-2 0.11997 -0.36631 0.11626 0.00000 0.00000
57 5 N 1S -0.00799 -0.00511 -0.04508 0.00000 0.00000
58 2S 0.08487 -0.62640 -0.13129 0.00000 0.00000
59 3S 0.16240 0.44056 1.64263 0.00000 0.00000
60 4PX 0.12429 0.06699 -0.06391 0.00000 0.00000
61 4PY -0.04065 -0.38686 0.29966 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.02428 -0.00389
63 5PX 0.07321 -0.90633 1.00032 0.00000 0.00000
64 5PY 0.13186 0.88799 0.40041 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.48752 0.16068
66 6D 0 -0.07394 -0.07833 -0.66600 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.41688 0.71409
68 6D-1 0.00000 0.00000 0.00000 0.78274 -0.09868
69 6D+2 0.02100 -0.12696 -0.00692 0.00000 0.00000
70 6D-2 -0.04275 0.17623 0.23884 0.00000 0.00000
71 6 H 1S -0.19589 -0.27283 -0.44904 0.00000 0.00000
72 2S -0.28959 -0.15263 -0.13083 0.00000 0.00000
73 3PX -0.42366 -0.46579 -0.38878 0.00000 0.00000
74 3PY 0.11808 -0.49100 0.64093 0.00000 0.00000
75 3PZ 0.00000 0.00000 0.00000 -0.12404 -0.20892
76 7 H 1S 0.45955 -0.03874 -0.45364 0.00000 0.00000
77 2S 0.61101 0.01186 -0.31915 0.00000 0.00000
78 3PX 0.13081 -0.18133 0.11993 0.00000 0.00000
79 3PY -0.72554 0.11932 0.34274 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 -0.18732 0.30780
81 8 H 1S -0.28042 0.13435 -0.07632 0.00000 0.00000
82 2S -0.33441 0.10809 0.07532 0.00000 0.00000
83 3PX 0.54600 -0.26130 0.10406 0.00000 0.00000
84 3PY -0.10485 0.04804 0.00133 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.34046 -0.10245
86 9 H 1S -0.05308 -0.34986 -0.55008 0.00000 0.00000
87 2S -0.09696 -0.35597 -0.37815 0.00000 0.00000
88 3PX 0.16155 0.41065 0.43002 0.00000 0.00000
89 3PY 0.08997 -0.42079 -0.48163 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 -0.36913 -0.01991
81 82 83 84 85
V V V V V
Eigenvalues -- 2.77541 2.78240 2.86126 2.92677 3.03505
1 1 C 1S -0.00102 0.00000 -0.01774 0.05185 0.01790
2 2S -0.06466 0.00000 -0.38928 -0.58918 -0.43319
3 3S -0.12525 0.00000 -1.03557 -2.35057 -0.81744
4 4PX 0.18929 0.00000 0.15555 0.38714 0.53943
5 4PY 0.51267 0.00000 0.16101 -0.35533 0.01967
6 4PZ 0.00000 0.12995 0.00000 0.00000 0.00000
7 5PX 0.40768 0.00000 -0.39180 -0.48960 0.26939
8 5PY 0.66056 0.00000 0.18664 -0.20654 0.27188
9 5PZ 0.00000 0.12035 0.00000 0.00000 0.00000
10 6D 0 0.04975 0.00000 0.07722 0.73722 0.30552
11 6D+1 0.00000 0.35781 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.54940 0.00000 0.00000 0.00000
13 6D+2 0.11539 0.00000 -0.11911 -0.13876 -0.56694
14 6D-2 0.05843 0.00000 0.38202 0.18808 0.66330
15 2 C 1S -0.05554 0.00000 -0.00393 0.01553 -0.01760
16 2S -0.28054 0.00000 -0.71481 -0.16875 0.24505
17 3S 2.83233 0.00000 0.07895 -0.90206 0.24310
18 4PX 0.55590 0.00000 -0.59305 0.46248 0.05617
19 4PY 0.48440 0.00000 -0.20622 -0.24010 0.13679
20 4PZ 0.00000 0.07247 0.00000 0.00000 0.00000
21 5PX -0.47325 0.00000 -0.56802 0.51508 0.00206
22 5PY -1.00969 0.00000 -0.33299 -0.05555 0.32376
23 5PZ 0.00000 0.02605 0.00000 0.00000 0.00000
24 6D 0 -0.42525 0.00000 0.26956 0.11835 -0.18746
25 6D+1 0.00000 -0.46934 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.19163 0.00000 0.00000 0.00000
27 6D+2 0.56125 0.00000 -0.47689 0.27910 0.06326
28 6D-2 -0.57528 0.00000 -0.62681 0.18081 0.00871
29 3 C 1S 0.04911 0.00000 0.02070 0.00786 -0.04720
30 2S 0.50568 0.00000 -0.35995 -0.15837 0.33721
31 3S -2.24077 0.00000 -1.63860 -0.01010 1.56530
32 4PX 0.05378 0.00000 0.02614 0.50471 0.12256
33 4PY 0.39936 0.00000 0.39431 -0.00568 -0.66305
34 4PZ 0.00000 -0.03077 0.00000 0.00000 0.00000
35 5PX -0.44131 0.00000 0.30455 0.20168 -0.06831
36 5PY -1.18934 0.00000 -0.37245 0.30359 -0.20027
37 5PZ 0.00000 0.01400 0.00000 0.00000 0.00000
38 6D 0 0.28204 0.00000 0.26125 0.05671 -0.51875
39 6D+1 0.00000 0.25867 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.00626 0.00000 0.00000 0.00000
41 6D+2 -0.87976 0.00000 -0.28250 -0.08918 -0.10696
42 6D-2 0.23620 0.00000 0.37422 -0.20426 -0.64157
43 4 N 1S 0.02969 0.00000 0.01270 -0.07127 0.04178
44 2S 0.04786 0.00000 -0.50650 -0.62229 0.01586
45 3S -1.30058 0.00000 -0.30589 2.89368 -1.48007
46 4PX -0.29792 0.00000 -0.02650 -0.00589 0.09121
47 4PY 0.18992 0.00000 -0.37459 0.06356 -0.41147
48 4PZ 0.00000 -0.00405 0.00000 0.00000 0.00000
49 5PX 0.45575 0.00000 -0.11745 -0.13742 -0.03622
50 5PY 0.71054 0.00000 -0.74312 -0.75577 -0.30345
51 5PZ 0.00000 -0.07151 0.00000 0.00000 0.00000
52 6D 0 0.20917 0.00000 0.25645 -0.66246 0.51207
53 6D+1 0.00000 -0.40489 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.77040 0.00000 0.00000 0.00000
55 6D+2 -0.09592 0.00000 0.24316 0.35983 0.21089
56 6D-2 -0.19470 0.00000 -0.20939 -0.08551 0.25468
57 5 N 1S -0.02939 0.00000 -0.04816 -0.03403 0.00317
58 2S 0.15565 0.00000 -0.57153 -0.17857 -0.06014
59 3S 1.02762 0.00000 2.16979 1.40476 -0.06787
60 4PX 0.42454 0.00000 0.07586 0.00670 0.05036
61 4PY 0.01875 0.00000 0.00448 0.18526 -0.05674
62 4PZ 0.00000 -0.02971 0.00000 0.00000 0.00000
63 5PX -0.43363 0.00000 0.69852 0.45618 -0.48232
64 5PY 0.80144 0.00000 0.72678 0.15025 0.38693
65 5PZ 0.00000 -0.19602 0.00000 0.00000 0.00000
66 6D 0 -0.27100 0.00000 -0.47816 -0.35793 0.01528
67 6D+1 0.00000 0.32019 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.65816 0.00000 0.00000 0.00000
69 6D+2 -0.16773 0.00000 -0.00221 0.35803 -0.52036
70 6D-2 -0.20092 0.00000 0.34532 -0.26368 0.06618
71 6 H 1S 0.04951 0.00000 0.35502 0.98373 0.99538
72 2S 0.09893 0.00000 -0.00946 0.35561 0.23551
73 3PX -0.01870 0.00000 0.34656 0.94192 0.73151
74 3PY -0.13350 0.00000 -0.03263 -0.23879 -0.26719
75 3PZ 0.00000 0.24884 0.00000 0.00000 0.00000
76 7 H 1S -0.10387 0.00000 0.85440 -0.24399 0.88963
77 2S -0.14299 0.00000 0.34301 0.06135 0.21017
78 3PX 0.07372 0.00000 0.16172 0.03876 -0.13462
79 3PY 0.05428 0.00000 -0.75168 0.16877 -0.69180
80 3PZ 0.00000 -0.39231 0.00000 0.00000 0.00000
81 8 H 1S -0.59421 0.00000 1.07299 -0.20159 -0.26410
82 2S -0.11008 0.00000 0.40038 -0.11072 -0.13101
83 3PX 0.43274 0.00000 -0.92322 0.07272 0.23647
84 3PY 0.72821 0.00000 -0.27483 0.22816 0.05558
85 3PZ 0.00000 0.19388 0.00000 0.00000 0.00000
86 9 H 1S 0.15554 0.00000 0.52088 -0.12927 -1.09734
87 2S -0.02856 0.00000 0.10828 0.03637 -0.35811
88 3PX 0.38062 0.00000 -0.11043 -0.04415 0.42948
89 3PY 0.47731 0.00000 0.58636 -0.20764 -0.78344
90 3PZ 0.00000 -0.07396 0.00000 0.00000 0.00000
86 87 88 89 90
V V V V V
Eigenvalues -- 3.05682 3.13328 3.20775 3.52899 3.79953
1 1 C 1S -0.00322 0.00733 0.00397 0.00624 0.02491
2 2S -0.00901 -0.82599 -0.18284 -0.32352 -0.14811
3 3S -0.43295 -1.17350 -0.80013 -0.70029 -1.05892
4 4PX 0.38067 -0.55276 0.02392 0.12992 0.22531
5 4PY 0.43995 0.39106 0.55723 -0.25371 -0.04028
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.09675 -0.18306 -0.05031 -0.04632 -0.03185
8 5PY 0.23869 0.44137 0.47324 -0.05106 -0.30925
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.09826 0.19393 0.10280 0.20812 0.31136
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 -0.19611 0.10012 0.72998 -0.76998 -0.71622
14 6D-2 0.02931 -0.43239 0.69468 0.59771 0.50627
15 2 C 1S -0.02846 0.01614 0.03191 -0.03748 0.03649
16 2S 0.46962 0.36288 -0.12440 0.10932 -0.25944
17 3S 2.97689 -0.10731 -1.02358 0.75525 -1.90243
18 4PX 0.12256 -0.43009 0.24877 0.29040 -0.24328
19 4PY -0.17795 -0.11224 -0.38130 0.28349 -0.06431
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -1.32522 -0.02766 0.82506 0.45747 0.08746
22 5PY -0.30146 0.03535 -0.09237 -0.41532 0.05946
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.48345 0.10328 0.15827 -0.34047 0.47131
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.34137 0.17508 -0.24309 0.78803 -0.96593
28 6D-2 0.81937 -0.31558 0.54765 0.71507 -0.83838
29 3 C 1S 0.01651 0.02291 -0.03313 0.00817 -0.03842
30 2S -0.76344 0.17291 0.05347 -0.27277 0.10702
31 3S -2.92456 -0.38598 1.33395 -1.00354 1.36171
32 4PX 0.03218 -0.23455 -0.57137 -0.21479 0.04903
33 4PY -0.26459 0.33307 -0.08094 0.31805 -0.15480
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.86341 -0.07292 -0.87222 -0.62647 -0.02771
36 5PY -0.93375 -0.25908 0.30685 -0.00971 0.45930
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.42742 0.20776 -0.11220 0.28686 -0.35426
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.55386 0.50265 0.65059 0.61980 -0.59562
42 6D-2 -0.13133 -0.04552 0.03846 1.26145 -0.68436
43 4 N 1S 0.04482 -0.01867 -0.03193 -0.03033 -0.05222
44 2S 0.90471 -0.04840 -0.39466 -0.22578 -0.07659
45 3S -2.06151 0.66835 1.31391 1.14349 2.07254
46 4PX 0.14553 -0.25700 0.35490 0.10509 -0.00819
47 4PY -0.12955 0.07154 0.15662 0.21615 0.37983
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.36457 -0.30049 0.39208 0.37954 -0.10614
50 5PY 0.88542 -0.15268 -0.36934 -0.07543 0.43634
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.31250 -0.18704 -0.23556 -0.24489 -0.50151
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.34860 0.00563 0.14436 -0.27143 -1.39259
56 6D-2 -0.42020 0.83569 -0.88571 0.31315 -0.06662
57 5 N 1S -0.06468 -0.04177 0.01876 -0.00344 -0.00482
58 2S -1.00340 -0.59964 0.38555 -0.18712 0.01161
59 3S 2.81365 1.59282 -0.56129 -0.03069 -0.08957
60 4PX -0.08564 -0.13547 -0.25310 0.02896 0.14309
61 4PY -0.05175 -0.01313 0.36399 0.05234 -0.05634
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.83725 -0.46339 -1.05024 0.06303 0.10343
64 5PY 0.51808 0.97249 0.57848 0.42523 0.02352
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.51500 -0.36421 0.08618 -0.02112 -0.05977
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.12361 -0.64523 -1.01118 -0.31394 -0.11331
70 6D-2 -0.20107 -0.54167 -0.18569 0.95455 0.09089
71 6 H 1S 0.25500 -0.12348 0.01101 0.80152 0.83895
72 2S 0.12321 -0.03464 0.00089 0.10849 0.20810
73 3PX 0.11921 -0.18234 0.12632 0.50257 0.44510
74 3PY -0.29312 -0.15087 0.37702 -0.12799 -0.21169
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S -0.15461 -0.15844 -0.11652 -0.43926 -1.52343
77 2S -0.17197 -0.07292 -0.00441 -0.00911 -0.18743
78 3PX 0.21724 -0.24481 0.29599 -0.25950 0.02163
79 3PY 0.12222 0.15335 0.10693 0.29605 0.94684
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S -0.57317 0.21080 -0.07654 -1.00844 1.21017
82 2S 0.12931 0.11884 -0.15188 -0.21956 0.21738
83 3PX 0.67633 -0.26057 0.03016 0.57247 -0.63881
84 3PY -0.20350 0.05617 -0.16690 0.25149 -0.30790
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.39458 0.33134 0.20061 1.22102 -0.76286
87 2S -0.12077 0.08817 0.16138 0.25709 0.00993
88 3PX -0.49204 -0.39119 -0.19163 -0.30629 0.34074
89 3PY 0.16399 0.17238 0.03008 0.66594 -0.35580
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169
1 1 C 1S 0.00007 0.00012 0.99722 0.00053 0.00018
2 2S 0.00011 0.00013 0.01773 0.00011 0.00007
3 3S 0.00270 0.00277 -0.00188 0.00253 0.00230
4 4PX 0.00010 0.00001 0.00066 0.00015 0.00015
5 4PY 0.00012 0.00006 0.00047 0.00002 -0.00005
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00185 0.00146 0.00209 0.00248 0.00242
8 5PY 0.00008 -0.00119 -0.00042 -0.00143 -0.00050
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00006 0.00024 -0.00098 -0.00021 -0.00012
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 -0.00007 0.00048 0.00033 0.00016 -0.00007
14 6D-2 -0.00027 0.00035 -0.00024 0.00005 0.00004
15 2 C 1S 0.00006 0.00001 -0.00053 0.99661 -0.03463
16 2S 0.00007 -0.00001 0.00015 0.01806 -0.00085
17 3S 0.00388 -0.00230 0.00109 -0.00393 0.00185
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O O O O O
Eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607
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O O O O O
Eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519
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O O O V V
Eigenvalues -- -0.43065 -0.39305 -0.31668 0.17237 0.18376
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V V V V V
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V V V V V
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V V V V V
Eigenvalues -- 0.67719 0.68158 0.71618 0.72735 0.76762
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V V V V V
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V V V V V
Eigenvalues -- 0.95612 1.00441 1.04337 1.07812 1.09908
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V V V V V
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V V V V V
Eigenvalues -- 1.32112 1.32551 1.36160 1.41259 1.45507
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54 6D-1 -0.01985 0.00000 0.05408 0.00000 0.00000
55 6D+2 0.00000 0.00968 0.00000 -0.00312 0.14784
56 6D-2 0.00000 0.01321 0.00000 0.00989 0.00409
57 5 N 1S 0.00000 -0.01027 0.00000 0.00361 0.01956
58 2S 0.00000 0.17914 0.00000 0.01613 -0.01928
59 3S 0.00000 0.33979 0.00000 -0.26835 -0.84060
60 4PX 0.00000 0.37584 0.00000 -0.42546 0.12574
61 4PY 0.00000 0.11624 0.00000 0.29322 -0.17079
62 4PZ 0.01630 0.00000 0.07705 0.00000 0.00000
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68 6D-1 -0.03869 0.00000 -0.10349 0.00000 0.00000
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70 6D-2 0.00000 -0.00608 0.00000 -0.00594 -0.06664
71 6 H 1S 0.00000 -0.50918 0.00000 -0.54460 0.48483
72 2S 0.00000 -0.64786 0.00000 -0.68303 0.42796
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74 3PY 0.00000 0.01600 0.00000 -0.04668 -0.09815
75 3PZ -0.22896 0.00000 0.35362 0.00000 0.00000
76 7 H 1S 0.00000 0.07486 0.00000 -0.02144 -1.06570
77 2S 0.00000 0.04439 0.00000 0.01342 -0.60097
78 3PX 0.00000 0.28367 0.00000 0.05861 -0.00926
79 3PY 0.00000 -0.02642 0.00000 0.05966 0.14960
80 3PZ -0.06860 0.00000 0.07331 0.00000 0.00000
81 8 H 1S 0.00000 0.66407 0.00000 0.03858 0.42823
82 2S 0.00000 0.74222 0.00000 -0.04557 0.27464
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V V V V V
Eigenvalues -- 1.47557 1.56120 1.68640 1.74395 1.78220
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12 6D-1 0.48246 0.00000 0.00000 0.00000 0.00000
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14 6D-2 0.00000 -0.21815 -0.21583 0.04491 0.39685
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16 2S 0.00000 0.18128 0.24577 0.11620 0.22247
17 3S 0.00000 -0.70278 -2.80898 1.76414 0.58581
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19 4PY 0.00000 -0.08832 -0.21542 -0.02702 -0.27064
20 4PZ -0.04645 0.00000 0.00000 0.00000 0.00000
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23 5PZ 0.29868 0.00000 0.00000 0.00000 0.00000
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25 6D+1 -0.17403 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.18936 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.27313 -0.14175 0.32863 -0.04889
28 6D-2 0.00000 0.18072 0.26510 -0.18666 0.01226
29 3 C 1S 0.00000 -0.02139 0.00459 0.00884 0.02341
30 2S 0.00000 -0.34606 0.00805 0.47068 0.11363
31 3S 0.00000 0.72282 1.15985 -0.70405 -0.92121
32 4PX 0.00000 0.27196 0.15303 0.02967 -0.03447
33 4PY 0.00000 -0.12514 0.13676 0.24063 -0.06340
34 4PZ -0.02717 0.00000 0.00000 0.00000 0.00000
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39 6D+1 0.45038 0.00000 0.00000 0.00000 0.00000
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42 6D-2 0.00000 -0.30918 0.02060 -0.08853 -0.11480
43 4 N 1S 0.00000 -0.02398 -0.08769 0.02479 0.02751
44 2S 0.00000 -0.84390 -0.80799 0.10196 0.11799
45 3S 0.00000 2.32150 4.87857 -1.08023 -1.15453
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48 4PZ -0.15942 0.00000 0.00000 0.00000 0.00000
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50 5PY 0.00000 0.30978 -1.66566 0.12646 -0.18065
51 5PZ 0.28489 0.00000 0.00000 0.00000 0.00000
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53 6D+1 -0.08075 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.13415 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00000 -0.10760 -0.05089 0.00488 0.03139
56 6D-2 0.00000 -0.00585 0.00168 -0.03427 0.03493
57 5 N 1S 0.00000 -0.02936 -0.03121 0.01521 -0.03565
58 2S 0.00000 -0.25994 -0.47924 -0.32531 -0.30756
59 3S 0.00000 1.16717 2.17084 0.18359 2.18366
60 4PX 0.00000 -0.08221 0.18322 -0.10163 -0.07394
61 4PY 0.00000 -0.12051 0.10946 -0.13923 0.44408
62 4PZ 0.16963 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.33810 0.07799 0.13540 -0.14962
64 5PY 0.00000 0.59045 0.68048 0.30891 0.45584
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66 6D 0 0.00000 -0.02279 0.11528 0.03469 0.07815
67 6D+1 -0.12337 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.16645 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 -0.06294 -0.03229 0.03632 0.02672
70 6D-2 0.00000 0.12895 -0.01240 -0.07258 0.05566
71 6 H 1S 0.00000 -0.55464 0.17462 0.20351 0.02819
72 2S 0.00000 -0.12497 -0.34315 0.05896 -0.10212
73 3PX 0.00000 0.07504 0.08566 0.01641 -0.27361
74 3PY 0.00000 -0.17151 0.14833 0.29924 -0.68012
75 3PZ 0.06528 0.00000 0.00000 0.00000 0.00000
76 7 H 1S 0.00000 -0.61493 -0.03415 0.10138 0.26327
77 2S 0.00000 -0.29310 0.11075 -0.03523 -0.06247
78 3PX 0.00000 0.03351 0.00054 0.02564 -0.09908
79 3PY 0.00000 0.00711 0.26803 -0.06797 -0.07151
80 3PZ -0.38902 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 -0.37315 0.01559 -0.19363 0.05815
82 2S 0.00000 0.09662 -0.43459 0.06277 0.03027
83 3PX 0.00000 -0.06117 -0.06595 0.21237 0.06311
84 3PY 0.00000 -0.18237 -0.02112 -0.54018 0.01908
85 3PZ -0.26563 0.00000 0.00000 0.00000 0.00000
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87 2S 0.00000 0.07943 0.11034 -0.32130 -0.16764
88 3PX 0.00000 -0.07804 0.05044 0.45668 0.23263
89 3PY 0.00000 0.09702 0.00575 0.31326 0.18671
90 3PZ 0.19939 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 1.80594 1.82250 1.87114 1.91045 1.95436
1 1 C 1S 0.00000 0.00269 -0.01022 0.00000 0.01837
2 2S 0.00000 -0.07282 -0.07355 0.00000 0.09301
3 3S 0.00000 0.42357 -0.50426 0.00000 -0.10104
4 4PX 0.00000 -0.13335 -0.05654 0.00000 0.09412
5 4PY 0.00000 -0.33250 -0.14388 0.00000 0.05214
6 4PZ -0.07802 0.00000 0.00000 -0.15877 0.00000
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8 5PY 0.00000 -0.26774 -0.22599 0.00000 0.75158
9 5PZ -0.39275 0.00000 0.00000 -0.30835 0.00000
10 6D 0 0.00000 0.17212 -0.18618 0.00000 0.08796
11 6D+1 -0.22672 0.00000 0.00000 0.31844 0.00000
12 6D-1 -0.22128 0.00000 0.00000 -0.09586 0.00000
13 6D+2 0.00000 -0.23035 -0.19284 0.00000 0.15962
14 6D-2 0.00000 -0.26235 -0.00584 0.00000 -0.17128
15 2 C 1S 0.00000 0.04794 0.01185 0.00000 -0.01691
16 2S 0.00000 0.52512 0.23977 0.00000 -0.05623
17 3S 0.00000 -4.64459 -1.80000 0.00000 -1.52211
18 4PX 0.00000 -0.03239 0.04926 0.00000 0.20124
19 4PY 0.00000 -0.01017 -0.15542 0.00000 -0.24297
20 4PZ -0.21681 0.00000 0.00000 -0.12192 0.00000
21 5PX 0.00000 2.92226 2.42750 0.00000 0.44456
22 5PY 0.00000 2.18145 -0.47319 0.00000 -0.58992
23 5PZ -0.79671 0.00000 0.00000 0.02100 0.00000
24 6D 0 0.00000 0.17034 0.15059 0.00000 -0.11651
25 6D+1 0.23851 0.00000 0.00000 -0.25671 0.00000
26 6D-1 0.15481 0.00000 0.00000 -0.28204 0.00000
27 6D+2 0.00000 -0.03466 -0.17112 0.00000 -0.40127
28 6D-2 0.00000 -0.23364 0.18854 0.00000 -0.16624
29 3 C 1S 0.00000 -0.03524 -0.03254 0.00000 -0.02529
30 2S 0.00000 -0.16450 -0.45605 0.00000 -0.37921
31 3S 0.00000 5.77868 2.41671 0.00000 0.96115
32 4PX 0.00000 -0.09304 -0.14972 0.00000 -0.18378
33 4PY 0.00000 0.15763 -0.16272 0.00000 -0.26289
34 4PZ 0.09383 0.00000 0.00000 -0.20497 0.00000
35 5PX 0.00000 -1.24715 -2.47023 0.00000 -0.97872
36 5PY 0.00000 2.39495 0.91973 0.00000 0.68043
37 5PZ 0.55053 0.00000 0.00000 -0.29621 0.00000
38 6D 0 0.00000 -0.03490 -0.40974 0.00000 -0.10191
39 6D+1 0.28844 0.00000 0.00000 -0.12478 0.00000
40 6D-1 0.38870 0.00000 0.00000 0.22634 0.00000
41 6D+2 0.00000 0.13642 0.30520 0.00000 0.23256
42 6D-2 0.00000 -0.14820 -0.07875 0.00000 -0.01569
43 4 N 1S 0.00000 -0.02115 -0.04269 0.00000 -0.02031
44 2S 0.00000 -0.38900 -0.65534 0.00000 -0.37978
45 3S 0.00000 1.79609 2.98514 0.00000 1.55176
46 4PX 0.00000 -0.09258 0.25669 0.00000 -0.49012
47 4PY 0.00000 0.16037 0.11117 0.00000 0.11989
48 4PZ -0.09599 0.00000 0.00000 -0.09275 0.00000
49 5PX 0.00000 -0.04865 0.07904 0.00000 1.62132
50 5PY 0.00000 -1.54902 -0.73442 0.00000 -0.73175
51 5PZ 0.98130 0.00000 0.00000 0.10086 0.00000
52 6D 0 0.00000 0.08525 0.10050 0.00000 0.05279
53 6D+1 0.08062 0.00000 0.00000 -0.05968 0.00000
54 6D-1 -0.10133 0.00000 0.00000 -0.14591 0.00000
55 6D+2 0.00000 0.03456 -0.05115 0.00000 -0.00704
56 6D-2 0.00000 -0.06104 0.00026 0.00000 0.01661
57 5 N 1S 0.00000 0.04993 0.04449 0.00000 0.01134
58 2S 0.00000 1.44249 0.29794 0.00000 0.03028
59 3S 0.00000 -4.22099 -2.68483 0.00000 -0.29161
60 4PX 0.00000 -0.00403 -0.28784 0.00000 -0.33109
61 4PY 0.00000 -0.04948 -0.19699 0.00000 0.07050
62 4PZ 0.02247 0.00000 0.00000 -0.16167 0.00000
63 5PX 0.00000 -1.20039 -0.70155 0.00000 -0.12889
64 5PY 0.00000 -0.84362 0.13570 0.00000 0.11574
65 5PZ -0.00899 0.00000 0.00000 0.33516 0.00000
66 6D 0 0.00000 -0.19681 -0.07178 0.00000 -0.04066
67 6D+1 -0.12640 0.00000 0.00000 0.08877 0.00000
68 6D-1 0.06667 0.00000 0.00000 0.13327 0.00000
69 6D+2 0.00000 -0.03599 0.02930 0.00000 -0.04272
70 6D-2 0.00000 0.12824 -0.11108 0.00000 0.08512
71 6 H 1S 0.00000 0.07003 0.06048 0.00000 -0.43216
72 2S 0.00000 0.06848 -0.06010 0.00000 -0.43688
73 3PX 0.00000 -0.16295 -0.01854 0.00000 0.25478
74 3PY 0.00000 -0.33935 -0.00553 0.00000 0.03609
75 3PZ 0.19331 0.00000 0.00000 0.70141 0.00000
76 7 H 1S 0.00000 0.42804 -0.15178 0.00000 0.07966
77 2S 0.00000 0.13211 0.13772 0.00000 0.09770
78 3PX 0.00000 0.15650 0.20199 0.00000 -0.70418
79 3PY 0.00000 0.13537 0.16583 0.00000 0.09890
80 3PZ -0.65974 0.00000 0.00000 0.16882 0.00000
81 8 H 1S 0.00000 -0.16791 -0.25504 0.00000 0.32296
82 2S 0.00000 -0.98239 -0.55616 0.00000 -0.03574
83 3PX 0.00000 0.04097 -0.21329 0.00000 0.24074
84 3PY 0.00000 -0.31544 0.43067 0.00000 0.01343
85 3PZ 0.48981 0.00000 0.00000 0.47771 0.00000
86 9 H 1S 0.00000 -0.06720 0.14316 0.00000 0.16564
87 2S 0.00000 0.54784 0.49786 0.00000 0.25975
88 3PX 0.00000 -0.11238 0.48952 0.00000 0.17959
89 3PY 0.00000 -0.17108 0.29709 0.00000 -0.02157
90 3PZ -0.32673 0.00000 0.00000 0.68440 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 1.95966 2.05780 2.07629 2.10144 2.14156
1 1 C 1S 0.00000 -0.00291 0.00000 0.00484 0.06971
2 2S 0.00000 0.15304 0.00000 0.32266 0.56851
3 3S 0.00000 2.62864 0.00000 0.48203 -2.63646
4 4PX 0.00000 0.21692 0.00000 -0.09882 -0.21079
5 4PY 0.00000 -0.02605 0.00000 0.10985 -0.18651
6 4PZ 0.06451 0.00000 -0.16806 0.00000 0.00000
7 5PX 0.00000 1.80111 0.00000 -0.16291 -1.68482
8 5PY 0.00000 -0.96754 0.00000 0.62769 0.09526
9 5PZ 0.25739 0.00000 -0.12952 0.00000 0.00000
10 6D 0 0.00000 -0.02140 0.00000 0.00204 0.65036
11 6D+1 0.20348 0.00000 0.65819 0.00000 0.00000
12 6D-1 0.43850 0.00000 -0.07162 0.00000 0.00000
13 6D+2 0.00000 0.16329 0.00000 -0.39877 -0.08754
14 6D-2 0.00000 -0.22867 0.00000 0.39860 -0.19578
15 2 C 1S 0.00000 0.02844 0.00000 -0.01478 -0.05818
16 2S 0.00000 0.59622 0.00000 -0.44799 -0.21560
17 3S 0.00000 1.65870 0.00000 -1.18082 3.47050
18 4PX 0.00000 -0.17176 0.00000 0.19684 0.01396
19 4PY 0.00000 -0.38122 0.00000 -0.39040 -0.04208
20 4PZ -0.18219 0.00000 0.09914 0.00000 0.00000
21 5PX 0.00000 -0.34577 0.00000 0.35367 -2.26475
22 5PY 0.00000 -1.46368 0.00000 -0.26024 -0.66643
23 5PZ -0.07031 0.00000 0.05176 0.00000 0.00000
24 6D 0 0.00000 0.24393 0.00000 -0.15864 -0.41568
25 6D+1 -0.43828 0.00000 0.35453 0.00000 0.00000
26 6D-1 0.64097 0.00000 0.36678 0.00000 0.00000
27 6D+2 0.00000 0.01889 0.00000 -0.09483 -0.02632
28 6D-2 0.00000 0.31260 0.00000 0.26030 -0.35116
29 3 C 1S 0.00000 0.05257 0.00000 -0.01435 -0.02233
30 2S 0.00000 0.39673 0.00000 -0.64356 -0.27655
31 3S 0.00000 -2.18404 0.00000 0.83058 -1.87318
32 4PX 0.00000 -0.28308 0.00000 -0.02205 -0.25772
33 4PY 0.00000 -0.05705 0.00000 -0.07584 -0.13967
34 4PZ 0.12932 0.00000 0.18467 0.00000 0.00000
35 5PX 0.00000 -0.38526 0.00000 -0.29318 0.04373
36 5PY 0.00000 -1.61613 0.00000 0.53489 -0.89260
37 5PZ 0.19994 0.00000 0.03078 0.00000 0.00000
38 6D 0 0.00000 0.35602 0.00000 -0.04404 -0.21725
39 6D+1 0.40316 0.00000 0.37035 0.00000 0.00000
40 6D-1 0.42701 0.00000 -0.15374 0.00000 0.00000
41 6D+2 0.00000 0.07831 0.00000 -0.21217 0.25665
42 6D-2 0.00000 -0.35960 0.00000 -0.34030 -0.39839
43 4 N 1S 0.00000 0.01086 0.00000 -0.00903 -0.00049
44 2S 0.00000 0.90266 0.00000 0.01600 0.32549
45 3S 0.00000 -1.74320 0.00000 0.31632 -0.29796
46 4PX 0.00000 0.03159 0.00000 0.09863 -0.36069
47 4PY 0.00000 -0.52101 0.00000 0.17361 -0.10466
48 4PZ -0.11197 0.00000 -0.07546 0.00000 0.00000
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50 5PY 0.00000 2.13369 0.00000 -0.61614 0.52680
51 5PZ -0.62664 0.00000 -0.10486 0.00000 0.00000
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53 6D+1 0.09994 0.00000 0.00120 0.00000 0.00000
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56 6D-2 0.00000 -0.02817 0.00000 -0.01781 0.07595
57 5 N 1S 0.00000 0.03009 0.00000 -0.00072 -0.00692
58 2S 0.00000 0.85795 0.00000 0.16980 -0.51910
59 3S 0.00000 -2.51401 0.00000 -0.24867 1.66260
60 4PX 0.00000 0.07135 0.00000 0.30463 -0.27807
61 4PY 0.00000 -0.15661 0.00000 -0.06432 -0.06588
62 4PZ 0.19297 0.00000 -0.05697 0.00000 0.00000
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64 5PY 0.00000 -0.47690 0.00000 -0.13159 0.56569
65 5PZ -0.06468 0.00000 0.15835 0.00000 0.00000
66 6D 0 0.00000 -0.07628 0.00000 -0.06637 0.14529
67 6D+1 -0.13610 0.00000 0.04200 0.00000 0.00000
68 6D-1 -0.06091 0.00000 0.14640 0.00000 0.00000
69 6D+2 0.00000 -0.01110 0.00000 0.02515 -0.12795
70 6D-2 0.00000 0.15231 0.00000 -0.04585 0.24435
71 6 H 1S 0.00000 0.02708 0.00000 0.06657 0.03197
72 2S 0.00000 0.61271 0.00000 -0.38537 -0.45446
73 3PX 0.00000 0.09480 0.00000 -0.34353 -0.17348
74 3PY 0.00000 0.14305 0.00000 0.13812 0.06228
75 3PZ -0.14918 0.00000 0.75862 0.00000 0.00000
76 7 H 1S 0.00000 -0.59213 0.00000 0.22909 -0.16123
77 2S 0.00000 -0.18854 0.00000 0.03305 -0.11095
78 3PX 0.00000 -0.24303 0.00000 -0.59309 0.47985
79 3PY 0.00000 -0.13442 0.00000 0.24809 0.14289
80 3PZ 0.54360 0.00000 0.16411 0.00000 0.00000
81 8 H 1S 0.00000 -0.01450 0.00000 0.02536 0.12756
82 2S 0.00000 0.25151 0.00000 0.08772 0.58841
83 3PX 0.00000 -0.05388 0.00000 -0.18644 0.08286
84 3PY 0.00000 0.24470 0.00000 -0.13587 0.31303
85 3PZ 0.38370 0.00000 -0.51025 0.00000 0.00000
86 9 H 1S 0.00000 -0.07423 0.00000 -0.11242 -0.14611
87 2S 0.00000 -0.27194 0.00000 0.27459 0.00988
88 3PX 0.00000 0.08284 0.00000 -0.18495 -0.21097
89 3PY 0.00000 0.26843 0.00000 0.26352 0.12129
90 3PZ -0.07049 0.00000 -0.44876 0.00000 0.00000
71 72 73 74 75
V V V V V
Eigenvalues -- 2.17486 2.21205 2.25850 2.40853 2.41547
1 1 C 1S -0.07816 0.00000 0.03035 -0.04387 0.00000
2 2S -0.77628 0.00000 0.30265 0.28581 0.00000
3 3S 1.21011 0.00000 -0.05058 1.93692 0.00000
4 4PX -0.07922 0.00000 0.04162 -0.04312 0.00000
5 4PY -0.26220 0.00000 0.16919 0.12633 0.00000
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31 3S -0.43479 0.00000 5.13983 -0.86560 0.00000
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57 5 N 1S -0.01202 0.00000 0.01192 0.00366 0.00000
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61 4PY -0.37739 0.00000 0.15529 -0.07996 0.00000
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70 6D-2 0.20250 0.00000 -0.07274 0.10141 0.00000
71 6 H 1S 0.01003 0.00000 -0.03283 -0.21181 0.00000
72 2S 0.36525 0.00000 -0.08506 -0.12918 0.00000
73 3PX 0.16408 0.00000 -0.07716 -0.31099 0.00000
74 3PY -0.04971 0.00000 0.02380 0.25583 0.00000
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76 7 H 1S 0.31560 0.00000 -0.17338 0.05309 0.00000
77 2S -0.01953 0.00000 -0.11446 0.19866 0.00000
78 3PX 0.13080 0.00000 -0.20368 -0.20679 0.00000
79 3PY 0.33773 0.00000 -0.17862 -0.37082 0.00000
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81 8 H 1S 0.12456 0.00000 0.13998 -0.05446 0.00000
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90 3PZ 0.00000 0.60805 0.00000 0.00000 -0.01443
76 77 78 79 80
V V V V V
Eigenvalues -- 2.47534 2.58093 2.60880 2.65712 2.75031
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8 5PY -0.40705 1.24805 -0.42880 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.16524 -0.09218
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12 6D-1 0.00000 0.00000 0.00000 0.45554 -0.34277
13 6D+2 -0.14692 -0.47323 0.73437 0.00000 0.00000
14 6D-2 -0.33548 -0.62228 0.32477 0.00000 0.00000
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16 2S -0.03130 -0.50961 0.19561 0.00000 0.00000
17 3S 0.58095 -1.71932 1.30877 0.00000 0.00000
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19 4PY -0.06818 -0.17593 0.18629 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.08048 -0.05441
21 5PX 0.31077 0.84688 -0.71169 0.00000 0.00000
22 5PY -0.10257 -0.85612 0.25704 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.13636 -0.02787
24 6D 0 -0.16272 0.44488 -0.00059 0.00000 0.00000
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26 6D-1 0.00000 0.00000 0.00000 -0.24040 0.32759
27 6D+2 -0.58955 0.24628 0.06744 0.00000 0.00000
28 6D-2 0.38513 0.30252 -0.04887 0.00000 0.00000
29 3 C 1S 0.00582 -0.01647 0.00202 0.00000 0.00000
30 2S -0.25990 0.44970 0.04125 0.00000 0.00000
31 3S -0.33689 1.09446 -0.80860 0.00000 0.00000
32 4PX -0.08569 0.23888 0.63560 0.00000 0.00000
33 4PY -0.28521 -0.20514 -0.42023 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 -0.12747 -0.02729
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41 6D+2 -0.18802 0.02176 -0.41839 0.00000 0.00000
42 6D-2 -0.06438 0.29950 -0.06932 0.00000 0.00000
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47 4PY -0.53786 -0.16766 0.19424 0.00000 0.00000
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50 5PY -1.49018 -0.36993 1.04618 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 -0.03659 0.11860
52 6D 0 -0.45528 -0.29351 0.03172 0.00000 0.00000
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54 6D-1 0.00000 0.00000 0.00000 0.38124 -0.66241
55 6D+2 -0.00037 0.16074 0.06469 0.00000 0.00000
56 6D-2 0.11997 -0.36631 0.11626 0.00000 0.00000
57 5 N 1S -0.00799 -0.00511 -0.04508 0.00000 0.00000
58 2S 0.08487 -0.62640 -0.13129 0.00000 0.00000
59 3S 0.16240 0.44056 1.64263 0.00000 0.00000
60 4PX 0.12429 0.06699 -0.06391 0.00000 0.00000
61 4PY -0.04065 -0.38686 0.29966 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.02428 -0.00389
63 5PX 0.07321 -0.90633 1.00032 0.00000 0.00000
64 5PY 0.13186 0.88799 0.40041 0.00000 0.00000
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67 6D+1 0.00000 0.00000 0.00000 0.41688 0.71409
68 6D-1 0.00000 0.00000 0.00000 0.78274 -0.09868
69 6D+2 0.02100 -0.12696 -0.00692 0.00000 0.00000
70 6D-2 -0.04275 0.17623 0.23884 0.00000 0.00000
71 6 H 1S -0.19589 -0.27283 -0.44904 0.00000 0.00000
72 2S -0.28959 -0.15263 -0.13083 0.00000 0.00000
73 3PX -0.42366 -0.46579 -0.38878 0.00000 0.00000
74 3PY 0.11808 -0.49100 0.64093 0.00000 0.00000
75 3PZ 0.00000 0.00000 0.00000 -0.12404 -0.20892
76 7 H 1S 0.45955 -0.03874 -0.45364 0.00000 0.00000
77 2S 0.61101 0.01186 -0.31915 0.00000 0.00000
78 3PX 0.13081 -0.18133 0.11993 0.00000 0.00000
79 3PY -0.72554 0.11932 0.34274 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 -0.18732 0.30780
81 8 H 1S -0.28042 0.13435 -0.07632 0.00000 0.00000
82 2S -0.33441 0.10809 0.07532 0.00000 0.00000
83 3PX 0.54600 -0.26130 0.10406 0.00000 0.00000
84 3PY -0.10485 0.04804 0.00133 0.00000 0.00000
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90 3PZ 0.00000 0.00000 0.00000 -0.36913 -0.01991
81 82 83 84 85
V V V V V
Eigenvalues -- 2.77541 2.78240 2.86126 2.92677 3.03505
1 1 C 1S -0.00102 0.00000 -0.01774 0.05185 0.01790
2 2S -0.06466 0.00000 -0.38928 -0.58918 -0.43319
3 3S -0.12525 0.00000 -1.03557 -2.35057 -0.81744
4 4PX 0.18929 0.00000 0.15555 0.38714 0.53943
5 4PY 0.51267 0.00000 0.16101 -0.35533 0.01967
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7 5PX 0.40768 0.00000 -0.39180 -0.48960 0.26939
8 5PY 0.66056 0.00000 0.18664 -0.20654 0.27188
9 5PZ 0.00000 0.12035 0.00000 0.00000 0.00000
10 6D 0 0.04975 0.00000 0.07722 0.73722 0.30552
11 6D+1 0.00000 0.35781 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.54940 0.00000 0.00000 0.00000
13 6D+2 0.11539 0.00000 -0.11911 -0.13876 -0.56694
14 6D-2 0.05843 0.00000 0.38202 0.18808 0.66330
15 2 C 1S -0.05554 0.00000 -0.00393 0.01553 -0.01760
16 2S -0.28054 0.00000 -0.71481 -0.16875 0.24505
17 3S 2.83233 0.00000 0.07895 -0.90206 0.24310
18 4PX 0.55590 0.00000 -0.59305 0.46248 0.05617
19 4PY 0.48440 0.00000 -0.20622 -0.24010 0.13679
20 4PZ 0.00000 0.07247 0.00000 0.00000 0.00000
21 5PX -0.47325 0.00000 -0.56802 0.51508 0.00206
22 5PY -1.00969 0.00000 -0.33299 -0.05555 0.32376
23 5PZ 0.00000 0.02605 0.00000 0.00000 0.00000
24 6D 0 -0.42525 0.00000 0.26956 0.11835 -0.18746
25 6D+1 0.00000 -0.46934 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.19163 0.00000 0.00000 0.00000
27 6D+2 0.56125 0.00000 -0.47689 0.27910 0.06326
28 6D-2 -0.57528 0.00000 -0.62681 0.18081 0.00871
29 3 C 1S 0.04911 0.00000 0.02070 0.00786 -0.04720
30 2S 0.50568 0.00000 -0.35995 -0.15837 0.33721
31 3S -2.24077 0.00000 -1.63860 -0.01010 1.56530
32 4PX 0.05378 0.00000 0.02614 0.50471 0.12256
33 4PY 0.39936 0.00000 0.39431 -0.00568 -0.66305
34 4PZ 0.00000 -0.03077 0.00000 0.00000 0.00000
35 5PX -0.44131 0.00000 0.30455 0.20168 -0.06831
36 5PY -1.18934 0.00000 -0.37245 0.30359 -0.20027
37 5PZ 0.00000 0.01400 0.00000 0.00000 0.00000
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40 6D-1 0.00000 -0.00626 0.00000 0.00000 0.00000
41 6D+2 -0.87976 0.00000 -0.28250 -0.08918 -0.10696
42 6D-2 0.23620 0.00000 0.37422 -0.20426 -0.64157
43 4 N 1S 0.02969 0.00000 0.01270 -0.07127 0.04178
44 2S 0.04786 0.00000 -0.50650 -0.62229 0.01586
45 3S -1.30058 0.00000 -0.30589 2.89368 -1.48007
46 4PX -0.29792 0.00000 -0.02650 -0.00589 0.09121
47 4PY 0.18992 0.00000 -0.37459 0.06356 -0.41147
48 4PZ 0.00000 -0.00405 0.00000 0.00000 0.00000
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50 5PY 0.71054 0.00000 -0.74312 -0.75577 -0.30345
51 5PZ 0.00000 -0.07151 0.00000 0.00000 0.00000
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53 6D+1 0.00000 -0.40489 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.77040 0.00000 0.00000 0.00000
55 6D+2 -0.09592 0.00000 0.24316 0.35983 0.21089
56 6D-2 -0.19470 0.00000 -0.20939 -0.08551 0.25468
57 5 N 1S -0.02939 0.00000 -0.04816 -0.03403 0.00317
58 2S 0.15565 0.00000 -0.57153 -0.17857 -0.06014
59 3S 1.02762 0.00000 2.16979 1.40476 -0.06787
60 4PX 0.42454 0.00000 0.07586 0.00670 0.05036
61 4PY 0.01875 0.00000 0.00448 0.18526 -0.05674
62 4PZ 0.00000 -0.02971 0.00000 0.00000 0.00000
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64 5PY 0.80144 0.00000 0.72678 0.15025 0.38693
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67 6D+1 0.00000 0.32019 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.65816 0.00000 0.00000 0.00000
69 6D+2 -0.16773 0.00000 -0.00221 0.35803 -0.52036
70 6D-2 -0.20092 0.00000 0.34532 -0.26368 0.06618
71 6 H 1S 0.04951 0.00000 0.35502 0.98373 0.99538
72 2S 0.09893 0.00000 -0.00946 0.35561 0.23551
73 3PX -0.01870 0.00000 0.34656 0.94192 0.73151
74 3PY -0.13350 0.00000 -0.03263 -0.23879 -0.26719
75 3PZ 0.00000 0.24884 0.00000 0.00000 0.00000
76 7 H 1S -0.10387 0.00000 0.85440 -0.24399 0.88963
77 2S -0.14299 0.00000 0.34301 0.06135 0.21017
78 3PX 0.07372 0.00000 0.16172 0.03876 -0.13462
79 3PY 0.05428 0.00000 -0.75168 0.16877 -0.69180
80 3PZ 0.00000 -0.39231 0.00000 0.00000 0.00000
81 8 H 1S -0.59421 0.00000 1.07299 -0.20159 -0.26410
82 2S -0.11008 0.00000 0.40038 -0.11072 -0.13101
83 3PX 0.43274 0.00000 -0.92322 0.07272 0.23647
84 3PY 0.72821 0.00000 -0.27483 0.22816 0.05558
85 3PZ 0.00000 0.19388 0.00000 0.00000 0.00000
86 9 H 1S 0.15554 0.00000 0.52088 -0.12927 -1.09734
87 2S -0.02856 0.00000 0.10828 0.03637 -0.35811
88 3PX 0.38062 0.00000 -0.11043 -0.04415 0.42948
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90 3PZ 0.00000 -0.07396 0.00000 0.00000 0.00000
86 87 88 89 90
V V V V V
Eigenvalues -- 3.05682 3.13328 3.20775 3.52899 3.79953
1 1 C 1S -0.00322 0.00733 0.00397 0.00624 0.02491
2 2S -0.00901 -0.82599 -0.18284 -0.32352 -0.14811
3 3S -0.43295 -1.17350 -0.80013 -0.70029 -1.05892
4 4PX 0.38067 -0.55276 0.02392 0.12992 0.22531
5 4PY 0.43995 0.39106 0.55723 -0.25371 -0.04028
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.09675 -0.18306 -0.05031 -0.04632 -0.03185
8 5PY 0.23869 0.44137 0.47324 -0.05106 -0.30925
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.09826 0.19393 0.10280 0.20812 0.31136
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 -0.19611 0.10012 0.72998 -0.76998 -0.71622
14 6D-2 0.02931 -0.43239 0.69468 0.59771 0.50627
15 2 C 1S -0.02846 0.01614 0.03191 -0.03748 0.03649
16 2S 0.46962 0.36288 -0.12440 0.10932 -0.25944
17 3S 2.97689 -0.10731 -1.02358 0.75525 -1.90243
18 4PX 0.12256 -0.43009 0.24877 0.29040 -0.24328
19 4PY -0.17795 -0.11224 -0.38130 0.28349 -0.06431
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -1.32522 -0.02766 0.82506 0.45747 0.08746
22 5PY -0.30146 0.03535 -0.09237 -0.41532 0.05946
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.48345 0.10328 0.15827 -0.34047 0.47131
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.34137 0.17508 -0.24309 0.78803 -0.96593
28 6D-2 0.81937 -0.31558 0.54765 0.71507 -0.83838
29 3 C 1S 0.01651 0.02291 -0.03313 0.00817 -0.03842
30 2S -0.76344 0.17291 0.05347 -0.27277 0.10702
31 3S -2.92456 -0.38598 1.33395 -1.00354 1.36171
32 4PX 0.03218 -0.23455 -0.57137 -0.21479 0.04903
33 4PY -0.26459 0.33307 -0.08094 0.31805 -0.15480
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.86341 -0.07292 -0.87222 -0.62647 -0.02771
36 5PY -0.93375 -0.25908 0.30685 -0.00971 0.45930
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39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.55386 0.50265 0.65059 0.61980 -0.59562
42 6D-2 -0.13133 -0.04552 0.03846 1.26145 -0.68436
43 4 N 1S 0.04482 -0.01867 -0.03193 -0.03033 -0.05222
44 2S 0.90471 -0.04840 -0.39466 -0.22578 -0.07659
45 3S -2.06151 0.66835 1.31391 1.14349 2.07254
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47 4PY -0.12955 0.07154 0.15662 0.21615 0.37983
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63 5PX 0.00095 0.01243 -0.03516 -0.04796 0.14601
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81 8 H 1S -0.00623 -0.00628 0.00020 -0.00030 0.00000
82 2S -0.00476 -0.00260 -0.00033 -0.00002 0.00000
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86 9 H 1S -0.00530 -0.00754 0.00059 -0.00035 0.00000
87 2S -0.00707 -0.00368 -0.00020 0.00001 0.00000
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76 77 78 79 80
76 7 H 1S 0.18950
77 2S 0.04300 0.01183
78 3PX 0.00022 0.00007 0.00020
79 3PY -0.02153 -0.00426 -0.00001 0.00265
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81 8 H 1S -0.00862 -0.00499 -0.00177 0.00023 0.00000
82 2S -0.00593 -0.00199 -0.00067 0.00057 0.00000
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86 9 H 1S -0.00864 -0.00534 0.00069 0.00021 0.00000
87 2S -0.00465 -0.00267 0.00031 0.00013 0.00000
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89 3PY -0.00030 -0.00024 0.00001 0.00000 0.00000
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81 82 83 84 85
81 8 H 1S 0.18872
82 2S 0.05894 0.02015
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86 9 H 1S -0.00442 -0.00223 -0.00047 0.00095 0.00000
87 2S -0.00299 -0.00103 -0.00009 0.00062 0.00000
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86 87 88 89 90
86 9 H 1S 0.19187
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89 3PY 0.01330 0.00396 -0.00054 0.00109
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026
Beta Density Matrix:
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1 1 C 1S 1.02998
2 2S -0.05689 0.15797
3 3S -0.04505 0.09130 0.06595
4 4PX 0.00323 -0.00063 -0.02299 0.18961
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14 6D-2 0.00015 -0.00155 0.00056 0.01220 0.01464
15 2 C 1S -0.00234 0.00547 0.00951 0.00749 -0.00111
16 2S 0.00501 -0.01133 -0.01413 -0.01836 0.00228
17 3S 0.00610 -0.01219 -0.00375 -0.02622 0.01659
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28 6D-2 -0.00023 0.00072 -0.00062 0.00185 0.00343
29 3 C 1S -0.00203 0.00439 0.01465 0.00485 -0.00427
30 2S 0.00451 -0.00905 -0.02563 -0.01203 0.01019
31 3S 0.00455 -0.01168 -0.01794 -0.01799 0.02089
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59 3S -0.00698 0.00076 -0.00428 0.00315 -0.03540
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69 6D+2 0.00380 -0.00854 -0.00568 -0.00590 0.01084
70 6D-2 0.00081 -0.00173 -0.00324 0.00450 0.00158
71 6 H 1S -0.04407 0.08690 0.06663 -0.15519 0.05839
72 2S -0.00585 0.01457 0.01414 -0.04986 0.02102
73 3PX -0.00529 0.00938 0.00704 -0.01047 0.00588
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76 7 H 1S 0.00748 -0.02097 -0.02363 -0.02114 -0.03145
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74 3PY 0.00001 0.00097 -0.00135 -0.00091 0.00035
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S -0.00034 -0.00271 0.00472 0.00932 0.00909
77 2S -0.00014 -0.00034 0.00005 -0.00066 0.00371
78 3PX -0.00032 0.00022 -0.00061 -0.00077 0.00084
79 3PY 0.00001 0.00019 -0.00038 -0.00133 -0.00068
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00196 -0.00227 0.00483 0.00932 0.01837
82 2S 0.00126 -0.00036 -0.00063 -0.00099 0.01769
83 3PX 0.00008 -0.00007 0.00004 -0.00055 0.00074
84 3PY -0.00001 0.00026 -0.00038 -0.00074 0.00007
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00132 0.00801 -0.01852 -0.02810 -0.01655
87 2S 0.00042 0.00340 -0.00589 -0.00914 -0.01220
88 3PX -0.00014 0.00089 -0.00118 -0.00061 -0.00374
89 3PY -0.00002 0.00025 -0.00054 -0.00053 -0.00281
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 4PY 0.26400
62 4PZ 0.00000 0.19878
63 5PX 0.06565 0.00000 0.09714
64 5PY 0.17480 0.00000 0.06729 0.12454
65 5PZ 0.00000 0.14839 0.00000 0.00000 0.11178
66 6D 0 -0.00921 0.00000 -0.00540 -0.00673 0.00000
67 6D+1 0.00000 0.00617 0.00000 0.00000 0.00439
68 6D-1 0.00000 0.01343 0.00000 0.00000 0.00996
69 6D+2 -0.01343 0.00000 0.00486 -0.00637 0.00000
70 6D-2 0.00397 0.00000 0.00581 0.00384 0.00000
71 6 H 1S -0.01305 0.00000 0.01758 0.00384 0.00000
72 2S -0.01525 0.00000 0.00419 -0.00563 0.00000
73 3PX -0.00220 0.00000 -0.00093 -0.00123 0.00000
74 3PY -0.00373 0.00000 -0.00048 -0.00245 0.00000
75 3PZ 0.00000 0.00485 0.00000 0.00000 0.00352
76 7 H 1S 0.02804 0.00000 0.00894 0.02244 0.00000
77 2S 0.01886 0.00000 0.00439 0.01308 0.00000
78 3PX 0.00137 0.00000 0.00081 0.00134 0.00000
79 3PY -0.00015 0.00000 -0.00044 -0.00058 0.00000
80 3PZ 0.00000 -0.00309 0.00000 0.00000 -0.00285
81 8 H 1S 0.00944 0.00000 0.01454 0.00911 0.00000
82 2S 0.00973 0.00000 0.01296 0.00889 0.00000
83 3PX -0.00029 0.00000 0.00022 -0.00026 0.00000
84 3PY -0.00010 0.00000 0.00013 -0.00003 0.00000
85 3PZ 0.00000 -0.00116 0.00000 0.00000 -0.00129
86 9 H 1S 0.01858 0.00000 -0.00105 0.01477 0.00000
87 2S 0.00726 0.00000 -0.00391 0.00450 0.00000
88 3PX -0.00082 0.00000 -0.00251 -0.00117 0.00000
89 3PY -0.00262 0.00000 -0.00182 -0.00178 0.00000
90 3PZ 0.00000 0.00277 0.00000 0.00000 0.00185
66 67 68 69 70
66 6D 0 0.00056
67 6D+1 0.00000 0.00055
68 6D-1 0.00000 0.00021 0.00106
69 6D+2 0.00009 0.00000 0.00000 0.00167
70 6D-2 -0.00027 0.00000 0.00000 0.00029 0.00070
71 6 H 1S -0.00100 0.00000 0.00000 0.00339 -0.00327
72 2S 0.00012 0.00000 0.00000 0.00183 -0.00098
73 3PX 0.00003 0.00000 0.00000 0.00004 -0.00040
74 3PY 0.00017 0.00000 0.00000 0.00017 0.00014
75 3PZ 0.00000 -0.00001 0.00046 0.00000 0.00000
76 7 H 1S -0.00063 0.00000 0.00000 -0.00006 0.00144
77 2S -0.00060 0.00000 0.00000 -0.00042 0.00077
78 3PX -0.00009 0.00000 0.00000 0.00007 -0.00008
79 3PY -0.00004 0.00000 0.00000 -0.00007 -0.00008
80 3PZ 0.00000 -0.00024 0.00000 0.00000 0.00000
81 8 H 1S 0.00002 0.00000 0.00000 -0.00082 0.00055
82 2S -0.00041 0.00000 0.00000 -0.00015 0.00066
83 3PX -0.00006 0.00000 0.00000 0.00012 0.00008
84 3PY -0.00001 0.00000 0.00000 -0.00003 -0.00009
85 3PZ 0.00000 0.00024 -0.00018 0.00000 0.00000
86 9 H 1S -0.00120 0.00000 0.00000 -0.00097 -0.00470
87 2S -0.00017 0.00000 0.00000 -0.00097 -0.00185
88 3PX 0.00021 0.00000 0.00000 -0.00021 0.00008
89 3PY 0.00005 0.00000 0.00000 0.00014 -0.00035
90 3PZ 0.00000 0.00036 0.00004 0.00000 0.00000
71 72 73 74 75
71 6 H 1S 0.19089
72 2S 0.05435 0.01680
73 3PX 0.01499 0.00403 0.00134
74 3PY -0.00492 -0.00120 -0.00038 0.00027
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023
76 7 H 1S -0.00650 -0.00473 -0.00022 -0.00234 0.00000
77 2S -0.00362 -0.00189 -0.00047 -0.00073 0.00000
78 3PX 0.00196 0.00071 0.00004 -0.00009 0.00000
79 3PY 0.00039 0.00045 -0.00009 0.00019 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013
81 8 H 1S -0.00623 -0.00628 0.00020 -0.00030 0.00000
82 2S -0.00476 -0.00260 -0.00033 -0.00002 0.00000
83 3PX -0.00003 0.00037 -0.00006 0.00004 0.00000
84 3PY 0.00002 0.00021 -0.00002 0.00005 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009
86 9 H 1S -0.00530 -0.00754 0.00059 -0.00035 0.00000
87 2S -0.00707 -0.00368 -0.00020 0.00001 0.00000
88 3PX -0.00028 0.00018 -0.00002 0.00003 0.00000
89 3PY 0.00022 -0.00031 0.00012 0.00001 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004
76 77 78 79 80
76 7 H 1S 0.18950
77 2S 0.04300 0.01183
78 3PX 0.00022 0.00007 0.00020
79 3PY -0.02153 -0.00426 -0.00001 0.00265
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056
81 8 H 1S -0.00862 -0.00499 -0.00177 0.00023 0.00000
82 2S -0.00593 -0.00199 -0.00067 0.00057 0.00000
83 3PX 0.00022 0.00042 0.00004 0.00009 0.00000
84 3PY -0.00241 -0.00077 0.00009 0.00020 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009
86 9 H 1S -0.00864 -0.00534 0.00069 0.00021 0.00000
87 2S -0.00465 -0.00267 0.00031 0.00013 0.00000
88 3PX 0.00024 0.00022 -0.00002 0.00000 0.00000
89 3PY -0.00030 -0.00024 0.00001 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011
81 82 83 84 85
81 8 H 1S 0.18872
82 2S 0.05894 0.02015
83 3PX -0.01464 -0.00418 0.00126
84 3PY -0.00530 -0.00144 0.00041 0.00029
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029
86 9 H 1S -0.00442 -0.00223 -0.00047 0.00095 0.00000
87 2S -0.00299 -0.00103 -0.00009 0.00062 0.00000
88 3PX -0.00107 -0.00056 0.00005 -0.00002 0.00000
89 3PY -0.00083 -0.00068 -0.00003 -0.00003 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021
86 87 88 89 90
86 9 H 1S 0.19187
87 2S 0.06107 0.02052
88 3PX -0.00817 -0.00245 0.00048
89 3PY 0.01330 0.00396 -0.00054 0.00109
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05997
2 2S -0.02345 0.31594
3 3S -0.01618 0.14616 0.13191
4 4PX 0.00000 0.00000 0.00000 0.37923
5 4PY 0.00000 0.00000 0.00000 0.00000 0.38994
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.05778 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04489
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00024 0.00001 0.00000
16 2S 0.00000 -0.00030 -0.00280 -0.00092 0.00000
17 3S 0.00015 -0.00241 -0.00188 -0.00542 0.00002
18 4PX 0.00001 -0.00091 -0.00517 -0.00233 0.00000
19 4PY 0.00000 0.00000 -0.00002 0.00000 -0.00013
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00054 -0.00573 -0.00743 -0.00785 -0.00003
22 5PY 0.00000 -0.00004 -0.00005 0.00000 -0.00039
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 -0.00001 -0.00010 0.00007 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00024 0.00026 0.00112 0.00001
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00014
29 3 C 1S 0.00000 0.00000 0.00043 0.00000 0.00000
30 2S 0.00000 -0.00031 -0.00575 -0.00062 -0.00039
31 3S 0.00013 -0.00262 -0.00976 -0.00331 -0.00282
32 4PX 0.00001 -0.00062 -0.00514 -0.00023 -0.00170
33 4PY 0.00000 -0.00044 -0.00372 -0.00071 0.00005
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00059 -0.00776 -0.00981 -0.00206 -0.00773
36 5PY 0.00033 -0.00442 -0.00858 -0.00094 -0.00029
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.00000 -0.00017 0.00015 0.00004
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00001 -0.00006 0.00004 -0.00013
42 6D-2 -0.00001 0.00062 0.00040 0.00065 0.00107
43 4 N 1S 0.00000 -0.00031 0.00046 -0.00125 -0.00076
44 2S -0.00019 0.00613 -0.00220 0.01925 0.01151
45 3S -0.00106 0.00416 -0.01112 0.02687 0.01471
46 4PX -0.00074 0.01788 0.00860 0.02866 0.02914
47 4PY -0.00036 0.00938 0.00492 0.02128 0.00502
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.00273 0.02170 0.01062 0.00891 0.02585
50 5PY -0.00176 0.01237 0.00547 0.01526 -0.00250
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.00007 0.00049 0.00004 0.00022 0.00014
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.00002 0.00024 0.00010 0.00019 0.00229
56 6D-2 -0.00023 0.00234 0.00052 0.00273 0.00031
57 5 N 1S 0.00000 -0.00041 0.00008 -0.00013 -0.00211
58 2S -0.00024 0.00628 0.00180 0.00188 0.02774
59 3S -0.00085 0.00053 -0.00471 0.00049 0.02019
60 4PX -0.00012 0.00201 0.00379 0.00051 0.00945
61 4PY -0.00171 0.04005 0.01269 0.00910 0.08158
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00007 -0.00139 0.00438 0.00125 0.00236
64 5PY -0.00608 0.05935 0.01817 0.00470 0.03664
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00012 0.00096 0.00006 0.00007 0.00125
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 -0.00033 0.00311 0.00074 0.00175 0.00366
70 6D-2 -0.00004 0.00037 0.00025 0.00119 0.00050
71 6 H 1S -0.00485 0.06060 0.06205 0.11674 0.01656
72 2S -0.00107 0.01394 0.02098 0.01948 0.00310
73 3PX -0.00105 0.00721 0.00323 0.00695 0.00250
74 3PY -0.00015 0.00107 0.00043 0.00193 0.00091
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S 0.00001 -0.00081 -0.00529 -0.00074 -0.00185
77 2S 0.00008 -0.00145 -0.00431 -0.00070 -0.00383
78 3PX 0.00000 0.00002 0.00006 0.00006 0.00011
79 3PY 0.00000 -0.00007 -0.00040 -0.00006 -0.00001
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 0.00000 0.00028 0.00001 0.00000
82 2S 0.00000 0.00016 0.00070 0.00046 0.00001
83 3PX 0.00000 0.00000 0.00002 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 0.00000 0.00040 0.00000 0.00001
87 2S 0.00000 0.00014 0.00107 0.00024 0.00036
88 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.32723
7 5PX 0.00000 0.04472
8 5PY 0.00000 0.00000 0.03164
9 5PZ 0.12829 0.00000 0.00000 0.18851
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00083
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 0.00090 0.00000 0.00000 0.00000
16 2S 0.00000 -0.00887 0.00002 0.00000 -0.00002
17 3S 0.00000 -0.00763 0.00002 0.00000 -0.00007
18 4PX 0.00000 -0.00879 -0.00002 0.00000 0.00005
19 4PY 0.00000 0.00000 0.00078 0.00000 0.00000
20 4PZ -0.00072 0.00000 0.00000 -0.01014 0.00000
21 5PX 0.00000 -0.00774 -0.00002 0.00000 -0.00006
22 5PY 0.00000 0.00002 0.00300 0.00000 0.00000
23 5PZ -0.01010 0.00000 0.00000 -0.04110 0.00000
24 6D 0 0.00000 -0.00010 0.00000 0.00000 0.00000
25 6D+1 0.00008 0.00000 0.00000 -0.00008 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
27 6D+2 0.00000 0.00050 0.00001 0.00000 0.00003
28 6D-2 0.00000 0.00000 -0.00033 0.00000 0.00000
29 3 C 1S 0.00000 0.00109 0.00031 0.00000 0.00000
30 2S 0.00000 -0.01136 -0.00380 0.00000 -0.00002
31 3S 0.00000 -0.01421 -0.00585 0.00000 -0.00010
32 4PX 0.00000 -0.00367 -0.00807 0.00000 0.00006
33 4PY 0.00000 -0.00308 -0.00014 0.00000 0.00011
34 4PZ -0.00047 0.00000 0.00000 -0.00657 0.00000
35 5PX 0.00000 -0.00202 -0.00727 0.00000 -0.00002
36 5PY 0.00000 -0.00345 0.00024 0.00000 0.00001
37 5PZ -0.00542 0.00000 0.00000 -0.02310 0.00000
38 6D 0 0.00000 -0.00006 -0.00004 0.00000 0.00001
39 6D+1 0.00044 0.00000 0.00000 0.00146 0.00000
40 6D-1 -0.00012 0.00000 0.00000 -0.00064 0.00000
41 6D+2 0.00000 -0.00002 -0.00042 0.00000 0.00001
42 6D-2 0.00000 0.00014 0.00010 0.00000 0.00002
43 4 N 1S 0.00000 0.00003 -0.00036 0.00000 -0.00014
44 2S 0.00000 0.00343 0.00327 0.00000 0.00115
45 3S 0.00000 0.00813 0.00139 0.00000 0.00064
46 4PX 0.00000 0.00116 0.00201 0.00000 0.00116
47 4PY 0.00000 0.00430 -0.00046 0.00000 0.00062
48 4PZ 0.01249 0.00000 0.00000 0.01370 0.00000
49 5PX 0.00000 -0.00540 0.00278 0.00000 0.00002
50 5PY 0.00000 0.00370 -0.00155 0.00000 0.00001
51 5PZ 0.02819 0.00000 0.00000 0.03246 0.00000
52 6D 0 0.00000 0.00001 -0.00001 0.00000 0.00004
53 6D+1 0.00248 0.00000 0.00000 0.00173 0.00000
54 6D-1 0.00058 0.00000 0.00000 0.00020 0.00000
55 6D+2 0.00000 0.00010 0.00041 0.00000 0.00000
56 6D-2 0.00000 0.00004 0.00001 0.00000 0.00002
57 5 N 1S 0.00000 -0.00005 -0.00129 0.00000 -0.00017
58 2S 0.00000 0.00163 0.01576 0.00000 0.00108
59 3S 0.00000 0.00151 0.01748 0.00000 0.00048
60 4PX 0.00000 -0.00838 0.00590 0.00000 0.00004
61 4PY 0.00000 0.00103 0.00314 0.00000 0.00098
62 4PZ 0.02186 0.00000 0.00000 0.03176 0.00000
63 5PX 0.00000 -0.01601 0.00710 0.00000 0.00000
64 5PY 0.00000 -0.00098 0.00010 0.00000 -0.00002
65 5PZ 0.04623 0.00000 0.00000 0.07553 0.00000
66 6D 0 0.00000 0.00001 0.00001 0.00000 0.00004
67 6D+1 0.00007 0.00000 0.00000 0.00010 0.00000
68 6D-1 0.00455 0.00000 0.00000 0.00247 0.00000
69 6D+2 0.00000 0.00042 -0.00032 0.00000 0.00000
70 6D-2 0.00000 0.00002 0.00005 0.00000 0.00000
71 6 H 1S 0.00000 0.05082 0.01216 0.00000 -0.00008
72 2S 0.00000 0.01479 0.00353 0.00000 -0.00004
73 3PX 0.00000 -0.00016 0.00043 0.00000 0.00002
74 3PY 0.00000 0.00026 0.00001 0.00000 0.00000
75 3PZ 0.00285 0.00000 0.00000 0.00267 0.00000
76 7 H 1S 0.00000 -0.00292 -0.00098 0.00000 -0.00005
77 2S 0.00000 -0.00125 -0.00186 0.00000 -0.00002
78 3PX 0.00000 0.00001 0.00000 0.00000 0.00001
79 3PY 0.00000 -0.00023 0.00010 0.00000 0.00000
80 3PZ 0.00003 0.00000 0.00000 0.00022 0.00000
81 8 H 1S 0.00000 0.00060 0.00010 0.00000 0.00000
82 2S 0.00000 0.00145 0.00018 0.00000 0.00000
83 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
86 9 H 1S 0.00000 0.00006 0.00058 0.00000 0.00000
87 2S 0.00000 0.00074 0.00135 0.00000 -0.00001
88 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000
89 3PY 0.00000 -0.00002 0.00002 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
11 12 13 14 15
11 6D+1 0.00176
12 6D-1 0.00000 0.00416
13 6D+2 0.00000 0.00000 0.00506
14 6D-2 0.00000 0.00000 0.00000 0.00791
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06116
16 2S 0.00000 0.00000 0.00028 0.00000 -0.02254
17 3S 0.00000 0.00000 0.00014 0.00000 -0.02021
18 4PX 0.00000 0.00000 0.00133 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00001 -0.00011 0.00000
20 4PZ 0.00010 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00060 -0.00001 0.00000
22 5PY 0.00000 0.00000 -0.00001 -0.00052 0.00000
23 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00005 0.00000 0.00000
25 6D+1 0.00009 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00020 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00008 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
30 2S 0.00000 0.00000 0.00010 0.00065 -0.00068
31 3S 0.00000 0.00000 0.00012 0.00050 -0.00077
32 4PX 0.00000 0.00000 0.00010 0.00190 -0.00045
33 4PY 0.00000 0.00000 0.00001 0.00029 -0.00271
34 4PZ 0.00001 0.00028 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 -0.00020 0.00027 0.00009
36 5PY 0.00000 0.00000 0.00000 0.00008 -0.00197
37 5PZ -0.00019 0.00095 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.00000 0.00000 0.00006 -0.00013
39 6D+1 0.00003 0.00013 0.00000 0.00000 0.00000
40 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00000 0.00003 0.00011 -0.00045
42 6D-2 0.00000 0.00000 0.00000 0.00029 -0.00038
43 4 N 1S 0.00000 0.00000 -0.00002 -0.00093 0.00000
44 2S 0.00000 0.00000 0.00020 0.00786 -0.00016
45 3S 0.00000 0.00000 0.00010 0.00538 -0.00140
46 4PX 0.00000 0.00000 0.00061 0.00748 -0.00067
47 4PY 0.00000 0.00000 0.00540 0.00162 -0.00030
48 4PZ 0.00445 0.00402 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.00083 0.00105 -0.00275
50 5PY 0.00000 0.00000 0.00258 -0.00047 -0.00144
51 5PZ 0.00466 0.00516 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.00000 0.00001 -0.00007
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78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00011 0.00000 0.00000 0.00000 0.00000
80 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
81 8 H 1S -0.00324 0.00000 0.00002 0.00000 0.00000
82 2S -0.00271 0.00000 0.00002 0.00000 0.00000
83 3PX -0.00018 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00016 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00040 0.00000 0.00000 0.00001
86 9 H 1S 0.03709 0.00000 0.00020 0.00000 0.00000
87 2S 0.01342 0.00000 -0.00002 0.00000 0.00000
88 3PX 0.00044 0.00000 0.00001 0.00000 0.00000
89 3PY -0.00025 0.00000 0.00001 0.00000 0.00000
90 3PZ 0.00000 0.00288 0.00000 -0.00005 -0.00034
41 42 43 44 45
41 6D+2 0.00468
42 6D-2 0.00000 0.00417
43 4 N 1S 0.00000 0.00000 2.07164
44 2S 0.00015 0.00001 -0.02917 0.34935
45 3S 0.00048 -0.00005 -0.03239 0.26358 0.32598
46 4PX 0.00019 -0.00001 0.00000 0.00000 0.00000
47 4PY 0.00025 0.00002 0.00000 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX 0.00047 -0.00040 0.00000 0.00000 0.00000
50 5PY 0.00031 0.00014 0.00000 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6D+2 0.00002 0.00002 0.00000 0.00000 0.00000
56 6D-2 0.00005 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.00083 0.00000 0.00000 0.00000 -0.00001
58 2S 0.00674 0.00000 0.00000 -0.00001 0.00054
59 3S 0.00418 0.00000 -0.00001 0.00030 0.00408
60 4PX 0.00739 -0.00001 0.00000 -0.00004 -0.00085
61 4PY 0.00000 0.00746 0.00000 -0.00015 -0.00369
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00027 0.00000 0.00007 -0.00123 -0.00475
64 5PY 0.00000 0.00758 0.00023 -0.00428 -0.01786
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00003 0.00000 0.00000 -0.00001 -0.00011
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00024 0.00000 0.00000 0.00001 0.00005
70 6D-2 0.00000 0.00005 0.00000 0.00000 -0.00005
71 6 H 1S 0.00000 0.00000 0.00000 -0.00032 -0.00454
72 2S 0.00000 -0.00005 0.00016 -0.00202 -0.00625
73 3PX 0.00000 0.00000 0.00000 0.00002 -0.00002
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00006
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S 0.00000 0.00000 -0.00421 0.04989 0.06019
77 2S 0.00000 0.00001 -0.00040 0.00360 0.00136
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 -0.00163 0.01201 0.00754
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S -0.00005 0.00032 0.00000 -0.00026 -0.00371
82 2S -0.00005 0.00005 0.00020 -0.00243 -0.00767
83 3PX 0.00000 0.00003 0.00000 0.00002 0.00001
84 3PY 0.00000 0.00003 0.00000 0.00000 0.00005
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00146 0.00520 0.00000 0.00000 0.00010
87 2S 0.00010 0.00038 -0.00001 0.00015 0.00091
88 3PX -0.00023 -0.00009 0.00000 0.00000 0.00000
89 3PY -0.00017 0.00004 0.00000 0.00000 0.00001
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 4PX 0.45850
47 4PY 0.00000 0.44790
48 4PZ 0.00000 0.00000 0.58320
49 5PX 0.13208 0.00000 0.00000 0.14166
50 5PY 0.00000 0.09288 0.00000 0.00000 0.07571
51 5PZ 0.00000 0.00000 0.24457 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 -0.00002 0.00007
58 2S 0.00001 -0.00006 0.00000 0.00028 -0.00123
59 3S 0.00004 -0.00120 0.00000 0.00091 -0.00386
60 4PX 0.00000 -0.00007 0.00000 0.00001 -0.00022
61 4PY -0.00009 -0.00034 0.00000 -0.00209 -0.00200
62 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
63 5PX 0.00008 -0.00139 0.00000 0.00097 -0.00123
64 5PY -0.00213 -0.00554 0.00000 -0.00706 -0.00590
65 5PZ 0.00000 0.00000 -0.00265 0.00000 0.00000
66 6D 0 -0.00001 -0.00001 0.00000 -0.00004 -0.00002
67 6D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00002 0.00003 0.00000 0.00004 0.00007
70 6D-2 0.00001 -0.00002 0.00000 -0.00006 -0.00003
71 6 H 1S -0.00086 -0.00006 0.00000 -0.00700 -0.00045
72 2S -0.00229 -0.00008 0.00000 -0.00584 -0.00030
73 3PX 0.00004 0.00000 0.00000 0.00016 0.00000
74 3PY 0.00001 -0.00001 0.00000 0.00012 -0.00010
75 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
76 7 H 1S 0.00001 0.12249 0.00000 0.00001 0.07697
77 2S 0.00000 0.01347 0.00000 0.00001 0.01610
78 3PX 0.00279 0.00000 0.00000 0.00259 0.00000
79 3PY 0.00001 0.01497 0.00000 0.00000 0.00084
80 3PZ 0.00000 0.00000 0.00546 0.00000 0.00000
81 8 H 1S -0.00070 -0.00004 0.00000 -0.00423 -0.00038
82 2S -0.00209 -0.00005 0.00000 -0.00426 -0.00026
83 3PX 0.00005 0.00000 0.00000 0.00035 0.00001
84 3PY 0.00001 -0.00001 0.00000 0.00011 -0.00011
85 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
86 9 H 1S 0.00000 0.00000 0.00000 0.00009 0.00015
87 2S 0.00008 0.00017 0.00000 0.00049 0.00076
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
51 52 53 54 55
51 5PZ 0.38349
52 6D 0 0.00000 0.00032
53 6D+1 0.00000 0.00000 0.00144
54 6D-1 0.00000 0.00000 0.00000 0.00038
55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00144
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
58 2S 0.00000 0.00000 0.00000 0.00000 0.00001
59 3S 0.00000 -0.00001 0.00000 0.00000 0.00002
60 4PX 0.00000 0.00001 0.00000 0.00000 -0.00003
61 4PY 0.00000 0.00002 0.00000 0.00000 0.00010
62 4PZ -0.00312 0.00000 0.00001 0.00001 0.00000
63 5PX 0.00000 0.00002 0.00000 0.00000 -0.00011
64 5PY 0.00000 0.00008 0.00000 0.00000 0.00031
65 5PZ -0.01684 0.00000 0.00014 0.00010 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 -0.00016 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
71 6 H 1S 0.00000 0.00002 0.00000 0.00000 0.00021
72 2S 0.00000 0.00000 0.00000 0.00000 0.00012
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00003
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
75 3PZ 0.00019 0.00000 0.00000 0.00000 0.00000
76 7 H 1S 0.00000 0.00029 0.00000 0.00000 0.00374
77 2S 0.00000 0.00000 0.00000 0.00000 0.00017
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00004 0.00000 0.00000 0.00017
80 3PZ 0.00737 0.00000 0.00000 -0.00018 0.00000
81 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.00022
82 2S 0.00000 0.00000 0.00000 0.00000 0.00014
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
87 2S 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-2 0.00164
57 5 N 1S 0.00000 2.07711
58 2S 0.00001 -0.03244 0.38775
59 3S 0.00000 -0.03724 0.31419 0.41804
60 4PX 0.00000 0.00000 0.00000 0.00000 0.47460
61 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -0.00003 0.00000 0.00000 0.00000 0.15248
64 5PY 0.00024 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.00003 0.00001 -0.00039 -0.00277 -0.00042
72 2S -0.00003 0.00011 -0.00137 -0.00206 -0.00075
73 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00002
74 3PY 0.00000 0.00000 0.00002 0.00011 0.00001
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000
77 2S 0.00000 0.00000 0.00000 -0.00007 0.00002
78 3PX -0.00026 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S -0.00003 0.00000 0.00000 0.00004 0.00000
82 2S -0.00004 0.00000 -0.00001 -0.00008 0.00032
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 0.00000 -0.00032 -0.00384 -0.00043
87 2S -0.00001 0.00011 -0.00128 -0.00465 -0.00171
88 3PX 0.00000 0.00000 0.00002 0.00008 0.00010
89 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00004
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 4PY 0.52801
62 4PZ 0.00000 0.39757
63 5PX 0.00000 0.00000 0.19428
64 5PY 0.18254 0.00000 0.00000 0.24908
65 5PZ 0.00000 0.15496 0.00000 0.00000 0.22357
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.00031 0.00000 -0.00425 0.00113 0.00000
72 2S -0.00187 0.00000 -0.00190 -0.00310 0.00000
73 3PX -0.00004 0.00000 0.00009 -0.00028 0.00000
74 3PY 0.00008 0.00000 -0.00011 0.00047 0.00000
75 3PZ 0.00000 0.00002 0.00000 0.00000 0.00030
76 7 H 1S 0.00000 0.00000 0.00006 0.00065 0.00000
77 2S 0.00052 0.00000 0.00023 0.00287 0.00000
78 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00002 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
81 8 H 1S 0.00000 0.00000 0.00024 0.00009 0.00000
82 2S 0.00010 0.00000 0.00204 0.00083 0.00000
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S -0.00023 0.00000 -0.00035 -0.00233 0.00000
87 2S -0.00048 0.00000 -0.00249 -0.00135 0.00000
88 3PX -0.00001 0.00000 0.00073 -0.00021 0.00000
89 3PY 0.00001 0.00000 -0.00032 0.00000 0.00000
90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00015
66 67 68 69 70
66 6D 0 0.00112
67 6D+1 0.00000 0.00111
68 6D-1 0.00000 0.00000 0.00212
69 6D+2 0.00000 0.00000 0.00000 0.00335
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00140
71 6 H 1S 0.00003 0.00000 0.00000 -0.00003 0.00015
72 2S -0.00001 0.00000 0.00000 -0.00003 0.00008
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
74 3PY 0.00001 0.00000 0.00000 0.00000 0.00001
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
77 2S 0.00001 0.00000 0.00000 0.00001 0.00001
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
82 2S 0.00000 0.00000 0.00000 0.00000 0.00001
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00003 0.00000 0.00000 -0.00003 0.00016
87 2S 0.00001 0.00000 0.00000 -0.00005 0.00012
88 3PX 0.00001 0.00000 0.00000 0.00001 0.00000
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 6 H 1S 0.38177
72 2S 0.07444 0.03360
73 3PX 0.00000 0.00000 0.00267
74 3PY 0.00000 0.00000 0.00000 0.00054
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047
76 7 H 1S -0.00005 -0.00069 0.00000 -0.00001 0.00000
77 2S -0.00053 -0.00093 -0.00005 -0.00005 0.00000
78 3PX -0.00001 -0.00007 0.00000 0.00000 0.00000
79 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
82 2S -0.00001 -0.00011 0.00000 0.00000 0.00000
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
87 2S -0.00002 -0.00017 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
76 77 78 79 80
76 7 H 1S 0.37900
77 2S 0.05889 0.02366
78 3PX 0.00000 0.00000 0.00040
79 3PY 0.00000 0.00000 0.00000 0.00530
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00111
81 8 H 1S -0.00007 -0.00071 -0.00001 0.00000 0.00000
82 2S -0.00085 -0.00097 -0.00007 -0.00004 0.00000
83 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000
84 3PY -0.00001 -0.00005 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
87 2S -0.00001 -0.00012 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
81 82 83 84 85
81 8 H 1S 0.37744
82 2S 0.08074 0.04029
83 3PX 0.00000 0.00000 0.00253
84 3PY 0.00000 0.00000 0.00000 0.00059
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058
86 9 H 1S -0.00001 -0.00022 0.00000 0.00000 0.00000
87 2S -0.00029 -0.00039 0.00000 -0.00005 0.00000
88 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 9 H 1S 0.38374
87 2S 0.08365 0.04105
88 3PX 0.00000 0.00000 0.00096
89 3PY 0.00000 0.00000 0.00000 0.00219
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99847 0.99923 0.99923 0.00000
2 2S 0.68000 0.34000 0.34000 0.00000
3 3S 0.33665 0.16832 0.16832 0.00000
4 4PX 0.70197 0.35099 0.35099 0.00000
5 4PY 0.70708 0.35354 0.35354 0.00000
6 4PZ 0.55855 0.27927 0.27927 0.00000
7 5PX 0.09294 0.04647 0.04647 0.00000
8 5PY 0.12609 0.06304 0.06304 0.00000
9 5PZ 0.39741 0.19871 0.19871 0.00000
10 6D 0 0.00661 0.00331 0.00331 0.00000
11 6D+1 0.01214 0.00607 0.00607 0.00000
12 6D-1 0.03175 0.01588 0.01588 0.00000
13 6D+2 0.03961 0.01980 0.01980 0.00000
14 6D-2 0.05659 0.02830 0.02830 0.00000
15 2 C 1S 1.99848 0.99924 0.99924 0.00000
16 2S 0.66205 0.33103 0.33103 0.00000
17 3S 0.40779 0.20390 0.20390 0.00000
18 4PX 0.68112 0.34056 0.34056 0.00000
19 4PY 0.71898 0.35949 0.35949 0.00000
20 4PZ 0.60386 0.30193 0.30193 0.00000
21 5PX 0.13289 0.06644 0.06644 0.00000
22 5PY 0.17220 0.08610 0.08610 0.00000
23 5PZ 0.47828 0.23914 0.23914 0.00000
24 6D 0 0.00581 0.00291 0.00291 0.00000
25 6D+1 0.01102 0.00551 0.00551 0.00000
26 6D-1 0.02024 0.01012 0.01012 0.00000
27 6D+2 0.02548 0.01274 0.01274 0.00000
28 6D-2 0.03991 0.01996 0.01996 0.00000
29 3 C 1S 1.99855 0.99928 0.99928 0.00000
30 2S 0.66385 0.33192 0.33192 0.00000
31 3S 0.42666 0.21333 0.21333 0.00000
32 4PX 0.68132 0.34066 0.34066 0.00000
33 4PY 0.74140 0.37070 0.37070 0.00000
34 4PZ 0.57570 0.28785 0.28785 0.00000
35 5PX 0.14996 0.07498 0.07498 0.00000
36 5PY 0.15081 0.07540 0.07540 0.00000
37 5PZ 0.45602 0.22801 0.22801 0.00000
38 6D 0 0.00544 0.00272 0.00272 0.00000
39 6D+1 0.01840 0.00920 0.00920 0.00000
40 6D-1 0.01173 0.00586 0.00586 0.00000
41 6D+2 0.03298 0.01649 0.01649 0.00000
42 6D-2 0.03696 0.01848 0.01848 0.00000
43 4 N 1S 1.99870 0.99935 0.99935 0.00000
44 2S 0.73069 0.36534 0.36534 0.00000
45 3S 0.67184 0.33592 0.33592 0.00000
46 4PX 0.77687 0.38843 0.38843 0.00000
47 4PY 0.77118 0.38559 0.38559 0.00000
48 4PZ 0.88555 0.44278 0.44278 0.00000
49 5PX 0.37574 0.18787 0.18787 0.00000
50 5PY 0.28824 0.14412 0.14412 0.00000
51 5PZ 0.69537 0.34769 0.34769 0.00000
52 6D 0 0.00277 0.00138 0.00138 0.00000
53 6D+1 0.01034 0.00517 0.00517 0.00000
54 6D-1 0.00260 0.00130 0.00130 0.00000
55 6D+2 0.01298 0.00649 0.00649 0.00000
56 6D-2 0.01310 0.00655 0.00655 0.00000
57 5 N 1S 1.99892 0.99946 0.99946 0.00000
58 2S 0.77798 0.38899 0.38899 0.00000
59 3S 0.78536 0.39268 0.39268 0.00000
60 4PX 0.78738 0.39369 0.39369 0.00000
61 4PY 0.85731 0.42866 0.42866 0.00000
62 4PZ 0.64136 0.32068 0.32068 0.00000
63 5PX 0.42652 0.21326 0.21326 0.00000
64 5PY 0.48897 0.24448 0.24448 0.00000
65 5PZ 0.53906 0.26953 0.26953 0.00000
66 6D 0 0.00541 0.00271 0.00271 0.00000
67 6D+1 0.00664 0.00332 0.00332 0.00000
68 6D-1 0.00960 0.00480 0.00480 0.00000
69 6D+2 0.02023 0.01011 0.01011 0.00000
70 6D-2 0.00711 0.00355 0.00355 0.00000
71 6 H 1S 0.75906 0.37953 0.37953 0.00000
72 2S 0.15879 0.07940 0.07940 0.00000
73 3PX 0.02179 0.01090 0.01090 0.00000
74 3PY 0.00507 0.00254 0.00254 0.00000
75 3PZ 0.00610 0.00305 0.00305 0.00000
76 7 H 1S 0.72302 0.36151 0.36151 0.00000
77 2S 0.09465 0.04732 0.04732 0.00000
78 3PX 0.00606 0.00303 0.00303 0.00000
79 3PY 0.03802 0.01901 0.01901 0.00000
80 3PZ 0.01421 0.00710 0.00710 0.00000
81 8 H 1S 0.75376 0.37688 0.37688 0.00000
82 2S 0.16997 0.08499 0.08499 0.00000
83 3PX 0.02081 0.01040 0.01040 0.00000
84 3PY 0.00585 0.00292 0.00292 0.00000
85 3PZ 0.00739 0.00369 0.00369 0.00000
86 9 H 1S 0.76167 0.38083 0.38083 0.00000
87 2S 0.17895 0.08948 0.08948 0.00000
88 3PX 0.00861 0.00430 0.00430 0.00000
89 3PY 0.01797 0.00898 0.00898 0.00000
90 3PZ 0.00668 0.00334 0.00334 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.563769 -0.129532 -0.165950 0.460471 0.608745 0.425077
2 C -0.129532 4.791331 0.626403 0.407989 -0.093217 0.003556
3 C -0.165950 0.626403 4.634676 -0.080977 0.517552 0.003131
4 N 0.460471 0.407989 -0.080977 6.185743 -0.081629 -0.029021
5 N 0.608745 -0.093217 0.517552 -0.081629 6.428060 -0.017041
6 H 0.425077 0.003556 0.003131 -0.029021 -0.017041 0.567932
7 H -0.025452 -0.027077 0.006839 0.395416 0.004400 -0.002449
8 H 0.003899 0.419864 -0.023529 -0.024920 0.003581 -0.000145
9 H 0.004832 -0.041202 0.431617 0.002887 -0.018576 -0.000217
7 8 9
1 C -0.025452 0.003899 0.004832
2 C -0.027077 0.419864 -0.041202
3 C 0.006839 -0.023529 0.431617
4 N 0.395416 -0.024920 0.002887
5 N 0.004400 0.003581 -0.018576
6 H -0.002449 -0.000145 -0.000217
7 H 0.527264 -0.002826 -0.000151
8 H -0.002826 0.582900 -0.001049
9 H -0.000151 -0.001049 0.595735
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9
1 C 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000
4 N 0.000000 0.000000 0.000000
5 N 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.254142 0.000000
2 C 0.041885 0.000000
3 C 0.050238 0.000000
4 N -0.235958 0.000000
5 N -0.351875 0.000000
6 H 0.049177 0.000000
7 H 0.124037 0.000000
8 H 0.042227 0.000000
9 H 0.026125 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.303320 0.000000
2 C 0.084112 0.000000
3 C 0.076364 0.000000
4 N -0.111920 0.000000
5 N -0.351875 0.000000
Electronic spatial extent (au): <R**2>= 284.2518
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.0304 Y= 3.6818 Z= 0.0000 Tot= 3.8232
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -26.2306 YY= -25.4843 ZZ= -31.9729
XY= -3.4274 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.6653 YY= 2.4117 ZZ= -4.0770
XY= -3.4274 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.3935 YYY= 16.1897 ZZZ= 0.0000 XYY= 5.4763
XXY= 6.7151 XXZ= 0.0000 XZZ= -1.3565 YZZ= 1.3001
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -153.9326 YYYY= -136.5865 ZZZZ= -32.7178 XXXY= -3.0860
XXXZ= 0.0000 YYYX= -9.0383 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -56.3411 XXZZ= -38.5141 YYZZ= -35.4747
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6824
N-N= 1.635043497211D+02 E-N=-8.525711942294D+02 KE= 2.245875172105D+02
Symmetry A' KE= 2.168496814662D+02
Symmetry A" KE= 7.737835744255D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.621810 22.120751
2 O -15.541384 22.127159
3 O -11.295691 16.026920
4 O -11.261604 16.025014
5 O -11.241688 16.026614
6 O -1.338798 1.797523
7 O -1.163138 2.049450
8 O -1.005057 1.677048
9 O -0.825242 1.620993
10 O -0.796070 1.562505
11 O -0.755313 1.181629
12 O -0.604451 1.521682
13 O -0.598461 1.395295
14 O -0.593580 1.193510
15 O -0.565193 1.418678
16 O -0.430651 1.873579
17 O -0.393053 1.510779
18 O -0.316682 1.164629
19 V 0.172375 0.660599
20 V 0.183759 1.420775
21 V 0.222424 0.593320
22 V 0.228764 0.719466
23 V 0.236689 1.415547
24 V 0.245599 0.614004
25 V 0.373921 1.235457
26 V 0.393578 1.208419
27 V 0.447671 1.169771
28 V 0.462631 1.233615
29 V 0.594866 1.757211
30 V 0.624504 1.994402
31 V 0.677192 1.842745
32 V 0.681581 1.881276
33 V 0.716179 1.843993
34 V 0.727353 1.896215
35 V 0.767624 2.185010
36 V 0.792510 2.125998
37 V 0.818237 2.359422
38 V 0.832336 2.544856
39 V 0.909068 1.994370
40 V 0.934902 2.722205
41 V 0.956117 2.336622
42 V 1.004411 2.411918
43 V 1.043369 2.854704
44 V 1.078123 2.221144
45 V 1.099085 2.602813
46 V 1.105825 1.797290
47 V 1.147009 2.950930
48 V 1.167963 2.304504
49 V 1.190746 2.213264
50 V 1.290893 1.963543
51 V 1.321121 1.982116
52 V 1.325514 2.507426
53 V 1.361597 1.970506
54 V 1.412588 2.397070
55 V 1.455073 2.563618
56 V 1.475569 2.155901
57 V 1.561199 2.519767
58 V 1.686400 2.439443
59 V 1.743949 2.434540
60 V 1.782196 2.767455
61 V 1.805938 2.334518
62 V 1.822497 2.780533
63 V 1.871136 2.712775
64 V 1.910453 2.445032
65 V 1.954359 3.045525
66 V 1.959659 2.625935
67 V 2.057804 3.421615
68 V 2.076293 2.625166
69 V 2.101441 3.137643
70 V 2.141558 3.278728
71 V 2.174860 3.294468
72 V 2.212050 2.793820
73 V 2.258498 3.621645
74 V 2.408532 3.458266
75 V 2.415468 3.321584
76 V 2.475342 4.030610
77 V 2.580932 3.929699
78 V 2.608799 4.070709
79 V 2.657117 3.419918
80 V 2.750306 3.584202
81 V 2.775412 4.286655
82 V 2.782404 3.626729
83 V 2.861264 4.343127
84 V 2.926774 4.415026
85 V 3.035046 4.640101
86 V 3.056822 4.452982
87 V 3.133279 4.670959
88 V 3.207748 4.862063
89 V 3.528987 4.806316
90 V 3.799528 5.273627
Orbital energies and kinetic energies (beta):
1 2
1 O -15.621810 22.120751
2 O -15.541384 22.127159
3 O -11.295691 16.026920
4 O -11.261604 16.025014
5 O -11.241688 16.026614
6 O -1.338798 1.797523
7 O -1.163138 2.049450
8 O -1.005057 1.677048
9 O -0.825242 1.620993
10 O -0.796070 1.562505
11 O -0.755313 1.181629
12 O -0.604451 1.521682
13 O -0.598461 1.395295
14 O -0.593580 1.193510
15 O -0.565193 1.418678
16 O -0.430651 1.873579
17 O -0.393053 1.510779
18 O -0.316682 1.164629
19 V 0.172375 0.660599
20 V 0.183759 1.420775
21 V 0.222424 0.593320
22 V 0.228764 0.719466
23 V 0.236689 1.415547
24 V 0.245599 0.614004
25 V 0.373921 1.235457
26 V 0.393578 1.208419
27 V 0.447671 1.169771
28 V 0.462631 1.233615
29 V 0.594866 1.757211
30 V 0.624504 1.994402
31 V 0.677192 1.842745
32 V 0.681581 1.881276
33 V 0.716179 1.843993
34 V 0.727353 1.896215
35 V 0.767624 2.185010
36 V 0.792510 2.125998
37 V 0.818237 2.359422
38 V 0.832336 2.544856
39 V 0.909068 1.994370
40 V 0.934902 2.722205
41 V 0.956117 2.336622
42 V 1.004411 2.411918
43 V 1.043369 2.854704
44 V 1.078123 2.221144
45 V 1.099085 2.602813
46 V 1.105825 1.797290
47 V 1.147009 2.950930
48 V 1.167963 2.304504
49 V 1.190746 2.213264
50 V 1.290893 1.963543
51 V 1.321121 1.982116
52 V 1.325514 2.507426
53 V 1.361597 1.970506
54 V 1.412588 2.397070
55 V 1.455073 2.563618
56 V 1.475569 2.155901
57 V 1.561199 2.519767
58 V 1.686400 2.439443
59 V 1.743949 2.434540
60 V 1.782196 2.767455
61 V 1.805938 2.334518
62 V 1.822497 2.780533
63 V 1.871136 2.712775
64 V 1.910453 2.445032
65 V 1.954359 3.045525
66 V 1.959659 2.625935
67 V 2.057804 3.421615
68 V 2.076293 2.625166
69 V 2.101441 3.137643
70 V 2.141558 3.278728
71 V 2.174860 3.294468
72 V 2.212050 2.793820
73 V 2.258498 3.621645
74 V 2.408532 3.458266
75 V 2.415468 3.321584
76 V 2.475342 4.030610
77 V 2.580932 3.929699
78 V 2.608799 4.070709
79 V 2.657117 3.419918
80 V 2.750306 3.584202
81 V 2.775412 4.286655
82 V 2.782404 3.626729
83 V 2.861264 4.343127
84 V 2.926774 4.415026
85 V 3.035046 4.640101
86 V 3.056822 4.452982
87 V 3.133279 4.670959
88 V 3.207748 4.862063
89 V 3.528987 4.806316
90 V 3.799528 5.273627
Total kinetic energy from orbitals= 2.245875172105D+02
Leave Link 601 at Tue Nov 3 22:14:58 2020, MaxMem= 33554432 cpu: 14.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C3H4N2\LOOS\03-Nov-2020\0\\#p
MP5/cc-pvdz pop=full unit=au\\imidazole\\0,1\C,0,0.2204700156,1.09013
81709,0.\C,0,-0.8076217148,-0.8590830183,0.\C,0,0.5511934729,-1.021351
3146,0.\N,0,-1.0072664006,0.5022683147,0.\N,0,1.1864970225,0.201528837
1,0.\H,0,0.3466197184,2.1577109556,0.\H,0,-1.8918114047,0.9742319948,0
.\H,0,-1.6212079024,-1.5587399776,0.\H,0,1.1042549307,-1.9420861871,0.
\\Version=ES64L-G09RevD.01\State=1-A'\HF=-224.8353567\MP2=-225.5557866
\MP3=-225.5731853\MP4D=-225.591296\MP4DQ=-225.5733217\MP4SDTQ=-225.612
5804\MP5=-225.6061324\PUHF=-224.8353567\PMP2-0=-225.5557866\PMP3-0=-22
5.5731853\S2=0.\S2-1=0.\S2A=0.\RMSD=8.712e-09\PG=CS [SG(C3H4N2)]\\@
IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA
-- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964
Job cpu time: 0 days 5 hours 21 minutes 47.7 seconds.
File lengths (MBytes): RWF= 31450 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Nov 3 22:14:58 2020.
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