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srDFT_G2/G09/Large_core/Molecules/avdz/H3COH.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=H3COH.inp
Output=H3COH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-105530.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 105531.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
O 1 AB
H 1 AH3 2 H3AB
H 2 BH9 1 H9BA 3 180. 0
X 1 1. 2 BAH12 3 180. 0
H 1 AH1 5 H1AH2 2 90. 0
H 1 AH1 5 H1AH2 2 -90. 0
Variables:
AB 1.41527
AH1 1.10037
AH3 1.09348
BH9 0.96129
H1AH2 54.13726
BAH12 131.3151
H3AB 106.94071
H9BA 107.85114
NAtoms= 6 NQM= 6 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
IAtWgt= 12 16 1 1 1 1
AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.415268
3 1 0 1.046033 0.000000 -0.318621
4 1 0 -0.915011 0.000000 1.709947
5 1 0 -0.484190 -0.891768 -0.425597
6 1 0 -0.484190 0.891768 -0.425597
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.415268 0.000000
3 H 1.093482 2.024983 0.000000
4 H 1.939372 0.961292 2.821486 0.000000
5 H 1.100374 2.102017 1.774338 2.354019 0.000000
6 H 1.100374 2.102017 1.774338 2.354019 1.783537
6
6 H 0.000000
Stoichiometry CH4O
Framework group CS[SG(CH2O),X(H2)]
Deg. of freedom 8
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.046520 0.659015 0.000000
2 8 0 -0.046520 -0.756253 0.000000
3 1 0 -1.092552 0.977636 0.000000
4 1 0 0.868491 -1.050932 0.000000
5 1 0 0.437670 1.084612 0.891768
6 1 0 0.437670 1.084612 -0.891768
---------------------------------------------------------------------
Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672
Leave Link 202 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000
0.1510000000D+00 0.1000000000D+01
Atom O2 Shell 10 S 7 bf 24 - 24 -0.087909850439 -1.429110438950 0.000000000000
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 11 S 7 bf 25 - 25 -0.087909850439 -1.429110438950 0.000000000000
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 12 S 1 bf 26 - 26 -0.087909850439 -1.429110438950 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 13 S 1 bf 27 - 27 -0.087909850439 -1.429110438950 0.000000000000
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 14 P 3 bf 28 - 30 -0.087909850439 -1.429110438950 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 15 P 1 bf 31 - 33 -0.087909850439 -1.429110438950 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 16 P 1 bf 34 - 36 -0.087909850439 -1.429110438950 0.000000000000
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 17 D 1 bf 37 - 41 -0.087909850439 -1.429110438950 0.000000000000
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 42 - 46 -0.087909850439 -1.429110438950 0.000000000000
0.3320000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 47 - 47 -2.064624975089 1.847465053989 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 20 S 1 bf 48 - 48 -2.064624975089 1.847465053989 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 49 - 49 -2.064624975089 1.847465053989 0.000000000000
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 50 - 52 -2.064624975089 1.847465053989 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 53 - 55 -2.064624975089 1.847465053989 0.000000000000
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 24 S 3 bf 56 - 56 1.641210976726 -1.985973206028 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 25 S 1 bf 57 - 57 1.641210976726 -1.985973206028 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 26 S 1 bf 58 - 58 1.641210976726 -1.985973206028 0.000000000000
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 27 P 1 bf 59 - 61 1.641210976726 -1.985973206028 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 28 P 1 bf 62 - 64 1.641210976726 -1.985973206028 0.000000000000
0.1410000000D+00 0.1000000000D+01
Atom H5 Shell 29 S 3 bf 65 - 65 0.827075952253 2.049620488145 1.685197975052
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 30 S 1 bf 66 - 66 0.827075952253 2.049620488145 1.685197975052
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 31 S 1 bf 67 - 67 0.827075952253 2.049620488145 1.685197975052
0.2974000000D-01 0.1000000000D+01
Atom H5 Shell 32 P 1 bf 68 - 70 0.827075952253 2.049620488145 1.685197975052
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 33 P 1 bf 71 - 73 0.827075952253 2.049620488145 1.685197975052
0.1410000000D+00 0.1000000000D+01
Atom H6 Shell 34 S 3 bf 74 - 74 0.827075952253 2.049620488145 -1.685197975052
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 35 S 1 bf 75 - 75 0.827075952253 2.049620488145 -1.685197975052
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 36 S 1 bf 76 - 76 0.827075952253 2.049620488145 -1.685197975052
0.2974000000D-01 0.1000000000D+01
Atom H6 Shell 37 P 1 bf 77 - 79 0.827075952253 2.049620488145 -1.685197975052
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 38 P 1 bf 80 - 82 0.827075952253 2.049620488145 -1.685197975052
0.1410000000D+00 0.1000000000D+01
There are 59 symmetry adapted cartesian basis functions of A' symmetry.
There are 27 symmetry adapted cartesian basis functions of A" symmetry.
There are 55 symmetry adapted basis functions of A' symmetry.
There are 27 symmetry adapted basis functions of A" symmetry.
82 basis functions, 130 primitive gaussians, 86 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.3119179814 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= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 82 RedAO= T EigKep= 6.03D-04 NBF= 55 27
NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 55 27
Leave Link 302 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -115.223806191480
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (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') (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted 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=8882448.
IVT= 43574 IEndB= 43574 NGot= 13421772800 MDV= 13415834111
LenX= 13415834111 LenY= 13415826274
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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -114.958933228830
DIIS: error= 2.73D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -114.958933228830 IErMin= 1 ErrMin= 2.73D-02
ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01
IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.463 Goal= None Shift= 0.000
GapD= 0.463 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.27D-03 MaxDP=1.23D-01 OVMax= 9.91D-02
Cycle 2 Pass 1 IDiag 1:
E= -115.039575694285 Delta-E= -0.080642465456 Rises=F Damp=F
DIIS: error= 2.33D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -115.039575694285 IErMin= 2 ErrMin= 2.33D-02
ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.37D-01
IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01
Coeff-Com: 0.275D+00 0.725D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.211D+00 0.789D+00
Gap= 0.510 Goal= None Shift= 0.000
RMSDP=1.51D-03 MaxDP=4.06D-02 DE=-8.06D-02 OVMax= 4.29D-02
Cycle 3 Pass 1 IDiag 1:
E= -115.059773349079 Delta-E= -0.020197654794 Rises=F Damp=F
DIIS: error= 4.03D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -115.059773349079 IErMin= 3 ErrMin= 4.03D-03
ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.76D-02
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02
Coeff-Com: -0.110D-01 0.188D+00 0.823D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.105D-01 0.180D+00 0.830D+00
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=3.54D-04 MaxDP=1.13D-02 DE=-2.02D-02 OVMax= 1.02D-02
Cycle 4 Pass 1 IDiag 1:
E= -115.061295661445 Delta-E= -0.001522312366 Rises=F Damp=F
DIIS: error= 1.21D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -115.061295661445 IErMin= 4 ErrMin= 1.21D-03
ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 2.11D-03
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
Coeff-Com: -0.114D-01 0.139D-01 0.192D+00 0.806D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.113D-01 0.137D-01 0.189D+00 0.808D+00
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=7.93D-05 MaxDP=1.78D-03 DE=-1.52D-03 OVMax= 2.64D-03
Cycle 5 Pass 1 IDiag 1:
E= -115.061368817019 Delta-E= -0.000073155574 Rises=F Damp=F
DIIS: error= 2.03D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -115.061368817019 IErMin= 5 ErrMin= 2.03D-04
ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 7.13D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
Coeff-Com: 0.120D-02-0.150D-01-0.728D-01-0.124D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.120D-02-0.149D-01-0.726D-01-0.124D-01 0.110D+01
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=3.22D-05 MaxDP=6.27D-04 DE=-7.32D-05 OVMax= 8.41D-04
Cycle 6 Pass 1 IDiag 1:
E= -115.061375716975 Delta-E= -0.000006899956 Rises=F Damp=F
DIIS: error= 4.77D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -115.061375716975 IErMin= 6 ErrMin= 4.77D-05
ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.95D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01
Coeff: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=9.85D-06 MaxDP=1.97D-04 DE=-6.90D-06 OVMax= 2.68D-04
Cycle 7 Pass 1 IDiag 1:
E= -115.061376122757 Delta-E= -0.000000405781 Rises=F Damp=F
DIIS: error= 1.21D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -115.061376122757 IErMin= 7 ErrMin= 1.21D-05
ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 1.43D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00
Coeff-Com: 0.140D+01
Coeff: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00
Coeff: 0.140D+01
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=2.58D-06 MaxDP=5.30D-05 DE=-4.06D-07 OVMax= 8.05D-05
Cycle 8 Pass 1 IDiag 1:
E= -115.061376144759 Delta-E= -0.000000022003 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -115.061376144759 IErMin= 8 ErrMin= 1.35D-06
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.54D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00
Coeff-Com: -0.475D+00 0.137D+01
Coeff: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00
Coeff: -0.475D+00 0.137D+01
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=3.64D-07 MaxDP=8.21D-06 DE=-2.20D-08 OVMax= 1.27D-05
Cycle 9 Pass 1 IDiag 1:
E= -115.061376145290 Delta-E= -0.000000000530 Rises=F Damp=F
DIIS: error= 2.46D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -115.061376145290 IErMin= 9 ErrMin= 2.46D-07
ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02
Coeff-Com: 0.439D-01-0.230D+00 0.119D+01
Coeff: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02
Coeff: 0.439D-01-0.230D+00 0.119D+01
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=7.07D-08 MaxDP=1.37D-06 DE=-5.30D-10 OVMax= 1.59D-06
Cycle 10 Pass 1 IDiag 1:
E= -115.061376145302 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 4.55D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -115.061376145302 IErMin=10 ErrMin= 4.55D-08
ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 4.37D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02
Coeff-Com: 0.223D-01-0.586D-01-0.106D+00 0.115D+01
Coeff: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02
Coeff: 0.223D-01-0.586D-01-0.106D+00 0.115D+01
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.49D-08 MaxDP=2.25D-07 DE=-1.22D-11 OVMax= 4.46D-07
Cycle 11 Pass 1 IDiag 1:
E= -115.061376145302 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.21D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -115.061376145302 IErMin=11 ErrMin= 1.21D-08
ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.73D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02
Coeff-Com: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01
Coeff: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02
Coeff: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=4.15D-09 MaxDP=6.70D-08 DE=-5.68D-14 OVMax= 9.79D-08
SCF Done: E(ROHF) = -115.061376145 A.U. after 11 cycles
NFock= 11 Conv=0.42D-08 -V/T= 2.0017
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.148617755528D+02 PE=-3.516088953046D+02 EE= 8.137382562510D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:56:46 2019, MaxMem= 13421772800 cpu: 15.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.10D-04
Largest core mixing into a valence orbital is 3.56D-05
Largest valence mixing into a core orbital is 1.10D-04
Largest core mixing into a valence orbital is 3.56D-05
Range of M.O.s used for correlation: 3 82
NBasis= 82 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73
**** Warning!!: The largest alpha MO coefficient is 0.12707985D+02
**** Warning!!: The largest beta MO coefficient is 0.12707985D+02
Singles contribution to E2= -0.7621657461D-15
Leave Link 801 at Thu Apr 4 18:56:46 2019, MaxMem= 13421772800 cpu: 4.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421449693
LASXX= 845490 LTotXX= 845490 LenRXX= 1733223
LTotAB= 887733 MaxLAS= 1764000 LenRXY= 0
NonZer= 2578713 LenScr= 4325376 LnRSAI= 1764000
LnScr1= 3276800 LExtra= 0 Total= 11099399
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 13421449693
LASXX= 845490 LTotXX= 845490 LenRXX= 1584998
LTotAB= 739508 MaxLAS= 1764000 LenRXY= 0
NonZer= 2430488 LenScr= 4325376 LnRSAI= 1764000
LnScr1= 3276800 LExtra= 0 Total= 10951174
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1293793227D-01 E2= -0.4300458188D-01
alpha-beta T2 = 0.8055750302D-01 E2= -0.2742463260D+00
beta-beta T2 = 0.1293793227D-01 E2= -0.4300458188D-01
ANorm= 0.1051871365D+01
E2 = -0.3602554897D+00 EUMP2 = -0.11542163163502D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11506137615D+03 E(PMP2)= -0.11542163164D+03
Leave Link 804 at Thu Apr 4 18:56:47 2019, MaxMem= 13421772800 cpu: 16.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8840292.
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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.23582423D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.6635369D-02 conv= 1.00D-05.
RLE energy= -0.3547420113
E3= -0.17983253D-01 EROMP3= -0.11543961489D+03
E4(SDQ)= -0.55519378D-02 ROMP4(SDQ)= -0.11544516683D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.35465632 E(Corr)= -115.41603246
NORM(A)= 0.10500870D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4549593D-01 conv= 1.00D-05.
RLE energy= -0.3575644925
DE(Corr)= -0.37213896 E(CORR)= -115.43351510 Delta=-1.75D-02
NORM(A)= 0.10508752D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8664498D-01 conv= 1.00D-05.
RLE energy= -0.3708664832
DE(Corr)= -0.37359049 E(CORR)= -115.43496663 Delta=-1.45D-03
NORM(A)= 0.10559216D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0474780D-01 conv= 1.00D-05.
RLE energy= -0.3931194639
DE(Corr)= -0.37829987 E(CORR)= -115.43967601 Delta=-4.71D-03
NORM(A)= 0.10683799D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5096095D-01 conv= 1.00D-05.
RLE energy= -0.3833924473
DE(Corr)= -0.38740757 E(CORR)= -115.44878371 Delta=-9.11D-03
NORM(A)= 0.10625424D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.7207569D-03 conv= 1.00D-05.
RLE energy= -0.3836200139
DE(Corr)= -0.38350496 E(CORR)= -115.44488111 Delta= 3.90D-03
NORM(A)= 0.10627085D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1109262D-03 conv= 1.00D-05.
RLE energy= -0.3836166353
DE(Corr)= -0.38361682 E(CORR)= -115.44499296 Delta=-1.12D-04
NORM(A)= 0.10627130D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.4407348D-04 conv= 1.00D-05.
RLE energy= -0.3836163648
DE(Corr)= -0.38361836 E(CORR)= -115.44499451 Delta=-1.55D-06
NORM(A)= 0.10627124D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7471621D-04 conv= 1.00D-05.
RLE energy= -0.3836164980
DE(Corr)= -0.38361572 E(CORR)= -115.44499186 Delta= 2.64D-06
NORM(A)= 0.10627137D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.2976458D-05 conv= 1.00D-05.
RLE energy= -0.3836159292
DE(Corr)= -0.38361661 E(CORR)= -115.44499275 Delta=-8.91D-07
NORM(A)= 0.10627133D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.7768833D-05 conv= 1.00D-05.
RLE energy= -0.3836163399
DE(Corr)= -0.38361624 E(CORR)= -115.44499238 Delta= 3.71D-07
NORM(A)= 0.10627135D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 9.2472727D-06 conv= 1.00D-05.
RLE energy= -0.3836162782
DE(Corr)= -0.38361629 E(CORR)= -115.44499243 Delta=-4.86D-08
NORM(A)= 0.10627135D+01
CI/CC converged in 12 iterations to DelEn=-4.86D-08 Conv= 1.00D-07 ErrA1= 9.25D-06 Conv= 1.00D-05
Largest amplitude= 1.75D-02
Time for triples= 3416.91 seconds.
T4(CCSD)= -0.11050291D-01
T5(CCSD)= 0.59009878D-03
CCSD(T)= -0.11545545262D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:59:46 2019, MaxMem= 13421772800 cpu: 4148.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337
Alpha occ. eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992
Alpha virt. eigenvalues -- 0.03449 0.05160 0.05832 0.06573 0.11530
Alpha virt. eigenvalues -- 0.14015 0.15318 0.17166 0.20820 0.22204
Alpha virt. eigenvalues -- 0.24418 0.28109 0.28158 0.32613 0.33844
Alpha virt. eigenvalues -- 0.38386 0.39238 0.41990 0.43687 0.43973
Alpha virt. eigenvalues -- 0.46338 0.47188 0.51825 0.55307 0.57663
Alpha virt. eigenvalues -- 0.60960 0.62702 0.63435 0.65531 0.66202
Alpha virt. eigenvalues -- 0.68225 0.73033 0.74477 0.75632 0.91035
Alpha virt. eigenvalues -- 0.96380 1.00078 1.04384 1.11154 1.19365
Alpha virt. eigenvalues -- 1.23169 1.23181 1.37170 1.42867 1.52410
Alpha virt. eigenvalues -- 1.61340 1.71538 1.76565 1.77701 1.79294
Alpha virt. eigenvalues -- 1.88014 1.89793 2.08513 2.10471 2.11231
Alpha virt. eigenvalues -- 2.18121 2.23684 2.25702 2.31389 2.40464
Alpha virt. eigenvalues -- 2.53095 2.61872 2.69799 2.77224 2.88790
Alpha virt. eigenvalues -- 2.89467 3.04937 3.15243 3.73638 3.75570
Alpha virt. eigenvalues -- 3.79098 3.89214 4.27963
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337
1 1 C 1S -0.00003 0.99761 -0.06695 -0.16997 -0.02246
2 2S 0.00016 0.02025 0.12805 0.35710 0.04332
3 3S 0.00521 -0.02383 -0.03872 0.12712 -0.01201
4 4S 0.00160 -0.00710 -0.00850 0.00871 -0.00266
5 5PX 0.00001 0.00009 0.00437 -0.01660 0.18801
6 5PY -0.00058 -0.00117 -0.09515 0.05586 0.19891
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00068 0.00037 0.01633 0.00163 0.03115
9 6PY -0.00551 -0.00415 0.04180 0.02266 0.03928
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00038 -0.00007 -0.00008 0.00969 -0.00653
12 7PY -0.00096 -0.00062 0.00862 -0.00310 -0.00746
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00005 -0.00013 -0.01459 0.00066 0.01995
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00015 -0.00022 -0.02059 0.00212 0.01968
18 8D-2 -0.00002 -0.00001 -0.00407 0.00371 -0.01018
19 9D 0 -0.00079 -0.00021 0.01013 0.00177 -0.03988
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00140 -0.00081 0.02244 0.00422 0.00166
23 9D-2 -0.00010 -0.00042 -0.00332 0.00268 0.00784
24 2 O 1S 0.99725 -0.00006 -0.20346 0.05598 0.03930
25 2S 0.01685 0.00060 0.42198 -0.13157 -0.08602
26 3S -0.00990 -0.00068 0.44533 -0.11693 -0.18915
27 4S -0.00499 0.00057 0.05488 -0.04470 -0.03250
28 5PX 0.00128 -0.00003 0.05874 -0.08131 0.38425
29 5PY 0.00101 0.00045 0.04913 0.17910 -0.18224
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX -0.00094 0.00026 -0.02340 -0.01611 0.19768
32 6PY -0.00340 -0.00197 0.08049 0.11366 -0.08700
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX -0.00024 0.00034 0.00580 -0.01560 0.02582
35 7PY -0.00066 -0.00067 0.00565 0.00705 -0.00774
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.00001 0.00003 -0.00785 -0.00131 -0.00485
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 9D-2 -0.00002 -0.00033 0.01159 -0.00039 0.02375
47 3 H 1S -0.00012 0.00056 0.03502 0.19596 -0.06198
48 2S 0.00129 0.00833 0.01575 0.04990 -0.05104
49 3S 0.00031 0.00075 0.00134 0.00874 0.00005
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6 7 8 9 10
O O O O V
Eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 0.03449
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21 9D-1 0.02278 0.00000 0.00000 0.00065 0.00000
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11 12 13 14 15
V V V V V
Eigenvalues -- 0.05160 0.05832 0.06573 0.11530 0.14015
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3 3S 0.56025 0.00000 0.03637 0.09486 0.49666
4 4S 1.76404 0.00000 -0.07963 -1.99245 1.99906
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6 5PY -0.00235 0.00000 -0.00993 0.02694 -0.01825
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9 6PY 0.22195 0.00000 -0.03773 0.79010 0.24382
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18 8D-2 0.00139 0.00000 0.00202 0.00135 0.00574
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23 9D-2 0.00694 0.00000 0.02870 -0.09346 0.15279
24 2 O 1S 0.01488 0.00000 0.01116 -0.02580 0.00296
25 2S -0.03027 0.00000 -0.01897 0.03391 -0.00885
26 3S -0.10537 0.00000 -0.09667 0.31317 0.01038
27 4S -0.98503 0.00000 -0.33538 3.61293 -0.42035
28 5PX -0.04145 0.00000 -0.01492 -0.00075 -0.07014
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66 2S -0.21058 0.22622 0.04064 -0.32481 -1.85614
67 3S -0.48138 4.51678 -2.67212 -1.53676 -2.96050
68 4PX -0.00015 0.00343 0.00276 -0.00051 0.01310
69 4PY -0.00258 0.00386 -0.00411 0.00734 0.00655
70 4PZ 0.00019 0.00252 -0.00434 -0.00387 0.01226
71 5PX 0.05065 -0.08432 -0.10350 0.04436 0.04361
72 5PY -0.01751 -0.02784 -0.00339 -0.04147 0.17096
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74 6 H 1S -0.00117 0.01710 0.01067 -0.01963 -0.04320
75 2S -0.21058 -0.22622 0.04064 -0.32481 -1.85614
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82 5PZ -0.02722 -0.03016 -0.05290 -0.06803 -0.34967
16 17 18 19 20
V V V V V
Eigenvalues -- 0.15318 0.17166 0.20820 0.22204 0.24418
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2 2S 0.00000 -0.23313 0.02548 -0.12538 0.00000
3 3S 0.00000 1.96503 0.16730 1.01070 0.00000
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5 5PX 0.00000 0.01972 -0.01965 0.02395 0.00000
6 5PY 0.00000 -0.10518 -0.02173 0.07325 0.00000
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10 6PZ -1.47857 0.00000 0.00000 0.00000 0.38305
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13 7PZ -4.84991 0.00000 0.00000 0.00000 -1.74396
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22 9D+2 0.00000 0.06031 0.02325 0.29763 0.00000
23 9D-2 0.00000 0.04443 -0.05574 0.06758 0.00000
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25 2S 0.00000 -0.03766 -0.07686 0.10625 0.00000
26 3S 0.00000 0.02484 0.24684 0.06380 0.00000
27 4S 0.00000 -2.22550 5.93712 0.26995 0.00000
28 5PX 0.00000 -0.02323 -0.15676 0.04489 0.00000
29 5PY 0.00000 0.05957 -0.02183 -0.05233 0.00000
30 5PZ 0.05012 0.00000 0.00000 0.00000 -0.15753
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36 7PZ 0.69458 0.00000 0.00000 0.00000 2.06480
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44 9D-1 0.01999 0.00000 0.00000 0.00000 0.10370
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64 5PZ -0.04027 0.00000 0.00000 0.00000 -0.12996
65 5 H 1S 0.07919 -0.00096 0.01055 0.02173 0.02048
66 2S 2.74999 -1.47017 -0.63821 -0.88404 -0.86163
67 3S 5.37484 -0.97116 1.08321 -0.43795 1.20746
68 4PX -0.00633 0.01019 -0.00413 0.00295 0.00120
69 4PY -0.00754 0.00900 -0.00701 -0.00675 -0.01704
70 4PZ -0.01726 0.02232 0.00870 0.00966 -0.00645
71 5PX -0.30685 0.20301 0.01218 0.00166 0.37632
72 5PY -0.26116 0.00858 0.27858 0.28685 -0.21735
73 5PZ -0.41945 0.29962 0.28747 0.28227 0.29584
74 6 H 1S -0.07919 -0.00096 0.01055 0.02173 -0.02048
75 2S -2.74999 -1.47017 -0.63821 -0.88404 0.86163
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77 4PX 0.00633 0.01019 -0.00413 0.00295 -0.00120
78 4PY 0.00754 0.00900 -0.00701 -0.00675 0.01704
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21 22 23 24 25
V V V V V
Eigenvalues -- 0.28109 0.28158 0.32613 0.33844 0.38386
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7 5PZ 0.25897 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.39238 0.41990 0.43687 0.43973 0.46338
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V V V V V
Eigenvalues -- 0.47188 0.51825 0.55307 0.57663 0.60960
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V V V V V
Eigenvalues -- 0.62702 0.63435 0.65531 0.66202 0.68225
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80 5PX 0.33126 0.19039 2.40675 2.35645 1.85357
81 5PY 0.05272 -1.00720 1.74561 1.79885 1.44344
82 5PZ -2.57640 -0.67904 -1.42913 -4.88494 -1.94003
41 42 43 44 45
V V V V V
Eigenvalues -- 0.73033 0.74477 0.75632 0.91035 0.96380
1 1 C 1S -0.03671 0.00000 -0.02624 0.02709 0.00000
2 2S 0.13498 0.00000 0.07047 0.13188 0.00000
3 3S -2.75304 0.00000 -0.74365 -2.54948 0.00000
4 4S -1.56955 0.00000 0.29181 -1.14637 0.00000
5 5PX -0.01131 0.00000 -0.02341 -0.37333 0.00000
6 5PY -0.28043 0.00000 -0.14923 -0.38382 0.00000
7 5PZ 0.00000 0.04144 0.00000 0.00000 -0.62956
8 6PX 0.86155 0.00000 -0.83818 1.39597 0.00000
9 6PY -2.33977 0.00000 -1.57509 5.14650 0.00000
10 6PZ 0.00000 -2.20670 0.00000 0.00000 3.39737
11 7PX -0.65378 0.00000 0.68052 0.20022 0.00000
12 7PY -0.56723 0.00000 -0.60646 1.06429 0.00000
13 7PZ 0.00000 0.66075 0.00000 0.00000 1.67115
14 8D 0 0.02423 0.00000 0.03341 0.17489 0.00000
15 8D+1 0.00000 -0.00593 0.00000 0.00000 0.22294
16 8D-1 0.00000 -0.01594 0.00000 0.00000 0.20382
17 8D+2 0.06262 0.00000 0.00995 0.07550 0.00000
18 8D-2 -0.00490 0.00000 0.03483 0.03743 0.00000
19 9D 0 -0.37866 0.00000 -2.20437 -0.21749 0.00000
20 9D+1 0.00000 -2.66063 0.00000 0.00000 -1.15157
21 9D-1 0.00000 2.78369 0.00000 0.00000 -0.43628
22 9D+2 -3.04147 0.00000 -0.59828 0.80401 0.00000
23 9D-2 -1.69471 0.00000 2.70424 0.62968 0.00000
24 2 O 1S 0.03154 0.00000 0.04708 -0.04302 0.00000
25 2S 0.00292 0.00000 -0.05497 -0.05446 0.00000
26 3S -1.09712 0.00000 -1.07959 1.36964 0.00000
27 4S -0.28434 0.00000 -1.85527 1.88770 0.00000
28 5PX 0.04937 0.00000 0.04574 0.14730 0.00000
29 5PY -0.26388 0.00000 -0.08828 0.00332 0.00000
30 5PZ 0.00000 0.18447 0.00000 0.00000 -0.05155
31 6PX 0.00226 0.00000 0.86785 -0.37082 0.00000
32 6PY -1.18329 0.00000 -0.69438 1.41205 0.00000
33 6PZ 0.00000 0.94052 0.00000 0.00000 -0.43722
34 7PX 0.71149 0.00000 0.42085 -0.76078 0.00000
35 7PY -0.87297 0.00000 -1.29879 1.06620 0.00000
36 7PZ 0.00000 0.02379 0.00000 0.00000 -1.39929
37 8D 0 0.00884 0.00000 -0.01722 0.00306 0.00000
38 8D+1 0.00000 -0.00669 0.00000 0.00000 0.00232
39 8D-1 0.00000 -0.03383 0.00000 0.00000 0.01428
40 8D+2 -0.01111 0.00000 0.02374 -0.01782 0.00000
41 8D-2 0.01884 0.00000 -0.04138 0.01205 0.00000
42 9D 0 -0.03527 0.00000 -0.10722 -0.29091 0.00000
43 9D+1 0.00000 0.03541 0.00000 0.00000 -0.23134
44 9D-1 0.00000 0.23982 0.00000 0.00000 -0.50688
45 9D+2 -0.09540 0.00000 0.08703 -0.71644 0.00000
46 9D-2 -0.09479 0.00000 0.08257 -0.06312 0.00000
47 3 H 1S -0.02134 0.00000 -0.08173 -0.13745 0.00000
48 2S 4.98669 0.00000 -0.52720 0.49231 0.00000
49 3S -0.46464 0.00000 0.74870 -0.11735 0.00000
50 4PX -0.01175 0.00000 0.00573 0.07670 0.00000
51 4PY -0.01974 0.00000 -0.01566 -0.08151 0.00000
52 4PZ 0.00000 0.01586 0.00000 0.00000 -0.06330
53 5PX 0.92494 0.00000 -0.49337 0.18708 0.00000
54 5PY -2.09471 0.00000 1.62137 -0.48012 0.00000
55 5PZ 0.00000 -2.10792 0.00000 0.00000 -1.23728
56 4 H 1S -0.16996 0.00000 0.25611 -0.12374 0.00000
57 2S -3.56191 0.00000 -0.96310 2.89597 0.00000
58 3S -0.63891 0.00000 -0.67483 0.73535 0.00000
59 4PX -0.03410 0.00000 0.07895 -0.12474 0.00000
60 4PY 0.02463 0.00000 -0.07040 0.02108 0.00000
61 4PZ 0.00000 -0.02278 0.00000 0.00000 0.01973
62 5PX 1.49462 0.00000 0.32159 -0.71448 0.00000
63 5PY -0.83170 0.00000 0.42263 0.79334 0.00000
64 5PZ 0.00000 0.05108 0.00000 0.00000 0.63156
65 5 H 1S -0.03860 -0.02181 0.02056 0.07751 0.36470
66 2S 1.92563 4.26560 2.33767 -1.52205 -2.17666
67 3S 0.77442 -0.74233 -0.06587 -0.16153 -1.00140
68 4PX -0.00177 -0.01450 0.00387 0.01672 0.11161
69 4PY -0.01413 -0.01257 -0.00602 0.02719 0.14355
70 4PZ 0.01002 -0.00964 0.00750 0.08368 0.14718
71 5PX 0.96221 0.46988 -1.32588 -0.37926 0.62643
72 5PY -0.52624 -2.24904 -1.50617 -0.69678 0.23373
73 5PZ -0.51150 -1.51158 0.37528 0.60454 0.06381
74 6 H 1S -0.03860 0.02181 0.02056 0.07751 -0.36470
75 2S 1.92563 -4.26560 2.33767 -1.52205 2.17666
76 3S 0.77442 0.74233 -0.06587 -0.16153 1.00140
77 4PX -0.00177 0.01450 0.00387 0.01672 -0.11161
78 4PY -0.01413 0.01257 -0.00602 0.02719 -0.14355
79 4PZ -0.01002 -0.00964 -0.00750 -0.08368 0.14718
80 5PX 0.96221 -0.46988 -1.32588 -0.37926 -0.62643
81 5PY -0.52624 2.24904 -1.50617 -0.69678 -0.23373
82 5PZ 0.51150 -1.51158 -0.37528 -0.60454 0.06381
46 47 48 49 50
V V V V V
Eigenvalues -- 1.00078 1.04384 1.11154 1.19365 1.23169
1 1 C 1S 0.00238 0.03714 0.02372 0.00000 -0.00642
2 2S 0.03844 -0.18235 -0.64132 0.00000 0.20810
3 3S -0.53523 0.57904 3.19857 0.00000 -0.18530
4 4S 1.16891 2.75038 4.92396 0.00000 -3.17120
5 5PX 0.24012 0.62569 -0.33513 0.00000 0.17414
6 5PY 0.09883 -0.41349 -0.07390 0.00000 -0.04019
7 5PZ 0.00000 0.00000 0.00000 0.62668 0.00000
8 6PX -0.02981 -2.80590 2.36319 0.00000 0.44958
9 6PY 1.24585 3.45151 -1.64266 0.00000 -0.07407
10 6PZ 0.00000 0.00000 0.00000 -5.16944 0.00000
11 7PX 0.14237 -0.90546 0.95800 0.00000 0.07535
12 7PY -0.13986 0.63379 -0.58571 0.00000 0.59022
13 7PZ 0.00000 0.00000 0.00000 -0.78946 0.00000
14 8D 0 -0.12618 -0.04405 0.13660 0.00000 0.03442
15 8D+1 0.00000 0.00000 0.00000 -0.02480 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.01141 0.00000
17 8D+2 0.08908 0.26829 0.06637 0.00000 -0.03272
18 8D-2 -0.09842 -0.04258 0.06413 0.00000 0.11228
19 9D 0 0.01553 0.90543 -1.09245 0.00000 -0.49414
20 9D+1 0.00000 0.00000 0.00000 0.32262 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.81817 0.00000
22 9D+2 0.04338 -0.28338 -0.50526 0.00000 0.43568
23 9D-2 2.97665 0.31774 -0.24845 0.00000 -1.97789
24 2 O 1S 0.01191 -0.02603 0.01518 0.00000 -0.02426
25 2S 0.10511 -0.06509 0.10880 0.00000 0.01068
26 3S -1.13316 1.07385 -1.22395 0.00000 1.01025
27 4S -8.51974 -0.24255 -3.56102 0.00000 6.57368
28 5PX 0.17024 -0.16942 0.05709 0.00000 -0.16232
29 5PY -0.02510 0.00125 0.01040 0.00000 -0.12261
30 5PZ 0.00000 0.00000 0.00000 -0.11729 0.00000
31 6PX -0.10658 0.26878 -0.24234 0.00000 0.18255
32 6PY 0.49374 0.74165 -0.49035 0.00000 -0.04447
33 6PZ 0.00000 0.00000 0.00000 0.20408 0.00000
34 7PX -2.03273 0.20656 -0.48368 0.00000 0.46480
35 7PY -1.22846 -0.26218 -0.40284 0.00000 0.60929
36 7PZ 0.00000 0.00000 0.00000 -0.34715 0.00000
37 8D 0 0.02226 -0.02052 0.00505 0.00000 -0.02540
38 8D+1 0.00000 0.00000 0.00000 0.00955 0.00000
39 8D-1 0.00000 0.00000 0.00000 -0.00087 0.00000
40 8D+2 -0.01767 0.00144 -0.01857 0.00000 0.00696
41 8D-2 0.00612 -0.02427 0.02246 0.00000 0.00188
42 9D 0 0.48548 -0.23471 0.43169 0.00000 0.48299
43 9D+1 0.00000 0.00000 0.00000 -0.80622 0.00000
44 9D-1 0.00000 0.00000 0.00000 -0.42640 0.00000
45 9D+2 -0.53431 -0.13407 0.23577 0.00000 -0.14251
46 9D-2 0.41057 0.09922 -0.19251 0.00000 -1.15745
47 3 H 1S 0.17547 0.48585 0.55683 0.00000 -0.30373
48 2S 3.28767 -2.82590 0.29149 0.00000 -1.31773
49 3S -0.20870 -0.98361 0.33270 0.00000 0.48736
50 4PX -0.10993 -0.31651 -0.06577 0.00000 0.01361
51 4PY 0.05408 0.08070 -0.05518 0.00000 -0.05020
52 4PZ 0.00000 0.00000 0.00000 -0.02399 0.00000
53 5PX 1.56651 -0.19993 0.33742 0.00000 -0.54783
54 5PY 0.81092 -0.32189 -0.14580 0.00000 -0.60834
55 5PZ 0.00000 0.00000 0.00000 0.87140 0.00000
56 4 H 1S -0.48874 0.21002 -0.21662 0.00000 0.11780
57 2S 9.51561 1.29412 0.19940 0.00000 -5.32544
58 3S 0.28853 0.33784 -0.47934 0.00000 0.11673
59 4PX -0.26694 0.10433 -0.08731 0.00000 0.09415
60 4PY 0.02141 -0.13351 0.06852 0.00000 -0.09761
61 4PZ 0.00000 0.00000 0.00000 -0.06113 0.00000
62 5PX -1.49132 -0.33339 -0.15951 0.00000 1.39410
63 5PY 2.16258 1.05344 -0.63599 0.00000 -0.73785
64 5PZ 0.00000 0.00000 0.00000 0.23431 0.00000
65 5 H 1S -0.20393 0.27403 0.64335 0.24667 -0.07952
66 2S -1.02107 -1.27450 -2.09438 5.44961 0.99879
67 3S -0.03618 -0.16017 -0.65478 0.57259 0.01644
68 4PX -0.00717 0.05529 0.10334 -0.04566 0.01239
69 4PY -0.04379 -0.03478 0.04060 -0.03569 0.00663
70 4PZ -0.09779 0.01449 0.19080 -0.11557 -0.05303
71 5PX 0.14925 0.87493 -0.47396 -1.17334 -0.18027
72 5PY -0.67044 -0.48649 0.16333 -0.76215 0.48010
73 5PZ 0.95969 -0.17796 0.50562 -1.12928 -0.05581
74 6 H 1S -0.20393 0.27403 0.64335 -0.24667 -0.07952
75 2S -1.02107 -1.27450 -2.09438 -5.44961 0.99879
76 3S -0.03618 -0.16017 -0.65478 -0.57259 0.01644
77 4PX -0.00717 0.05529 0.10334 0.04566 0.01239
78 4PY -0.04379 -0.03478 0.04060 0.03569 0.00663
79 4PZ 0.09779 -0.01449 -0.19080 -0.11557 0.05303
80 5PX 0.14925 0.87493 -0.47396 1.17334 -0.18027
81 5PY -0.67044 -0.48649 0.16333 0.76215 0.48010
82 5PZ -0.95969 0.17796 -0.50562 -1.12928 0.05581
51 52 53 54 55
V V V V V
Eigenvalues -- 1.23181 1.37170 1.42867 1.52410 1.61340
1 1 C 1S 0.00000 -0.00284 0.00000 0.01061 0.02286
2 2S 0.00000 0.09948 0.00000 -0.15904 0.15037
3 3S 0.00000 0.33986 0.00000 -3.41765 -1.05538
4 4S 0.00000 0.31801 0.00000 -1.94187 -1.14844
5 5PX 0.00000 -0.52303 0.00000 -0.10124 0.10552
6 5PY 0.00000 -0.28296 0.00000 0.74180 0.17477
7 5PZ 0.31506 0.00000 0.33777 0.00000 0.00000
8 6PX 0.00000 6.99362 0.00000 2.94530 0.36535
9 6PY 0.00000 2.10910 0.00000 -4.53011 1.85534
10 6PZ -1.27915 0.00000 -5.74274 0.00000 0.00000
11 7PX 0.00000 1.56874 0.00000 0.11956 0.24893
12 7PY 0.00000 0.16593 0.00000 -0.71441 0.25314
13 7PZ -0.33107 0.00000 -1.41903 0.00000 0.00000
14 8D 0 0.00000 -0.26124 0.00000 -0.26113 -0.29145
15 8D+1 0.00601 0.00000 0.43031 0.00000 0.00000
16 8D-1 0.08080 0.00000 0.22380 0.00000 0.00000
17 8D+2 0.00000 0.21333 0.00000 0.03278 0.44477
18 8D-2 0.00000 -0.08506 0.00000 0.00783 0.00425
19 9D 0 0.00000 1.72126 0.00000 0.60523 2.04604
20 9D+1 -0.70145 0.00000 -2.26001 0.00000 0.00000
21 9D-1 -0.82118 0.00000 -1.06459 0.00000 0.00000
22 9D+2 0.00000 -0.76240 0.00000 -1.76545 -0.39752
23 9D-2 0.00000 1.32746 0.00000 -0.53775 -0.54664
24 2 O 1S 0.00000 -0.01548 0.00000 0.00263 -0.03104
25 2S 0.00000 -0.09713 0.00000 0.11955 0.34129
26 3S 0.00000 1.15114 0.00000 -0.99622 -0.51073
27 4S 0.00000 0.86672 0.00000 1.60717 -0.16224
28 5PX 0.00000 -0.36838 0.00000 -0.06680 0.15654
29 5PY 0.00000 -0.17663 0.00000 0.51577 -0.35728
30 5PZ -0.20691 0.00000 0.41042 0.00000 0.00000
31 6PX 0.00000 0.58689 0.00000 0.23945 -0.93407
32 6PY 0.00000 0.38792 0.00000 -1.56240 1.66289
33 6PZ 0.21049 0.00000 -0.48157 0.00000 0.00000
34 7PX 0.00000 0.18888 0.00000 0.90037 -1.02784
35 7PY 0.00000 -0.58333 0.00000 -0.33303 0.70838
36 7PZ 0.11415 0.00000 0.33728 0.00000 0.00000
37 8D 0 0.00000 -0.02974 0.00000 0.01987 0.03919
38 8D+1 -0.00998 0.00000 0.00182 0.00000 0.00000
39 8D-1 0.00722 0.00000 -0.02314 0.00000 0.00000
40 8D+2 0.00000 0.00866 0.00000 0.04947 -0.04534
41 8D-2 0.00000 -0.00903 0.00000 0.00097 0.04639
42 9D 0 0.00000 0.19362 0.00000 -0.55138 -0.78026
43 9D+1 0.88668 0.00000 0.30145 0.00000 0.00000
44 9D-1 -0.88696 0.00000 0.52114 0.00000 0.00000
45 9D+2 0.00000 0.08843 0.00000 -0.71645 0.35740
46 9D-2 0.00000 0.08013 0.00000 -0.49423 -0.56230
47 3 H 1S 0.00000 0.68259 0.00000 0.68652 0.25343
48 2S 0.00000 10.25043 0.00000 6.39492 0.62220
49 3S 0.00000 1.27952 0.00000 0.32421 0.04467
50 4PX 0.00000 0.06436 0.00000 -0.02383 -0.04491
51 4PY 0.00000 0.05277 0.00000 -0.07450 -0.14743
52 4PZ 0.03662 0.00000 -0.15919 0.00000 0.00000
53 5PX 0.00000 2.65894 0.00000 1.53408 -0.33507
54 5PY 0.00000 -1.11487 0.00000 -0.60530 -0.03273
55 5PZ -0.21349 0.00000 -0.26673 0.00000 0.00000
56 4 H 1S 0.00000 0.20393 0.00000 0.02311 -0.70262
57 2S 0.00000 -0.86193 0.00000 -4.08299 4.28495
58 3S 0.00000 -0.46561 0.00000 -0.58892 0.37410
59 4PX 0.00000 0.23683 0.00000 0.10535 -0.44542
60 4PY 0.00000 -0.04064 0.00000 -0.01177 0.09072
61 4PZ 0.04382 0.00000 0.06791 0.00000 0.00000
62 5PX 0.00000 0.21074 0.00000 1.38165 -1.24366
63 5PY 0.00000 0.20089 0.00000 -0.14822 0.67657
64 5PZ -0.90018 0.00000 0.22502 0.00000 0.00000
65 5 H 1S 0.05349 -0.54940 0.81012 0.13929 -0.14334
66 2S 2.68056 -5.62911 6.87622 0.36151 -1.10835
67 3S 0.23845 -0.56778 0.93985 0.44111 0.00376
68 4PX -0.05112 0.11402 0.05418 0.08887 0.04890
69 4PY -0.00577 0.02621 0.06081 -0.07795 -0.01829
70 4PZ -0.05560 -0.03629 -0.04708 -0.04167 -0.07959
71 5PX -0.09178 0.64333 -0.56702 0.24850 0.65855
72 5PY -0.17963 0.41064 -0.75029 0.63043 0.46061
73 5PZ -0.68581 1.35577 -1.33153 -0.42843 -0.34906
74 6 H 1S -0.05349 -0.54940 -0.81012 0.13929 -0.14334
75 2S -2.68056 -5.62911 -6.87622 0.36151 -1.10835
76 3S -0.23845 -0.56778 -0.93985 0.44111 0.00376
77 4PX 0.05112 0.11402 -0.05418 0.08887 0.04890
78 4PY 0.00577 0.02621 -0.06081 -0.07795 -0.01829
79 4PZ -0.05560 0.03629 -0.04708 0.04167 0.07959
80 5PX 0.09178 0.64333 0.56702 0.24850 0.65855
81 5PY 0.17963 0.41064 0.75029 0.63043 0.46061
82 5PZ -0.68581 -1.35577 -1.33153 0.42843 0.34906
56 57 58 59 60
V V V V V
Eigenvalues -- 1.71538 1.76565 1.77701 1.79294 1.88014
1 1 C 1S 0.00000 -0.06179 0.00000 -0.04920 0.00000
2 2S 0.00000 -0.61173 0.00000 -0.37544 0.00000
3 3S 0.00000 6.17335 0.00000 3.74361 0.00000
4 4S 0.00000 3.77721 0.00000 1.49264 0.00000
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6 5PY 0.00000 -0.43462 0.00000 -0.30946 0.00000
7 5PZ 0.06424 0.00000 -0.03507 0.00000 -0.01248
8 6PX 0.00000 1.74440 0.00000 -1.48815 0.00000
9 6PY 0.00000 0.19771 0.00000 -0.72021 0.00000
10 6PZ -0.96666 0.00000 -1.23382 0.00000 0.13084
11 7PX 0.00000 -0.14715 0.00000 -0.37266 0.00000
12 7PY 0.00000 -0.30820 0.00000 0.07302 0.00000
13 7PZ -0.44137 0.00000 -0.03421 0.00000 0.06687
14 8D 0 0.00000 -0.25263 0.00000 -0.44327 0.00000
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16 8D-1 0.70510 0.00000 0.01519 0.00000 -0.00576
17 8D+2 0.00000 -0.22496 0.00000 -0.06340 0.00000
18 8D-2 0.00000 -0.37438 0.00000 0.74860 0.00000
19 9D 0 0.00000 0.89092 0.00000 0.88488 0.00000
20 9D+1 1.89700 0.00000 -1.03660 0.00000 -0.05346
21 9D-1 -1.52079 0.00000 1.68619 0.00000 -0.01581
22 9D+2 0.00000 -0.20130 0.00000 -0.33407 0.00000
23 9D-2 0.00000 0.03980 0.00000 -2.74948 0.00000
24 2 O 1S 0.00000 0.04506 0.00000 0.03142 0.00000
25 2S 0.00000 -0.26616 0.00000 -0.26053 0.00000
26 3S 0.00000 -0.38955 0.00000 0.24669 0.00000
27 4S 0.00000 -3.71141 0.00000 0.04948 0.00000
28 5PX 0.00000 0.43337 0.00000 0.32084 0.00000
29 5PY 0.00000 0.24245 0.00000 0.12931 0.00000
30 5PZ 0.09309 0.00000 -0.84255 0.00000 0.02696
31 6PX 0.00000 -1.33829 0.00000 -1.01385 0.00000
32 6PY 0.00000 -1.13791 0.00000 -1.01253 0.00000
33 6PZ -0.30267 0.00000 1.99523 0.00000 -0.05112
34 7PX 0.00000 0.28826 0.00000 0.06756 0.00000
35 7PY 0.00000 -1.34624 0.00000 0.16565 0.00000
36 7PZ 0.11875 0.00000 0.04327 0.00000 -0.06163
37 8D 0 0.00000 -0.00847 0.00000 -0.01854 0.00000
38 8D+1 0.00432 0.00000 0.00570 0.00000 -0.00253
39 8D-1 -0.02801 0.00000 0.02247 0.00000 0.00100
40 8D+2 0.00000 -0.02945 0.00000 0.00757 0.00000
41 8D-2 0.00000 -0.00185 0.00000 -0.04319 0.00000
42 9D 0 0.00000 0.19734 0.00000 0.31450 0.00000
43 9D+1 -0.17281 0.00000 0.10631 0.00000 0.01482
44 9D-1 0.29763 0.00000 0.74677 0.00000 -0.01685
45 9D+2 0.00000 0.44042 0.00000 0.19469 0.00000
46 9D-2 0.00000 -0.48587 0.00000 0.21768 0.00000
47 3 H 1S 0.00000 0.15978 0.00000 -0.27213 0.00000
48 2S 0.00000 0.33078 0.00000 -3.31342 0.00000
49 3S 0.00000 -0.66437 0.00000 -0.44681 0.00000
50 4PX 0.00000 0.10625 0.00000 -0.10004 0.00000
51 4PY 0.00000 0.44979 0.00000 -0.19640 0.00000
52 4PZ 0.24578 0.00000 -0.18106 0.00000 0.66453
53 5PX 0.00000 -0.35599 0.00000 -1.17432 0.00000
54 5PY 0.00000 -0.53057 0.00000 -0.86865 0.00000
55 5PZ 1.34308 0.00000 -0.33899 0.00000 -0.61351
56 4 H 1S 0.00000 0.20229 0.00000 0.50487 0.00000
57 2S 0.00000 1.05759 0.00000 -2.28602 0.00000
58 3S 0.00000 -0.41790 0.00000 0.11230 0.00000
59 4PX 0.00000 -0.26219 0.00000 0.04369 0.00000
60 4PY 0.00000 -0.22167 0.00000 0.14779 0.00000
61 4PZ 0.08639 0.00000 0.06247 0.00000 -0.04917
62 5PX 0.00000 -0.11264 0.00000 0.66188 0.00000
63 5PY 0.00000 0.79068 0.00000 -1.08774 0.00000
64 5PZ -0.23216 0.00000 -0.17954 0.00000 0.08078
65 5 H 1S 0.03531 -0.31405 0.09376 -0.04874 0.00729
66 2S -0.30320 -2.64322 0.16797 0.38877 -0.10514
67 3S 0.41062 -0.05139 0.00119 -0.08123 -0.06202
68 4PX -0.19227 0.08071 0.04098 0.16242 0.57999
69 4PY 0.36214 -0.03159 0.24124 0.23236 0.03235
70 4PZ -0.06238 0.05635 -0.12918 -0.15339 -0.33220
71 5PX -0.62162 0.26356 0.44382 0.62245 -0.46245
72 5PY 0.52508 0.48940 -1.01497 0.41023 -0.00086
73 5PZ 0.30779 0.40603 0.31164 -0.69431 0.31183
74 6 H 1S -0.03531 -0.31405 -0.09376 -0.04874 -0.00729
75 2S 0.30320 -2.64322 -0.16797 0.38877 0.10514
76 3S -0.41062 -0.05139 -0.00119 -0.08123 0.06202
77 4PX 0.19227 0.08071 -0.04098 0.16242 -0.57999
78 4PY -0.36214 -0.03159 -0.24124 0.23236 -0.03235
79 4PZ -0.06238 -0.05635 -0.12918 0.15339 -0.33220
80 5PX 0.62162 0.26356 -0.44382 0.62245 0.46245
81 5PY -0.52508 0.48940 1.01497 0.41023 0.00086
82 5PZ 0.30779 -0.40603 0.31164 0.69431 0.31183
61 62 63 64 65
V V V V V
Eigenvalues -- 1.89793 2.08513 2.10471 2.11231 2.18121
1 1 C 1S -0.18753 -0.18268 0.00000 -0.00889 0.00000
2 2S -1.99950 -2.12646 0.00000 -0.17532 0.00000
3 3S 12.19800 12.06538 0.00000 2.61398 0.00000
4 4S 3.05604 2.64295 0.00000 0.48243 0.00000
5 5PX 0.05118 -0.04814 0.00000 0.05354 0.00000
6 5PY 0.01509 0.05954 0.00000 -0.21862 0.00000
7 5PZ 0.00000 0.00000 0.36769 0.00000 -0.00601
8 6PX -0.35618 -0.10003 0.00000 2.31095 0.00000
9 6PY -1.47856 4.69240 0.00000 1.28669 0.00000
10 6PZ 0.00000 0.00000 -2.14199 0.00000 -5.79779
11 7PX -0.12893 0.01876 0.00000 -0.30921 0.00000
12 7PY 0.26700 0.58909 0.00000 -0.01290 0.00000
13 7PZ 0.00000 0.00000 -0.68717 0.00000 -0.23750
14 8D 0 -0.28944 0.49847 0.00000 -0.08484 0.00000
15 8D+1 0.00000 0.00000 -0.39460 0.00000 0.16943
16 8D-1 0.00000 0.00000 -0.30170 0.00000 0.41194
17 8D+2 -0.37373 0.53256 0.00000 0.27169 0.00000
18 8D-2 -0.18456 0.19102 0.00000 -0.24149 0.00000
19 9D 0 -0.05346 0.19388 0.00000 0.77881 0.00000
20 9D+1 0.00000 0.00000 0.38806 0.00000 -1.11803
21 9D-1 0.00000 0.00000 -0.27205 0.00000 0.04740
22 9D+2 -0.00125 0.52761 0.00000 -0.26942 0.00000
23 9D-2 -0.01545 0.53197 0.00000 -0.20785 0.00000
24 2 O 1S 0.02562 -0.03239 0.00000 -0.01403 0.00000
25 2S -0.01328 0.10322 0.00000 -0.14835 0.00000
26 3S -0.95812 0.52891 0.00000 0.91518 0.00000
27 4S 1.48698 0.85630 0.00000 0.61179 0.00000
28 5PX -0.33154 0.01712 0.00000 0.04651 0.00000
29 5PY -0.18190 0.12838 0.00000 0.33173 0.00000
30 5PZ 0.00000 0.00000 0.01514 0.00000 -0.31756
31 6PX 1.16223 -0.12995 0.00000 -0.28742 0.00000
32 6PY -1.45128 0.80658 0.00000 -0.30968 0.00000
33 6PZ 0.00000 0.00000 -0.55705 0.00000 1.15469
34 7PX 0.20336 -0.21284 0.00000 0.26399 0.00000
35 7PY 0.26691 0.77205 0.00000 -0.14086 0.00000
36 7PZ 0.00000 0.00000 0.36272 0.00000 0.22670
37 8D 0 0.01118 0.02147 0.00000 0.02060 0.00000
38 8D+1 0.00000 0.00000 0.04520 0.00000 0.00745
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40 8D+2 -0.02872 0.07683 0.00000 -0.00563 0.00000
41 8D-2 0.03875 -0.03154 0.00000 0.03746 0.00000
42 9D 0 -0.31906 -0.09328 0.00000 0.19174 0.00000
43 9D+1 0.00000 0.00000 -0.63812 0.00000 -0.09633
44 9D-1 0.00000 0.00000 -0.01089 0.00000 0.82433
45 9D+2 0.15794 -0.39831 0.00000 0.39967 0.00000
46 9D-2 -0.47347 0.16284 0.00000 -0.07661 0.00000
47 3 H 1S -0.36132 -0.61263 0.00000 0.08005 0.00000
48 2S -4.20390 -4.30829 0.00000 2.57733 0.00000
49 3S -0.49329 -0.29406 0.00000 -0.58516 0.00000
50 4PX -0.16846 -0.02552 0.00000 -0.13797 0.00000
51 4PY 0.02279 0.01264 0.00000 -0.80508 0.00000
52 4PZ 0.00000 0.00000 -0.17016 0.00000 0.71276
53 5PX -1.21382 -1.36075 0.00000 0.69827 0.00000
54 5PY 1.09723 0.37541 0.00000 -0.20413 0.00000
55 5PZ 0.00000 0.00000 0.35577 0.00000 -0.43998
56 4 H 1S -0.71214 0.23566 0.00000 0.01954 0.00000
57 2S -2.87514 1.57072 0.00000 -0.98412 0.00000
58 3S 0.03244 0.46017 0.00000 -0.14492 0.00000
59 4PX 0.05726 0.04247 0.00000 -0.13046 0.00000
60 4PY 0.20945 0.14848 0.00000 -0.46576 0.00000
61 4PZ 0.00000 0.00000 1.17287 0.00000 0.23210
62 5PX 0.93369 -0.50680 0.00000 0.36244 0.00000
63 5PY -0.63677 0.46672 0.00000 0.01880 0.00000
64 5PZ 0.00000 0.00000 -0.34680 0.00000 -0.16096
65 5 H 1S -0.22758 -0.79381 0.20895 -0.35777 0.59411
66 2S -3.13764 -5.00136 2.50960 -2.55830 6.25540
67 3S -0.37543 -0.56828 0.68579 0.24781 -0.09407
68 4PX -0.13417 0.13668 0.19696 -0.41643 -0.13663
69 4PY 0.36074 -0.34812 0.10683 0.10073 -0.49249
70 4PZ 0.08403 0.00882 0.10581 0.13168 0.39753
71 5PX 0.54522 0.66924 -0.72723 0.79746 -0.68105
72 5PY 0.65601 0.56207 -0.42490 0.26538 -0.82225
73 5PZ 0.73916 1.57922 -0.78333 0.47424 -1.70441
74 6 H 1S -0.22758 -0.79381 -0.20895 -0.35777 -0.59411
75 2S -3.13764 -5.00136 -2.50960 -2.55830 -6.25540
76 3S -0.37543 -0.56828 -0.68579 0.24781 0.09407
77 4PX -0.13417 0.13668 -0.19696 -0.41643 0.13663
78 4PY 0.36074 -0.34812 -0.10683 0.10073 0.49249
79 4PZ -0.08403 -0.00882 0.10581 -0.13168 0.39753
80 5PX 0.54522 0.66924 0.72723 0.79746 0.68105
81 5PY 0.65601 0.56207 0.42490 0.26538 0.82225
82 5PZ -0.73916 -1.57922 -0.78333 -0.47424 -1.70441
66 67 68 69 70
V V V V V
Eigenvalues -- 2.23684 2.25702 2.31389 2.40464 2.53095
1 1 C 1S 0.01111 0.00000 0.02553 -0.03592 -0.04196
2 2S 0.05200 0.00000 0.33016 0.07926 -0.52312
3 3S -1.25438 0.00000 -3.45016 3.29699 -1.01964
4 4S 0.26905 0.00000 -0.89061 1.06555 0.53369
5 5PX -0.63582 0.00000 0.26601 0.04497 0.17705
6 5PY 0.05051 0.00000 0.03734 -0.07834 0.71805
7 5PZ 0.00000 0.58966 0.00000 0.00000 0.00000
8 6PX 7.02103 0.00000 3.32834 1.67063 1.57703
9 6PY 0.13524 0.00000 0.14478 0.69020 1.68725
10 6PZ 0.00000 -5.23458 0.00000 0.00000 0.00000
11 7PX 0.55551 0.00000 0.02471 0.16833 0.33660
12 7PY -0.21337 0.00000 0.04732 -0.17745 0.15852
13 7PZ 0.00000 -0.34158 0.00000 0.00000 0.00000
14 8D 0 0.34409 0.00000 -0.06286 -0.63522 0.36708
15 8D+1 0.00000 -0.31344 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.53120 0.00000 0.00000 0.00000
17 8D+2 -0.30052 0.00000 0.56377 -0.80509 0.18555
18 8D-2 0.38713 0.00000 -0.05086 -0.03886 -0.19919
19 9D 0 1.19235 0.00000 0.29056 0.66299 0.19661
20 9D+1 0.00000 -1.12908 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.71975 0.00000 0.00000 0.00000
22 9D+2 -0.73593 0.00000 -0.74024 0.53021 0.16571
23 9D-2 0.61464 0.00000 -0.04148 0.25641 -0.19905
24 2 O 1S 0.01426 0.00000 -0.00658 0.02679 -0.02056
25 2S 0.12074 0.00000 -0.26120 0.14896 0.37586
26 3S -0.74361 0.00000 0.68649 -0.56007 -0.05324
27 4S -1.05389 0.00000 0.25170 -0.31025 -0.44286
28 5PX 0.05177 0.00000 0.13719 0.13266 0.69100
29 5PY -0.11274 0.00000 0.11961 -0.25352 -0.53390
30 5PZ 0.00000 -0.05150 0.00000 0.00000 0.00000
31 6PX -0.64192 0.00000 -0.94019 -0.51191 -1.63216
32 6PY 0.46774 0.00000 -0.01666 -0.37444 2.24044
33 6PZ 0.00000 0.30172 0.00000 0.00000 0.00000
34 7PX 0.12355 0.00000 -0.00222 -0.09591 -0.23942
35 7PY -0.26483 0.00000 -0.02649 0.33414 0.40831
36 7PZ 0.00000 -0.14913 0.00000 0.00000 0.00000
37 8D 0 -0.01454 0.00000 -0.00336 -0.02844 0.01801
38 8D+1 0.00000 -0.00715 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.08365 0.00000 0.00000 0.00000
40 8D+2 -0.00575 0.00000 0.07104 0.00060 0.03759
41 8D-2 -0.05784 0.00000 -0.02071 -0.00477 0.01415
42 9D 0 -0.15969 0.00000 0.10459 0.27763 -0.13626
43 9D+1 0.00000 0.59412 0.00000 0.00000 0.00000
44 9D-1 0.00000 -0.25427 0.00000 0.00000 0.00000
45 9D+2 -0.02718 0.00000 -0.69567 0.16178 -1.02071
46 9D-2 0.10001 0.00000 -0.85459 -0.29233 0.03994
47 3 H 1S 1.28654 0.00000 0.53421 0.15427 0.26984
48 2S 10.21394 0.00000 4.95071 0.75838 1.13418
49 3S 0.44131 0.00000 -0.12586 -0.00037 0.20353
50 4PX -0.52567 0.00000 0.15528 -0.29441 0.04337
51 4PY 0.23144 0.00000 0.27433 -0.44584 -0.15529
52 4PZ 0.00000 0.11294 0.00000 0.00000 0.00000
53 5PX 3.38482 0.00000 1.23588 0.46399 0.31340
54 5PY -1.13341 0.00000 -0.84716 0.30733 -0.37944
55 5PZ 0.00000 -0.13577 0.00000 0.00000 0.00000
56 4 H 1S 0.27022 0.00000 0.49370 0.16557 0.89189
57 2S 1.12268 0.00000 -0.77087 0.85819 2.03733
58 3S -0.24191 0.00000 -0.05928 -0.01724 0.31414
59 4PX -0.25470 0.00000 0.20863 0.17735 0.69836
60 4PY -0.14650 0.00000 1.01054 0.40068 -0.32410
61 4PZ 0.00000 -0.67759 0.00000 0.00000 0.00000
62 5PX -0.47344 0.00000 0.36854 -0.39091 -1.22921
63 5PY 0.30460 0.00000 -0.38525 0.08967 0.32345
64 5PZ 0.00000 -0.02007 0.00000 0.00000 0.00000
65 5 H 1S -0.48070 0.85784 -0.15946 -0.19629 -0.17718
66 2S -4.59081 6.31537 -0.59624 -2.61628 -1.38931
67 3S -0.12312 0.25535 0.21172 -0.10039 -0.28821
68 4PX -0.28423 0.10615 -0.50638 0.00263 0.08916
69 4PY -0.01564 0.30340 0.16755 -0.58288 0.28995
70 4PZ -0.17056 0.36975 0.20799 0.43172 0.11774
71 5PX 0.79115 -0.83088 0.29524 0.23080 0.02818
72 5PY 0.75213 -0.93259 -0.24275 0.72216 0.09812
73 5PZ 1.18150 -1.85717 0.10459 0.38657 0.29882
74 6 H 1S -0.48070 -0.85784 -0.15946 -0.19629 -0.17718
75 2S -4.59081 -6.31537 -0.59624 -2.61628 -1.38931
76 3S -0.12312 -0.25535 0.21172 -0.10039 -0.28821
77 4PX -0.28423 -0.10615 -0.50638 0.00263 0.08916
78 4PY -0.01564 -0.30340 0.16755 -0.58288 0.28995
79 4PZ 0.17056 0.36975 -0.20799 -0.43172 -0.11774
80 5PX 0.79115 0.83088 0.29524 0.23080 0.02818
81 5PY 0.75213 0.93259 -0.24275 0.72216 0.09812
82 5PZ -1.18150 -1.85717 -0.10459 -0.38657 -0.29882
71 72 73 74 75
V V V V V
Eigenvalues -- 2.61872 2.69799 2.77224 2.88790 2.89467
1 1 C 1S 0.00000 -0.01821 -0.03631 0.00309 0.00000
2 2S 0.00000 0.47795 0.57414 -0.73942 0.00000
3 3S 0.00000 -0.91193 0.24193 -1.65358 0.00000
4 4S 0.00000 0.28739 1.43263 -0.72652 0.00000
5 5PX 0.00000 0.21557 0.00828 0.90441 0.00000
6 5PY 0.00000 0.45190 0.80552 0.02008 0.00000
7 5PZ 0.09359 0.00000 0.00000 0.00000 1.15053
8 6PX 0.00000 1.17062 -1.83975 0.36759 0.00000
9 6PY 0.00000 2.21159 2.31327 -0.32247 0.00000
10 6PZ -0.80143 0.00000 0.00000 0.00000 3.16959
11 7PX 0.00000 0.26720 -0.30680 0.26798 0.00000
12 7PY 0.00000 0.29689 0.21002 -0.09894 0.00000
13 7PZ -0.27934 0.00000 0.00000 0.00000 0.79585
14 8D 0 0.00000 0.75114 0.03217 0.44015 0.00000
15 8D+1 -0.84175 0.00000 0.00000 0.00000 1.27717
16 8D-1 0.85614 0.00000 0.00000 0.00000 1.07568
17 8D+2 0.00000 -0.04226 0.72944 -0.76785 0.00000
18 8D-2 0.00000 -0.63195 0.79021 0.86478 0.00000
19 9D 0 0.00000 0.49998 -0.54040 -0.75365 0.00000
20 9D+1 -0.64303 0.00000 0.00000 0.00000 -0.24708
21 9D-1 0.67311 0.00000 0.00000 0.00000 0.36604
22 9D+2 0.00000 0.17703 0.49141 0.55087 0.00000
23 9D-2 0.00000 -0.33527 0.76217 0.42722 0.00000
24 2 O 1S 0.00000 0.00715 -0.01971 0.03968 0.00000
25 2S 0.00000 -0.61927 -0.49365 0.12720 0.00000
26 3S 0.00000 0.85371 1.22314 -1.57876 0.00000
27 4S 0.00000 -0.37556 -0.76979 -0.77151 0.00000
28 5PX 0.00000 -0.16720 -0.17840 -0.27374 0.00000
29 5PY 0.00000 0.02170 -0.06773 -0.21856 0.00000
30 5PZ -0.15763 0.00000 0.00000 0.00000 0.03708
31 6PX 0.00000 -1.66152 0.66702 -0.57742 0.00000
32 6PY 0.00000 1.22384 1.57487 1.14713 0.00000
33 6PZ 1.01645 0.00000 0.00000 0.00000 -0.06179
34 7PX 0.00000 -0.74047 -0.00327 -0.37572 0.00000
35 7PY 0.00000 0.32808 -0.03277 0.32687 0.00000
36 7PZ 0.18871 0.00000 0.00000 0.00000 -0.39719
37 8D 0 0.00000 -0.02591 0.02782 -0.04152 0.00000
38 8D+1 -0.01805 0.00000 0.00000 0.00000 0.03589
39 8D-1 -0.06455 0.00000 0.00000 0.00000 -0.08169
40 8D+2 0.00000 0.14176 0.01220 0.03917 0.00000
41 8D-2 0.00000 0.01819 -0.08394 -0.11377 0.00000
42 9D 0 0.00000 0.04551 -0.05202 0.26017 0.00000
43 9D+1 0.42566 0.00000 0.00000 0.00000 -0.15852
44 9D-1 0.61547 0.00000 0.00000 0.00000 0.19804
45 9D+2 0.00000 -0.68160 -0.32261 -0.54429 0.00000
46 9D-2 0.00000 -0.45941 1.12544 0.99182 0.00000
47 3 H 1S 0.00000 0.21074 -0.77160 1.33142 0.00000
48 2S 0.00000 0.06427 -2.10817 0.11051 0.00000
49 3S 0.00000 0.01193 -0.38641 0.24470 0.00000
50 4PX 0.00000 -0.36250 -0.37288 1.45283 0.00000
51 4PY 0.00000 -0.50566 0.59631 -0.26202 0.00000
52 4PZ -0.84954 0.00000 0.00000 0.00000 0.04785
53 5PX 0.00000 -0.01179 -0.15740 -0.04960 0.00000
54 5PY 0.00000 -0.25372 0.01837 0.29555 0.00000
55 5PZ -0.02238 0.00000 0.00000 0.00000 -0.65073
56 4 H 1S 0.00000 1.05483 0.20646 1.24622 0.00000
57 2S 0.00000 1.83732 1.67586 1.93322 0.00000
58 3S 0.00000 0.21613 0.09672 0.09886 0.00000
59 4PX 0.00000 -0.65223 -0.32975 -0.72175 0.00000
60 4PY 0.00000 0.58084 -0.59743 -0.20403 0.00000
61 4PZ -0.34130 0.00000 0.00000 0.00000 0.01261
62 5PX 0.00000 -0.24682 -0.49720 -0.63601 0.00000
63 5PY 0.00000 0.10827 0.43107 0.02450 0.00000
64 5PZ 0.06807 0.00000 0.00000 0.00000 0.24950
65 5 H 1S 0.16719 -0.48402 -0.40293 -0.07964 -1.52861
66 2S 0.16380 -0.78790 -0.34358 0.60965 -2.51244
67 3S 0.20029 -0.15204 -0.07334 -0.01587 -0.48863
68 4PX 0.54371 0.55533 0.06781 -0.04146 0.50572
69 4PY -0.52116 0.35628 0.08187 -0.04880 0.40908
70 4PZ 0.04899 0.09593 0.84825 0.20032 0.96621
71 5PX 0.12016 -0.07458 -0.08609 -0.54898 0.48753
72 5PY -0.13256 -0.17536 -0.44892 0.00487 0.24834
73 5PZ 0.09728 0.05826 0.10998 0.17127 0.30756
74 6 H 1S -0.16719 -0.48402 -0.40293 -0.07964 1.52861
75 2S -0.16380 -0.78790 -0.34358 0.60965 2.51244
76 3S -0.20029 -0.15204 -0.07334 -0.01587 0.48863
77 4PX -0.54371 0.55533 0.06781 -0.04146 -0.50572
78 4PY 0.52116 0.35628 0.08187 -0.04880 -0.40908
79 4PZ 0.04899 -0.09593 -0.84825 -0.20032 0.96621
80 5PX -0.12016 -0.07458 -0.08609 -0.54898 -0.48753
81 5PY 0.13256 -0.17536 -0.44892 0.00487 -0.24834
82 5PZ 0.09728 -0.05826 -0.10998 -0.17127 0.30756
76 77 78 79 80
V V V V V
Eigenvalues -- 3.04937 3.15243 3.73638 3.75570 3.79098
1 1 C 1S 0.00653 0.08116 0.00000 -0.01432 0.00000
2 2S -0.71625 -0.18573 0.00000 -0.03420 0.00000
3 3S -3.69455 -4.50956 0.00000 -0.08626 0.00000
4 4S -0.61983 -2.35129 0.00000 0.43838 0.00000
5 5PX -0.69603 0.07049 0.00000 -0.09836 0.00000
6 5PY 0.34896 0.40418 0.00000 -0.04815 0.00000
7 5PZ 0.00000 0.00000 -0.04637 0.00000 0.10608
8 6PX -2.49229 0.64994 0.00000 -1.38180 0.00000
9 6PY 2.35112 3.84538 0.00000 -0.22430 0.00000
10 6PZ 0.00000 0.00000 0.49034 0.00000 1.28767
11 7PX -0.43950 -0.17277 0.00000 -0.13340 0.00000
12 7PY 0.26372 0.68154 0.00000 -0.14235 0.00000
13 7PZ 0.00000 0.00000 0.27442 0.00000 0.21621
14 8D 0 -0.92290 0.27640 0.00000 -0.14426 0.00000
15 8D+1 0.00000 0.00000 -0.01197 0.00000 0.06899
16 8D-1 0.00000 0.00000 0.01227 0.00000 0.18531
17 8D+2 0.61198 0.08434 0.00000 -0.04816 0.00000
18 8D-2 -0.66921 0.13659 0.00000 -0.20056 0.00000
19 9D 0 -0.06284 1.06584 0.00000 0.05868 0.00000
20 9D+1 0.00000 0.00000 0.54773 0.00000 0.24356
21 9D-1 0.00000 0.00000 -0.02972 0.00000 -0.53574
22 9D+2 0.68709 0.73223 0.00000 -0.00075 0.00000
23 9D-2 0.78739 -0.36073 0.00000 0.50805 0.00000
24 2 O 1S 0.01507 -0.11369 0.00000 0.01951 0.00000
25 2S -0.40366 -2.29500 0.00000 0.25750 0.00000
26 3S -0.00234 7.04020 0.00000 -1.06724 0.00000
27 4S -2.19174 5.85897 0.00000 -1.46475 0.00000
28 5PX -0.11151 0.11894 0.00000 -0.07817 0.00000
29 5PY -0.36347 -0.32201 0.00000 -0.03486 0.00000
30 5PZ 0.00000 0.00000 0.03764 0.00000 0.09951
31 6PX -1.57162 1.14819 0.00000 -0.06326 0.00000
32 6PY 2.84226 2.12351 0.00000 0.13147 0.00000
33 6PZ 0.00000 0.00000 -0.18272 0.00000 -0.47143
34 7PX -0.84922 0.55747 0.00000 -0.10045 0.00000
35 7PY 0.15944 0.82417 0.00000 0.12007 0.00000
36 7PZ 0.00000 0.00000 -0.35960 0.00000 -0.23321
37 8D 0 -0.15407 0.23982 0.00000 0.76043 0.00000
38 8D+1 0.00000 0.00000 1.19704 0.00000 -0.20595
39 8D-1 0.00000 0.00000 0.19901 0.00000 1.20740
40 8D+2 0.19158 -0.04363 0.00000 -0.19798 0.00000
41 8D-2 -0.07284 0.07525 0.00000 -0.91940 0.00000
42 9D 0 0.33956 -0.85917 0.00000 -0.38839 0.00000
43 9D+1 0.00000 0.00000 -0.81250 0.00000 0.08700
44 9D-1 0.00000 0.00000 -0.14614 0.00000 -0.92527
45 9D+2 -1.52964 0.00139 0.00000 0.05839 0.00000
46 9D-2 0.72502 -0.46771 0.00000 0.77462 0.00000
47 3 H 1S -1.06635 0.56486 0.00000 -0.18187 0.00000
48 2S -1.21690 0.40616 0.00000 -0.98702 0.00000
49 3S -0.39709 -0.00059 0.00000 -0.12265 0.00000
50 4PX -0.50872 0.28014 0.00000 -0.10085 0.00000
51 4PY 0.15866 -0.23916 0.00000 -0.03757 0.00000
52 4PZ 0.00000 0.00000 0.02991 0.00000 -0.02193
53 5PX 0.03386 0.00300 0.00000 -0.19501 0.00000
54 5PY 0.30263 -0.38695 0.00000 0.43343 0.00000
55 5PZ 0.00000 0.00000 0.20394 0.00000 -0.02034
56 4 H 1S 1.89229 -1.38986 0.00000 0.24476 0.00000
57 2S 5.18410 -2.74437 0.00000 1.67715 0.00000
58 3S 0.50593 0.15592 0.00000 0.08086 0.00000
59 4PX -0.64712 0.48996 0.00000 -0.14260 0.00000
60 4PY 0.01231 -0.19907 0.00000 0.08012 0.00000
61 4PZ 0.00000 0.00000 -0.07903 0.00000 0.10377
62 5PX -1.18935 0.74109 0.00000 -0.55652 0.00000
63 5PY 1.03196 -0.12106 0.00000 0.11445 0.00000
64 5PZ 0.00000 0.00000 0.38215 0.00000 -0.17357
65 5 H 1S 0.98239 0.02929 -0.09951 0.15466 -0.25516
66 2S 0.97079 -0.54427 -0.70951 0.45320 -0.55182
67 3S 0.10786 0.11617 -0.18184 0.01694 -0.08427
68 4PX -0.43444 -0.02448 -0.03067 0.01853 0.04217
69 4PY -0.36925 -0.23902 -0.01924 -0.00553 -0.00669
70 4PZ -0.49995 -0.18353 -0.03480 -0.08369 0.05368
71 5PX 0.08848 0.18048 -0.10319 0.00660 0.01049
72 5PY -0.41834 0.09299 0.08944 -0.16611 0.27788
73 5PZ -0.00191 -0.11231 0.16708 -0.17595 -0.00168
74 6 H 1S 0.98239 0.02929 0.09951 0.15466 0.25516
75 2S 0.97079 -0.54427 0.70951 0.45320 0.55182
76 3S 0.10786 0.11617 0.18184 0.01694 0.08427
77 4PX -0.43444 -0.02448 0.03067 0.01853 -0.04217
78 4PY -0.36925 -0.23902 0.01924 -0.00553 0.00669
79 4PZ 0.49995 0.18353 -0.03480 0.08369 0.05368
80 5PX 0.08848 0.18048 0.10319 0.00660 -0.01049
81 5PY -0.41834 0.09299 -0.08944 -0.16611 -0.27788
82 5PZ 0.00191 0.11231 0.16708 0.17595 -0.00168
81 82
V V
Eigenvalues -- 3.89214 4.27963
1 1 C 1S 0.06541 -0.00556
2 2S 0.12519 -0.08551
3 3S 0.24429 0.64989
4 4S 0.88289 0.42236
5 5PX 0.00246 -0.03701
6 5PY 0.20240 0.04862
7 5PZ 0.00000 0.00000
8 6PX -0.42786 0.55313
9 6PY 1.92168 0.57937
10 6PZ 0.00000 0.00000
11 7PX 0.14938 -0.03211
12 7PY 0.11824 -0.02010
13 7PZ 0.00000 0.00000
14 8D 0 0.33486 -0.07214
15 8D+1 0.00000 0.00000
16 8D-1 0.00000 0.00000
17 8D+2 0.47239 0.17554
18 8D-2 -0.06901 -0.14258
19 9D 0 -0.04233 0.59091
20 9D+1 0.00000 0.00000
21 9D-1 0.00000 0.00000
22 9D+2 0.30654 -0.18183
23 9D-2 0.14399 -0.38056
24 2 O 1S -0.03457 0.05048
25 2S -0.38796 0.26990
26 3S 1.63714 -2.12342
27 4S -0.86542 -1.33676
28 5PX 0.01702 -0.24491
29 5PY 0.06934 0.09067
30 5PZ 0.00000 0.00000
31 6PX 0.03087 -1.98629
32 6PY 0.73374 0.68739
33 6PZ 0.00000 0.00000
34 7PX -0.27117 -0.35246
35 7PY -0.12589 0.02307
36 7PZ 0.00000 0.00000
37 8D 0 -0.72911 0.62873
38 8D+1 0.00000 0.00000
39 8D-1 0.00000 0.00000
40 8D+2 -0.92896 -0.88441
41 8D-2 -0.42456 0.77576
42 9D 0 0.38342 -0.07599
43 9D+1 0.00000 0.00000
44 9D-1 0.00000 0.00000
45 9D+2 0.50085 -0.08975
46 9D-2 0.28453 -0.40896
47 3 H 1S -0.22051 -0.01926
48 2S -0.99319 0.11129
49 3S 0.04562 -0.19105
50 4PX -0.06601 -0.17350
51 4PY -0.09851 0.04501
52 4PZ 0.00000 0.00000
53 5PX -0.25743 -0.15812
54 5PY -0.06970 -0.18827
55 5PZ 0.00000 0.00000
56 4 H 1S -0.12950 1.81121
57 2S 0.96194 2.24709
58 3S 0.00868 0.08557
59 4PX 0.05468 -1.09704
60 4PY 0.07882 0.49522
61 4PZ 0.00000 0.00000
62 5PX -0.28247 -0.70244
63 5PY -0.12212 0.32581
64 5PZ 0.00000 0.00000
65 5 H 1S -0.16420 -0.05868
66 2S -0.26678 -0.63166
67 3S -0.17729 0.02331
68 4PX 0.05976 -0.01407
69 4PY 0.03169 -0.00898
70 4PZ 0.04408 -0.05446
71 5PX -0.02052 0.22575
72 5PY -0.32278 0.18524
73 5PZ 0.13318 -0.01955
74 6 H 1S -0.16420 -0.05868
75 2S -0.26678 -0.63166
76 3S -0.17729 0.02331
77 4PX 0.05976 -0.01407
78 4PY 0.03169 -0.00898
79 4PZ -0.04408 0.05446
80 5PX -0.02052 0.22575
81 5PY -0.32278 0.18524
82 5PZ -0.13318 0.01955
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02916
2 2S -0.05018 0.14651
3 3S -0.04247 0.03931 0.01888
4 4S -0.00815 0.00227 0.00099 0.00152
5 5PX 0.00053 -0.00249 0.00319 -0.01521 0.19764
6 5PY -0.00767 0.01417 0.00372 0.00293 0.00156
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.00103 0.00242 0.00069 -0.00375 0.04427
9 6PY -0.01150 0.01478 -0.00121 0.00155 -0.01611
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00150 0.00302 0.00140 -0.00017 0.00145
12 7PY -0.00043 -0.00050 -0.00044 -0.00048 0.00313
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00048 -0.00120 0.00042 -0.00046 0.00886
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00037 -0.00102 -0.00003 0.00106 -0.00772
18 8D-2 0.00009 -0.00018 0.00106 -0.00089 0.00836
19 9D 0 -0.00048 0.00064 -0.00039 0.00130 -0.02171
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00307 0.00442 0.00034 -0.00088 0.00925
23 9D-2 -0.00090 0.00101 0.00041 0.00019 -0.00007
24 2 O 1S 0.00279 -0.00342 0.01990 0.00448 -0.00129
25 2S -0.00256 0.00156 -0.03241 -0.00621 0.00308
26 3S -0.00481 0.00356 -0.03021 -0.00830 0.00556
27 4S 0.00633 -0.01291 -0.00622 -0.00525 0.04135
28 5PX -0.00146 0.00122 -0.01760 0.00570 -0.00336
29 5PY -0.03095 0.06595 0.02962 -0.00073 0.00486
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX -0.00149 0.00344 -0.00310 0.00356 -0.00013
32 6PY -0.02611 0.04999 0.01641 -0.00001 -0.00081
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00179 -0.00316 -0.00279 0.00069 -0.00473
35 7PY -0.00207 0.00284 0.00170 -0.00098 0.01089
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00095 -0.00184 0.00015 -0.00008 0.00037
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39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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41 8D-2 -0.00052 0.00120 0.00085 -0.00025 0.00363
42 9D 0 0.00224 -0.00389 -0.00223 -0.00019 0.00143
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46 9D-2 -0.00166 0.00255 -0.00040 -0.00033 0.00725
47 3 H 1S -0.03555 0.07641 0.01633 0.01553 -0.17205
48 2S -0.00169 0.02182 -0.00083 0.01260 -0.14804
49 3S -0.00086 0.00338 0.00103 0.00016 -0.00115
50 4PX -0.00485 0.00983 0.00247 0.00083 -0.00807
51 4PY 0.00112 -0.00218 -0.00035 -0.00035 0.00462
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00127 0.00743 0.00042 0.00209 -0.02434
54 5PY -0.00061 -0.00100 0.00099 -0.00078 0.01082
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 4 H 1S 0.00476 -0.01420 -0.03492 0.00334 -0.01449
57 2S -0.00856 0.01456 0.00096 0.00472 -0.04211
58 3S -0.00075 0.00064 0.00058 -0.00038 0.00373
59 4PX -0.00069 0.00205 0.00528 -0.00007 0.00012
60 4PY -0.00018 0.00067 -0.00122 0.00009 -0.00045
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00342 -0.00575 -0.00152 -0.00032 0.00432
63 5PY -0.00072 0.00104 -0.00007 0.00098 -0.01161
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026
66 2S 0.00039 0.01638 0.00648 -0.00506 0.07507
67 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081
68 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284
69 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244
70 4PZ 0.00411 -0.00822 -0.00222 0.00022 -0.00525
71 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269
72 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519
73 5PZ -0.00027 -0.00392 -0.00134 0.00050 -0.00713
74 6 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026
75 2S 0.00039 0.01638 0.00648 -0.00506 0.07507
76 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081
77 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284
78 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244
79 4PZ -0.00411 0.00822 0.00222 -0.00022 0.00525
80 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269
81 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519
82 5PZ 0.00027 0.00392 0.00134 -0.00050 0.00713
6 7 8 9 10
6 5PY 0.14143
7 5PZ 0.00000 0.19210
8 6PX 0.00550 0.00000 0.01130
9 6PY 0.03596 0.00000 -0.00077 0.01534
10 6PZ 0.00000 0.04729 0.00000 0.00000 0.01662
11 7PX 0.00001 0.00000 0.00063 -0.00002 0.00000
12 7PY -0.00293 0.00000 0.00101 -0.00048 0.00000
13 7PZ 0.00000 0.00382 0.00000 0.00000 0.00314
14 8D 0 0.01079 0.00000 0.00232 0.00149 0.00000
15 8D+1 0.00000 0.01043 0.00000 0.00000 0.00293
16 8D-1 0.00000 0.00915 0.00000 0.00000 0.00474
17 8D+2 0.01718 0.00000 -0.00144 0.00435 0.00000
18 8D-2 0.00137 0.00000 0.00262 -0.00040 0.00000
19 9D 0 -0.00523 0.00000 -0.00439 0.00112 0.00000
20 9D+1 0.00000 -0.01349 0.00000 0.00000 -0.00234
21 9D-1 0.00000 0.00815 0.00000 0.00000 0.00107
22 9D+2 -0.01026 0.00000 0.00180 -0.00231 0.00000
23 9D-2 -0.00014 0.00000 -0.00043 -0.00034 0.00000
24 2 O 1S 0.01753 0.00000 -0.00444 -0.01449 0.00000
25 2S -0.03613 0.00000 0.01106 0.01897 0.00000
26 3S -0.03755 0.00000 0.01618 0.02112 0.00000
27 4S 0.00240 0.00000 0.01369 0.00167 0.00000
28 5PX -0.00608 0.00000 -0.01513 -0.00112 0.00000
29 5PY -0.16295 0.00000 -0.00802 -0.04579 0.00000
30 5PZ 0.00000 -0.00083 0.00000 0.00000 -0.04484
31 6PX -0.01105 0.00000 -0.00960 -0.00695 0.00000
32 6PY -0.10819 0.00000 -0.00649 -0.02693 0.00000
33 6PZ 0.00000 -0.00485 0.00000 0.00000 -0.03472
34 7PX 0.00027 0.00000 -0.00207 0.00058 0.00000
35 7PY -0.01310 0.00000 0.00186 -0.00445 0.00000
36 7PZ 0.00000 -0.01407 0.00000 0.00000 -0.00975
37 8D 0 0.00234 0.00000 0.00034 0.00018 0.00000
38 8D+1 0.00000 -0.00004 0.00000 0.00000 -0.00077
39 8D-1 0.00000 0.00304 0.00000 0.00000 0.00026
40 8D+2 0.00543 0.00000 -0.00036 0.00145 0.00000
41 8D-2 -0.00335 0.00000 0.00054 -0.00144 0.00000
42 9D 0 0.00252 0.00000 0.00048 0.00101 0.00000
43 9D+1 0.00000 0.00209 0.00000 0.00000 -0.00051
44 9D-1 0.00000 0.00618 0.00000 0.00000 0.00025
45 9D+2 0.00189 0.00000 0.00007 -0.00131 0.00000
46 9D-2 -0.00360 0.00000 0.00086 -0.00106 0.00000
47 3 H 1S 0.04103 0.00000 -0.03697 0.02994 0.00000
48 2S 0.03169 0.00000 -0.03264 0.02308 0.00000
49 3S -0.00038 0.00000 -0.00031 0.00009 0.00000
50 4PX 0.00363 0.00000 -0.00152 0.00234 0.00000
51 4PY 0.00208 0.00000 0.00110 -0.00010 0.00000
52 4PZ 0.00000 0.00576 0.00000 0.00000 0.00143
53 5PX 0.00602 0.00000 -0.00519 0.00462 0.00000
54 5PY -0.00572 0.00000 0.00182 -0.00327 0.00000
55 5PZ 0.00000 -0.00576 0.00000 0.00000 -0.00118
56 4 H 1S 0.02805 0.00000 -0.00818 0.02101 0.00000
57 2S -0.00166 0.00000 -0.01251 0.00307 0.00000
58 3S -0.00511 0.00000 0.00068 -0.00170 0.00000
59 4PX -0.00313 0.00000 0.00020 -0.00323 0.00000
60 4PY -0.00483 0.00000 -0.00067 -0.00059 0.00000
61 4PZ 0.00000 -0.00100 0.00000 0.00000 -0.00209
62 5PX 0.00259 0.00000 0.00086 -0.00023 0.00000
63 5PY -0.00218 0.00000 -0.00295 0.00037 0.00000
64 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00106
65 5 H 1S 0.05358 0.14390 0.02169 0.01263 0.03901
66 2S 0.02580 0.10802 0.01793 0.00087 0.02740
67 3S 0.00306 0.00367 0.00027 0.00070 0.00020
68 4PX -0.00203 -0.00522 0.00049 -0.00116 -0.00125
69 4PY 0.00171 -0.00504 -0.00058 0.00029 -0.00132
70 4PZ -0.00402 -0.00444 -0.00148 -0.00128 -0.00105
71 5PX -0.00044 -0.00273 -0.00268 0.00080 -0.00056
72 5PY -0.00413 -0.01089 -0.00098 -0.00068 -0.00104
73 5PZ -0.00191 -0.01497 -0.00180 -0.00011 -0.00301
74 6 H 1S 0.05358 -0.14390 0.02169 0.01263 -0.03901
75 2S 0.02580 -0.10802 0.01793 0.00087 -0.02740
76 3S 0.00306 -0.00367 0.00027 0.00070 -0.00020
77 4PX -0.00203 0.00522 0.00049 -0.00116 0.00125
78 4PY 0.00171 0.00504 -0.00058 0.00029 0.00132
79 4PZ 0.00402 -0.00444 0.00148 0.00128 -0.00105
80 5PX -0.00044 0.00273 -0.00268 0.00080 0.00056
81 5PY -0.00413 0.01089 -0.00098 -0.00068 0.00104
82 5PZ 0.00191 -0.01497 0.00180 0.00011 -0.00301
11 12 13 14 15
11 7PX 0.00021
12 7PY 0.00010 0.00027
13 7PZ 0.00000 0.00000 0.00105
14 8D 0 0.00008 -0.00010 0.00000 0.00129
15 8D+1 0.00000 0.00000 0.00037 0.00000 0.00059
16 8D-1 0.00000 0.00000 0.00128 0.00000 0.00068
17 8D+2 -0.00016 -0.00059 0.00000 0.00103 0.00000
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24 2 O 1S 0.00033 -0.00344 0.00000 0.00244 0.00000
25 2S 0.00005 0.00528 0.00000 -0.00497 0.00000
26 3S 0.00166 0.00698 0.00000 -0.00467 0.00000
27 4S 0.00103 0.00229 0.00000 0.00210 0.00000
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29 5PY 0.00161 0.00164 0.00000 -0.01261 0.00000
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58 3S 0.00009 0.00017 0.00000 -0.00021 0.00000
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65 5 H 1S 0.00225 0.00030 0.00444 0.00661 0.00807
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68 4PX 0.00006 0.00009 -0.00006 -0.00018 0.00019
69 4PY -0.00012 0.00011 -0.00004 -0.00014 0.00017
70 4PZ -0.00008 0.00010 -0.00006 -0.00015 0.00027
71 5PX -0.00029 -0.00001 -0.00005 -0.00012 0.00014
72 5PY -0.00005 -0.00009 -0.00045 -0.00077 0.00014
73 5PZ -0.00013 0.00005 -0.00030 -0.00065 0.00002
74 6 H 1S 0.00091 -0.00050 -0.00083 -0.00371 -0.00154
75 2S 0.00098 0.00044 -0.00101 -0.00327 0.00031
76 3S -0.00009 0.00014 -0.00018 -0.00030 0.00005
77 4PX 0.00006 0.00009 0.00006 0.00018 0.00019
78 4PY -0.00012 0.00011 0.00004 0.00014 0.00017
79 4PZ 0.00008 -0.00010 -0.00006 -0.00015 -0.00027
80 5PX -0.00029 -0.00001 0.00005 0.00012 0.00014
81 5PY -0.00005 -0.00009 0.00045 0.00077 0.00014
82 5PZ 0.00013 -0.00005 -0.00030 -0.00065 -0.00002
46 47 48 49 50
46 9D-2 0.00128
47 3 H 1S -0.00477 0.19802
48 2S -0.00427 0.14886 0.12398
49 3S 0.00007 0.00261 0.00120 0.00010
50 4PX -0.00018 0.01268 0.00801 0.00026 0.00103
51 4PY 0.00001 -0.00461 -0.00338 -0.00009 -0.00029
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00059 0.02656 0.02119 0.00027 0.00158
54 5PY 0.00058 -0.01111 -0.00964 -0.00001 -0.00061
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 4 H 1S 0.01066 0.02814 0.04206 -0.00034 0.00056
57 2S 0.00191 0.04769 0.03845 0.00080 0.00267
58 3S 0.00021 -0.00430 -0.00406 0.00002 -0.00021
59 4PX -0.00126 -0.00151 -0.00383 0.00010 0.00002
60 4PY 0.00081 0.00039 0.00076 0.00006 -0.00002
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00005 -0.00576 -0.00318 -0.00016 -0.00049
63 5PY -0.00009 0.01040 0.00879 0.00012 0.00050
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262
66 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147
67 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006
68 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045
69 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009
70 4PZ -0.00027 -0.00045 0.00206 -0.00014 -0.00040
71 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028
72 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004
73 5PZ -0.00018 0.00397 0.00468 -0.00004 0.00000
74 6 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262
75 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147
76 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006
77 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045
78 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009
79 4PZ 0.00027 0.00045 -0.00206 0.00014 0.00040
80 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028
81 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004
82 5PZ 0.00018 -0.00397 -0.00468 0.00004 0.00000
51 52 53 54 55
51 4PY 0.00018
52 4PZ 0.00000 0.00017
53 5PX -0.00061 0.00000 0.00375
54 5PY 0.00018 0.00000 -0.00170 0.00104
55 5PZ 0.00000 -0.00017 0.00000 0.00000 0.00018
56 4 H 1S -0.00067 0.00000 0.00828 -0.00379 0.00000
57 2S -0.00142 0.00000 0.00671 -0.00167 0.00000
58 3S 0.00000 0.00000 -0.00068 0.00045 0.00000
59 4PX 0.00005 0.00000 -0.00086 0.00058 0.00000
60 4PY -0.00015 0.00000 0.00020 0.00013 0.00000
61 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00006
62 5PX 0.00023 0.00000 -0.00067 0.00017 0.00000
63 5PY -0.00033 0.00000 0.00146 -0.00049 0.00000
64 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003
65 5 H 1S 0.00155 0.00432 -0.00457 0.00196 -0.00414
66 2S 0.00190 0.00324 -0.00759 0.00314 -0.00320
67 3S 0.00008 0.00011 0.00000 -0.00010 -0.00014
68 4PX 0.00011 -0.00016 -0.00066 0.00026 0.00016
69 4PY 0.00003 -0.00015 0.00021 -0.00018 0.00015
70 4PZ -0.00005 -0.00013 0.00010 -0.00009 0.00014
71 5PX -0.00023 -0.00008 0.00133 -0.00072 0.00009
72 5PY -0.00012 -0.00032 0.00025 -0.00017 0.00041
73 5PZ -0.00014 -0.00045 0.00067 -0.00031 0.00048
74 6 H 1S 0.00155 -0.00432 -0.00457 0.00196 0.00414
75 2S 0.00190 -0.00324 -0.00759 0.00314 0.00320
76 3S 0.00008 -0.00011 0.00000 -0.00010 0.00014
77 4PX 0.00011 0.00016 -0.00066 0.00026 -0.00016
78 4PY 0.00003 0.00015 0.00021 -0.00018 -0.00015
79 4PZ 0.00005 -0.00013 -0.00010 0.00009 0.00014
80 5PX -0.00023 0.00008 0.00133 -0.00072 -0.00009
81 5PY -0.00012 0.00032 0.00025 -0.00017 -0.00041
82 5PZ 0.00014 -0.00045 -0.00067 0.00031 0.00048
56 57 58 59 60
56 4 H 1S 0.21465
57 2S 0.04067 0.02276
58 3S -0.00311 -0.00086 0.00028
59 4PX -0.02714 -0.00375 0.00037 0.00367
60 4PY 0.00961 0.00256 0.00009 -0.00118 0.00074
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00179 -0.00119 -0.00007 -0.00023 -0.00009
63 5PY 0.00347 0.00365 -0.00015 -0.00025 0.00029
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180
66 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109
67 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007
68 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001
69 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008
70 4PZ 0.00010 0.00038 -0.00002 0.00003 0.00007
71 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014
72 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013
73 5PZ 0.00228 0.00156 -0.00011 -0.00022 0.00014
74 6 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180
75 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109
76 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007
77 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001
78 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008
79 4PZ -0.00010 -0.00038 0.00002 -0.00003 -0.00007
80 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014
81 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013
82 5PZ -0.00228 -0.00156 0.00011 0.00022 -0.00014
61 62 63 64 65
61 4PZ 0.00069
62 5PX 0.00000 0.00040
63 5PY 0.00000 -0.00031 0.00081
64 5PZ 0.00034 0.00000 0.00000 0.00017
65 5 H 1S -0.00208 -0.00023 -0.00514 -0.00108 0.19696
66 2S -0.00086 0.00149 -0.00470 -0.00046 0.12854
67 3S 0.00024 0.00014 -0.00010 0.00012 0.00292
68 4PX 0.00001 0.00020 -0.00018 0.00001 -0.00559
69 4PY 0.00005 0.00013 0.00010 0.00003 -0.00598
70 4PZ 0.00001 0.00014 0.00031 0.00000 -0.01073
71 5PX -0.00003 -0.00016 0.00065 -0.00001 -0.00880
72 5PY -0.00055 -0.00014 0.00023 -0.00027 -0.01138
73 5PZ -0.00017 -0.00003 0.00045 -0.00008 -0.01621
74 6 H 1S 0.00208 -0.00023 -0.00514 0.00108 -0.02377
75 2S 0.00086 0.00149 -0.00470 0.00046 -0.03445
76 3S -0.00024 0.00014 -0.00010 -0.00012 -0.00157
77 4PX -0.00001 0.00020 -0.00018 -0.00001 0.00217
78 4PY -0.00005 0.00013 0.00010 -0.00003 0.00169
79 4PZ 0.00001 -0.00014 -0.00031 0.00000 0.00414
80 5PX 0.00003 -0.00016 0.00065 0.00001 -0.00489
81 5PY 0.00055 -0.00014 0.00023 0.00027 0.00257
82 5PZ -0.00017 0.00003 -0.00045 -0.00008 -0.00525
66 67 68 69 70
66 2S 0.09552
67 3S 0.00263 0.00026
68 4PX -0.00264 -0.00009 0.00035
69 4PY -0.00383 -0.00002 0.00019 0.00028
70 4PZ -0.00598 -0.00011 0.00034 0.00033 0.00079
71 5PX -0.00674 -0.00010 0.00001 0.00031 0.00060
72 5PY -0.00873 -0.00054 0.00037 0.00032 0.00063
73 5PZ -0.01177 -0.00040 0.00044 0.00055 0.00080
74 6 H 1S -0.03445 -0.00157 0.00217 0.00169 -0.00414
75 2S -0.02622 -0.00127 0.00322 0.00186 -0.00099
76 3S -0.00127 -0.00008 0.00012 0.00015 0.00007
77 4PX 0.00322 0.00012 0.00006 -0.00008 0.00010
78 4PY 0.00186 0.00015 -0.00008 0.00001 0.00010
79 4PZ 0.00099 -0.00007 -0.00010 -0.00010 -0.00058
80 5PX -0.00371 0.00004 -0.00014 0.00017 0.00047
81 5PY 0.00298 0.00034 -0.00025 -0.00020 0.00010
82 5PZ -0.00485 -0.00036 0.00038 0.00022 -0.00009
71 72 73 74 75
71 5PX 0.00100
72 5PY 0.00068 0.00160
73 5PZ 0.00076 0.00132 0.00166
74 6 H 1S -0.00489 0.00257 0.00525 0.19696
75 2S -0.00371 0.00298 0.00485 0.12854 0.09552
76 3S 0.00004 0.00034 0.00036 0.00292 0.00263
77 4PX -0.00014 -0.00025 -0.00038 -0.00559 -0.00264
78 4PY 0.00017 -0.00020 -0.00022 -0.00598 -0.00383
79 4PZ -0.00047 -0.00010 -0.00009 0.01073 0.00598
80 5PX 0.00092 0.00030 0.00030 -0.00880 -0.00674
81 5PY 0.00030 -0.00071 -0.00082 -0.01138 -0.00873
82 5PZ -0.00030 0.00082 0.00086 0.01621 0.01177
76 77 78 79 80
76 3S 0.00026
77 4PX -0.00009 0.00035
78 4PY -0.00002 0.00019 0.00028
79 4PZ 0.00011 -0.00034 -0.00033 0.00079
80 5PX -0.00010 0.00001 0.00031 -0.00060 0.00100
81 5PY -0.00054 0.00037 0.00032 -0.00063 0.00068
82 5PZ 0.00040 -0.00044 -0.00055 0.00080 -0.00076
81 82
81 5PY 0.00160
82 5PZ -0.00132 0.00166
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02916
2 2S -0.05018 0.14651
3 3S -0.04247 0.03931 0.01888
4 4S -0.00815 0.00227 0.00099 0.00152
5 5PX 0.00053 -0.00249 0.00319 -0.01521 0.19764
6 5PY -0.00767 0.01417 0.00372 0.00293 0.00156
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.00103 0.00242 0.00069 -0.00375 0.04427
9 6PY -0.01150 0.01478 -0.00121 0.00155 -0.01611
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00150 0.00302 0.00140 -0.00017 0.00145
12 7PY -0.00043 -0.00050 -0.00044 -0.00048 0.00313
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00048 -0.00120 0.00042 -0.00046 0.00886
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00037 -0.00102 -0.00003 0.00106 -0.00772
18 8D-2 0.00009 -0.00018 0.00106 -0.00089 0.00836
19 9D 0 -0.00048 0.00064 -0.00039 0.00130 -0.02171
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00307 0.00442 0.00034 -0.00088 0.00925
23 9D-2 -0.00090 0.00101 0.00041 0.00019 -0.00007
24 2 O 1S 0.00279 -0.00342 0.01990 0.00448 -0.00129
25 2S -0.00256 0.00156 -0.03241 -0.00621 0.00308
26 3S -0.00481 0.00356 -0.03021 -0.00830 0.00556
27 4S 0.00633 -0.01291 -0.00622 -0.00525 0.04135
28 5PX -0.00146 0.00122 -0.01760 0.00570 -0.00336
29 5PY -0.03095 0.06595 0.02962 -0.00073 0.00486
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX -0.00149 0.00344 -0.00310 0.00356 -0.00013
32 6PY -0.02611 0.04999 0.01641 -0.00001 -0.00081
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00179 -0.00316 -0.00279 0.00069 -0.00473
35 7PY -0.00207 0.00284 0.00170 -0.00098 0.01089
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00095 -0.00184 0.00015 -0.00008 0.00037
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00186 -0.00397 -0.00214 0.00023 -0.00060
41 8D-2 -0.00052 0.00120 0.00085 -0.00025 0.00363
42 9D 0 0.00224 -0.00389 -0.00223 -0.00019 0.00143
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00378 -0.00539 0.00060 -0.00003 0.00078
46 9D-2 -0.00166 0.00255 -0.00040 -0.00033 0.00725
47 3 H 1S -0.03555 0.07641 0.01633 0.01553 -0.17205
48 2S -0.00169 0.02182 -0.00083 0.01260 -0.14804
49 3S -0.00086 0.00338 0.00103 0.00016 -0.00115
50 4PX -0.00485 0.00983 0.00247 0.00083 -0.00807
51 4PY 0.00112 -0.00218 -0.00035 -0.00035 0.00462
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00127 0.00743 0.00042 0.00209 -0.02434
54 5PY -0.00061 -0.00100 0.00099 -0.00078 0.01082
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 4 H 1S 0.00476 -0.01420 -0.03492 0.00334 -0.01449
57 2S -0.00856 0.01456 0.00096 0.00472 -0.04211
58 3S -0.00075 0.00064 0.00058 -0.00038 0.00373
59 4PX -0.00069 0.00205 0.00528 -0.00007 0.00012
60 4PY -0.00018 0.00067 -0.00122 0.00009 -0.00045
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00342 -0.00575 -0.00152 -0.00032 0.00432
63 5PY -0.00072 0.00104 -0.00007 0.00098 -0.01161
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026
66 2S 0.00039 0.01638 0.00648 -0.00506 0.07507
67 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081
68 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284
69 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244
70 4PZ 0.00411 -0.00822 -0.00222 0.00022 -0.00525
71 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269
72 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519
73 5PZ -0.00027 -0.00392 -0.00134 0.00050 -0.00713
74 6 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026
75 2S 0.00039 0.01638 0.00648 -0.00506 0.07507
76 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081
77 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284
78 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244
79 4PZ -0.00411 0.00822 0.00222 -0.00022 0.00525
80 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269
81 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519
82 5PZ 0.00027 0.00392 0.00134 -0.00050 0.00713
6 7 8 9 10
6 5PY 0.14143
7 5PZ 0.00000 0.19210
8 6PX 0.00550 0.00000 0.01130
9 6PY 0.03596 0.00000 -0.00077 0.01534
10 6PZ 0.00000 0.04729 0.00000 0.00000 0.01662
11 7PX 0.00001 0.00000 0.00063 -0.00002 0.00000
12 7PY -0.00293 0.00000 0.00101 -0.00048 0.00000
13 7PZ 0.00000 0.00382 0.00000 0.00000 0.00314
14 8D 0 0.01079 0.00000 0.00232 0.00149 0.00000
15 8D+1 0.00000 0.01043 0.00000 0.00000 0.00293
16 8D-1 0.00000 0.00915 0.00000 0.00000 0.00474
17 8D+2 0.01718 0.00000 -0.00144 0.00435 0.00000
18 8D-2 0.00137 0.00000 0.00262 -0.00040 0.00000
19 9D 0 -0.00523 0.00000 -0.00439 0.00112 0.00000
20 9D+1 0.00000 -0.01349 0.00000 0.00000 -0.00234
21 9D-1 0.00000 0.00815 0.00000 0.00000 0.00107
22 9D+2 -0.01026 0.00000 0.00180 -0.00231 0.00000
23 9D-2 -0.00014 0.00000 -0.00043 -0.00034 0.00000
24 2 O 1S 0.01753 0.00000 -0.00444 -0.01449 0.00000
25 2S -0.03613 0.00000 0.01106 0.01897 0.00000
26 3S -0.03755 0.00000 0.01618 0.02112 0.00000
27 4S 0.00240 0.00000 0.01369 0.00167 0.00000
28 5PX -0.00608 0.00000 -0.01513 -0.00112 0.00000
29 5PY -0.16295 0.00000 -0.00802 -0.04579 0.00000
30 5PZ 0.00000 -0.00083 0.00000 0.00000 -0.04484
31 6PX -0.01105 0.00000 -0.00960 -0.00695 0.00000
32 6PY -0.10819 0.00000 -0.00649 -0.02693 0.00000
33 6PZ 0.00000 -0.00485 0.00000 0.00000 -0.03472
34 7PX 0.00027 0.00000 -0.00207 0.00058 0.00000
35 7PY -0.01310 0.00000 0.00186 -0.00445 0.00000
36 7PZ 0.00000 -0.01407 0.00000 0.00000 -0.00975
37 8D 0 0.00234 0.00000 0.00034 0.00018 0.00000
38 8D+1 0.00000 -0.00004 0.00000 0.00000 -0.00077
39 8D-1 0.00000 0.00304 0.00000 0.00000 0.00026
40 8D+2 0.00543 0.00000 -0.00036 0.00145 0.00000
41 8D-2 -0.00335 0.00000 0.00054 -0.00144 0.00000
42 9D 0 0.00252 0.00000 0.00048 0.00101 0.00000
43 9D+1 0.00000 0.00209 0.00000 0.00000 -0.00051
44 9D-1 0.00000 0.00618 0.00000 0.00000 0.00025
45 9D+2 0.00189 0.00000 0.00007 -0.00131 0.00000
46 9D-2 -0.00360 0.00000 0.00086 -0.00106 0.00000
47 3 H 1S 0.04103 0.00000 -0.03697 0.02994 0.00000
48 2S 0.03169 0.00000 -0.03264 0.02308 0.00000
49 3S -0.00038 0.00000 -0.00031 0.00009 0.00000
50 4PX 0.00363 0.00000 -0.00152 0.00234 0.00000
51 4PY 0.00208 0.00000 0.00110 -0.00010 0.00000
52 4PZ 0.00000 0.00576 0.00000 0.00000 0.00143
53 5PX 0.00602 0.00000 -0.00519 0.00462 0.00000
54 5PY -0.00572 0.00000 0.00182 -0.00327 0.00000
55 5PZ 0.00000 -0.00576 0.00000 0.00000 -0.00118
56 4 H 1S 0.02805 0.00000 -0.00818 0.02101 0.00000
57 2S -0.00166 0.00000 -0.01251 0.00307 0.00000
58 3S -0.00511 0.00000 0.00068 -0.00170 0.00000
59 4PX -0.00313 0.00000 0.00020 -0.00323 0.00000
60 4PY -0.00483 0.00000 -0.00067 -0.00059 0.00000
61 4PZ 0.00000 -0.00100 0.00000 0.00000 -0.00209
62 5PX 0.00259 0.00000 0.00086 -0.00023 0.00000
63 5PY -0.00218 0.00000 -0.00295 0.00037 0.00000
64 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00106
65 5 H 1S 0.05358 0.14390 0.02169 0.01263 0.03901
66 2S 0.02580 0.10802 0.01793 0.00087 0.02740
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74 6 H 1S -0.00770 -0.01313 0.02778 -0.00410 0.00153
75 2S -0.00238 -0.01329 0.00817 -0.00232 0.00229
76 3S -0.00003 -0.00304 -0.00463 0.00009 -0.00030
77 4PX -0.00024 -0.00029 0.00011 -0.00003 0.00023
78 4PY -0.00001 -0.00276 -0.00065 0.00016 -0.00040
79 4PZ -0.00009 0.00019 -0.00020 -0.00027 0.00014
80 5PX -0.00238 -0.00186 0.00071 0.00009 -0.00079
81 5PY -0.00352 0.00121 0.01077 -0.00035 0.00002
82 5PZ -0.00104 -0.00008 -0.00419 -0.00041 0.00034
36 37 38 39 40
36 7PZ 0.00897
37 8D 0 0.00000 0.00020
38 8D+1 0.00096 0.00000 0.00012
39 8D-1 0.00040 0.00000 0.00007 0.00010
40 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00070
41 8D-2 0.00000 -0.00007 0.00000 0.00000 -0.00020
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00038
43 9D+1 0.00114 0.00000 0.00016 0.00013 0.00000
44 9D-1 0.00116 0.00000 0.00019 0.00022 0.00000
45 9D+2 0.00000 0.00034 0.00000 0.00000 -0.00011
46 9D-2 0.00000 -0.00042 0.00000 0.00000 0.00028
47 3 H 1S 0.00000 -0.00106 0.00000 0.00000 0.00067
48 2S 0.00000 -0.00065 0.00000 0.00000 0.00229
49 3S 0.00000 -0.00006 0.00000 0.00000 -0.00010
50 4PX 0.00000 -0.00010 0.00000 0.00000 -0.00011
51 4PY 0.00000 0.00010 0.00000 0.00000 0.00010
52 4PZ -0.00044 0.00000 0.00000 0.00009 0.00000
53 5PX 0.00000 -0.00018 0.00000 0.00000 0.00034
54 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00027
55 5PZ 0.00012 0.00000 -0.00004 -0.00012 0.00000
56 4 H 1S 0.00000 -0.00442 0.00000 0.00000 0.00993
57 2S 0.00000 -0.00143 0.00000 0.00000 0.00148
58 3S 0.00000 -0.00006 0.00000 0.00000 -0.00031
59 4PX 0.00000 0.00053 0.00000 0.00000 -0.00119
60 4PY 0.00000 -0.00037 0.00000 0.00000 0.00022
61 4PZ 0.00240 0.00000 0.00028 0.00017 0.00000
62 5PX 0.00000 0.00011 0.00000 0.00000 0.00032
63 5PY 0.00000 -0.00016 0.00000 0.00000 0.00007
64 5PZ 0.00121 0.00000 0.00014 0.00008 0.00000
65 5 H 1S -0.01507 0.00020 -0.00058 0.00193 -0.00069
66 2S -0.00893 0.00043 -0.00015 0.00163 0.00015
67 3S 0.00062 0.00005 0.00011 0.00013 0.00020
68 4PX 0.00034 0.00005 0.00000 -0.00009 0.00002
69 4PY 0.00047 0.00007 0.00001 -0.00007 0.00019
70 4PZ 0.00027 0.00005 -0.00001 -0.00007 0.00010
71 5PX 0.00005 0.00009 -0.00002 -0.00005 0.00002
72 5PY -0.00127 0.00008 -0.00025 -0.00033 -0.00029
73 5PZ 0.00024 -0.00003 -0.00010 -0.00030 0.00014
74 6 H 1S 0.01507 0.00020 0.00058 -0.00193 -0.00069
75 2S 0.00893 0.00043 0.00015 -0.00163 0.00015
76 3S -0.00062 0.00005 -0.00011 -0.00013 0.00020
77 4PX -0.00034 0.00005 0.00000 0.00009 0.00002
78 4PY -0.00047 0.00007 -0.00001 0.00007 0.00019
79 4PZ 0.00027 -0.00005 -0.00001 -0.00007 -0.00010
80 5PX -0.00005 0.00009 0.00002 0.00005 0.00002
81 5PY 0.00127 0.00008 0.00025 0.00033 -0.00029
82 5PZ 0.00024 0.00003 -0.00010 -0.00030 -0.00014
41 42 43 44 45
41 8D-2 0.00021
42 9D 0 -0.00015 0.00036
43 9D+1 0.00000 0.00000 0.00023
44 9D-1 0.00000 0.00000 0.00033 0.00052
45 9D+2 0.00002 -0.00013 0.00000 0.00000 0.00086
46 9D-2 0.00028 0.00009 0.00000 0.00000 -0.00061
47 3 H 1S -0.00331 -0.00233 0.00000 0.00000 -0.00330
48 2S -0.00338 -0.00039 0.00000 0.00000 -0.00198
49 3S 0.00004 -0.00014 0.00000 0.00000 -0.00011
50 4PX -0.00014 -0.00025 0.00000 0.00000 -0.00036
51 4PY 0.00001 0.00011 0.00000 0.00000 0.00018
52 4PZ 0.00000 0.00000 0.00006 0.00018 0.00000
53 5PX -0.00057 -0.00008 0.00000 0.00000 -0.00058
54 5PY 0.00043 -0.00018 0.00000 0.00000 0.00022
55 5PZ 0.00000 0.00000 -0.00011 -0.00025 0.00000
56 4 H 1S -0.00191 0.00572 0.00000 0.00000 -0.00897
57 2S -0.00030 -0.00041 0.00000 0.00000 -0.00186
58 3S 0.00022 -0.00015 0.00000 0.00000 -0.00001
59 4PX 0.00030 -0.00087 0.00000 0.00000 0.00131
60 4PY 0.00010 0.00010 0.00000 0.00000 -0.00058
61 4PZ 0.00000 0.00000 0.00037 0.00044 0.00000
62 5PX -0.00003 0.00025 0.00000 0.00000 0.00027
63 5PY -0.00012 -0.00013 0.00000 0.00000 -0.00020
64 5PZ 0.00000 0.00000 0.00018 0.00022 0.00000
65 5 H 1S 0.00091 -0.00050 0.00083 0.00371 -0.00154
66 2S 0.00098 0.00044 0.00101 0.00327 0.00031
67 3S -0.00009 0.00014 0.00018 0.00030 0.00005
68 4PX 0.00006 0.00009 -0.00006 -0.00018 0.00019
69 4PY -0.00012 0.00011 -0.00004 -0.00014 0.00017
70 4PZ -0.00008 0.00010 -0.00006 -0.00015 0.00027
71 5PX -0.00029 -0.00001 -0.00005 -0.00012 0.00014
72 5PY -0.00005 -0.00009 -0.00045 -0.00077 0.00014
73 5PZ -0.00013 0.00005 -0.00030 -0.00065 0.00002
74 6 H 1S 0.00091 -0.00050 -0.00083 -0.00371 -0.00154
75 2S 0.00098 0.00044 -0.00101 -0.00327 0.00031
76 3S -0.00009 0.00014 -0.00018 -0.00030 0.00005
77 4PX 0.00006 0.00009 0.00006 0.00018 0.00019
78 4PY -0.00012 0.00011 0.00004 0.00014 0.00017
79 4PZ 0.00008 -0.00010 -0.00006 -0.00015 -0.00027
80 5PX -0.00029 -0.00001 0.00005 0.00012 0.00014
81 5PY -0.00005 -0.00009 0.00045 0.00077 0.00014
82 5PZ 0.00013 -0.00005 -0.00030 -0.00065 -0.00002
46 47 48 49 50
46 9D-2 0.00128
47 3 H 1S -0.00477 0.19802
48 2S -0.00427 0.14886 0.12398
49 3S 0.00007 0.00261 0.00120 0.00010
50 4PX -0.00018 0.01268 0.00801 0.00026 0.00103
51 4PY 0.00001 -0.00461 -0.00338 -0.00009 -0.00029
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00059 0.02656 0.02119 0.00027 0.00158
54 5PY 0.00058 -0.01111 -0.00964 -0.00001 -0.00061
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 4 H 1S 0.01066 0.02814 0.04206 -0.00034 0.00056
57 2S 0.00191 0.04769 0.03845 0.00080 0.00267
58 3S 0.00021 -0.00430 -0.00406 0.00002 -0.00021
59 4PX -0.00126 -0.00151 -0.00383 0.00010 0.00002
60 4PY 0.00081 0.00039 0.00076 0.00006 -0.00002
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00005 -0.00576 -0.00318 -0.00016 -0.00049
63 5PY -0.00009 0.01040 0.00879 0.00012 0.00050
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262
66 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147
67 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006
68 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045
69 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009
70 4PZ -0.00027 -0.00045 0.00206 -0.00014 -0.00040
71 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028
72 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004
73 5PZ -0.00018 0.00397 0.00468 -0.00004 0.00000
74 6 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262
75 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147
76 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006
77 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045
78 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009
79 4PZ 0.00027 0.00045 -0.00206 0.00014 0.00040
80 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028
81 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004
82 5PZ 0.00018 -0.00397 -0.00468 0.00004 0.00000
51 52 53 54 55
51 4PY 0.00018
52 4PZ 0.00000 0.00017
53 5PX -0.00061 0.00000 0.00375
54 5PY 0.00018 0.00000 -0.00170 0.00104
55 5PZ 0.00000 -0.00017 0.00000 0.00000 0.00018
56 4 H 1S -0.00067 0.00000 0.00828 -0.00379 0.00000
57 2S -0.00142 0.00000 0.00671 -0.00167 0.00000
58 3S 0.00000 0.00000 -0.00068 0.00045 0.00000
59 4PX 0.00005 0.00000 -0.00086 0.00058 0.00000
60 4PY -0.00015 0.00000 0.00020 0.00013 0.00000
61 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00006
62 5PX 0.00023 0.00000 -0.00067 0.00017 0.00000
63 5PY -0.00033 0.00000 0.00146 -0.00049 0.00000
64 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003
65 5 H 1S 0.00155 0.00432 -0.00457 0.00196 -0.00414
66 2S 0.00190 0.00324 -0.00759 0.00314 -0.00320
67 3S 0.00008 0.00011 0.00000 -0.00010 -0.00014
68 4PX 0.00011 -0.00016 -0.00066 0.00026 0.00016
69 4PY 0.00003 -0.00015 0.00021 -0.00018 0.00015
70 4PZ -0.00005 -0.00013 0.00010 -0.00009 0.00014
71 5PX -0.00023 -0.00008 0.00133 -0.00072 0.00009
72 5PY -0.00012 -0.00032 0.00025 -0.00017 0.00041
73 5PZ -0.00014 -0.00045 0.00067 -0.00031 0.00048
74 6 H 1S 0.00155 -0.00432 -0.00457 0.00196 0.00414
75 2S 0.00190 -0.00324 -0.00759 0.00314 0.00320
76 3S 0.00008 -0.00011 0.00000 -0.00010 0.00014
77 4PX 0.00011 0.00016 -0.00066 0.00026 -0.00016
78 4PY 0.00003 0.00015 0.00021 -0.00018 -0.00015
79 4PZ 0.00005 -0.00013 -0.00010 0.00009 0.00014
80 5PX -0.00023 0.00008 0.00133 -0.00072 -0.00009
81 5PY -0.00012 0.00032 0.00025 -0.00017 -0.00041
82 5PZ 0.00014 -0.00045 -0.00067 0.00031 0.00048
56 57 58 59 60
56 4 H 1S 0.21465
57 2S 0.04067 0.02276
58 3S -0.00311 -0.00086 0.00028
59 4PX -0.02714 -0.00375 0.00037 0.00367
60 4PY 0.00961 0.00256 0.00009 -0.00118 0.00074
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00179 -0.00119 -0.00007 -0.00023 -0.00009
63 5PY 0.00347 0.00365 -0.00015 -0.00025 0.00029
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180
66 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109
67 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007
68 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001
69 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008
70 4PZ 0.00010 0.00038 -0.00002 0.00003 0.00007
71 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014
72 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013
73 5PZ 0.00228 0.00156 -0.00011 -0.00022 0.00014
74 6 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180
75 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109
76 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007
77 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001
78 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008
79 4PZ -0.00010 -0.00038 0.00002 -0.00003 -0.00007
80 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014
81 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013
82 5PZ -0.00228 -0.00156 0.00011 0.00022 -0.00014
61 62 63 64 65
61 4PZ 0.00069
62 5PX 0.00000 0.00040
63 5PY 0.00000 -0.00031 0.00081
64 5PZ 0.00034 0.00000 0.00000 0.00017
65 5 H 1S -0.00208 -0.00023 -0.00514 -0.00108 0.19696
66 2S -0.00086 0.00149 -0.00470 -0.00046 0.12854
67 3S 0.00024 0.00014 -0.00010 0.00012 0.00292
68 4PX 0.00001 0.00020 -0.00018 0.00001 -0.00559
69 4PY 0.00005 0.00013 0.00010 0.00003 -0.00598
70 4PZ 0.00001 0.00014 0.00031 0.00000 -0.01073
71 5PX -0.00003 -0.00016 0.00065 -0.00001 -0.00880
72 5PY -0.00055 -0.00014 0.00023 -0.00027 -0.01138
73 5PZ -0.00017 -0.00003 0.00045 -0.00008 -0.01621
74 6 H 1S 0.00208 -0.00023 -0.00514 0.00108 -0.02377
75 2S 0.00086 0.00149 -0.00470 0.00046 -0.03445
76 3S -0.00024 0.00014 -0.00010 -0.00012 -0.00157
77 4PX -0.00001 0.00020 -0.00018 -0.00001 0.00217
78 4PY -0.00005 0.00013 0.00010 -0.00003 0.00169
79 4PZ 0.00001 -0.00014 -0.00031 0.00000 0.00414
80 5PX 0.00003 -0.00016 0.00065 0.00001 -0.00489
81 5PY 0.00055 -0.00014 0.00023 0.00027 0.00257
82 5PZ -0.00017 0.00003 -0.00045 -0.00008 -0.00525
66 67 68 69 70
66 2S 0.09552
67 3S 0.00263 0.00026
68 4PX -0.00264 -0.00009 0.00035
69 4PY -0.00383 -0.00002 0.00019 0.00028
70 4PZ -0.00598 -0.00011 0.00034 0.00033 0.00079
71 5PX -0.00674 -0.00010 0.00001 0.00031 0.00060
72 5PY -0.00873 -0.00054 0.00037 0.00032 0.00063
73 5PZ -0.01177 -0.00040 0.00044 0.00055 0.00080
74 6 H 1S -0.03445 -0.00157 0.00217 0.00169 -0.00414
75 2S -0.02622 -0.00127 0.00322 0.00186 -0.00099
76 3S -0.00127 -0.00008 0.00012 0.00015 0.00007
77 4PX 0.00322 0.00012 0.00006 -0.00008 0.00010
78 4PY 0.00186 0.00015 -0.00008 0.00001 0.00010
79 4PZ 0.00099 -0.00007 -0.00010 -0.00010 -0.00058
80 5PX -0.00371 0.00004 -0.00014 0.00017 0.00047
81 5PY 0.00298 0.00034 -0.00025 -0.00020 0.00010
82 5PZ -0.00485 -0.00036 0.00038 0.00022 -0.00009
71 72 73 74 75
71 5PX 0.00100
72 5PY 0.00068 0.00160
73 5PZ 0.00076 0.00132 0.00166
74 6 H 1S -0.00489 0.00257 0.00525 0.19696
75 2S -0.00371 0.00298 0.00485 0.12854 0.09552
76 3S 0.00004 0.00034 0.00036 0.00292 0.00263
77 4PX -0.00014 -0.00025 -0.00038 -0.00559 -0.00264
78 4PY 0.00017 -0.00020 -0.00022 -0.00598 -0.00383
79 4PZ -0.00047 -0.00010 -0.00009 0.01073 0.00598
80 5PX 0.00092 0.00030 0.00030 -0.00880 -0.00674
81 5PY 0.00030 -0.00071 -0.00082 -0.01138 -0.00873
82 5PZ -0.00030 0.00082 0.00086 0.01621 0.01177
76 77 78 79 80
76 3S 0.00026
77 4PX -0.00009 0.00035
78 4PY -0.00002 0.00019 0.00028
79 4PZ 0.00011 -0.00034 -0.00033 0.00079
80 5PX -0.00010 0.00001 0.00031 -0.00060 0.00100
81 5PY -0.00054 0.00037 0.00032 -0.00063 0.00068
82 5PZ 0.00040 -0.00044 -0.00055 0.00080 -0.00076
81 82
81 5PY 0.00160
82 5PZ -0.00132 0.00166
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05832
2 2S -0.02069 0.29301
3 3S -0.01526 0.06293 0.03776
4 4S -0.00121 0.00193 0.00152 0.00304
5 5PX 0.00000 0.00000 0.00000 0.00000 0.39528
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04699
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00044
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.00006 0.00152 0.00031 0.00000
25 2S -0.00001 0.00029 -0.01432 -0.00248 0.00000
26 3S -0.00035 0.00180 -0.02655 -0.00699 0.00000
27 4S 0.00079 -0.00914 -0.00779 -0.00809 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00029
29 5PY -0.00028 0.01584 0.00728 -0.00005 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00005
32 6PY -0.00562 0.04819 0.01553 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00161
35 7PY -0.00035 0.00242 0.00208 -0.00089 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.00001 0.00024 -0.00001 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00003 0.00089 0.00019 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00062
42 9D 0 -0.00034 0.00179 0.00054 0.00001 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 -0.00100 0.00430 -0.00025 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00513
47 3 H 1S -0.00369 0.05142 0.01495 0.01053 0.12913
48 2S -0.00030 0.02059 -0.00122 0.01848 0.05929
49 3S -0.00008 0.00190 0.00115 0.00029 0.00008
50 4PX -0.00091 0.00755 0.00115 0.00009 0.00579
51 4PY -0.00006 0.00051 0.00005 0.00001 0.00163
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00034 0.00818 0.00048 0.00107 -0.00163
54 5PY 0.00005 0.00034 -0.00035 0.00012 0.00181
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 4 H 1S 0.00001 -0.00102 -0.01061 0.00153 -0.00082
57 2S -0.00052 0.00561 0.00075 0.00508 -0.00584
58 3S -0.00005 0.00028 0.00051 -0.00057 0.00016
59 4PX 0.00000 -0.00009 -0.00065 0.00000 0.00000
60 4PY 0.00000 0.00006 -0.00028 0.00001 -0.00004
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX -0.00023 0.00203 0.00076 0.00010 0.00030
63 5PY -0.00009 0.00069 -0.00006 0.00060 -0.00320
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S -0.00360 0.04930 0.01993 -0.00294 0.02745
66 2S 0.00007 0.01538 0.00948 -0.00742 0.01384
67 3S 0.00016 -0.00073 -0.00062 -0.00005 0.00002
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76 3S -0.00016 0.00045 0.00001 -0.00018 0.00012
77 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000
78 4PY 0.00014 0.00005 0.00000 0.00006 -0.00001
79 4PZ 0.00001 0.00005 0.00000 0.00000 0.00000
80 5PX -0.00039 0.00030 -0.00023 0.00016 0.00003
81 5PY -0.00305 -0.00036 0.00040 -0.00041 0.00166
82 5PZ 0.00007 0.00057 -0.00006 0.00002 -0.00013
31 32 33 34 35
31 6PX 0.18359
32 6PY 0.00000 0.23694
33 6PZ 0.00000 0.00000 0.45223
34 7PX 0.01315 0.00000 0.00000 0.00384
35 7PY 0.00000 0.01415 0.00000 0.00000 0.00406
36 7PZ 0.00000 0.00000 0.04877 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00202 0.00033 0.00000 -0.00165 -0.00719
48 2S -0.00407 -0.00808 0.00000 -0.00369 -0.01188
49 3S -0.00010 0.00041 0.00000 0.00000 0.00006
50 4PX -0.00001 0.00025 0.00000 0.00000 -0.00008
51 4PY -0.00015 0.00070 0.00000 -0.00002 0.00000
52 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
53 5PX 0.00025 -0.00094 0.00000 0.00051 -0.00094
54 5PY 0.00129 -0.00243 0.00000 -0.00011 0.00001
55 5PZ 0.00000 0.00000 -0.00066 0.00000 0.00000
56 4 H 1S 0.11497 0.00490 0.00000 0.01219 0.00126
57 2S 0.02539 -0.00402 0.00000 0.00482 0.00050
58 3S -0.00002 -0.00021 0.00000 -0.00011 -0.00011
59 4PX 0.00140 0.00083 0.00000 -0.00050 0.00003
60 4PY 0.00190 0.00365 0.00000 0.00004 0.00014
61 4PZ 0.00000 0.00000 0.00969 0.00000 0.00000
62 5PX 0.00031 -0.00096 0.00000 0.00016 -0.00002
63 5PY 0.00070 0.00357 0.00000 0.00008 -0.00056
64 5PZ 0.00000 0.00000 0.00799 0.00000 0.00000
65 5 H 1S -0.00052 -0.00340 -0.00348 -0.00068 0.00096
66 2S -0.00033 -0.00695 -0.00207 -0.00067 0.00251
67 3S 0.00000 -0.00065 0.00048 0.00002 -0.00021
68 4PX -0.00001 0.00002 0.00000 0.00000 -0.00002
69 4PY 0.00000 0.00068 -0.00010 -0.00001 0.00004
70 4PZ 0.00000 0.00003 0.00000 -0.00001 0.00002
71 5PX -0.00080 0.00044 0.00008 0.00007 0.00019
72 5PY 0.00084 -0.00061 0.00471 0.00008 0.00000
73 5PZ -0.00012 -0.00004 -0.00079 -0.00005 0.00015
74 6 H 1S -0.00052 -0.00340 -0.00348 -0.00068 0.00096
75 2S -0.00033 -0.00695 -0.00207 -0.00067 0.00251
76 3S 0.00000 -0.00065 0.00048 0.00002 -0.00021
77 4PX -0.00001 0.00002 0.00000 0.00000 -0.00002
78 4PY 0.00000 0.00068 -0.00010 -0.00001 0.00004
79 4PZ 0.00000 0.00003 0.00000 -0.00001 0.00002
80 5PX -0.00080 0.00044 0.00008 0.00007 0.00019
81 5PY 0.00084 -0.00061 0.00471 0.00008 0.00000
82 5PZ -0.00012 -0.00004 -0.00079 -0.00005 0.00015
36 37 38 39 40
36 7PZ 0.01795
37 8D 0 0.00000 0.00040
38 8D+1 0.00000 0.00000 0.00023
39 8D-1 0.00000 0.00000 0.00000 0.00019
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00139
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00016 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00023 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00012
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 0.00002 0.00000 0.00000 -0.00001
48 2S 0.00000 0.00002 0.00000 0.00000 -0.00006
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PZ 0.00010 0.00000 0.00000 -0.00001 0.00000
56 4 H 1S 0.00000 0.00102 0.00000 0.00000 0.00321
57 2S 0.00000 0.00003 0.00000 0.00000 0.00005
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PX 0.00000 0.00009 0.00000 0.00000 0.00015
60 4PY 0.00000 0.00002 0.00000 0.00000 0.00009
61 4PZ 0.00092 0.00000 0.00017 -0.00003 0.00000
62 5PX 0.00000 -0.00001 0.00000 0.00000 0.00003
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PZ 0.00177 0.00000 0.00002 0.00000 0.00000
65 5 H 1S -0.00460 0.00000 0.00000 0.00003 0.00001
66 2S -0.00475 -0.00001 0.00000 0.00006 -0.00001
67 3S 0.00021 0.00000 0.00000 0.00000 0.00000
68 4PX -0.00001 0.00000 0.00000 0.00000 0.00000
69 4PY -0.00006 0.00000 0.00000 0.00000 0.00000
70 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000
71 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
72 5PY 0.00057 0.00000 0.00001 0.00002 -0.00001
73 5PZ 0.00015 0.00000 0.00000 -0.00001 0.00001
74 6 H 1S -0.00460 0.00000 0.00000 0.00003 0.00001
75 2S -0.00475 -0.00001 0.00000 0.00006 -0.00001
76 3S 0.00021 0.00000 0.00000 0.00000 0.00000
77 4PX -0.00001 0.00000 0.00000 0.00000 0.00000
78 4PY -0.00006 0.00000 0.00000 0.00000 0.00000
79 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000
80 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
81 5PY 0.00057 0.00000 0.00001 0.00002 -0.00001
82 5PZ 0.00015 0.00000 0.00000 -0.00001 0.00001
41 42 43 44 45
41 8D-2 0.00042
42 9D 0 0.00000 0.00072
43 9D+1 0.00000 0.00000 0.00046
44 9D-1 0.00000 0.00000 0.00000 0.00105
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00171
46 9D-2 0.00028 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00009 0.00047 0.00000 0.00000 0.00053
48 2S 0.00016 0.00007 0.00000 0.00000 0.00029
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00000 0.00003 0.00000 0.00000 0.00009
51 4PY 0.00000 0.00002 0.00000 0.00000 0.00002
52 4PZ 0.00000 0.00000 -0.00001 0.00003 0.00000
53 5PX 0.00000 0.00001 0.00000 0.00000 0.00025
54 5PY 0.00003 -0.00002 0.00000 0.00000 -0.00003
55 5PZ 0.00000 0.00000 0.00003 -0.00010 0.00000
56 4 H 1S 0.00044 -0.00263 0.00000 0.00000 -0.00580
57 2S 0.00001 0.00005 0.00000 0.00000 -0.00030
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PX 0.00010 0.00013 0.00000 0.00000 0.00054
60 4PY 0.00004 0.00000 0.00000 0.00000 -0.00032
61 4PZ 0.00000 0.00000 0.00039 -0.00015 0.00000
62 5PX 0.00000 -0.00007 0.00000 0.00000 0.00013
63 5PY -0.00002 -0.00001 0.00000 0.00000 -0.00006
64 5PZ 0.00000 0.00000 0.00013 -0.00005 0.00000
65 5 H 1S 0.00001 0.00004 0.00005 0.00082 0.00033
66 2S 0.00002 -0.00004 0.00006 0.00075 -0.00007
67 3S 0.00000 0.00000 0.00000 0.00001 0.00000
68 4PX 0.00000 0.00000 0.00000 0.00002 0.00002
69 4PY 0.00000 0.00001 0.00000 0.00004 0.00003
70 4PZ 0.00000 0.00001 0.00000 0.00001 0.00004
71 5PX -0.00001 0.00000 -0.00001 0.00001 0.00003
72 5PY 0.00000 0.00001 0.00006 0.00021 0.00001
73 5PZ 0.00000 0.00002 -0.00001 -0.00012 0.00000
74 6 H 1S 0.00001 0.00004 0.00005 0.00082 0.00033
75 2S 0.00002 -0.00004 0.00006 0.00075 -0.00007
76 3S 0.00000 0.00000 0.00000 0.00001 0.00000
77 4PX 0.00000 0.00000 0.00000 0.00002 0.00002
78 4PY 0.00000 0.00001 0.00000 0.00004 0.00003
79 4PZ 0.00000 0.00001 0.00000 0.00001 0.00004
80 5PX -0.00001 0.00000 -0.00001 0.00001 0.00003
81 5PY 0.00000 0.00001 0.00006 0.00021 0.00001
82 5PZ 0.00000 0.00002 -0.00001 -0.00012 0.00000
46 47 48 49 50
46 9D-2 0.00255
47 3 H 1S 0.00147 0.39604
48 2S 0.00120 0.20390 0.24796
49 3S 0.00000 0.00158 0.00169 0.00019
50 4PX 0.00002 0.00000 0.00000 0.00000 0.00206
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00006 0.00000 0.00000 0.00000 0.00148
54 5PY 0.00017 0.00000 0.00000 0.00000 0.00000
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 4 H 1S -0.00496 0.00007 0.00361 -0.00009 0.00000
57 2S -0.00022 0.00409 0.01358 0.00057 0.00015
58 3S 0.00000 -0.00118 -0.00291 0.00003 -0.00001
59 4PX -0.00016 0.00000 0.00021 -0.00001 0.00000
60 4PY 0.00074 0.00000 0.00004 0.00000 0.00000
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00000 0.00081 0.00128 0.00005 0.00004
63 5PY -0.00006 0.00151 0.00364 0.00004 0.00005
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S 0.00030 -0.00247 -0.01858 0.00044 0.00035
66 2S 0.00028 -0.02322 -0.04945 -0.00015 -0.00038
67 3S 0.00000 -0.00023 0.00005 -0.00009 0.00000
68 4PX 0.00000 0.00071 0.00082 0.00001 0.00008
69 4PY 0.00003 -0.00001 -0.00003 0.00000 0.00000
70 4PZ 0.00002 0.00004 -0.00031 0.00001 0.00005
71 5PX -0.00025 -0.00639 -0.00832 0.00001 -0.00007
72 5PY 0.00007 -0.00009 -0.00014 0.00000 0.00000
73 5PZ 0.00002 -0.00166 -0.00263 0.00001 0.00000
74 6 H 1S 0.00030 -0.00247 -0.01858 0.00044 0.00035
75 2S 0.00028 -0.02322 -0.04945 -0.00015 -0.00038
76 3S 0.00000 -0.00023 0.00005 -0.00009 0.00000
77 4PX 0.00000 0.00071 0.00082 0.00001 0.00008
78 4PY 0.00003 -0.00001 -0.00003 0.00000 0.00000
79 4PZ 0.00002 0.00004 -0.00031 0.00001 0.00005
80 5PX -0.00025 -0.00639 -0.00832 0.00001 -0.00007
81 5PY 0.00007 -0.00009 -0.00014 0.00000 0.00000
82 5PZ 0.00002 -0.00166 -0.00263 0.00001 0.00000
51 52 53 54 55
51 4PY 0.00036
52 4PZ 0.00000 0.00035
53 5PX 0.00000 0.00000 0.00750
54 5PY 0.00017 0.00000 0.00000 0.00209
55 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00037
56 4 H 1S 0.00000 0.00000 0.00116 0.00055 0.00000
57 2S 0.00008 0.00000 0.00269 0.00069 0.00000
58 3S 0.00000 0.00000 -0.00022 -0.00015 0.00000
59 4PX 0.00000 0.00000 0.00006 0.00006 0.00000
60 4PY 0.00000 0.00000 0.00002 -0.00001 0.00000
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00003 0.00000 0.00017 0.00009 0.00000
63 5PY 0.00003 0.00000 0.00079 0.00014 0.00000
64 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
65 5 H 1S 0.00001 0.00034 -0.00328 0.00010 -0.00173
66 2S 0.00003 0.00049 -0.00730 0.00021 -0.00179
67 3S 0.00000 0.00000 0.00000 0.00000 -0.00003
68 4PX 0.00000 0.00002 0.00016 -0.00001 -0.00005
69 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00000
70 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00001
71 5PX 0.00001 0.00002 -0.00022 0.00005 -0.00005
72 5PY -0.00003 0.00001 -0.00002 -0.00016 -0.00002
73 5PZ 0.00000 -0.00004 -0.00042 0.00001 0.00026
74 6 H 1S 0.00001 0.00034 -0.00328 0.00010 -0.00173
75 2S 0.00003 0.00049 -0.00730 0.00021 -0.00179
76 3S 0.00000 0.00000 0.00000 0.00000 -0.00003
77 4PX 0.00000 0.00002 0.00016 -0.00001 -0.00005
78 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00000
79 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00001
80 5PX 0.00001 0.00002 -0.00022 0.00005 -0.00005
81 5PY -0.00003 0.00001 -0.00002 -0.00016 -0.00002
82 5PZ 0.00000 -0.00004 -0.00042 0.00001 0.00026
56 57 58 59 60
56 4 H 1S 0.42931
57 2S 0.05571 0.04552
58 3S -0.00189 -0.00122 0.00057
59 4PX 0.00000 0.00000 0.00000 0.00735
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00148
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00000 0.00000 0.00000 -0.00021 0.00000
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00028
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S -0.00016 -0.00255 0.00007 0.00000 -0.00003
66 2S -0.00119 -0.00909 0.00058 -0.00001 -0.00016
67 3S 0.00058 -0.00022 -0.00018 0.00000 -0.00001
68 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000
69 4PY -0.00002 -0.00003 0.00001 0.00000 0.00000
70 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
71 5PX -0.00010 0.00023 -0.00002 0.00001 -0.00001
72 5PY 0.00188 0.00035 -0.00003 0.00004 0.00003
73 5PZ -0.00037 -0.00050 0.00002 -0.00001 -0.00002
74 6 H 1S -0.00016 -0.00255 0.00007 0.00000 -0.00003
75 2S -0.00119 -0.00909 0.00058 -0.00001 -0.00016
76 3S 0.00058 -0.00022 -0.00018 0.00000 -0.00001
77 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000
78 4PY -0.00002 -0.00003 0.00001 0.00000 0.00000
79 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
80 5PX -0.00010 0.00023 -0.00002 0.00001 -0.00001
81 5PY 0.00188 0.00035 -0.00003 0.00004 0.00003
82 5PZ -0.00037 -0.00050 0.00002 -0.00001 -0.00002
61 62 63 64 65
61 4PZ 0.00137
62 5PX 0.00000 0.00080
63 5PY 0.00000 0.00000 0.00162
64 5PZ 0.00032 0.00000 0.00000 0.00035
65 5 H 1S -0.00002 0.00002 -0.00201 -0.00018 0.39392
66 2S -0.00005 -0.00023 -0.00361 -0.00015 0.17606
67 3S 0.00001 -0.00001 -0.00004 0.00002 0.00177
68 4PX 0.00000 0.00002 -0.00001 0.00000 0.00000
69 4PY 0.00000 0.00001 -0.00002 0.00000 0.00000
70 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
71 5PX 0.00000 -0.00007 0.00015 0.00000 0.00000
72 5PY 0.00008 -0.00003 -0.00015 0.00013 0.00000
73 5PZ -0.00001 0.00000 -0.00021 -0.00002 0.00000
74 6 H 1S -0.00002 0.00002 -0.00201 -0.00018 -0.00273
75 2S -0.00005 -0.00023 -0.00361 -0.00015 -0.01555
76 3S 0.00001 -0.00001 -0.00004 0.00002 -0.00069
77 4PX 0.00000 0.00002 -0.00001 0.00000 0.00000
78 4PY 0.00000 0.00001 -0.00002 0.00000 0.00000
79 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00063
80 5PX 0.00000 -0.00007 0.00015 0.00000 0.00000
81 5PY 0.00008 -0.00003 -0.00015 0.00013 0.00000
82 5PZ -0.00001 0.00000 -0.00021 -0.00002 -0.00433
66 67 68 69 70
66 2S 0.19105
67 3S 0.00371 0.00052
68 4PX 0.00000 0.00000 0.00069
69 4PY 0.00000 0.00000 0.00000 0.00056
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00157
71 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
72 5PY 0.00000 0.00000 0.00000 0.00030 0.00000
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00075
74 6 H 1S -0.01555 -0.00069 0.00000 0.00000 0.00063
75 2S -0.02623 -0.00137 0.00000 0.00000 0.00029
76 3S -0.00137 -0.00013 0.00000 0.00000 -0.00001
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PZ 0.00029 -0.00001 0.00000 0.00000 0.00014
80 5PX 0.00000 0.00000 -0.00003 0.00000 0.00000
81 5PY 0.00000 0.00000 0.00000 -0.00005 0.00000
82 5PZ -0.00539 -0.00016 0.00000 0.00000 0.00004
71 72 73 74 75
71 5PX 0.00201
72 5PY 0.00000 0.00320
73 5PZ 0.00000 0.00000 0.00332
74 6 H 1S 0.00000 0.00000 -0.00433 0.39392
75 2S 0.00000 0.00000 -0.00539 0.17606 0.19105
76 3S 0.00000 0.00000 -0.00016 0.00177 0.00371
77 4PX -0.00003 0.00000 0.00000 0.00000 0.00000
78 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000
79 4PZ 0.00000 0.00000 0.00004 0.00000 0.00000
80 5PX 0.00083 0.00000 0.00000 0.00000 0.00000
81 5PY 0.00000 -0.00064 0.00000 0.00000 0.00000
82 5PZ 0.00000 0.00000 -0.00046 0.00000 0.00000
76 77 78 79 80
76 3S 0.00052
77 4PX 0.00000 0.00069
78 4PY 0.00000 0.00000 0.00056
79 4PZ 0.00000 0.00000 0.00000 0.00157
80 5PX 0.00000 0.00001 0.00000 0.00000 0.00201
81 5PY 0.00000 0.00000 0.00030 0.00000 0.00000
82 5PZ 0.00000 0.00000 0.00000 0.00075 0.00000
81 82
81 5PY 0.00320
82 5PZ 0.00000 0.00332
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99901 0.99951 0.99951 0.00000
2 2S 0.65862 0.32931 0.32931 0.00000
3 3S 0.13609 0.06804 0.06804 0.00000
4 4S 0.00270 0.00135 0.00135 0.00000
5 5PX 0.71420 0.35710 0.35710 0.00000
6 5PY 0.54276 0.27138 0.27138 0.00000
7 5PZ 0.69858 0.34929 0.34929 0.00000
8 6PX 0.15147 0.07574 0.07574 0.00000
9 6PY 0.05445 0.02722 0.02722 0.00000
10 6PZ 0.14811 0.07406 0.07406 0.00000
11 7PX -0.00136 -0.00068 -0.00068 0.00000
12 7PY -0.00740 -0.00370 -0.00370 0.00000
13 7PZ -0.00204 -0.00102 -0.00102 0.00000
14 8D 0 0.01694 0.00847 0.00847 0.00000
15 8D+1 0.00956 0.00478 0.00478 0.00000
16 8D-1 0.03003 0.01501 0.01501 0.00000
17 8D+2 0.03042 0.01521 0.01521 0.00000
18 8D-2 0.02044 0.01022 0.01022 0.00000
19 9D 0 -0.02056 -0.01028 -0.01028 0.00000
20 9D+1 -0.01132 -0.00566 -0.00566 0.00000
21 9D-1 -0.00564 -0.00282 -0.00282 0.00000
22 9D+2 -0.01188 -0.00594 -0.00594 0.00000
23 9D-2 -0.01077 -0.00538 -0.00538 0.00000
24 2 O 1S 1.99902 0.99951 0.99951 0.00000
25 2S 0.82946 0.41473 0.41473 0.00000
26 3S 0.94220 0.47110 0.47110 0.00000
27 4S 0.07655 0.03827 0.03827 0.00000
28 5PX 0.88478 0.44239 0.44239 0.00000
29 5PY 0.81498 0.40749 0.40749 0.00000
30 5PZ 1.11939 0.55969 0.55969 0.00000
31 6PX 0.48331 0.24166 0.24166 0.00000
32 6PY 0.55012 0.27506 0.27506 0.00000
33 6PZ 0.77928 0.38964 0.38964 0.00000
34 7PX 0.02700 0.01350 0.01350 0.00000
35 7PY 0.01347 0.00673 0.00673 0.00000
36 7PZ 0.04653 0.02327 0.02327 0.00000
37 8D 0 0.00234 0.00117 0.00117 0.00000
38 8D+1 0.00056 0.00028 0.00028 0.00000
39 8D-1 0.00118 0.00059 0.00059 0.00000
40 8D+2 0.00782 0.00391 0.00391 0.00000
41 8D-2 0.00226 0.00113 0.00113 0.00000
42 9D 0 0.00125 0.00062 0.00062 0.00000
43 9D+1 0.00122 0.00061 0.00061 0.00000
44 9D-1 0.00909 0.00455 0.00455 0.00000
45 9D+2 0.00177 0.00088 0.00088 0.00000
46 9D-2 0.00799 0.00400 0.00400 0.00000
47 3 H 1S 0.77055 0.38527 0.38527 0.00000
48 2S 0.38057 0.19029 0.19029 0.00000
49 3S 0.00622 0.00311 0.00311 0.00000
50 4PX 0.01968 0.00984 0.00984 0.00000
51 4PY 0.00405 0.00203 0.00203 0.00000
52 4PZ 0.00535 0.00267 0.00267 0.00000
53 5PX -0.00463 -0.00231 -0.00231 0.00000
54 5PY 0.00184 0.00092 0.00092 0.00000
55 5PZ -0.01320 -0.00660 -0.00660 0.00000
56 4 H 1S 0.73564 0.36782 0.36782 0.00000
57 2S 0.04240 0.02120 0.02120 0.00000
58 3S -0.00354 -0.00177 -0.00177 0.00000
59 4PX 0.04472 0.02236 0.02236 0.00000
60 4PY 0.01487 0.00744 0.00744 0.00000
61 4PZ 0.01847 0.00923 0.00923 0.00000
62 5PX 0.00827 0.00414 0.00414 0.00000
63 5PY -0.00415 -0.00208 -0.00208 0.00000
64 5PZ 0.01180 0.00590 0.00590 0.00000
65 5 H 1S 0.77007 0.38504 0.38504 0.00000
66 2S 0.32822 0.16411 0.16411 0.00000
67 3S 0.00263 0.00132 0.00132 0.00000
68 4PX 0.00813 0.00406 0.00406 0.00000
69 4PY 0.00577 0.00288 0.00288 0.00000
70 4PZ 0.01539 0.00770 0.00770 0.00000
71 5PX -0.02024 -0.01012 -0.01012 0.00000
72 5PY 0.00854 0.00427 0.00427 0.00000
73 5PZ -0.00997 -0.00499 -0.00499 0.00000
74 6 H 1S 0.77007 0.38504 0.38504 0.00000
75 2S 0.32822 0.16411 0.16411 0.00000
76 3S 0.00263 0.00132 0.00132 0.00000
77 4PX 0.00813 0.00406 0.00406 0.00000
78 4PY 0.00577 0.00288 0.00288 0.00000
79 4PZ 0.01539 0.00770 0.00770 0.00000
80 5PX -0.02024 -0.01012 -0.01012 0.00000
81 5PY 0.00854 0.00427 0.00427 0.00000
82 5PZ -0.00997 -0.00499 -0.00499 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 3.901262 0.096986 0.420747 -0.033300 0.378356 0.378356
2 O 0.096986 8.314024 -0.106058 0.310466 -0.006914 -0.006914
3 H 0.420747 -0.106058 1.074238 0.031743 -0.125119 -0.125119
4 H -0.033300 0.310466 0.031743 0.594340 -0.017383 -0.017383
5 H 0.378356 -0.006914 -0.125119 -0.017383 0.962060 -0.082456
6 H 0.378356 -0.006914 -0.125119 -0.017383 -0.082456 0.962060
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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 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
Mulliken charges and spin densities:
1 2
1 C 0.857593 0.000000
2 O -0.601590 0.000000
3 H -0.170433 0.000000
4 H 0.131518 0.000000
5 H -0.108544 0.000000
6 H -0.108544 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 0.470072 0.000000
2 O -0.470072 0.000000
Electronic spatial extent (au): <R**2>= 84.5379
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.4480 Y= 1.0574 Z= 0.0000 Tot= 1.7929
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.7190 YY= -13.5011 ZZ= -13.8156
XY= -2.1498 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.2929 YY= -0.4892 ZZ= -0.8037
XY= -2.1498 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.2204 YYY= -3.5967 ZZZ= 0.0000 XYY= 2.4153
XXY= -2.2334 XXZ= 0.0000 XZZ= 0.7157 YZZ= -0.1481
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -19.1447 YYYY= -63.5899 ZZZZ= -20.0164 XXXY= -1.4004
XXXZ= 0.0000 YYYX= -1.4923 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -12.5444 XXZZ= -6.9609 YYZZ= -14.4494
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9552
N-N= 4.031191798138D+01 E-N=-3.516088951552D+02 KE= 1.148617755528D+02
Symmetry A' KE= 1.083782728428D+02
Symmetry A" KE= 6.483502710080D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.570145 29.199710
2 O -11.281092 16.030357
3 O -1.363780 2.564537
4 O -0.925246 1.506454
5 O -0.693370 1.614419
6 O -0.618432 1.300091
7 O -0.594627 1.653033
8 O -0.503119 1.620626
9 O -0.449923 1.941660
10 V 0.034485 0.087644
11 V 0.051599 0.095604
12 V 0.058318 0.079624
13 V 0.065728 0.089736
14 V 0.115302 0.168854
15 V 0.140152 0.212078
16 V 0.153179 0.191237
17 V 0.171664 0.334846
18 V 0.208201 0.376452
19 V 0.222038 0.398697
20 V 0.244181 0.372540
21 V 0.281095 0.553354
22 V 0.281583 0.610248
23 V 0.326125 0.638338
24 V 0.338440 0.761722
25 V 0.383857 0.565891
26 V 0.392383 0.542220
27 V 0.419902 0.648046
28 V 0.436867 0.666897
29 V 0.439733 0.564574
30 V 0.463378 1.074943
31 V 0.471882 0.582831
32 V 0.518246 0.558286
33 V 0.553073 1.037611
34 V 0.576627 0.808089
35 V 0.609596 1.092160
36 V 0.627019 0.974463
37 V 0.634346 1.013218
38 V 0.655309 0.977084
39 V 0.662021 0.788636
40 V 0.682246 1.105410
41 V 0.730332 1.409130
42 V 0.744766 1.022446
43 V 0.756324 1.166461
44 V 0.910353 1.606310
45 V 0.963797 1.738576
46 V 1.000776 1.560290
47 V 1.043842 2.161508
48 V 1.111538 1.932507
49 V 1.193654 1.758656
50 V 1.231694 1.668908
51 V 1.231811 1.695262
52 V 1.371701 2.442532
53 V 1.428672 2.297759
54 V 1.524100 2.815426
55 V 1.613398 2.480677
56 V 1.715380 2.190601
57 V 1.765647 2.909009
58 V 1.777012 3.513199
59 V 1.792942 2.628921
60 V 1.880139 2.245080
61 V 1.897932 2.714921
62 V 2.085133 2.860643
63 V 2.104715 2.590239
64 V 2.112309 2.764425
65 V 2.181206 2.750433
66 V 2.236844 3.039329
67 V 2.257024 2.952836
68 V 2.313889 2.880899
69 V 2.404641 3.048132
70 V 2.530951 4.503641
71 V 2.618715 3.081735
72 V 2.697990 3.776055
73 V 2.772235 3.838254
74 V 2.887898 4.262025
75 V 2.894669 4.347136
76 V 3.049367 4.603048
77 V 3.152431 5.003647
78 V 3.736376 4.947714
79 V 3.755698 4.998220
80 V 3.790982 5.038175
81 V 3.892141 5.265127
82 V 4.279625 5.764492
Total kinetic energy from orbitals= 1.148617755528D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 18:59:46 2019, MaxMem= 13421772800 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4O1\LOOS\04-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526
798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,
0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\
H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=
1-A'\HF=-115.0613761\MP2=-115.4216316\MP3=-115.4396149\PUHF=-115.06137
61\PMP2-0=-115.4216316\MP4SDQ=-115.4451668\CCSD=-115.4449924\CCSD(T)=-
115.4554526\RMSD=4.154e-09\PG=CS [SG(C1H2O1),X(H2)]\\@
IF NO USE IS MADE OF THE LABOR OF PAST AGES,
THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE.
-- CICERO
Job cpu time: 0 days 1 hours 10 minutes 7.1 seconds.
File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:59:46 2019.
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