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srDFT_G2/G09/Large_core/Molecules/avdz/CH3Cl.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=CH3Cl.inp
Output=CH3Cl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-100554.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 100555.
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 18:18:41 2019, MaxMem= 13421772800 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
Cl 1 CCl
H 1 CH 2 HCCl
H 1 CH 2 HCCl 3 120. 0
H 1 CH 2 HCCl 3 240. 0
Variables:
CCl 1.79886
CH 1.08881
HCCl 108.3078
NAtoms= 5 NQM= 5 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
IAtWgt= 12 35 1 1 1
AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250
NucSpn= 0 3 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 1.3
(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 17 0 0.000000 0.000000 1.798856
3 1 0 1.033698 0.000000 -0.342019
4 1 0 -0.516849 -0.895209 -0.342019
5 1 0 -0.516849 0.895209 -0.342019
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 Cl 1.798856 0.000000
3 H 1.088811 2.377369 0.000000
4 H 1.088811 2.377369 1.790418 0.000000
5 H 1.088811 2.377369 1.790418 1.790418 0.000000
Stoichiometry CH3Cl
Framework group C3V[C3(CCl),3SGV(H)]
Deg. of freedom 3
Full point group C3V NOp 6
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 0.000000 0.000000 -1.136712
2 17 0 0.000000 0.000000 0.662145
3 1 0 0.000000 1.033698 -1.478731
4 1 0 0.895209 -0.516849 -1.478731
5 1 0 -0.895209 -0.516849 -1.478731
---------------------------------------------------------------------
Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532
Leave Link 202 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 0.4
(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: 12 primitive shells out of 99 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472
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 0.000000000000 0.000000000000 -2.148073696472
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 0.000000000000 0.000000000000 -2.148073696472
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472
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 0.000000000000 0.000000000000 -2.148073696472
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472
0.1510000000D+00 0.1000000000D+01
Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.251272403095
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.251272403095
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.251272403095
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.251272403095
0.1938000000D+00 0.1000000000D+01
Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.251272403095
0.6080000000D-01 0.1000000000D+01
Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.251272403095
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.251272403095
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.251272403095
0.1620000000D+00 0.1000000000D+01
Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.251272403095
0.4660000000D-01 0.1000000000D+01
Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.251272403095
0.6000000000D+00 0.1000000000D+01
Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.251272403095
0.1960000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 51 - 51 0.000000000000 1.953407058067 -2.794396224594
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 22 S 1 bf 52 - 52 0.000000000000 1.953407058067 -2.794396224594
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 53 - 53 0.000000000000 1.953407058067 -2.794396224594
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 54 - 56 0.000000000000 1.953407058067 -2.794396224594
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 57 - 59 0.000000000000 1.953407058067 -2.794396224594
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 26 S 3 bf 60 - 60 1.691700136218 -0.976703529034 -2.794396224594
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 27 S 1 bf 61 - 61 1.691700136218 -0.976703529034 -2.794396224594
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 28 S 1 bf 62 - 62 1.691700136218 -0.976703529034 -2.794396224594
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 29 P 1 bf 63 - 65 1.691700136218 -0.976703529034 -2.794396224594
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 66 - 68 1.691700136218 -0.976703529034 -2.794396224594
0.1410000000D+00 0.1000000000D+01
Atom H5 Shell 31 S 3 bf 69 - 69 -1.691700136218 -0.976703529034 -2.794396224594
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 32 S 1 bf 70 - 70 -1.691700136218 -0.976703529034 -2.794396224594
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 33 S 1 bf 71 - 71 -1.691700136218 -0.976703529034 -2.794396224594
0.2974000000D-01 0.1000000000D+01
Atom H5 Shell 34 P 1 bf 72 - 74 -1.691700136218 -0.976703529034 -2.794396224594
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 35 P 1 bf 75 - 77 -1.691700136218 -0.976703529034 -2.794396224594
0.1410000000D+00 0.1000000000D+01
There are 55 symmetry adapted cartesian basis functions of A' symmetry.
There are 26 symmetry adapted cartesian basis functions of A" symmetry.
There are 51 symmetry adapted basis functions of A' symmetry.
There are 26 symmetry adapted basis functions of A" symmetry.
77 basis functions, 157 primitive gaussians, 81 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 50.9927639643 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= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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 18:18:42 2019, MaxMem= 13421772800 cpu: 1.2
(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= 77 RedAO= T EigKep= 5.97D-04 NBF= 51 26
NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 51 26
Leave Link 302 at Thu Apr 4 18:18:42 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:18:42 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 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= -498.769325027558
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
(A1) (E) (E)
Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E)
(E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1)
(A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E)
(E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1)
(E) (E) (A1) (A1) (E) (E) (A1) (E) (E)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Apr 4 18:18:42 2019, MaxMem= 13421772800 cpu: 4.2
(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=6908429.
IVT= 41041 IEndB= 41041 NGot= 13421772800 MDV= 13417151253
LenX= 13417151253 LenY= 13417144251
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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -499.043037614881
DIIS: error= 2.37D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -499.043037614881 IErMin= 1 ErrMin= 2.37D-02
ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01
IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.577 Goal= None Shift= 0.000
GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.00D-03 MaxDP=1.01D-01 OVMax= 1.32D-01
Cycle 2 Pass 1 IDiag 1:
E= -499.107387554722 Delta-E= -0.064349939841 Rises=F Damp=F
DIIS: error= 1.17D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -499.107387554722 IErMin= 2 ErrMin= 1.17D-02
ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.18D-01
IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
Coeff-Com: 0.206D+00 0.794D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.182D+00 0.818D+00
Gap= 0.491 Goal= None Shift= 0.000
RMSDP=1.51D-03 MaxDP=2.96D-02 DE=-6.43D-02 OVMax= 4.42D-02
Cycle 3 Pass 1 IDiag 1:
E= -499.121119694080 Delta-E= -0.013732139359 Rises=F Damp=F
DIIS: error= 2.78D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -499.121119694080 IErMin= 3 ErrMin= 2.78D-03
ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 1.47D-02
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02
Coeff-Com: -0.227D-01 0.152D+00 0.870D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.220D-01 0.148D+00 0.874D+00
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=4.10D-04 MaxDP=7.99D-03 DE=-1.37D-02 OVMax= 1.45D-02
Cycle 4 Pass 1 IDiag 1:
E= -499.122155053334 Delta-E= -0.001035359254 Rises=F Damp=F
DIIS: error= 4.33D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -499.122155053334 IErMin= 4 ErrMin= 4.33D-04
ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 8.72D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03
Coeff-Com: -0.233D-02-0.316D-01-0.273D-01 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.232D-02-0.315D-01-0.272D-01 0.106D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=7.45D-05 MaxDP=9.37D-04 DE=-1.04D-03 OVMax= 2.44D-03
Cycle 5 Pass 1 IDiag 1:
E= -499.122187345744 Delta-E= -0.000032292410 Rises=F Damp=F
DIIS: error= 1.04D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -499.122187345744 IErMin= 5 ErrMin= 1.04D-04
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.74D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
Coeff-Com: 0.161D-02-0.990D-02-0.548D-01-0.114D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.161D-02-0.989D-02-0.548D-01-0.114D+00 0.118D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=3.11D-05 MaxDP=6.39D-04 DE=-3.23D-05 OVMax= 1.11D-03
Cycle 6 Pass 1 IDiag 1:
E= -499.122190735517 Delta-E= -0.000003389772 Rises=F Damp=F
DIIS: error= 2.55D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -499.122190735517 IErMin= 6 ErrMin= 2.55D-05
ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.17D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01
Coeff: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=1.01D-05 MaxDP=2.13D-04 DE=-3.39D-06 OVMax= 3.12D-04
Cycle 7 Pass 1 IDiag 1:
E= -499.122190953499 Delta-E= -0.000000217982 Rises=F Damp=F
DIIS: error= 6.61D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -499.122190953499 IErMin= 7 ErrMin= 6.61D-06
ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 6.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01
Coeff-Com: 0.102D+01
Coeff: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01
Coeff: 0.102D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=2.22D-06 MaxDP=3.62D-05 DE=-2.18D-07 OVMax= 6.70D-05
Cycle 8 Pass 1 IDiag 1:
E= -499.122190966670 Delta-E= -0.000000013171 Rises=F Damp=F
DIIS: error= 1.62D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -499.122190966670 IErMin= 8 ErrMin= 1.62D-06
ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00
Coeff-Com: -0.111D+00 0.119D+01
Coeff: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00
Coeff: -0.111D+00 0.119D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=6.38D-07 MaxDP=8.51D-06 DE=-1.32D-08 OVMax= 2.25D-05
Cycle 9 Pass 1 IDiag 1:
E= -499.122190967668 Delta-E= -0.000000000997 Rises=F Damp=F
DIIS: error= 2.65D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -499.122190967668 IErMin= 9 ErrMin= 2.65D-07
ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 3.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01
Coeff-Com: -0.149D-01-0.265D+00 0.126D+01
Coeff: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01
Coeff: -0.149D-01-0.265D+00 0.126D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=1.02D-07 MaxDP=1.56D-06 DE=-9.97D-10 OVMax= 2.77D-06
Cycle 10 Pass 1 IDiag 1:
E= -499.122190967682 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 2.52D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -499.122190967682 IErMin=10 ErrMin= 2.52D-08
ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-14 BMatP= 7.06D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02
Coeff-Com: 0.345D-02 0.200D-01-0.175D+00 0.115D+01
Coeff: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02
Coeff: 0.345D-02 0.200D-01-0.175D+00 0.115D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=1.08D-08 MaxDP=1.13D-07 DE=-1.41D-11 OVMax= 1.83D-07
Cycle 11 Pass 1 IDiag 1:
E= -499.122190967679 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 5.45D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -499.122190967682 IErMin=11 ErrMin= 5.45D-09
ErrMax= 5.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 5.36D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03
Coeff-Com: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01
Coeff: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03
Coeff: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=1.73D-09 MaxDP=2.38D-08 DE= 2.61D-12 OVMax= 3.68D-08
SCF Done: E(ROHF) = -499.122190968 A.U. after 11 cycles
NFock= 11 Conv=0.17D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.990410120764D+02 PE=-1.288435796128D+03 EE= 2.392798291195D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:18:43 2019, MaxMem= 13421772800 cpu: 15.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 1.28D+05 ExpMxC= 1.24D+03 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 2.89D-04
Largest core mixing into a valence orbital is 1.13D-04
Largest valence mixing into a core orbital is 2.89D-04
Largest core mixing into a valence orbital is 1.13D-04
Range of M.O.s used for correlation: 7 77
NBasis= 77 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 71 NOA= 7 NOB= 7 NVA= 64 NVB= 64
**** Warning!!: The largest alpha MO coefficient is 0.17292028D+02
**** Warning!!: The largest beta MO coefficient is 0.17292028D+02
Singles contribution to E2= -0.1119238284D-15
Leave Link 801 at Thu Apr 4 18:18:43 2019, MaxMem= 13421772800 cpu: 5.3
(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= 13421469979
LASXX= 582989 LTotXX= 582989 LenRXX= 1199253
LTotAB= 616264 MaxLAS= 1377684 LenRXY= 0
NonZer= 1782242 LenScr= 3276800 LnRSAI= 1377684
LnScr1= 2621440 LExtra= 0 Total= 8475177
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= 13421469979
LASXX= 582989 LTotXX= 582989 LenRXX= 1084043
LTotAB= 501054 MaxLAS= 1377684 LenRXY= 0
NonZer= 1667032 LenScr= 2949120 LnRSAI= 1377684
LnScr1= 2621440 LExtra= 0 Total= 8032287
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 = 0.1421104966D-01 E2= -0.3603273846D-01
alpha-beta T2 = 0.8486845870D-01 E2= -0.2309507522D+00
beta-beta T2 = 0.1421104966D-01 E2= -0.3603273846D-01
ANorm= 0.1055125849D+01
E2 = -0.3030162291D+00 EUMP2 = -0.49942520719682D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.49912219097D+03 E(PMP2)= -0.49942520720D+03
Leave Link 804 at Thu Apr 4 18:18:44 2019, MaxMem= 13421772800 cpu: 14.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 6 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=6868930.
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= 3003 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)= 0.34139964D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.4845200D-02 conv= 1.00D-05.
RLE energy= -0.2966204794
E3= -0.27606309D-01 EROMP3= -0.49945281351D+03
E4(SDQ)= -0.23051087D-02 ROMP4(SDQ)= -0.49945511861D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.29648257 E(Corr)= -499.41867354
NORM(A)= 0.10525843D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.1516480D-01 conv= 1.00D-05.
RLE energy= -0.3032171139
DE(Corr)= -0.32363422 E(CORR)= -499.44582519 Delta=-2.72D-02
NORM(A)= 0.10548464D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.3880984D-01 conv= 1.00D-05.
RLE energy= -0.3189017516
DE(Corr)= -0.32531811 E(CORR)= -499.44750908 Delta=-1.68D-03
NORM(A)= 0.10613299D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6841758D-01 conv= 1.00D-05.
RLE energy= -0.3336138282
DE(Corr)= -0.32913237 E(CORR)= -499.45132334 Delta=-3.81D-03
NORM(A)= 0.10687470D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2161514D-02 conv= 1.00D-05.
RLE energy= -0.3329714095
DE(Corr)= -0.33309132 E(CORR)= -499.45528229 Delta=-3.96D-03
NORM(A)= 0.10684686D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.3660300D-03 conv= 1.00D-05.
RLE energy= -0.3329253037
DE(Corr)= -0.33293171 E(CORR)= -499.45512268 Delta= 1.60D-04
NORM(A)= 0.10684562D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.6536916D-04 conv= 1.00D-05.
RLE energy= -0.3329250613
DE(Corr)= -0.33292465 E(CORR)= -499.45511562 Delta= 7.06D-06
NORM(A)= 0.10684571D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.4603769D-04 conv= 1.00D-05.
RLE energy= -0.3329253015
DE(Corr)= -0.33292596 E(CORR)= -499.45511693 Delta=-1.31D-06
NORM(A)= 0.10684562D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.1256102D-05 conv= 1.00D-05.
RLE energy= -0.3329254383
DE(Corr)= -0.33292509 E(CORR)= -499.45511606 Delta= 8.69D-07
NORM(A)= 0.10684563D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2310219D-05 conv= 1.00D-05.
RLE energy= -0.3329252533
DE(Corr)= -0.33292530 E(CORR)= -499.45511627 Delta=-2.08D-07
NORM(A)= 0.10684562D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.9278922D-06 conv= 1.00D-05.
RLE energy= -0.3329252408
DE(Corr)= -0.33292524 E(CORR)= -499.45511621 Delta= 6.51D-08
NORM(A)= 0.10684562D+01
CI/CC converged in 11 iterations to DelEn= 6.51D-08 Conv= 1.00D-07 ErrA1= 6.93D-06 Conv= 1.00D-05
Largest amplitude= 4.69D-02
Time for triples= 2439.71 seconds.
T4(CCSD)= -0.97360391D-02
T5(CCSD)= 0.24430768D-03
CCSD(T)= -0.49946460794D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:20:52 2019, MaxMem= 13421772800 cpu: 2968.2
(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 (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
(A1) (E) (E)
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E)
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E)
(E) (E) (A1) (A1) (E) (E) (A1) (E) (E)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472
Alpha occ. eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730
Alpha occ. eigenvalues -- -0.54342 -0.43617 -0.43617
Alpha virt. eigenvalues -- 0.03356 0.05748 0.05748 0.07652 0.13836
Alpha virt. eigenvalues -- 0.15039 0.15039 0.15927 0.16784 0.16784
Alpha virt. eigenvalues -- 0.23168 0.26807 0.26807 0.29964 0.35393
Alpha virt. eigenvalues -- 0.35393 0.38148 0.44074 0.44074 0.46558
Alpha virt. eigenvalues -- 0.48261 0.48261 0.50309 0.55243 0.57735
Alpha virt. eigenvalues -- 0.57735 0.64293 0.65803 0.65803 0.66774
Alpha virt. eigenvalues -- 0.66774 0.71718 0.79263 0.79263 0.97235
Alpha virt. eigenvalues -- 1.00049 1.00049 1.07462 1.07462 1.08836
Alpha virt. eigenvalues -- 1.30132 1.32461 1.32461 1.43082 1.44954
Alpha virt. eigenvalues -- 1.44954 1.50905 1.50905 1.73561 1.76338
Alpha virt. eigenvalues -- 1.76338 1.84756 2.04212 2.04459 2.04459
Alpha virt. eigenvalues -- 2.19794 2.19794 2.23221 2.40117 2.50005
Alpha virt. eigenvalues -- 2.50005 2.81793 2.89436 2.89436
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (A1)--O (A1)--O (E)--O
Eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472
1 1 C 1S -0.00001 0.99766 -0.00036 0.00015 0.00000
2 2S -0.00008 0.02027 -0.00086 0.00000 0.00000
3 3S 0.00031 -0.02913 0.00400 -0.00058 0.00000
4 4S -0.00040 -0.01002 -0.00749 0.00073 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00002 0.00067 -0.00008 -0.00026 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00140
10 6PZ 0.00152 -0.00134 0.02293 -0.00181 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00037
13 7PZ 0.00009 -0.00068 0.00086 -0.00003 0.00000
14 8D 0 0.00002 -0.00044 0.00003 -0.00033 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 0.00012
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00048 -0.00010 0.00735 -0.00034 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 -0.00077
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00016
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 Cl 1S 1.00145 -0.00005 -0.27891 -0.00146 0.00000
25 2S -0.00482 -0.00006 1.03918 0.00511 0.00000
26 3S 0.00128 -0.00037 0.04326 -0.00126 0.00000
27 4S -0.00223 0.00308 -0.03863 0.00211 0.00000
28 5S -0.00020 0.00396 -0.00116 -0.00010 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY 0.00000 0.00000 0.00000 0.00000 0.99975
31 6PZ -0.00005 0.00006 -0.00467 0.99913 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00025
34 7PZ -0.00004 -0.00038 -0.00171 0.00228 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00232
37 8PZ 0.00118 -0.00264 0.01870 -0.00022 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00073
40 9PZ -0.00003 -0.00062 -0.00078 -0.00012 0.00000
41 10D 0 0.00001 0.00001 0.00058 -0.00039 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00027
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00001
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00039 0.00068 -0.00638 0.00052 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00019
49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00003
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 3 H 1S 0.00000 0.00047 -0.00011 -0.00005 -0.00001
52 2S 0.00055 0.00826 0.00880 -0.00047 -0.00335
53 3S 0.00006 0.00090 0.00088 -0.00009 0.00011
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 4PY 0.00000 0.00014 -0.00001 0.00003 -0.00001
56 4PZ -0.00003 -0.00008 -0.00046 0.00003 -0.00001
57 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 5PY -0.00012 -0.00232 -0.00192 0.00008 0.00123
59 5PZ 0.00001 0.00140 0.00034 0.00018 -0.00013
60 4 H 1S 0.00000 0.00047 -0.00011 -0.00005 0.00001
61 2S 0.00055 0.00826 0.00880 -0.00047 0.00167
62 3S 0.00006 0.00090 0.00088 -0.00009 -0.00005
63 4PX 0.00000 0.00012 0.00000 0.00002 0.00000
64 4PY 0.00000 -0.00007 0.00000 -0.00001 -0.00002
65 4PZ -0.00003 -0.00008 -0.00046 0.00003 0.00001
66 5PX -0.00010 -0.00201 -0.00166 0.00007 -0.00052
67 5PY 0.00006 0.00116 0.00096 -0.00004 0.00033
68 5PZ 0.00001 0.00140 0.00034 0.00018 0.00006
69 5 H 1S 0.00000 0.00047 -0.00011 -0.00005 0.00001
70 2S 0.00055 0.00826 0.00880 -0.00047 0.00167
71 3S 0.00006 0.00090 0.00088 -0.00009 -0.00005
72 4PX 0.00000 -0.00012 0.00000 -0.00002 0.00000
73 4PY 0.00000 -0.00007 0.00000 -0.00001 -0.00002
74 4PZ -0.00003 -0.00008 -0.00046 0.00003 0.00001
75 5PX 0.00010 0.00201 0.00166 -0.00007 0.00052
76 5PY 0.00006 0.00116 0.00096 -0.00004 0.00033
77 5PZ 0.00001 0.00140 0.00034 0.00018 0.00006
6 7 8 9 10
(E)--O (A1)--O (A1)--O (E)--O (E)--O
Eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730
1 1 C 1S 0.00000 -0.10389 0.15513 0.00000 0.00000
2 2S 0.00000 0.20656 -0.32232 0.00000 0.00000
3 3S 0.00000 0.13055 -0.17997 0.00000 0.00000
4 4S 0.00000 0.03402 -0.01000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.42199 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.42199
7 5PZ 0.00000 0.07381 0.09743 0.00000 0.00000
8 6PX 0.00140 0.00000 0.00000 0.15694 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.15694
10 6PZ 0.00000 0.02261 -0.02202 0.00000 0.00000
11 7PX 0.00037 0.00000 0.00000 -0.00651 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00651
13 7PZ 0.00000 0.00804 -0.01177 0.00000 0.00000
14 8D 0 0.00000 0.02067 0.00822 0.00000 0.00000
15 8D+1 0.00012 0.00000 0.00000 -0.00228 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00228
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.02242
18 8D-2 -0.00001 0.00000 0.00000 -0.02242 0.00000
19 9D 0 0.00000 -0.00917 -0.01567 0.00000 0.00000
20 9D+1 -0.00077 0.00000 0.00000 0.00808 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00808
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.01709
23 9D-2 -0.00016 0.00000 0.00000 0.01709 0.00000
24 2 Cl 1S 0.00000 0.06845 0.04441 0.00000 0.00000
25 2S 0.00000 -0.25243 -0.16057 0.00000 0.00000
26 3S 0.00000 0.40179 0.27173 0.00000 0.00000
27 4S 0.00000 0.45103 0.34175 0.00000 0.00000
28 5S 0.00000 -0.00435 0.04760 0.00000 0.00000
29 6PX 0.99975 0.00000 0.00000 -0.08138 0.00000
30 6PY 0.00000 0.00000 0.00000 0.00000 -0.08138
31 6PZ 0.00000 0.03842 -0.04333 0.00000 0.00000
32 7PX 0.00025 0.00000 0.00000 0.19400 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 0.19400
34 7PZ 0.00000 -0.08017 0.09860 0.00000 0.00000
35 8PX 0.00232 0.00000 0.00000 0.11609 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 0.11609
37 8PZ 0.00000 -0.05385 0.02536 0.00000 0.00000
38 9PX -0.00073 0.00000 0.00000 -0.00203 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00203
40 9PZ 0.00000 0.00744 -0.00497 0.00000 0.00000
41 10D 0 0.00000 0.02440 -0.01677 0.00000 0.00000
42 10D+1 -0.00027 0.00000 0.00000 -0.02427 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.02427
44 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00048
45 10D-2 0.00001 0.00000 0.00000 -0.00048 0.00000
46 11D 0 0.00000 0.01228 -0.00457 0.00000 0.00000
47 11D+1 -0.00019 0.00000 0.00000 -0.00641 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00641
49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00435
50 11D-2 -0.00003 0.00000 0.00000 -0.00435 0.00000
51 3 H 1S 0.00000 0.08198 -0.18618 0.00000 0.34009
52 2S 0.00000 -0.01266 -0.05007 0.00000 0.16596
53 3S 0.00000 -0.00145 -0.00279 0.00000 0.02311
54 4PX -0.00002 0.00000 0.00000 0.01255 0.00000
55 4PY 0.00000 -0.01201 0.02302 0.00000 -0.01908
56 4PZ 0.00000 0.00589 -0.00444 0.00000 0.00868
57 5PX 0.00002 0.00000 0.00000 -0.00891 0.00000
58 5PY 0.00000 0.00062 0.01197 0.00000 -0.02155
59 5PZ 0.00000 -0.01147 0.00144 0.00000 0.00106
60 4 H 1S -0.00001 0.08198 -0.18618 0.29453 -0.17005
61 2S -0.00290 -0.01266 -0.05007 0.14373 -0.08298
62 3S 0.00009 -0.00145 -0.00279 0.02002 -0.01156
63 4PX -0.00001 -0.01041 0.01994 -0.01117 0.01369
64 4PY 0.00000 0.00601 -0.01151 0.01369 0.00464
65 4PZ -0.00001 0.00589 -0.00444 0.00751 -0.00434
66 5PX 0.00093 0.00054 0.01036 -0.01839 0.00547
67 5PY -0.00052 -0.00031 -0.00598 0.00547 -0.01207
68 5PZ -0.00011 -0.01147 0.00144 0.00092 -0.00053
69 5 H 1S 0.00001 0.08198 -0.18618 -0.29453 -0.17005
70 2S 0.00290 -0.01266 -0.05007 -0.14373 -0.08298
71 3S -0.00009 -0.00145 -0.00279 -0.02002 -0.01156
72 4PX -0.00001 0.01041 -0.01994 -0.01117 -0.01369
73 4PY 0.00000 0.00601 -0.01151 -0.01369 0.00464
74 4PZ 0.00001 0.00589 -0.00444 -0.00751 -0.00434
75 5PX 0.00093 -0.00054 -0.01036 -0.01839 -0.00547
76 5PY 0.00052 -0.00031 -0.00598 -0.00547 -0.01207
77 5PZ 0.00011 -0.01147 0.00144 -0.00092 -0.00053
11 12 13 14 15
(A1)--O (E)--O (E)--O (A1)--V (E)--V
Eigenvalues -- -0.54342 -0.43617 -0.43617 0.03356 0.05748
1 1 C 1S 0.00301 0.00000 0.00000 -0.03945 0.00000
2 2S 0.00454 0.00000 0.00000 0.04301 0.00000
3 3S -0.11594 0.00000 0.00000 1.00595 0.00000
4 4S -0.00564 0.00000 0.00000 4.00861 0.00000
5 5PX 0.00000 -0.15249 0.00000 0.00000 -0.06971
6 5PY 0.00000 0.00000 -0.15249 0.00000 0.00000
7 5PZ -0.33902 0.00000 0.00000 -0.01472 0.00000
8 6PX 0.00000 -0.02225 0.00000 0.00000 -0.29770
9 6PY 0.00000 0.00000 -0.02225 0.00000 0.00000
10 6PZ -0.23327 0.00000 0.00000 -0.26022 0.00000
11 7PX 0.00000 0.00633 0.00000 0.00000 -1.79202
12 7PY 0.00000 0.00000 0.00633 0.00000 0.00000
13 7PZ -0.02067 0.00000 0.00000 0.08508 0.00000
14 8D 0 -0.03946 0.00000 0.00000 -0.00475 0.00000
15 8D+1 0.00000 0.02582 0.00000 0.00000 -0.00657
16 8D-1 0.00000 0.00000 0.02582 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01117 0.00000 0.00000
18 8D-2 0.00000 0.01117 0.00000 0.00000 0.00283
19 9D 0 -0.01100 0.00000 0.00000 -0.07265 0.00000
20 9D+1 0.00000 0.00466 0.00000 0.00000 0.07376
21 9D-1 0.00000 0.00000 0.00466 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.01725 0.00000 0.00000
23 9D-2 0.00000 -0.01725 0.00000 0.00000 -0.05424
24 2 Cl 1S 0.01396 0.00000 0.00000 0.00099 0.00000
25 2S -0.05397 0.00000 0.00000 -0.00686 0.00000
26 3S 0.08494 0.00000 0.00000 0.00183 0.00000
27 4S 0.19329 0.00000 0.00000 0.07044 0.00000
28 5S 0.06947 0.00000 0.00000 -0.54442 0.00000
29 6PX 0.00000 -0.25322 0.00000 0.00000 0.01059
30 6PY 0.00000 0.00000 -0.25322 0.00000 0.00000
31 6PZ -0.21221 0.00000 0.00000 -0.02087 0.00000
32 7PX 0.00000 0.61799 0.00000 0.00000 -0.02749
33 7PY 0.00000 0.00000 0.61799 0.00000 0.00000
34 7PZ 0.50381 0.00000 0.00000 0.05031 0.00000
35 8PX 0.00000 0.47001 0.00000 0.00000 -0.02742
36 8PY 0.00000 0.00000 0.47001 0.00000 0.00000
37 8PZ 0.27616 0.00000 0.00000 0.01484 0.00000
38 9PX 0.00000 0.04550 0.00000 0.00000 0.12601
39 9PY 0.00000 0.00000 0.04550 0.00000 0.00000
40 9PZ 0.00059 0.00000 0.00000 0.29775 0.00000
41 10D 0 -0.05157 0.00000 0.00000 0.00895 0.00000
42 10D+1 0.00000 -0.00135 0.00000 0.00000 0.00889
43 10D-1 0.00000 0.00000 -0.00135 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00121 0.00000 0.00000
45 10D-2 0.00000 0.00121 0.00000 0.00000 -0.00731
46 11D 0 -0.01153 0.00000 0.00000 0.03803 0.00000
47 11D+1 0.00000 -0.00588 0.00000 0.00000 0.00789
48 11D-1 0.00000 0.00000 -0.00588 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00219 0.00000 0.00000
50 11D-2 0.00000 0.00219 0.00000 0.00000 0.01523
51 3 H 1S 0.09677 0.00000 -0.16014 0.00553 0.00000
52 2S 0.04884 0.00000 -0.18930 -0.69750 0.00000
53 3S -0.00142 0.00000 -0.02118 -1.15618 0.00000
54 4PX 0.00000 -0.00447 0.00000 0.00000 -0.00421
55 4PY -0.00836 0.00000 0.00577 -0.00100 0.00000
56 4PZ -0.00574 0.00000 -0.00479 0.00255 0.00000
57 5PX 0.00000 0.00761 0.00000 0.00000 0.14516
58 5PY -0.00939 0.00000 0.03355 0.13838 0.00000
59 5PZ 0.02092 0.00000 -0.01043 -0.05391 0.00000
60 4 H 1S 0.09677 -0.13868 0.08007 0.00553 -0.01067
61 2S 0.04884 -0.16394 0.09465 -0.69750 0.32915
62 3S -0.00142 -0.01834 0.01059 -1.15618 4.28092
63 4PX -0.00724 0.00321 -0.00443 -0.00087 0.00348
64 4PY 0.00418 -0.00443 -0.00191 0.00050 -0.00444
65 4PZ -0.00574 -0.00414 0.00239 0.00255 -0.00392
66 5PX -0.00814 0.02706 -0.01123 0.11984 -0.05180
67 5PY 0.00470 -0.01123 0.01410 -0.06919 0.11372
68 5PZ 0.02092 -0.00903 0.00521 -0.05391 0.00989
69 5 H 1S 0.09677 0.13868 0.08007 0.00553 0.01067
70 2S 0.04884 0.16394 0.09465 -0.69750 -0.32915
71 3S -0.00142 0.01834 0.01059 -1.15618 -4.28092
72 4PX 0.00724 0.00321 0.00443 0.00087 0.00348
73 4PY 0.00418 0.00443 -0.00191 0.00050 0.00444
74 4PZ -0.00574 0.00414 0.00239 0.00255 0.00392
75 5PX 0.00814 0.02706 0.01123 -0.11984 -0.05180
76 5PY 0.00470 0.01123 0.01410 -0.06919 -0.11372
77 5PZ 0.02092 0.00903 0.00521 -0.05391 -0.00989
16 17 18 19 20
(E)--V (A1)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.05748 0.07652 0.13836 0.15039 0.15039
1 1 C 1S 0.00000 0.01848 -0.02362 0.00000 0.00000
2 2S 0.00000 -0.02477 0.08400 0.00000 0.00000
3 3S 0.00000 0.06041 -0.05561 0.00000 0.00000
4 4S 0.00000 -2.39331 1.49335 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.10097 0.00000
6 5PY -0.06971 0.00000 0.00000 0.00000 0.10097
7 5PZ 0.00000 -0.06291 0.12124 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -1.47323 0.00000
9 6PY -0.29770 0.00000 0.00000 0.00000 -1.47323
10 6PZ 0.00000 -0.76664 -0.27463 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -4.89472 0.00000
12 7PY -1.79202 0.00000 0.00000 0.00000 -4.89472
13 7PZ 0.00000 -2.15471 -1.30637 0.00000 0.00000
14 8D 0 0.00000 0.00623 0.00638 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00425 0.00000
16 8D-1 -0.00657 0.00000 0.00000 0.00000 0.00425
17 8D+2 0.00283 0.00000 0.00000 0.00000 -0.01167
18 8D-2 0.00000 0.00000 0.00000 -0.01167 0.00000
19 9D 0 0.00000 -0.20370 -0.05351 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.20222 0.00000
21 9D-1 0.07376 0.00000 0.00000 0.00000 0.20222
22 9D+2 -0.05424 0.00000 0.00000 0.00000 0.30071
23 9D-2 0.00000 0.00000 0.00000 0.30071 0.00000
24 2 Cl 1S 0.00000 0.01418 -0.00714 0.00000 0.00000
25 2S 0.00000 -0.05334 0.00349 0.00000 0.00000
26 3S 0.00000 0.09179 -0.08005 0.00000 0.00000
27 4S 0.00000 0.23272 0.20409 0.00000 0.00000
28 5S 0.00000 3.62060 0.15811 0.00000 0.00000
29 6PX 0.00000 0.00000 0.00000 -0.00868 0.00000
30 6PY 0.01059 0.00000 0.00000 0.00000 -0.00868
31 6PZ 0.00000 0.01772 0.00310 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 0.02276 0.00000
33 7PY -0.02749 0.00000 0.00000 0.00000 0.02276
34 7PZ 0.00000 -0.03018 0.00334 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 0.03217 0.00000
36 8PY -0.02742 0.00000 0.00000 0.00000 0.03217
37 8PZ 0.00000 -0.53137 -0.32063 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 1.05090 0.00000
39 9PY 0.12601 0.00000 0.00000 0.00000 1.05090
40 9PZ 0.00000 -1.35792 1.62310 0.00000 0.00000
41 10D 0 0.00000 -0.02291 0.06983 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00863 0.00000
43 10D-1 0.00889 0.00000 0.00000 0.00000 0.00863
44 10D+2 -0.00731 0.00000 0.00000 0.00000 -0.01483
45 10D-2 0.00000 0.00000 0.00000 -0.01483 0.00000
46 11D 0 0.00000 0.17237 0.01277 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 -0.02446 0.00000
48 11D-1 0.00789 0.00000 0.00000 0.00000 -0.02446
49 11D+2 0.01523 0.00000 0.00000 0.00000 -0.01770
50 11D-2 0.00000 0.00000 0.00000 -0.01770 0.00000
51 3 H 1S -0.01233 -0.01344 -0.02870 0.00000 0.10195
52 2S 0.38007 -0.30816 -0.07971 0.00000 3.31151
53 3S 4.94318 -0.25022 -0.29572 0.00000 5.67995
54 4PX 0.00000 0.00000 0.00000 -0.00709 0.00000
55 4PY 0.00604 -0.00175 -0.00101 0.00000 -0.02126
56 4PZ -0.00452 -0.00230 -0.00429 0.00000 0.00708
57 5PX 0.00000 0.00000 0.00000 0.09991 0.00000
58 5PY -0.11746 0.10176 -0.01745 0.00000 -0.61858
59 5PZ 0.01142 -0.00691 0.21556 0.00000 0.28057
60 4 H 1S 0.00616 -0.01344 -0.02870 0.08829 -0.05098
61 2S -0.19003 -0.30816 -0.07971 2.86785 -1.65575
62 3S -2.47159 -0.25022 -0.29572 4.91898 -2.83997
63 4PX -0.00444 -0.00151 -0.00087 -0.01771 0.00614
64 4PY -0.00165 0.00087 0.00050 0.00614 -0.01063
65 4PZ 0.00226 -0.00230 -0.00429 0.00613 -0.00354
66 5PX 0.11372 0.08813 -0.01511 -0.43896 0.31112
67 5PY 0.07951 -0.05088 0.00873 0.31112 -0.07971
68 5PZ -0.00571 -0.00691 0.21556 0.24298 -0.14029
69 5 H 1S 0.00616 -0.01344 -0.02870 -0.08829 -0.05098
70 2S -0.19003 -0.30816 -0.07971 -2.86785 -1.65575
71 3S -2.47159 -0.25022 -0.29572 -4.91898 -2.83997
72 4PX 0.00444 0.00151 0.00087 -0.01771 -0.00614
73 4PY -0.00165 0.00087 0.00050 -0.00614 -0.01063
74 4PZ 0.00226 -0.00230 -0.00429 -0.00613 -0.00354
75 5PX -0.11372 -0.08813 0.01511 -0.43896 -0.31112
76 5PY 0.07951 -0.05088 0.00873 -0.31112 -0.07971
77 5PZ -0.00571 -0.00691 0.21556 -0.24298 -0.14029
21 22 23 24 25
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 0.15927 0.16784 0.16784 0.23168 0.26807
1 1 C 1S 0.05692 0.00000 0.00000 -0.03426 0.00000
2 2S -0.28324 0.00000 0.00000 0.04681 0.00000
3 3S 1.98155 0.00000 0.00000 1.52855 0.00000
4 4S 10.12257 0.00000 0.00000 0.61057 0.00000
5 5PX 0.00000 -0.00647 0.00000 0.00000 0.26655
6 5PY 0.00000 0.00000 -0.00647 0.00000 0.00000
7 5PZ -0.04065 0.00000 0.00000 0.38951 0.00000
8 6PX 0.00000 0.59265 0.00000 0.00000 0.57254
9 6PY 0.00000 0.00000 0.59265 0.00000 0.00000
10 6PZ -0.82764 0.00000 0.00000 -0.93395 0.00000
11 7PX 0.00000 -0.12684 0.00000 0.00000 -1.12161
12 7PY 0.00000 0.00000 -0.12684 0.00000 0.00000
13 7PZ 0.03553 0.00000 0.00000 -1.45402 0.00000
14 8D 0 -0.00788 0.00000 0.00000 -0.04844 0.00000
15 8D+1 0.00000 -0.00345 0.00000 0.00000 -0.00354
16 8D-1 0.00000 0.00000 -0.00345 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00394 0.00000 0.00000
18 8D-2 0.00000 0.00394 0.00000 0.00000 0.05040
19 9D 0 -0.20375 0.00000 0.00000 -0.50280 0.00000
20 9D+1 0.00000 -0.08173 0.00000 0.00000 0.29317
21 9D-1 0.00000 0.00000 -0.08173 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.16712 0.00000 0.00000
23 9D-2 0.00000 -0.16712 0.00000 0.00000 -0.53292
24 2 Cl 1S -0.00079 0.00000 0.00000 -0.02533 0.00000
25 2S -0.02123 0.00000 0.00000 0.06916 0.00000
26 3S -0.04081 0.00000 0.00000 -0.20270 0.00000
27 4S 0.29811 0.00000 0.00000 -0.19611 0.00000
28 5S -2.17399 0.00000 0.00000 3.11961 0.00000
29 6PX 0.00000 0.06348 0.00000 0.00000 0.00833
30 6PY 0.00000 0.00000 0.06348 0.00000 0.00000
31 6PZ 0.05985 0.00000 0.00000 -0.12903 0.00000
32 7PX 0.00000 -0.13236 0.00000 0.00000 -0.01524
33 7PY 0.00000 0.00000 -0.13236 0.00000 0.00000
34 7PZ -0.14776 0.00000 0.00000 0.33958 0.00000
35 8PX 0.00000 -0.48683 0.00000 0.00000 -0.17800
36 8PY 0.00000 0.00000 -0.48683 0.00000 0.00000
37 8PZ -0.37985 0.00000 0.00000 -0.27602 0.00000
38 9PX 0.00000 1.71808 0.00000 0.00000 0.12994
39 9PY 0.00000 0.00000 1.71808 0.00000 0.00000
40 9PZ 1.07861 0.00000 0.00000 -0.97920 0.00000
41 10D 0 -0.04614 0.00000 0.00000 0.04580 0.00000
42 10D+1 0.00000 0.03181 0.00000 0.00000 -0.03506
43 10D-1 0.00000 0.00000 0.03181 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00468 0.00000 0.00000
45 10D-2 0.00000 0.00468 0.00000 0.00000 0.01542
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48 11D-1 0.00000 0.00000 -0.04190 0.00000 0.00000
49 11D+2 0.00000 0.00000 -0.00227 0.00000 0.00000
50 11D-2 0.00000 -0.00227 0.00000 0.00000 0.14247
51 3 H 1S -0.00236 0.00000 -0.00507 -0.00514 0.00000
52 2S -2.03707 0.00000 -1.28150 -1.18797 0.00000
53 3S -1.60727 0.00000 -1.32926 -0.55211 0.00000
54 4PX 0.00000 -0.00159 0.00000 0.00000 0.00762
55 4PY 0.02683 0.00000 -0.00085 0.01193 0.00000
56 4PZ -0.00880 0.00000 0.00560 0.02181 0.00000
57 5PX 0.00000 0.07866 0.00000 0.00000 0.77806
58 5PY 0.44710 0.00000 0.39531 0.41392 0.00000
59 5PZ -0.13382 0.00000 -0.20112 0.03261 0.00000
60 4 H 1S -0.00236 -0.00439 0.00254 -0.00514 -0.10124
61 2S -2.03707 -1.10981 0.64075 -1.18797 -1.27989
62 3S -1.60727 -1.15118 0.66463 -0.55211 2.05860
63 4PX 0.02324 -0.00104 -0.00032 0.01033 -0.00099
64 4PY -0.01342 -0.00032 -0.00141 -0.00597 0.00497
65 4PZ -0.00880 0.00485 -0.00280 0.02181 -0.00632
66 5PX 0.38720 0.31615 -0.13711 0.35846 -0.03477
67 5PY -0.22355 -0.13711 0.15782 -0.20696 0.46928
68 5PZ -0.13382 -0.17417 0.10056 0.03261 -0.16880
69 5 H 1S -0.00236 0.00439 0.00254 -0.00514 0.10124
70 2S -2.03707 1.10981 0.64075 -1.18797 1.27989
71 3S -1.60727 1.15118 0.66463 -0.55211 -2.05860
72 4PX -0.02324 -0.00104 0.00032 -0.01033 -0.00099
73 4PY -0.01342 0.00032 -0.00141 -0.00597 -0.00497
74 4PZ -0.00880 -0.00485 -0.00280 0.02181 0.00632
75 5PX -0.38720 0.31615 0.13711 -0.35846 -0.03477
76 5PY -0.22355 0.13711 0.15782 -0.20696 -0.46928
77 5PZ -0.13382 0.17417 0.10056 0.03261 0.16880
26 27 28 29 30
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.26807 0.29964 0.35393 0.35393 0.38148
1 1 C 1S 0.00000 0.01208 0.00000 0.00000 -0.10058
2 2S 0.00000 0.07011 0.00000 0.00000 0.14200
3 3S 0.00000 -0.49722 0.00000 0.00000 1.69744
4 4S 0.00000 -5.03275 0.00000 0.00000 8.02315
5 5PX 0.00000 0.00000 0.09773 0.00000 0.00000
6 5PY 0.26655 0.00000 0.00000 0.09773 0.00000
7 5PZ 0.00000 -0.16899 0.00000 0.00000 0.08979
8 6PX 0.00000 0.00000 0.81137 0.00000 0.00000
9 6PY 0.57254 0.00000 0.00000 0.81137 0.00000
10 6PZ 0.00000 -2.13244 0.00000 0.00000 0.32070
11 7PX 0.00000 0.00000 1.64036 0.00000 0.00000
12 7PY -1.12161 0.00000 0.00000 1.64036 0.00000
13 7PZ 0.00000 -2.10928 0.00000 0.00000 0.97648
14 8D 0 0.00000 -0.02219 0.00000 0.00000 0.02809
15 8D+1 0.00000 0.00000 0.06728 0.00000 0.00000
16 8D-1 -0.00354 0.00000 0.00000 0.06728 0.00000
17 8D+2 0.05040 0.00000 0.00000 -0.04058 0.00000
18 8D-2 0.00000 0.00000 -0.04058 0.00000 0.00000
19 9D 0 0.00000 -0.59555 0.00000 0.00000 -0.24948
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21 9D-1 0.29317 0.00000 0.00000 -0.83032 0.00000
22 9D+2 -0.53292 0.00000 0.00000 0.61823 0.00000
23 9D-2 0.00000 0.00000 0.61823 0.00000 0.00000
24 2 Cl 1S 0.00000 -0.01652 0.00000 0.00000 -0.00437
25 2S 0.00000 0.05211 0.00000 0.00000 0.02523
26 3S 0.00000 -0.12227 0.00000 0.00000 -0.01634
27 4S 0.00000 -0.38776 0.00000 0.00000 -0.11684
28 5S 0.00000 7.70881 0.00000 0.00000 -2.91205
29 6PX 0.00000 0.00000 0.03062 0.00000 0.00000
30 6PY 0.00833 0.00000 0.00000 0.03062 0.00000
31 6PZ 0.00000 0.05856 0.00000 0.00000 -0.04626
32 7PX 0.00000 0.00000 -0.08755 0.00000 0.00000
33 7PY -0.01524 0.00000 0.00000 -0.08755 0.00000
34 7PZ 0.00000 -0.08381 0.00000 0.00000 0.09619
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36 8PY -0.17800 0.00000 0.00000 0.11484 0.00000
37 8PZ 0.00000 -1.83253 0.00000 0.00000 0.49093
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39 9PY 0.12994 0.00000 0.00000 -0.57552 0.00000
40 9PZ 0.00000 -1.83097 0.00000 0.00000 0.11898
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43 10D-1 -0.03506 0.00000 0.00000 -0.07261 0.00000
44 10D+2 0.01542 0.00000 0.00000 -0.02707 0.00000
45 10D-2 0.00000 0.00000 -0.02707 0.00000 0.00000
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48 11D-1 0.02888 0.00000 0.00000 -0.32524 0.00000
49 11D+2 0.14247 0.00000 0.00000 -0.12462 0.00000
50 11D-2 0.00000 0.00000 -0.12462 0.00000 0.00000
51 3 H 1S -0.11690 -0.02508 0.00000 -0.06576 -0.09713
52 2S -1.47789 -0.70065 0.00000 -1.22093 -2.29841
53 3S 2.37707 0.00585 0.00000 -1.28488 -0.73182
54 4PX 0.00000 0.00000 -0.00788 0.00000 0.00000
55 4PY -0.00386 0.00095 0.00000 0.00940 0.01447
56 4PZ -0.00729 0.01493 0.00000 -0.00077 0.00359
57 5PX 0.00000 0.00000 -0.94572 0.00000 0.00000
58 5PY -0.30571 0.02835 0.00000 0.47236 -0.31720
59 5PZ -0.19491 -0.01312 0.00000 1.32970 -0.41156
60 4 H 1S 0.05845 -0.02508 -0.05695 0.03288 -0.09713
61 2S 0.73895 -0.70065 -1.05735 0.61046 -2.29841
62 3S -1.18854 0.00585 -1.11274 0.64244 -0.73182
63 4PX 0.00497 0.00083 0.00508 -0.00748 0.01253
64 4PY 0.00475 -0.00048 -0.00748 -0.00356 -0.00724
65 4PZ 0.00365 0.01493 -0.00066 0.00038 0.00359
66 5PX 0.46928 0.02455 0.11784 -0.61405 -0.27470
67 5PY 0.50712 -0.01418 -0.61405 -0.59120 0.15860
68 5PZ 0.09746 -0.01312 1.15155 -0.66485 -0.41156
69 5 H 1S 0.05845 -0.02508 0.05695 0.03288 -0.09713
70 2S 0.73895 -0.70065 1.05735 0.61046 -2.29841
71 3S -1.18854 0.00585 1.11274 0.64244 -0.73182
72 4PX -0.00497 -0.00083 0.00508 0.00748 -0.01253
73 4PY 0.00475 -0.00048 0.00748 -0.00356 -0.00724
74 4PZ 0.00365 0.01493 0.00066 0.00038 0.00359
75 5PX -0.46928 -0.02455 0.11784 0.61405 0.27470
76 5PY 0.50712 -0.01418 0.61405 -0.59120 0.15860
77 5PZ 0.09746 -0.01312 -1.15155 -0.66485 -0.41156
31 32 33 34 35
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.44074 0.44074 0.46558 0.48261 0.48261
1 1 C 1S 0.00000 0.00000 -0.02771 0.00000 0.00000
2 2S 0.00000 0.00000 0.03699 0.00000 0.00000
3 3S 0.00000 0.00000 0.68441 0.00000 0.00000
4 4S 0.00000 0.00000 8.14661 0.00000 0.00000
5 5PX -0.12934 0.00000 0.00000 0.02761 0.00000
6 5PY 0.00000 -0.12934 0.00000 0.00000 0.02761
7 5PZ 0.00000 0.00000 -0.23903 0.00000 0.00000
8 6PX -4.69811 0.00000 0.00000 1.82000 0.00000
9 6PY 0.00000 -4.69811 0.00000 0.00000 1.82000
10 6PZ 0.00000 0.00000 -2.26301 0.00000 0.00000
11 7PX -3.64463 0.00000 0.00000 0.32410 0.00000
12 7PY 0.00000 -3.64463 0.00000 0.00000 0.32410
13 7PZ 0.00000 0.00000 -0.45553 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.04584 0.00000 0.00000
15 8D+1 0.03296 0.00000 0.00000 -0.01363 0.00000
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17 8D+2 0.00000 0.06357 0.00000 0.00000 -0.03940
18 8D-2 0.06357 0.00000 0.00000 -0.03940 0.00000
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20 9D+1 0.61744 0.00000 0.00000 0.33955 0.00000
21 9D-1 0.00000 0.61744 0.00000 0.00000 0.33955
22 9D+2 0.00000 0.88700 0.00000 0.00000 0.68640
23 9D-2 0.88700 0.00000 0.00000 0.68640 0.00000
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25 2S 0.00000 0.00000 -0.12577 0.00000 0.00000
26 3S 0.00000 0.00000 -0.11952 0.00000 0.00000
27 4S 0.00000 0.00000 1.82413 0.00000 0.00000
28 5S 0.00000 0.00000 -3.94217 0.00000 0.00000
29 6PX 0.02671 0.00000 0.00000 0.00410 0.00000
30 6PY 0.00000 0.02671 0.00000 0.00000 0.00410
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33 7PY 0.00000 -0.07436 0.00000 0.00000 -0.00485
34 7PZ 0.00000 0.00000 0.08518 0.00000 0.00000
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36 8PY 0.00000 -0.08967 0.00000 0.00000 -0.21615
37 8PZ 0.00000 0.00000 -0.58434 0.00000 0.00000
38 9PX 0.68055 0.00000 0.00000 0.05202 0.00000
39 9PY 0.00000 0.68055 0.00000 0.00000 0.05202
40 9PZ 0.00000 0.00000 1.82339 0.00000 0.00000
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43 10D-1 0.00000 -0.05772 0.00000 0.00000 -0.04556
44 10D+2 0.00000 0.00190 0.00000 0.00000 0.12311
45 10D-2 0.00190 0.00000 0.00000 0.12311 0.00000
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47 11D+1 -0.18168 0.00000 0.00000 -0.07131 0.00000
48 11D-1 0.00000 -0.18168 0.00000 0.00000 -0.07131
49 11D+2 0.00000 0.00594 0.00000 0.00000 0.60525
50 11D-2 0.00594 0.00000 0.00000 0.60525 0.00000
51 3 H 1S 0.00000 -0.07399 -0.00090 0.00000 -0.03299
52 2S 0.00000 8.14125 -1.80529 0.00000 -1.81995
53 3S 0.00000 3.15572 -0.76620 0.00000 -0.50382
54 4PX 0.00904 0.00000 0.00000 -0.00369 0.00000
55 4PY 0.00000 -0.03067 0.00915 0.00000 0.01951
56 4PZ 0.00000 0.00892 -0.01663 0.00000 -0.00542
57 5PX 0.76001 0.00000 0.00000 -0.83132 0.00000
58 5PY 0.00000 -1.66159 0.07801 0.00000 1.14336
59 5PZ 0.00000 0.88847 1.05931 0.00000 -0.62720
60 4 H 1S -0.06408 0.03700 -0.00090 -0.02857 0.01649
61 2S 7.05053 -4.07063 -1.80529 -1.57613 0.90998
62 3S 2.73294 -1.57786 -0.76620 -0.43632 0.25191
63 4PX -0.02074 0.01720 0.00792 0.01371 -0.01005
64 4PY 0.01720 -0.00089 -0.00457 -0.01005 0.00211
65 4PZ 0.00773 -0.00446 -0.01663 -0.00470 0.00271
66 5PX -1.05619 1.04858 0.06756 0.64969 -0.85506
67 5PY 1.04858 0.15461 -0.03901 -0.85506 -0.33765
68 5PZ 0.76943 -0.44423 1.05931 -0.54317 0.31360
69 5 H 1S 0.06408 0.03700 -0.00090 0.02857 0.01649
70 2S -7.05053 -4.07063 -1.80529 1.57613 0.90998
71 3S -2.73294 -1.57786 -0.76620 0.43632 0.25191
72 4PX -0.02074 -0.01720 -0.00792 0.01371 0.01005
73 4PY -0.01720 -0.00089 -0.00457 0.01005 0.00211
74 4PZ -0.00773 -0.00446 -0.01663 0.00470 0.00271
75 5PX -1.05619 -1.04858 -0.06756 0.64969 0.85506
76 5PY -1.04858 0.15461 -0.03901 0.85506 -0.33765
77 5PZ -0.76943 -0.44423 1.05931 0.54317 0.31360
36 37 38 39 40
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.50309 0.55243 0.57735 0.57735 0.64293
1 1 C 1S 0.00000 -0.12805 0.00000 0.00000 -0.02033
2 2S 0.00000 -0.10745 0.00000 0.00000 -0.06960
3 3S 0.00000 10.53158 0.00000 0.00000 4.30291
4 4S 0.00000 5.45611 0.00000 0.00000 1.34601
5 5PX 0.00000 0.00000 0.08901 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.08901 0.00000
7 5PZ 0.00000 -0.13367 0.00000 0.00000 0.00824
8 6PX 0.00000 0.00000 -2.61676 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -2.61676 0.00000
10 6PZ 0.00000 -2.79759 0.00000 0.00000 -0.56757
11 7PX 0.00000 0.00000 0.39488 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.39488 0.00000
13 7PZ 0.00000 -0.52627 0.00000 0.00000 -0.18226
14 8D 0 0.00000 -0.01705 0.00000 0.00000 0.04298
15 8D+1 0.00000 0.00000 0.00997 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00997 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00790 0.00000
18 8D-2 0.00000 0.00000 0.00790 0.00000 0.00000
19 9D 0 0.00000 0.11780 0.00000 0.00000 -2.98767
20 9D+1 0.00000 0.00000 1.24903 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 1.24903 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.66091 0.00000
23 9D-2 0.00000 0.00000 0.66091 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00612 0.00000 0.00000 0.00449
25 2S 0.00000 -0.03505 0.00000 0.00000 -0.10877
26 3S 0.00000 0.02426 0.00000 0.00000 -0.09742
27 4S 0.00000 0.23727 0.00000 0.00000 2.19899
28 5S 0.00000 0.61905 0.00000 0.00000 1.93866
29 6PX 0.00000 0.00000 0.00392 0.00000 0.00000
30 6PY 0.00000 0.00000 0.00000 0.00392 0.00000
31 6PZ 0.00000 0.04033 0.00000 0.00000 0.00046
32 7PX 0.00000 0.00000 0.01642 0.00000 0.00000
33 7PY 0.00000 0.00000 0.00000 0.01642 0.00000
34 7PZ 0.00000 -0.09441 0.00000 0.00000 0.01974
35 8PX 0.00000 0.00000 -0.56867 0.00000 0.00000
36 8PY 0.00000 0.00000 0.00000 -0.56867 0.00000
37 8PZ 0.00000 -0.66978 0.00000 0.00000 -2.07060
38 9PX 0.00000 0.00000 0.32027 0.00000 0.00000
39 9PY 0.00000 0.00000 0.00000 0.32027 0.00000
40 9PZ 0.00000 -0.12438 0.00000 0.00000 -0.39826
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42 10D+1 0.00000 0.00000 -0.13811 0.00000 0.00000
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44 10D+2 0.00000 0.00000 0.00000 -0.04074 0.00000
45 10D-2 0.00000 0.00000 -0.04074 0.00000 0.00000
46 11D 0 0.00000 0.27038 0.00000 0.00000 0.10430
47 11D+1 0.00000 0.00000 -0.27121 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 -0.27121 0.00000
49 11D+2 0.00000 0.00000 0.00000 -0.33051 0.00000
50 11D-2 0.00000 0.00000 -0.33051 0.00000 0.00000
51 3 H 1S 0.00000 -0.03811 0.00000 -0.09482 0.06083
52 2S 0.00000 -4.74093 0.00000 6.98958 -3.01401
53 3S 0.00000 -0.86721 0.00000 -0.86950 -0.26907
54 4PX -0.02959 0.00000 0.03121 0.00000 0.00000
55 4PY 0.00000 0.00275 0.00000 0.00734 -0.00374
56 4PZ 0.00000 0.00038 0.00000 0.03032 0.01361
57 5PX 1.33834 0.00000 -0.96824 0.00000 0.00000
58 5PY 0.00000 2.07653 0.00000 -3.15902 0.30251
59 5PZ 0.00000 -0.38120 0.00000 -0.75274 -1.68452
60 4 H 1S 0.00000 -0.03811 -0.08211 0.04741 0.06083
61 2S 0.00000 -4.74093 6.05315 -3.49479 -3.01401
62 3S 0.00000 -0.86721 -0.75301 0.43475 -0.26907
63 4PX 0.01480 0.00238 0.01331 0.01033 -0.00324
64 4PY 0.02563 -0.00138 0.01033 0.02524 0.00187
65 4PZ 0.00000 0.00038 0.02626 -0.01516 0.01361
66 5PX -0.66917 1.79833 -2.61132 0.94863 0.26198
67 5PY -1.15904 -1.03827 0.94863 -1.51594 -0.15126
68 5PZ 0.00000 -0.38120 -0.65189 0.37637 -1.68452
69 5 H 1S 0.00000 -0.03811 0.08211 0.04741 0.06083
70 2S 0.00000 -4.74093 -6.05315 -3.49479 -3.01401
71 3S 0.00000 -0.86721 0.75301 0.43475 -0.26907
72 4PX 0.01480 -0.00238 0.01331 -0.01033 0.00324
73 4PY -0.02563 -0.00138 -0.01033 0.02524 0.00187
74 4PZ 0.00000 0.00038 -0.02626 -0.01516 0.01361
75 5PX -0.66917 -1.79833 -2.61132 -0.94863 -0.26198
76 5PY 1.15904 -1.03827 -0.94863 -1.51594 -0.15126
77 5PZ 0.00000 -0.38120 0.65189 0.37637 -1.68452
41 42 43 44 45
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.65803 0.65803 0.66774 0.66774 0.71718
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.08544
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02378
3 3S 0.00000 0.00000 0.00000 0.00000 -2.53437
4 4S 0.00000 0.00000 0.00000 0.00000 -1.55900
5 5PX 0.19293 0.00000 -0.28514 0.00000 0.00000
6 5PY 0.00000 0.19293 0.00000 -0.28514 0.00000
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8 6PX -4.51916 0.00000 -5.04136 0.00000 0.00000
9 6PY 0.00000 -4.51916 0.00000 -5.04136 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -4.51982
11 7PX 0.78063 0.00000 -0.99361 0.00000 0.00000
12 7PY 0.00000 0.78063 0.00000 -0.99361 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.17008
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18 8D-2 -0.01246 0.00000 -0.02649 0.00000 0.00000
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52 2S 0.00000 11.73797 0.00000 8.04571 -1.28065
53 3S 0.00000 -0.67013 0.00000 1.47464 -0.16046
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59 5PZ 0.00000 2.24918 0.00000 1.37502 0.05655
60 4 H 1S -0.00911 0.00526 0.16751 -0.09671 -0.01008
61 2S 10.16538 -5.86898 6.96779 -4.02285 -1.28065
62 3S -0.58035 0.33506 1.27708 -0.73732 -0.16046
63 4PX 0.00591 0.01650 0.02428 -0.02285 -0.00312
64 4PY 0.01650 0.02496 -0.02285 -0.00210 0.00180
65 4PZ 0.00925 -0.00534 -0.01189 0.00687 -0.00432
66 5PX -3.78142 0.73726 -2.73394 1.94777 -0.00423
67 5PY 0.73726 -2.93011 1.94777 -0.48485 0.00244
68 5PZ 1.94785 -1.12459 1.19080 -0.68751 0.05655
69 5 H 1S 0.00911 0.00526 -0.16751 -0.09671 -0.01008
70 2S -10.16538 -5.86898 -6.96779 -4.02285 -1.28065
71 3S 0.58035 0.33506 -1.27708 -0.73732 -0.16046
72 4PX 0.00591 -0.01650 0.02428 0.02285 0.00312
73 4PY -0.01650 0.02496 0.02285 -0.00210 0.00180
74 4PZ -0.00925 -0.00534 0.01189 0.00687 -0.00432
75 5PX -3.78142 -0.73726 -2.73394 -1.94777 0.00423
76 5PY -0.73726 -2.93011 -1.94777 -0.48485 0.00244
77 5PZ -1.94785 -1.12459 -1.19080 -0.68751 0.05655
46 47 48 49 50
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.79263 0.79263 0.97235 1.00049 1.00049
1 1 C 1S 0.00000 0.00000 -0.04708 0.00000 0.00000
2 2S 0.00000 0.00000 0.01013 0.00000 0.00000
3 3S 0.00000 0.00000 -0.63291 0.00000 0.00000
4 4S 0.00000 0.00000 0.23434 0.00000 0.00000
5 5PX 0.00425 0.00000 0.00000 0.00000 -0.75877
6 5PY 0.00000 0.00425 0.00000 -0.75877 0.00000
7 5PZ 0.00000 0.00000 -0.64178 0.00000 0.00000
8 6PX -1.53818 0.00000 0.00000 0.00000 3.55636
9 6PY 0.00000 -1.53818 0.00000 3.55636 0.00000
10 6PZ 0.00000 0.00000 5.81163 0.00000 0.00000
11 7PX -0.92281 0.00000 0.00000 0.00000 1.03953
12 7PY 0.00000 -0.92281 0.00000 1.03953 0.00000
13 7PZ 0.00000 0.00000 1.29602 0.00000 0.00000
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15 8D+1 -0.05213 0.00000 0.00000 0.00000 -0.23565
16 8D-1 0.00000 -0.05213 0.00000 -0.23565 0.00000
17 8D+2 0.00000 -0.03000 0.00000 -0.27791 0.00000
18 8D-2 -0.03000 0.00000 0.00000 0.00000 -0.27791
19 9D 0 0.00000 0.00000 0.77790 0.00000 0.00000
20 9D+1 3.51398 0.00000 0.00000 0.00000 0.50481
21 9D-1 0.00000 3.51398 0.00000 0.50481 0.00000
22 9D+2 0.00000 -1.15411 0.00000 1.49011 0.00000
23 9D-2 -1.15411 0.00000 0.00000 0.00000 1.49011
24 2 Cl 1S 0.00000 0.00000 -0.02849 0.00000 0.00000
25 2S 0.00000 0.00000 0.11426 0.00000 0.00000
26 3S 0.00000 0.00000 -0.20424 0.00000 0.00000
27 4S 0.00000 0.00000 -1.86522 0.00000 0.00000
28 5S 0.00000 0.00000 -4.74900 0.00000 0.00000
29 6PX 0.14067 0.00000 0.00000 0.00000 -0.07162
30 6PY 0.00000 0.14067 0.00000 -0.07162 0.00000
31 6PZ 0.00000 0.00000 0.17911 0.00000 0.00000
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33 7PY 0.00000 -0.48727 0.00000 0.32511 0.00000
34 7PZ 0.00000 0.00000 -0.83461 0.00000 0.00000
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36 8PY 0.00000 -1.00344 0.00000 -0.99161 0.00000
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39 9PY 0.00000 -0.21074 0.00000 -0.14898 0.00000
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43 10D-1 0.00000 -0.03069 0.00000 0.04605 0.00000
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47 11D+1 1.43245 0.00000 0.00000 0.00000 0.41338
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50 11D-2 0.02657 0.00000 0.00000 0.00000 -0.34180
51 3 H 1S 0.00000 0.06553 -0.21067 0.35988 0.00000
52 2S 0.00000 3.77553 2.42566 -2.00357 0.00000
53 3S 0.00000 1.13594 0.30001 -0.67528 0.00000
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55 4PY 0.00000 0.03106 -0.11846 0.27441 0.00000
56 4PZ 0.00000 -0.00342 -0.03412 -0.14129 0.00000
57 5PX 1.23915 0.00000 0.00000 0.00000 -1.49905
58 5PY 0.00000 -1.74430 -0.60132 0.24209 0.00000
59 5PZ 0.00000 -1.40165 -0.25805 -0.36085 0.00000
60 4 H 1S 0.05675 -0.03277 -0.21067 -0.17994 0.31167
61 2S 3.26970 -1.88776 2.42566 1.00178 -1.73514
62 3S 0.98375 -0.56797 0.30001 0.33764 -0.58481
63 4PX 0.02200 -0.01569 -0.10259 -0.14314 0.19177
64 4PY -0.01569 0.00389 0.05923 0.02648 -0.14314
65 4PZ -0.00296 0.00171 -0.03412 0.07064 -0.12236
66 5PX -0.99844 1.29187 -0.52076 -0.75393 -0.19320
67 5PY 1.29187 0.49329 0.30066 -1.06377 -0.75393
68 5PZ -1.21387 0.70083 -0.25805 0.18042 -0.31250
69 5 H 1S -0.05675 -0.03277 -0.21067 -0.17994 -0.31167
70 2S -3.26970 -1.88776 2.42566 1.00178 1.73514
71 3S -0.98375 -0.56797 0.30001 0.33764 0.58481
72 4PX 0.02200 0.01569 0.10259 0.14314 0.19177
73 4PY 0.01569 0.00389 0.05923 0.02648 0.14314
74 4PZ 0.00296 0.00171 -0.03412 0.07064 0.12236
75 5PX -0.99844 -1.29187 0.52076 0.75393 -0.19320
76 5PY -1.29187 0.49329 0.30066 -1.06377 0.75393
77 5PZ 1.21387 0.70083 -0.25805 0.18042 0.31250
51 52 53 54 55
(E)--V (E)--V (A1)--V (A1)--V (E)--V
Eigenvalues -- 1.07462 1.07462 1.08836 1.30132 1.32461
1 1 C 1S 0.00000 0.00000 0.02050 0.01967 0.00000
2 2S 0.00000 0.00000 -0.62609 -0.14410 0.00000
3 3S 0.00000 0.00000 2.23041 -1.93929 0.00000
4 4S 0.00000 0.00000 6.67514 -2.77778 0.00000
5 5PX 0.28451 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.28451 0.00000 0.00000 0.51951
7 5PZ 0.00000 0.00000 0.07585 -0.96304 0.00000
8 6PX -4.17845 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -4.17845 0.00000 0.00000 -6.14473
10 6PZ 0.00000 0.00000 2.04750 3.24739 0.00000
11 7PX -1.01288 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -1.01288 0.00000 0.00000 -1.68775
13 7PZ 0.00000 0.00000 1.00654 0.28478 0.00000
14 8D 0 0.00000 0.00000 -0.18090 -0.35546 0.00000
15 8D+1 0.07563 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.03451 0.00000 0.00000 -0.30728
18 8D-2 0.03451 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 1.31207 0.87667 0.00000
20 9D+1 2.09021 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 2.09021 0.00000 0.00000 0.83117
22 9D+2 0.00000 -0.00935 0.00000 0.00000 1.59662
23 9D-2 -0.00935 0.00000 0.00000 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00000 -0.00757 0.02192 0.00000
25 2S 0.00000 0.00000 0.05158 0.09799 0.00000
26 3S 0.00000 0.00000 -0.02779 0.40968 0.00000
27 4S 0.00000 0.00000 -1.30564 -2.45294 0.00000
28 5S 0.00000 0.00000 -4.98010 2.08670 0.00000
29 6PX -0.25812 0.00000 0.00000 0.00000 0.00000
30 6PY 0.00000 -0.25812 0.00000 0.00000 0.01009
31 6PZ 0.00000 0.00000 0.14828 -0.12483 0.00000
32 7PX 1.17684 0.00000 0.00000 0.00000 0.00000
33 7PY 0.00000 1.17684 0.00000 0.00000 -0.09421
34 7PZ 0.00000 0.00000 -0.65138 0.72471 0.00000
35 8PX -2.51932 0.00000 0.00000 0.00000 0.00000
36 8PY 0.00000 -2.51932 0.00000 0.00000 0.45921
37 8PZ 0.00000 0.00000 2.84003 -0.56494 0.00000
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39 9PY 0.00000 0.68892 0.00000 0.00000 0.31805
40 9PZ 0.00000 0.00000 0.77004 -0.76223 0.00000
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43 10D-1 0.00000 0.12196 0.00000 0.00000 0.46834
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45 10D-2 0.03390 0.00000 0.00000 0.00000 0.00000
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49 11D+2 0.00000 0.12094 0.00000 0.00000 -0.10855
50 11D-2 0.12094 0.00000 0.00000 0.00000 0.00000
51 3 H 1S 0.00000 -0.03312 0.70247 0.22100 0.88529
52 2S 0.00000 8.66774 -1.10323 1.09846 7.01240
53 3S 0.00000 0.45572 -0.41941 0.21799 1.32576
54 4PX 0.00446 0.00000 0.00000 0.00000 0.00000
55 4PY 0.00000 -0.06301 0.17790 0.00391 -0.04639
56 4PZ 0.00000 0.04087 -0.02152 0.07609 -0.05395
57 5PX 0.35910 0.00000 0.00000 0.00000 0.00000
58 5PY 0.00000 -3.15510 -0.15698 -0.20038 -1.33263
59 5PZ 0.00000 0.21884 0.25055 -0.76016 0.46478
60 4 H 1S -0.02869 0.01656 0.70247 0.22100 -0.44265
61 2S 7.50649 -4.33387 -1.10323 1.09846 -3.50620
62 3S 0.39467 -0.22786 -0.41941 0.21799 -0.66288
63 4PX -0.04614 0.02921 0.15406 0.00339 -0.01695
64 4PY 0.02921 -0.01241 -0.08895 -0.00196 -0.07575
65 4PZ 0.03539 -0.02043 -0.02152 0.07609 0.02698
66 5PX -2.27655 1.52170 -0.13595 -0.17354 0.71035
67 5PY 1.52170 -0.51945 0.07849 0.10019 -0.10227
68 5PZ 0.18952 -0.10942 0.25055 -0.76016 -0.23239
69 5 H 1S 0.02869 0.01656 0.70247 0.22100 -0.44265
70 2S -7.50649 -4.33387 -1.10323 1.09846 -3.50620
71 3S -0.39467 -0.22786 -0.41941 0.21799 -0.66288
72 4PX -0.04614 -0.02921 -0.15406 -0.00339 0.01695
73 4PY -0.02921 -0.01241 -0.08895 -0.00196 -0.07575
74 4PZ -0.03539 -0.02043 -0.02152 0.07609 0.02698
75 5PX -2.27655 -1.52170 0.13595 0.17354 -0.71035
76 5PY -1.52170 -0.51945 0.07849 0.10019 -0.10227
77 5PZ -0.18952 -0.10942 0.25055 -0.76016 -0.23239
56 57 58 59 60
(E)--V (A1)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.32461 1.43082 1.44954 1.44954 1.50905
1 1 C 1S 0.00000 -0.01928 0.00000 0.00000 0.00000
2 2S 0.00000 0.46699 0.00000 0.00000 0.00000
3 3S 0.00000 -2.21664 0.00000 0.00000 0.00000
4 4S 0.00000 -2.42426 0.00000 0.00000 0.00000
5 5PX -0.51951 0.00000 0.00000 -0.03121 0.00000
6 5PY 0.00000 0.00000 -0.03121 0.00000 0.21610
7 5PZ 0.00000 0.36382 0.00000 0.00000 0.00000
8 6PX 6.14473 0.00000 0.00000 0.08738 0.00000
9 6PY 0.00000 0.00000 0.08738 0.00000 -3.37356
10 6PZ 0.00000 -2.19600 0.00000 0.00000 0.00000
11 7PX 1.68775 0.00000 0.00000 0.25814 0.00000
12 7PY 0.00000 0.00000 0.25814 0.00000 -0.47281
13 7PZ 0.00000 -0.47000 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.24196 0.00000 0.00000 0.00000
15 8D+1 0.37849 0.00000 0.00000 -0.01600 0.00000
16 8D-1 0.00000 0.00000 -0.01600 0.00000 0.20067
17 8D+2 0.00000 0.00000 -0.07135 0.00000 -0.30428
18 8D-2 0.30728 0.00000 0.00000 -0.07135 0.00000
19 9D 0 0.00000 -0.22283 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 0.39192 0.00000 0.16853
22 9D+2 0.00000 0.00000 0.61564 0.00000 1.63079
23 9D-2 -1.59662 0.00000 0.00000 0.61564 0.00000
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26 3S 0.00000 0.29729 0.00000 0.00000 0.00000
27 4S 0.00000 0.38925 0.00000 0.00000 0.00000
28 5S 0.00000 2.89445 0.00000 0.00000 0.00000
29 6PX -0.01009 0.00000 0.00000 0.00012 0.00000
30 6PY 0.00000 0.00000 0.00012 0.00000 -0.03301
31 6PZ 0.00000 0.04415 0.00000 0.00000 0.00000
32 7PX 0.09421 0.00000 0.00000 0.00123 0.00000
33 7PY 0.00000 0.00000 0.00123 0.00000 0.17246
34 7PZ 0.00000 -0.16114 0.00000 0.00000 0.00000
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36 8PY 0.00000 0.00000 -0.12522 0.00000 -0.31687
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39 9PY 0.00000 0.00000 -0.03327 0.00000 -0.17695
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45 10D-2 0.09222 0.00000 0.00000 1.23041 0.00000
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47 11D+1 0.87951 0.00000 0.00000 0.17794 0.00000
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50 11D-2 0.10855 0.00000 0.00000 -1.03352 0.00000
51 3 H 1S 0.00000 -0.19519 0.29825 0.00000 0.40694
52 2S 0.00000 0.24266 -0.13431 0.00000 6.31542
53 3S 0.00000 0.07980 -0.39984 0.00000 0.39279
54 4PX 0.08554 0.00000 0.00000 -0.04042 0.00000
55 4PY 0.00000 -0.05123 0.01995 0.00000 -0.06018
56 4PZ 0.00000 0.08855 -0.01714 0.00000 -0.09774
57 5PX -0.30785 0.00000 0.00000 -0.17019 0.00000
58 5PY 0.00000 0.04563 0.18357 0.00000 -1.65060
59 5PZ 0.00000 0.18427 -0.29648 0.00000 1.17531
60 4 H 1S -0.76669 -0.19519 -0.14913 0.25830 -0.20347
61 2S -6.07291 0.24266 0.06716 -0.11632 -3.15771
62 3S -1.14814 0.07980 0.19992 -0.34628 -0.19640
63 4PX 0.05618 -0.04436 -0.02614 0.00486 -0.03882
64 4PY 0.01695 0.02561 -0.02532 -0.02614 -0.12741
65 4PZ 0.04672 0.08855 0.00857 -0.01484 0.04887
66 5PX 0.92251 0.03952 -0.15318 0.09513 0.48782
67 5PY -0.71035 -0.02282 -0.08175 -0.15318 -0.80567
68 5PZ -0.40251 0.18427 0.14824 -0.25676 -0.58766
69 5 H 1S 0.76669 -0.19519 -0.14913 -0.25830 -0.20347
70 2S 6.07291 0.24266 0.06716 0.11632 -3.15771
71 3S 1.14814 0.07980 0.19992 0.34628 -0.19640
72 4PX 0.05618 0.04436 0.02614 0.00486 0.03882
73 4PY -0.01695 0.02561 -0.02532 0.02614 -0.12741
74 4PZ -0.04672 0.08855 0.00857 0.01484 0.04887
75 5PX 0.92251 -0.03952 0.15318 0.09513 -0.48782
76 5PY 0.71035 -0.02282 -0.08175 0.15318 -0.80567
77 5PZ 0.40251 0.18427 0.14824 0.25676 -0.58766
61 62 63 64 65
(E)--V (A1)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 1.50905 1.73561 1.76338 1.76338 1.84756
1 1 C 1S 0.00000 -0.07029 0.00000 0.00000 0.00000
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10 6PZ 0.00000 -5.41714 0.00000 0.00000 0.00000
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12 7PY 0.00000 0.00000 0.00000 -0.59399 0.00000
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60 4 H 1S 0.35242 -0.19746 -0.01959 0.01131 0.00000
61 2S 5.46932 -4.58276 2.36134 -1.36332 0.00000
62 3S 0.34017 -0.53148 0.54456 -0.31440 0.00000
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66 5PX -1.36896 1.05393 -0.69081 1.22919 0.28614
67 5PY 0.48782 -0.60848 1.22919 0.72854 0.49561
68 5PZ 1.01785 -0.38925 -0.65864 0.38027 0.00000
69 5 H 1S -0.35242 -0.19746 0.01959 0.01131 0.00000
70 2S -5.46932 -4.58276 -2.36134 -1.36332 0.00000
71 3S -0.34017 -0.53148 -0.54456 -0.31440 0.00000
72 4PX -0.08259 -0.02925 -0.04287 -0.16348 -0.33373
73 4PY 0.03882 -0.01689 -0.16348 0.14589 0.57804
74 4PZ 0.08464 -0.22344 0.36108 0.20847 0.00000
75 5PX -1.36896 -1.05393 -0.69081 -1.22919 0.28614
76 5PY -0.48782 -0.60848 -1.22919 0.72854 -0.49561
77 5PZ -1.01785 -0.38925 0.65864 0.38027 0.00000
66 67 68 69 70
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 2.04212 2.04459 2.04459 2.19794 2.19794
1 1 C 1S -0.25452 0.00000 0.00000 0.00000 0.00000
2 2S -2.74389 0.00000 0.00000 0.00000 0.00000
3 3S 17.29203 0.00000 0.00000 0.00000 0.00000
4 4S 5.49061 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.07520 0.00000 0.00000 0.65282
6 5PY 0.00000 0.00000 0.07520 0.65282 0.00000
7 5PZ 0.05333 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -4.03391 0.00000 0.00000 -5.91999
9 6PY 0.00000 0.00000 -4.03391 -5.91999 0.00000
10 6PZ -1.37135 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.06225 0.00000 0.00000 -0.65032
12 7PY 0.00000 0.00000 -0.06225 -0.65032 0.00000
13 7PZ 0.07104 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.28006 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.33463 0.00000 0.00000 0.62174
16 8D-1 0.00000 0.00000 -0.33463 0.62174 0.00000
17 8D+2 0.00000 0.00000 -0.04288 0.51340 0.00000
18 8D-2 0.00000 -0.04288 0.00000 0.00000 0.51340
19 9D 0 -0.13642 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.52114 0.00000 0.00000 0.15079
21 9D-1 0.00000 0.00000 0.52114 0.15079 0.00000
22 9D+2 0.00000 0.00000 0.77908 0.84929 0.00000
23 9D-2 0.00000 0.77908 0.00000 0.00000 0.84929
24 2 Cl 1S 0.03203 0.00000 0.00000 0.00000 0.00000
25 2S 0.17959 0.00000 0.00000 0.00000 0.00000
26 3S 0.66191 0.00000 0.00000 0.00000 0.00000
27 4S -1.44242 0.00000 0.00000 0.00000 0.00000
28 5S -1.60877 0.00000 0.00000 0.00000 0.00000
29 6PX 0.00000 -0.01627 0.00000 0.00000 0.00685
30 6PY 0.00000 0.00000 -0.01627 0.00685 0.00000
31 6PZ 0.03762 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.04024 0.00000 0.00000 -0.02330
33 7PY 0.00000 0.00000 0.04024 -0.02330 0.00000
34 7PZ -0.20837 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.14171 0.00000 0.00000 0.24266
36 8PY 0.00000 0.00000 0.14171 0.24266 0.00000
37 8PZ 1.48913 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.01868 0.00000 0.00000 0.01849
39 9PY 0.00000 0.00000 0.01868 0.01849 0.00000
40 9PZ 0.28473 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.18343 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 -0.24958 0.00000 0.00000 0.10807
43 10D-1 0.00000 0.00000 -0.24958 0.10807 0.00000
44 10D+2 0.00000 0.00000 -0.05181 -0.04265 0.00000
45 10D-2 0.00000 -0.05181 0.00000 0.00000 -0.04265
46 11D 0 -0.81999 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 -0.07217 0.00000 0.00000 -0.22620
48 11D-1 0.00000 0.00000 -0.07217 -0.22620 0.00000
49 11D+2 0.00000 0.00000 0.03683 0.01892 0.00000
50 11D-2 0.00000 0.03683 0.00000 0.00000 0.01892
51 3 H 1S -0.80358 0.00000 0.56536 1.04893 0.00000
52 2S -5.18816 0.00000 5.75848 7.46648 0.00000
53 3S -0.56713 0.00000 -0.19463 0.63583 0.00000
54 4PX 0.00000 0.62689 0.00000 0.00000 0.00663
55 4PY 0.10758 0.00000 0.32723 0.47852 0.00000
56 4PZ 0.21062 0.00000 0.67051 -0.34467 0.00000
57 5PX 0.00000 -0.37028 0.00000 0.00000 0.08229
58 5PY 1.69247 0.00000 -1.91690 -2.49638 0.00000
59 5PZ -0.58933 0.00000 0.12995 1.14036 0.00000
60 4 H 1S -0.80358 0.48962 -0.28268 -0.52446 0.90840
61 2S -5.18816 4.98699 -2.87924 -3.73324 6.46616
62 3S -0.56713 -0.16856 0.09732 -0.31791 0.55064
63 4PX 0.09317 0.40214 0.12976 -0.20433 0.36055
64 4PY -0.05379 0.12976 0.55197 0.12460 -0.20433
65 4PZ 0.21062 0.58068 -0.33526 0.17233 -0.29849
66 5PX 1.46572 -1.53024 0.66971 1.11660 -1.85171
67 5PY -0.84624 0.66971 -0.75693 -0.56238 1.11660
68 5PZ -0.58933 0.11254 -0.06498 -0.57018 0.98758
69 5 H 1S -0.80358 -0.48962 -0.28268 -0.52446 -0.90840
70 2S -5.18816 -4.98699 -2.87924 -3.73324 -6.46616
71 3S -0.56713 0.16856 0.09732 -0.31791 -0.55064
72 4PX -0.09317 0.40214 -0.12976 0.20433 0.36055
73 4PY -0.05379 -0.12976 0.55197 0.12460 0.20433
74 4PZ 0.21062 -0.58068 -0.33526 0.17233 0.29849
75 5PX -1.46572 -1.53024 -0.66971 -1.11660 -1.85171
76 5PY -0.84624 -0.66971 -0.75693 -0.56238 -1.11660
77 5PZ -0.58933 -0.11254 -0.06498 -0.57018 -0.98758
71 72 73 74 75
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.23221 2.40117 2.50005 2.50005 2.81793
1 1 C 1S 0.09587 0.12644 0.00000 0.00000 -0.05446
2 2S 0.55760 1.05155 0.00000 0.00000 1.20479
3 3S -3.52780 -4.30145 0.00000 0.00000 2.81013
4 4S -1.28923 -1.21908 0.00000 0.00000 2.31735
5 5PX 0.00000 0.00000 0.00000 -0.26846 0.00000
6 5PY 0.00000 0.00000 -0.26846 0.00000 0.00000
7 5PZ 0.26778 -0.03316 0.00000 0.00000 -0.54736
8 6PX 0.00000 0.00000 0.00000 -1.36430 0.00000
9 6PY 0.00000 0.00000 -1.36430 0.00000 0.00000
10 6PZ -4.51204 -8.19528 0.00000 0.00000 -1.16456
11 7PX 0.00000 0.00000 0.00000 0.11497 0.00000
12 7PY 0.00000 0.00000 0.11497 0.00000 0.00000
13 7PZ -0.50297 -0.79776 0.00000 0.00000 0.02515
14 8D 0 -1.25828 0.02780 0.00000 0.00000 -0.85081
15 8D+1 0.00000 0.00000 0.00000 0.75020 0.00000
16 8D-1 0.00000 0.00000 0.75020 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.70712 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.70712 0.00000
19 9D 0 -0.46726 -2.53975 0.00000 0.00000 0.18010
20 9D+1 0.00000 0.00000 0.00000 0.39681 0.00000
21 9D-1 0.00000 0.00000 0.39681 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.02468 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.02468 0.00000
24 2 Cl 1S -0.05274 -0.11544 0.00000 0.00000 0.00293
25 2S -0.47314 -0.81893 0.00000 0.00000 -0.03151
26 3S -1.33660 -2.63301 0.00000 0.00000 -0.00122
27 4S 4.60925 8.92409 0.00000 0.00000 0.28383
28 5S 1.41509 3.80576 0.00000 0.00000 -0.97714
29 6PX 0.00000 0.00000 0.00000 0.00428 0.00000
30 6PY 0.00000 0.00000 0.00428 0.00000 0.00000
31 6PZ 0.09292 0.00481 0.00000 0.00000 0.04488
32 7PX 0.00000 0.00000 0.00000 0.01678 0.00000
33 7PY 0.00000 0.00000 0.01678 0.00000 0.00000
34 7PZ -0.29815 0.14073 0.00000 0.00000 -0.21070
35 8PX 0.00000 0.00000 0.00000 -0.29480 0.00000
36 8PY 0.00000 0.00000 -0.29480 0.00000 0.00000
37 8PZ -3.00631 -6.42085 0.00000 0.00000 0.12208
38 9PX 0.00000 0.00000 0.00000 -0.03954 0.00000
39 9PY 0.00000 0.00000 -0.03954 0.00000 0.00000
40 9PZ 0.02094 -0.52956 0.00000 0.00000 0.26418
41 10D 0 0.58959 0.10876 0.00000 0.00000 0.18567
42 10D+1 0.00000 0.00000 0.00000 0.12372 0.00000
43 10D-1 0.00000 0.00000 0.12372 0.00000 0.00000
44 10D+2 0.00000 0.00000 -0.01400 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 -0.01400 0.00000
46 11D 0 0.74058 1.91382 0.00000 0.00000 -0.09767
47 11D+1 0.00000 0.00000 0.00000 0.16210 0.00000
48 11D-1 0.00000 0.00000 0.16210 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.12946 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.12946 0.00000
51 3 H 1S -0.14474 -0.04243 0.14219 0.00000 -0.82532
52 2S 0.02260 -1.79682 2.21542 0.00000 -1.20983
53 3S 0.04023 -0.08006 -0.22121 0.00000 -0.18352
54 4PX 0.00000 0.00000 0.00000 0.93811 0.00000
55 4PY -0.27003 0.18118 -0.38321 0.00000 0.92431
56 4PZ -0.16217 0.67911 -0.54719 0.00000 -0.36284
57 5PX 0.00000 0.00000 0.00000 -0.10901 0.00000
58 5PY 0.26307 0.29852 -0.71158 0.00000 0.13791
59 5PZ 0.54549 -0.07740 0.29317 0.00000 0.25325
60 4 H 1S -0.14474 -0.04243 -0.07110 0.12314 -0.82532
61 2S 0.02260 -1.79682 -1.10771 1.91861 -1.20983
62 3S 0.04023 -0.08006 0.11060 -0.19157 -0.18352
63 4PX -0.23385 0.15690 0.57215 -0.05288 0.80047
64 4PY 0.13502 -0.09059 0.60778 0.57215 -0.46215
65 4PZ -0.16217 0.67911 0.27359 -0.47388 -0.36284
66 5PX 0.22782 0.25853 0.26092 -0.56094 0.11943
67 5PY -0.13153 -0.14926 -0.25965 0.26092 -0.06896
68 5PZ 0.54549 -0.07740 -0.14659 0.25389 0.25325
69 5 H 1S -0.14474 -0.04243 -0.07110 -0.12314 -0.82532
70 2S 0.02260 -1.79682 -1.10771 -1.91861 -1.20983
71 3S 0.04023 -0.08006 0.11060 0.19157 -0.18352
72 4PX 0.23385 -0.15690 -0.57215 -0.05288 -0.80047
73 4PY 0.13502 -0.09059 0.60778 -0.57215 -0.46215
74 4PZ -0.16217 0.67911 0.27359 0.47388 -0.36284
75 5PX -0.22782 -0.25853 -0.26092 -0.56094 -0.11943
76 5PY -0.13153 -0.14926 -0.25965 -0.26092 -0.06896
77 5PZ 0.54549 -0.07740 -0.14659 -0.25389 0.25325
76 77
(E)--V (E)--V
Eigenvalues -- 2.89436 2.89436
1 1 C 1S 0.00000 0.00000
2 2S 0.00000 0.00000
3 3S 0.00000 0.00000
4 4S 0.00000 0.00000
5 5PX 1.20772 0.00000
6 5PY 0.00000 1.20772
7 5PZ 0.00000 0.00000
8 6PX 3.23421 0.00000
9 6PY 0.00000 3.23421
10 6PZ 0.00000 0.00000
11 7PX 0.65264 0.00000
12 7PY 0.00000 0.65264
13 7PZ 0.00000 0.00000
14 8D 0 0.00000 0.00000
15 8D+1 -0.79629 0.00000
16 8D-1 0.00000 -0.79629
17 8D+2 0.00000 -1.46198
18 8D-2 -1.46198 0.00000
19 9D 0 0.00000 0.00000
20 9D+1 0.10250 0.00000
21 9D-1 0.00000 0.10250
22 9D+2 0.00000 0.24036
23 9D-2 0.24036 0.00000
24 2 Cl 1S 0.00000 0.00000
25 2S 0.00000 0.00000
26 3S 0.00000 0.00000
27 4S 0.00000 0.00000
28 5S 0.00000 0.00000
29 6PX -0.00318 0.00000
30 6PY 0.00000 -0.00318
31 6PZ 0.00000 0.00000
32 7PX 0.02234 0.00000
33 7PY 0.00000 0.02234
34 7PZ 0.00000 0.00000
35 8PX -0.36799 0.00000
36 8PY 0.00000 -0.36799
37 8PZ 0.00000 0.00000
38 9PX -0.16013 0.00000
39 9PY 0.00000 -0.16013
40 9PZ 0.00000 0.00000
41 10D 0 0.00000 0.00000
42 10D+1 -0.03391 0.00000
43 10D-1 0.00000 -0.03391
44 10D+2 0.00000 0.07605
45 10D-2 0.07605 0.00000
46 11D 0 0.00000 0.00000
47 11D+1 0.25558 0.00000
48 11D-1 0.00000 0.25558
49 11D+2 0.00000 -0.09801
50 11D-2 -0.09801 0.00000
51 3 H 1S 0.00000 -1.81238
52 2S 0.00000 -2.32227
53 3S 0.00000 -0.38186
54 4PX 0.16684 0.00000
55 4PY 0.00000 1.26962
56 4PZ 0.00000 -0.46539
57 5PX -0.69444 0.00000
58 5PY 0.00000 0.33846
59 5PZ 0.00000 -0.32096
60 4 H 1S -1.56957 0.90619
61 2S -2.01114 1.16113
62 3S -0.33070 0.19093
63 4PX 0.99393 -0.47752
64 4PY -0.47752 0.44254
65 4PZ -0.40304 0.23269
66 5PX 0.08024 -0.44726
67 5PY -0.44726 -0.43621
68 5PZ -0.27796 0.16048
69 5 H 1S 1.56957 0.90619
70 2S 2.01114 1.16113
71 3S 0.33070 0.19093
72 4PX 0.99393 0.47752
73 4PY 0.47752 0.44254
74 4PZ 0.40304 0.23269
75 5PX 0.08024 0.44726
76 5PY 0.44726 -0.43621
77 5PZ 0.27796 0.16048
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03019
2 2S -0.05123 0.14699
3 3S -0.07090 0.08385 0.06374
4 4S -0.01510 0.01003 0.00716 0.00145
5 5PX 0.00000 0.00000 0.00000 0.00000 0.20133
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00710 -0.01768 0.03139 0.00344 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06962
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00781 0.01066 0.03409 0.00214 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00371
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00340 0.00535 0.00559 0.00051 0.00000
14 8D 0 -0.00143 0.00143 0.00581 0.00085 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00490
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 -0.01116
19 9D 0 -0.00161 0.00310 0.00293 -0.00015 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00270
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 0.00984
24 2 Cl 1S -0.00014 0.00005 -0.00148 0.00349 0.00000
25 2S 0.00071 -0.00153 0.00636 -0.01446 0.00000
26 3S 0.00029 -0.00425 -0.00612 0.01015 0.00000
27 4S 0.00983 -0.01602 -0.02528 0.01110 0.00000
28 5S 0.01200 -0.01585 -0.01731 -0.00105 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00427
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ -0.01114 0.02094 0.03681 0.00370 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.01237
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.02476 -0.04606 -0.08662 -0.00654 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.02268
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00771 -0.01811 -0.04346 -0.00376 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00779
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ -0.00217 0.00313 0.00181 0.00031 0.00000
41 10D 0 -0.00528 0.01021 0.01218 0.00128 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01004
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00039
46 11D 0 -0.00134 0.00398 0.00372 0.00057 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00181
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00217
51 3 H 1S -0.03664 0.07739 0.03297 0.00410 0.00000
52 2S 0.00193 0.01390 0.00149 -0.00035 0.00000
53 3S 0.00061 0.00061 0.00045 -0.00003 0.00000
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00598
55 4PY 0.00494 -0.00994 -0.00475 -0.00059 0.00000
56 4PZ -0.00140 0.00262 0.00223 0.00028 0.00000
57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00492
58 5PY -0.00055 -0.00382 -0.00092 -0.00001 0.00000
59 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00000
60 4 H 1S -0.03664 0.07739 0.03297 0.00410 0.14544
61 2S 0.00193 0.01390 0.00149 -0.00035 0.08565
62 3S 0.00061 0.00061 0.00045 -0.00003 0.01124
63 4PX 0.00428 -0.00861 -0.00411 -0.00051 -0.00520
64 4PY -0.00247 0.00497 0.00237 0.00030 0.00645
65 4PZ -0.00140 0.00262 0.00223 0.00028 0.00380
66 5PX -0.00047 -0.00330 -0.00080 -0.00001 -0.01189
67 5PY 0.00027 0.00191 0.00046 0.00000 0.00402
68 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00176
69 5 H 1S -0.03664 0.07739 0.03297 0.00410 -0.14544
70 2S 0.00193 0.01390 0.00149 -0.00035 -0.08565
71 3S 0.00061 0.00061 0.00045 -0.00003 -0.01124
72 4PX -0.00428 0.00861 0.00411 0.00051 -0.00520
73 4PY -0.00247 0.00497 0.00237 0.00030 -0.00645
74 4PZ -0.00140 0.00262 0.00223 0.00028 -0.00380
75 5PX 0.00047 0.00330 0.00080 0.00001 -0.01189
76 5PY 0.00027 0.00191 0.00046 0.00000 -0.00402
77 5PZ 0.00288 -0.00271 -0.00422 -0.00054 -0.00176
6 7 8 9 10
6 5PY 0.20133
7 5PZ 0.00000 0.12988
8 6PX 0.00000 0.00000 0.02513
9 6PY 0.06962 0.00000 0.00000 0.02513
10 6PZ 0.00000 0.07861 0.00000 0.00000 0.05594
11 7PX 0.00000 0.00000 -0.00116 0.00000 0.00000
12 7PY -0.00371 0.00000 0.00000 -0.00116 0.00000
13 7PZ 0.00000 0.00645 0.00000 0.00000 0.00528
14 8D 0 0.00000 0.01570 0.00000 0.00000 0.00949
15 8D+1 0.00000 0.00000 -0.00093 0.00000 0.00000
16 8D-1 -0.00490 0.00000 0.00000 -0.00093 0.00000
17 8D+2 -0.01116 0.00000 0.00000 -0.00377 0.00000
18 8D-2 0.00000 0.00000 -0.00377 0.00000 0.00000
19 9D 0 0.00000 0.00153 0.00000 0.00000 0.00287
20 9D+1 0.00000 0.00000 0.00116 0.00000 0.00000
21 9D-1 0.00270 0.00000 0.00000 0.00116 0.00000
22 9D+2 0.00984 0.00000 0.00000 0.00307 0.00000
23 9D-2 0.00000 0.00000 0.00307 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00465 0.00000 0.00000 -0.00756
25 2S 0.00000 -0.01606 0.00000 0.00000 0.03422
26 3S 0.00000 0.02733 0.00000 0.00000 -0.01572
27 4S 0.00000 0.00106 0.00000 0.00000 -0.04331
28 5S 0.00000 -0.01923 0.00000 0.00000 -0.01738
29 6PX 0.00000 0.00000 -0.00574 0.00000 0.00000
30 6PY 0.00427 0.00000 0.00000 -0.00574 0.00000
31 6PZ 0.00000 0.07030 0.00000 0.00000 0.04941
32 7PX 0.00000 0.00000 0.01670 0.00000 0.00000
33 7PY -0.01237 0.00000 0.00000 0.01670 0.00000
34 7PZ 0.00000 -0.16712 0.00000 0.00000 -0.12155
35 8PX 0.00000 0.00000 0.00777 0.00000 0.00000
36 8PY -0.02268 0.00000 0.00000 0.00777 0.00000
37 8PZ 0.00000 -0.09513 0.00000 0.00000 -0.06576
38 9PX 0.00000 0.00000 -0.00133 0.00000 0.00000
39 9PY -0.00779 0.00000 0.00000 -0.00133 0.00000
40 9PZ 0.00000 -0.00014 0.00000 0.00000 0.00012
41 10D 0 0.00000 0.01765 0.00000 0.00000 0.01297
42 10D+1 0.00000 0.00000 -0.00378 0.00000 0.00000
43 10D-1 -0.01004 0.00000 0.00000 -0.00378 0.00000
44 10D+2 -0.00039 0.00000 0.00000 -0.00010 0.00000
45 10D-2 0.00000 0.00000 -0.00010 0.00000 0.00000
46 11D 0 0.00000 0.00437 0.00000 0.00000 0.00292
47 11D+1 0.00000 0.00000 -0.00087 0.00000 0.00000
48 11D-1 -0.00181 0.00000 0.00000 -0.00087 0.00000
49 11D+2 -0.00217 0.00000 0.00000 -0.00073 0.00000
50 11D-2 0.00000 0.00000 -0.00073 0.00000 0.00000
51 3 H 1S 0.16794 -0.04490 0.00000 0.05694 -0.01662
52 2S 0.09890 -0.02237 0.00000 0.03025 -0.01039
53 3S 0.01298 0.00010 0.00000 0.00410 0.00038
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56 4PZ -0.00124 -0.00202 0.00000 -0.00024 0.00006
57 5PX 0.00000 0.00000 0.00036 0.00000 0.00000
58 5PY 0.01327 -0.00235 0.00000 0.00157 -0.00006
59 5PZ -0.00478 0.00643 0.00000 -0.00048 -0.00008
60 4 H 1S 0.01789 0.01758 -0.00691 0.00399 0.00159
61 2S 0.03486 0.01304 -0.00775 0.00447 0.00017
62 3S 0.00363 -0.00037 -0.00088 0.00051 0.00000
63 4PX -0.00049 -0.00093 0.00017 -0.00023 -0.00018
64 4PY -0.00036 0.00054 -0.00023 -0.00010 0.00010
65 4PZ 0.00062 -0.00202 -0.00020 0.00012 0.00006
66 5PX -0.00464 -0.00204 0.00127 -0.00052 -0.00005
67 5PY 0.00523 0.00118 -0.00052 0.00067 0.00003
68 5PZ 0.00239 0.00643 -0.00041 0.00024 -0.00008
69 5 H 1S 0.01789 0.01758 0.00691 0.00399 0.00159
70 2S 0.03486 0.01304 0.00775 0.00447 0.00017
71 3S 0.00363 -0.00037 0.00088 0.00051 0.00000
72 4PX 0.00049 0.00093 0.00017 0.00023 0.00018
73 4PY -0.00036 0.00054 0.00023 -0.00010 0.00010
74 4PZ 0.00062 -0.00202 0.00020 0.00012 0.00006
75 5PX 0.00464 0.00204 0.00127 0.00052 0.00005
76 5PY 0.00523 0.00118 0.00052 0.00067 0.00003
77 5PZ 0.00239 0.00643 0.00041 0.00024 -0.00008
41 42 43 44 45
41 10D 0 0.00354
42 10D+1 0.00000 0.00059
43 10D-1 0.00000 0.00000 0.00059
44 10D+2 0.00000 0.00000 0.00001 0.00000
45 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000
46 11D 0 0.00097 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00016 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00016 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00010 0.00000 0.00000
50 11D-2 0.00000 0.00010 0.00000 0.00000 0.00000
51 3 H 1S 0.00013 0.00000 -0.00804 -0.00036 0.00000
52 2S -0.00198 0.00000 -0.00377 -0.00031 0.00000
53 3S 0.00009 0.00000 -0.00053 -0.00004 0.00000
54 4PX 0.00000 -0.00030 0.00000 0.00000 -0.00001
55 4PY -0.00025 0.00000 0.00046 0.00002 0.00000
56 4PZ 0.00051 0.00000 -0.00020 -0.00001 0.00000
57 5PX 0.00000 0.00021 0.00000 0.00000 0.00001
58 5PY 0.00030 0.00000 0.00048 0.00005 0.00000
59 5PZ -0.00138 0.00000 -0.00001 -0.00001 0.00000
60 4 H 1S 0.00013 -0.00696 0.00402 0.00018 -0.00031
61 2S -0.00198 -0.00327 0.00189 0.00015 -0.00027
62 3S 0.00009 -0.00046 0.00027 0.00002 -0.00003
63 4PX -0.00021 0.00027 -0.00033 -0.00001 0.00001
64 4PY 0.00012 -0.00033 -0.00011 0.00000 -0.00001
65 4PZ 0.00051 -0.00018 0.00010 0.00000 -0.00001
66 5PX 0.00026 0.00041 -0.00012 -0.00002 0.00004
67 5PY -0.00015 -0.00012 0.00027 0.00002 -0.00002
68 5PZ -0.00138 -0.00001 0.00001 0.00001 -0.00001
69 5 H 1S 0.00013 0.00696 0.00402 0.00018 0.00031
70 2S -0.00198 0.00327 0.00189 0.00015 0.00027
71 3S 0.00009 0.00046 0.00027 0.00002 0.00003
72 4PX 0.00021 0.00027 0.00033 0.00001 0.00001
73 4PY 0.00012 0.00033 -0.00011 0.00000 0.00001
74 4PZ 0.00051 0.00018 0.00010 0.00000 0.00001
75 5PX -0.00026 0.00041 0.00012 0.00002 0.00004
76 5PY -0.00015 0.00012 0.00027 0.00002 0.00002
77 5PZ -0.00138 0.00001 0.00001 0.00001 0.00001
46 47 48 49 50
46 11D 0 0.00035
47 11D+1 0.00000 0.00008
48 11D-1 0.00000 0.00000 0.00008
49 11D+2 0.00000 0.00000 0.00001 0.00002
50 11D-2 0.00000 0.00001 0.00000 0.00000 0.00002
51 3 H 1S 0.00074 0.00000 -0.00124 -0.00183 0.00000
52 2S -0.00054 0.00000 0.00005 -0.00114 0.00000
53 3S 0.00001 0.00000 -0.00002 -0.00015 0.00000
54 4PX 0.00000 -0.00005 0.00000 0.00000 -0.00006
55 4PY -0.00016 0.00000 0.00009 0.00010 0.00000
56 4PZ 0.00016 0.00000 -0.00003 -0.00005 0.00000
57 5PX 0.00000 0.00001 0.00000 0.00000 0.00006
58 5PY 0.00007 0.00000 -0.00006 0.00017 0.00000
59 5PZ -0.00039 0.00000 0.00005 -0.00003 0.00000
60 4 H 1S 0.00074 -0.00107 0.00062 0.00091 -0.00158
61 2S -0.00054 0.00004 -0.00002 0.00057 -0.00098
62 3S 0.00001 -0.00002 0.00001 0.00007 -0.00013
63 4PX -0.00014 0.00005 -0.00006 -0.00007 0.00006
64 4PY 0.00008 -0.00006 -0.00002 -0.00002 -0.00007
65 4PZ 0.00016 -0.00002 0.00001 0.00002 -0.00004
66 5PX 0.00006 -0.00004 0.00003 -0.00005 0.00014
67 5PY -0.00004 0.00003 -0.00001 0.00008 -0.00005
68 5PZ -0.00039 0.00005 -0.00003 0.00001 -0.00002
69 5 H 1S 0.00074 0.00107 0.00062 0.00091 0.00158
70 2S -0.00054 -0.00004 -0.00002 0.00057 0.00098
71 3S 0.00001 0.00002 0.00001 0.00007 0.00013
72 4PX 0.00014 0.00005 0.00006 0.00007 0.00006
73 4PY 0.00008 0.00006 -0.00002 -0.00002 0.00007
74 4PZ 0.00016 0.00002 0.00001 0.00002 0.00004
75 5PX -0.00006 -0.00004 -0.00003 0.00005 0.00014
76 5PY -0.00004 -0.00003 -0.00001 0.00008 0.00005
77 5PZ -0.00039 -0.00005 -0.00003 0.00001 0.00002
51 52 53 54 55
51 3 H 1S 0.19206
52 2S 0.09977 0.06859
53 3S 0.01152 0.00795 0.00100
54 4PX 0.00000 0.00000 0.00000 0.00018
55 4PY -0.01349 -0.00567 -0.00060 0.00000 0.00114
56 4PZ 0.00447 0.00221 0.00031 0.00000 -0.00032
57 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000
58 5PY -0.01579 -0.01103 -0.00123 0.00000 0.00095
59 5PZ 0.00285 0.00326 0.00023 0.00000 -0.00008
60 4 H 1S -0.01991 -0.03037 -0.00536 0.00431 -0.00237
61 2S -0.03037 -0.02650 -0.00382 0.00254 0.00072
62 3S -0.00536 -0.00382 -0.00048 0.00033 0.00025
63 4PX 0.00010 0.00189 0.00038 -0.00015 0.00036
64 4PY 0.00492 0.00184 0.00017 0.00019 -0.00047
65 4PZ -0.00110 -0.00131 -0.00014 0.00011 -0.00003
66 5PX 0.00099 0.00208 0.00034 -0.00035 0.00013
67 5PY -0.00482 -0.00412 -0.00057 0.00012 0.00014
68 5PZ -0.00020 0.00003 -0.00014 0.00005 0.00004
69 5 H 1S -0.01991 -0.03037 -0.00536 -0.00431 -0.00237
70 2S -0.03037 -0.02650 -0.00382 -0.00254 0.00072
71 3S -0.00536 -0.00382 -0.00048 -0.00033 0.00025
72 4PX -0.00010 -0.00189 -0.00038 -0.00015 -0.00036
73 4PY 0.00492 0.00184 0.00017 -0.00019 -0.00047
74 4PZ -0.00110 -0.00131 -0.00014 -0.00011 -0.00003
75 5PX -0.00099 -0.00208 -0.00034 -0.00035 -0.00013
76 5PY -0.00482 -0.00412 -0.00057 -0.00012 0.00014
77 5PZ -0.00020 0.00003 -0.00014 -0.00005 0.00004
56 57 58 59 60
56 4PZ 0.00019
57 5PX 0.00000 0.00014
58 5PY -0.00034 0.00000 0.00183
59 5PZ -0.00014 0.00000 -0.00056 0.00068
60 4 H 1S -0.00110 -0.00368 0.00326 -0.00020 0.19206
61 2S -0.00131 -0.00253 0.00386 0.00003 0.09977
62 3S -0.00014 -0.00032 0.00058 -0.00014 0.01152
63 4PX 0.00003 0.00012 -0.00014 0.00006 -0.01168
64 4PY 0.00011 -0.00016 -0.00034 0.00003 0.00675
65 4PZ 0.00004 -0.00010 0.00018 -0.00022 0.00447
66 5PX 0.00011 0.00037 -0.00029 -0.00004 -0.01367
67 5PY -0.00017 -0.00013 0.00061 -0.00006 0.00789
68 5PZ -0.00022 -0.00008 0.00000 0.00052 0.00285
69 5 H 1S -0.00110 0.00368 0.00326 -0.00020 -0.01991
70 2S -0.00131 0.00253 0.00386 0.00003 -0.03037
71 3S -0.00014 0.00032 0.00058 -0.00014 -0.00536
72 4PX -0.00003 0.00012 0.00014 -0.00006 0.00421
73 4PY 0.00011 0.00016 -0.00034 0.00003 -0.00255
74 4PZ 0.00004 0.00010 0.00018 -0.00022 -0.00110
75 5PX -0.00011 0.00037 0.00029 0.00004 -0.00467
76 5PY -0.00017 0.00013 0.00061 -0.00006 0.00155
77 5PZ -0.00022 0.00008 0.00000 0.00052 -0.00020
61 62 63 64 65
61 2S 0.06859
62 3S 0.00795 0.00100
63 4PX -0.00491 -0.00052 0.00090
64 4PY 0.00283 0.00030 -0.00042 0.00042
65 4PZ 0.00221 0.00031 -0.00028 0.00016 0.00019
66 5PX -0.00955 -0.00107 0.00068 -0.00047 -0.00030
67 5PY 0.00552 0.00062 -0.00047 0.00013 0.00017
68 5PZ 0.00326 0.00023 -0.00007 0.00004 -0.00014
69 5 H 1S -0.03037 -0.00536 -0.00421 -0.00255 -0.00110
70 2S -0.02650 -0.00382 -0.00064 -0.00256 -0.00131
71 3S -0.00382 -0.00048 0.00005 -0.00041 -0.00014
72 4PX 0.00064 -0.00005 -0.00063 0.00008 0.00008
73 4PY -0.00256 -0.00041 -0.00008 0.00000 -0.00008
74 4PZ -0.00131 -0.00014 -0.00008 -0.00008 0.00004
75 5PX -0.00461 -0.00066 -0.00009 -0.00027 -0.00020
76 5PY 0.00026 -0.00001 -0.00028 -0.00012 0.00000
77 5PZ 0.00003 -0.00014 0.00001 -0.00006 -0.00022
66 67 68 69 70
66 5PX 0.00141
67 5PY -0.00073 0.00056
68 5PZ -0.00049 0.00028 0.00068
69 5 H 1S 0.00467 0.00155 -0.00020 0.19206
70 2S 0.00461 0.00026 0.00003 0.09977 0.06859
71 3S 0.00066 -0.00001 -0.00014 0.01152 0.00795
72 4PX -0.00009 0.00028 -0.00001 0.01168 0.00491
73 4PY 0.00027 -0.00012 -0.00006 0.00675 0.00283
74 4PZ 0.00020 0.00000 -0.00022 0.00447 0.00221
75 5PX 0.00073 -0.00008 -0.00004 0.01367 0.00955
76 5PY 0.00008 0.00025 0.00007 0.00789 0.00552
77 5PZ 0.00004 0.00007 0.00052 0.00285 0.00326
71 72 73 74 75
71 3S 0.00100
72 4PX 0.00052 0.00090
73 4PY 0.00030 0.00042 0.00042
74 4PZ 0.00031 0.00028 0.00016 0.00019
75 5PX 0.00107 0.00068 0.00047 0.00030 0.00141
76 5PY 0.00062 0.00047 0.00013 0.00017 0.00073
77 5PZ 0.00023 0.00007 0.00004 -0.00014 0.00049
76 77
76 5PY 0.00056
77 5PZ 0.00028 0.00068
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03019
2 2S -0.05123 0.14699
3 3S -0.07090 0.08385 0.06374
4 4S -0.01510 0.01003 0.00716 0.00145
5 5PX 0.00000 0.00000 0.00000 0.00000 0.20133
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00710 -0.01768 0.03139 0.00344 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06962
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00781 0.01066 0.03409 0.00214 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00371
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00340 0.00535 0.00559 0.00051 0.00000
14 8D 0 -0.00143 0.00143 0.00581 0.00085 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00490
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 -0.01116
19 9D 0 -0.00161 0.00310 0.00293 -0.00015 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00270
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 0.00984
24 2 Cl 1S -0.00014 0.00005 -0.00148 0.00349 0.00000
25 2S 0.00071 -0.00153 0.00636 -0.01446 0.00000
26 3S 0.00029 -0.00425 -0.00612 0.01015 0.00000
27 4S 0.00983 -0.01602 -0.02528 0.01110 0.00000
28 5S 0.01200 -0.01585 -0.01731 -0.00105 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00427
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ -0.01114 0.02094 0.03681 0.00370 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.01237
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.02476 -0.04606 -0.08662 -0.00654 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.02268
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00771 -0.01811 -0.04346 -0.00376 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00779
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ -0.00217 0.00313 0.00181 0.00031 0.00000
41 10D 0 -0.00528 0.01021 0.01218 0.00128 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01004
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00039
46 11D 0 -0.00134 0.00398 0.00372 0.00057 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00181
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00217
51 3 H 1S -0.03664 0.07739 0.03297 0.00410 0.00000
52 2S 0.00193 0.01390 0.00149 -0.00035 0.00000
53 3S 0.00061 0.00061 0.00045 -0.00003 0.00000
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00598
55 4PY 0.00494 -0.00994 -0.00475 -0.00059 0.00000
56 4PZ -0.00140 0.00262 0.00223 0.00028 0.00000
57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00492
58 5PY -0.00055 -0.00382 -0.00092 -0.00001 0.00000
59 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00000
60 4 H 1S -0.03664 0.07739 0.03297 0.00410 0.14544
61 2S 0.00193 0.01390 0.00149 -0.00035 0.08565
62 3S 0.00061 0.00061 0.00045 -0.00003 0.01124
63 4PX 0.00428 -0.00861 -0.00411 -0.00051 -0.00520
64 4PY -0.00247 0.00497 0.00237 0.00030 0.00645
65 4PZ -0.00140 0.00262 0.00223 0.00028 0.00380
66 5PX -0.00047 -0.00330 -0.00080 -0.00001 -0.01189
67 5PY 0.00027 0.00191 0.00046 0.00000 0.00402
68 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00176
69 5 H 1S -0.03664 0.07739 0.03297 0.00410 -0.14544
70 2S 0.00193 0.01390 0.00149 -0.00035 -0.08565
71 3S 0.00061 0.00061 0.00045 -0.00003 -0.01124
72 4PX -0.00428 0.00861 0.00411 0.00051 -0.00520
73 4PY -0.00247 0.00497 0.00237 0.00030 -0.00645
74 4PZ -0.00140 0.00262 0.00223 0.00028 -0.00380
75 5PX 0.00047 0.00330 0.00080 0.00001 -0.01189
76 5PY 0.00027 0.00191 0.00046 0.00000 -0.00402
77 5PZ 0.00288 -0.00271 -0.00422 -0.00054 -0.00176
6 7 8 9 10
6 5PY 0.20133
7 5PZ 0.00000 0.12988
8 6PX 0.00000 0.00000 0.02513
9 6PY 0.06962 0.00000 0.00000 0.02513
10 6PZ 0.00000 0.07861 0.00000 0.00000 0.05594
11 7PX 0.00000 0.00000 -0.00116 0.00000 0.00000
12 7PY -0.00371 0.00000 0.00000 -0.00116 0.00000
13 7PZ 0.00000 0.00645 0.00000 0.00000 0.00528
14 8D 0 0.00000 0.01570 0.00000 0.00000 0.00949
15 8D+1 0.00000 0.00000 -0.00093 0.00000 0.00000
16 8D-1 -0.00490 0.00000 0.00000 -0.00093 0.00000
17 8D+2 -0.01116 0.00000 0.00000 -0.00377 0.00000
18 8D-2 0.00000 0.00000 -0.00377 0.00000 0.00000
19 9D 0 0.00000 0.00153 0.00000 0.00000 0.00287
20 9D+1 0.00000 0.00000 0.00116 0.00000 0.00000
21 9D-1 0.00270 0.00000 0.00000 0.00116 0.00000
22 9D+2 0.00984 0.00000 0.00000 0.00307 0.00000
23 9D-2 0.00000 0.00000 0.00307 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00465 0.00000 0.00000 -0.00756
25 2S 0.00000 -0.01606 0.00000 0.00000 0.03422
26 3S 0.00000 0.02733 0.00000 0.00000 -0.01572
27 4S 0.00000 0.00106 0.00000 0.00000 -0.04331
28 5S 0.00000 -0.01923 0.00000 0.00000 -0.01738
29 6PX 0.00000 0.00000 -0.00574 0.00000 0.00000
30 6PY 0.00427 0.00000 0.00000 -0.00574 0.00000
31 6PZ 0.00000 0.07030 0.00000 0.00000 0.04941
32 7PX 0.00000 0.00000 0.01670 0.00000 0.00000
33 7PY -0.01237 0.00000 0.00000 0.01670 0.00000
34 7PZ 0.00000 -0.16712 0.00000 0.00000 -0.12155
35 8PX 0.00000 0.00000 0.00777 0.00000 0.00000
36 8PY -0.02268 0.00000 0.00000 0.00777 0.00000
37 8PZ 0.00000 -0.09513 0.00000 0.00000 -0.06576
38 9PX 0.00000 0.00000 -0.00133 0.00000 0.00000
39 9PY -0.00779 0.00000 0.00000 -0.00133 0.00000
40 9PZ 0.00000 -0.00014 0.00000 0.00000 0.00012
41 10D 0 0.00000 0.01765 0.00000 0.00000 0.01297
42 10D+1 0.00000 0.00000 -0.00378 0.00000 0.00000
43 10D-1 -0.01004 0.00000 0.00000 -0.00378 0.00000
44 10D+2 -0.00039 0.00000 0.00000 -0.00010 0.00000
45 10D-2 0.00000 0.00000 -0.00010 0.00000 0.00000
46 11D 0 0.00000 0.00437 0.00000 0.00000 0.00292
47 11D+1 0.00000 0.00000 -0.00087 0.00000 0.00000
48 11D-1 -0.00181 0.00000 0.00000 -0.00087 0.00000
49 11D+2 -0.00217 0.00000 0.00000 -0.00073 0.00000
50 11D-2 0.00000 0.00000 -0.00073 0.00000 0.00000
51 3 H 1S 0.16794 -0.04490 0.00000 0.05694 -0.01662
52 2S 0.09890 -0.02237 0.00000 0.03025 -0.01039
53 3S 0.01298 0.00010 0.00000 0.00410 0.00038
54 4PX 0.00000 0.00000 0.00207 0.00000 0.00000
55 4PY -0.00893 0.00419 0.00000 -0.00312 0.00117
56 4PZ 0.00439 0.00195 0.00000 0.00147 0.00156
57 5PX 0.00000 0.00000 -0.00157 0.00000 0.00000
58 5PY -0.01421 0.00440 0.00000 -0.00413 0.00190
59 5PZ 0.00204 -0.00780 0.00000 0.00040 -0.00517
60 4 H 1S -0.08397 -0.04490 0.04931 -0.02847 -0.01662
61 2S -0.04945 -0.02237 0.02620 -0.01513 -0.01039
62 3S -0.00649 0.00010 0.00355 -0.00205 0.00038
63 4PX 0.00645 0.00363 -0.00182 0.00225 0.00102
64 4PY 0.00225 -0.00210 0.00225 0.00077 -0.00059
65 4PZ -0.00220 0.00195 0.00127 -0.00073 0.00156
66 5PX 0.00402 0.00381 -0.00349 0.00111 0.00165
67 5PY -0.00724 -0.00220 0.00111 -0.00221 -0.00095
68 5PZ -0.00102 -0.00780 0.00034 -0.00020 -0.00517
69 5 H 1S -0.08397 -0.04490 -0.04931 -0.02847 -0.01662
70 2S -0.04945 -0.02237 -0.02620 -0.01513 -0.01039
71 3S -0.00649 0.00010 -0.00355 -0.00205 0.00038
72 4PX -0.00645 -0.00363 -0.00182 -0.00225 -0.00102
73 4PY 0.00225 -0.00210 -0.00225 0.00077 -0.00059
74 4PZ -0.00220 0.00195 -0.00127 -0.00073 0.00156
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41 10D 0 0.00354
42 10D+1 0.00000 0.00059
43 10D-1 0.00000 0.00000 0.00059
44 10D+2 0.00000 0.00000 0.00001 0.00000
45 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000
46 11D 0 0.00097 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00016 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00016 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00010 0.00000 0.00000
50 11D-2 0.00000 0.00010 0.00000 0.00000 0.00000
51 3 H 1S 0.00013 0.00000 -0.00804 -0.00036 0.00000
52 2S -0.00198 0.00000 -0.00377 -0.00031 0.00000
53 3S 0.00009 0.00000 -0.00053 -0.00004 0.00000
54 4PX 0.00000 -0.00030 0.00000 0.00000 -0.00001
55 4PY -0.00025 0.00000 0.00046 0.00002 0.00000
56 4PZ 0.00051 0.00000 -0.00020 -0.00001 0.00000
57 5PX 0.00000 0.00021 0.00000 0.00000 0.00001
58 5PY 0.00030 0.00000 0.00048 0.00005 0.00000
59 5PZ -0.00138 0.00000 -0.00001 -0.00001 0.00000
60 4 H 1S 0.00013 -0.00696 0.00402 0.00018 -0.00031
61 2S -0.00198 -0.00327 0.00189 0.00015 -0.00027
62 3S 0.00009 -0.00046 0.00027 0.00002 -0.00003
63 4PX -0.00021 0.00027 -0.00033 -0.00001 0.00001
64 4PY 0.00012 -0.00033 -0.00011 0.00000 -0.00001
65 4PZ 0.00051 -0.00018 0.00010 0.00000 -0.00001
66 5PX 0.00026 0.00041 -0.00012 -0.00002 0.00004
67 5PY -0.00015 -0.00012 0.00027 0.00002 -0.00002
68 5PZ -0.00138 -0.00001 0.00001 0.00001 -0.00001
69 5 H 1S 0.00013 0.00696 0.00402 0.00018 0.00031
70 2S -0.00198 0.00327 0.00189 0.00015 0.00027
71 3S 0.00009 0.00046 0.00027 0.00002 0.00003
72 4PX 0.00021 0.00027 0.00033 0.00001 0.00001
73 4PY 0.00012 0.00033 -0.00011 0.00000 0.00001
74 4PZ 0.00051 0.00018 0.00010 0.00000 0.00001
75 5PX -0.00026 0.00041 0.00012 0.00002 0.00004
76 5PY -0.00015 0.00012 0.00027 0.00002 0.00002
77 5PZ -0.00138 0.00001 0.00001 0.00001 0.00001
46 47 48 49 50
46 11D 0 0.00035
47 11D+1 0.00000 0.00008
48 11D-1 0.00000 0.00000 0.00008
49 11D+2 0.00000 0.00000 0.00001 0.00002
50 11D-2 0.00000 0.00001 0.00000 0.00000 0.00002
51 3 H 1S 0.00074 0.00000 -0.00124 -0.00183 0.00000
52 2S -0.00054 0.00000 0.00005 -0.00114 0.00000
53 3S 0.00001 0.00000 -0.00002 -0.00015 0.00000
54 4PX 0.00000 -0.00005 0.00000 0.00000 -0.00006
55 4PY -0.00016 0.00000 0.00009 0.00010 0.00000
56 4PZ 0.00016 0.00000 -0.00003 -0.00005 0.00000
57 5PX 0.00000 0.00001 0.00000 0.00000 0.00006
58 5PY 0.00007 0.00000 -0.00006 0.00017 0.00000
59 5PZ -0.00039 0.00000 0.00005 -0.00003 0.00000
60 4 H 1S 0.00074 -0.00107 0.00062 0.00091 -0.00158
61 2S -0.00054 0.00004 -0.00002 0.00057 -0.00098
62 3S 0.00001 -0.00002 0.00001 0.00007 -0.00013
63 4PX -0.00014 0.00005 -0.00006 -0.00007 0.00006
64 4PY 0.00008 -0.00006 -0.00002 -0.00002 -0.00007
65 4PZ 0.00016 -0.00002 0.00001 0.00002 -0.00004
66 5PX 0.00006 -0.00004 0.00003 -0.00005 0.00014
67 5PY -0.00004 0.00003 -0.00001 0.00008 -0.00005
68 5PZ -0.00039 0.00005 -0.00003 0.00001 -0.00002
69 5 H 1S 0.00074 0.00107 0.00062 0.00091 0.00158
70 2S -0.00054 -0.00004 -0.00002 0.00057 0.00098
71 3S 0.00001 0.00002 0.00001 0.00007 0.00013
72 4PX 0.00014 0.00005 0.00006 0.00007 0.00006
73 4PY 0.00008 0.00006 -0.00002 -0.00002 0.00007
74 4PZ 0.00016 0.00002 0.00001 0.00002 0.00004
75 5PX -0.00006 -0.00004 -0.00003 0.00005 0.00014
76 5PY -0.00004 -0.00003 -0.00001 0.00008 0.00005
77 5PZ -0.00039 -0.00005 -0.00003 0.00001 0.00002
51 52 53 54 55
51 3 H 1S 0.19206
52 2S 0.09977 0.06859
53 3S 0.01152 0.00795 0.00100
54 4PX 0.00000 0.00000 0.00000 0.00018
55 4PY -0.01349 -0.00567 -0.00060 0.00000 0.00114
56 4PZ 0.00447 0.00221 0.00031 0.00000 -0.00032
57 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000
58 5PY -0.01579 -0.01103 -0.00123 0.00000 0.00095
59 5PZ 0.00285 0.00326 0.00023 0.00000 -0.00008
60 4 H 1S -0.01991 -0.03037 -0.00536 0.00431 -0.00237
61 2S -0.03037 -0.02650 -0.00382 0.00254 0.00072
62 3S -0.00536 -0.00382 -0.00048 0.00033 0.00025
63 4PX 0.00010 0.00189 0.00038 -0.00015 0.00036
64 4PY 0.00492 0.00184 0.00017 0.00019 -0.00047
65 4PZ -0.00110 -0.00131 -0.00014 0.00011 -0.00003
66 5PX 0.00099 0.00208 0.00034 -0.00035 0.00013
67 5PY -0.00482 -0.00412 -0.00057 0.00012 0.00014
68 5PZ -0.00020 0.00003 -0.00014 0.00005 0.00004
69 5 H 1S -0.01991 -0.03037 -0.00536 -0.00431 -0.00237
70 2S -0.03037 -0.02650 -0.00382 -0.00254 0.00072
71 3S -0.00536 -0.00382 -0.00048 -0.00033 0.00025
72 4PX -0.00010 -0.00189 -0.00038 -0.00015 -0.00036
73 4PY 0.00492 0.00184 0.00017 -0.00019 -0.00047
74 4PZ -0.00110 -0.00131 -0.00014 -0.00011 -0.00003
75 5PX -0.00099 -0.00208 -0.00034 -0.00035 -0.00013
76 5PY -0.00482 -0.00412 -0.00057 -0.00012 0.00014
77 5PZ -0.00020 0.00003 -0.00014 -0.00005 0.00004
56 57 58 59 60
56 4PZ 0.00019
57 5PX 0.00000 0.00014
58 5PY -0.00034 0.00000 0.00183
59 5PZ -0.00014 0.00000 -0.00056 0.00068
60 4 H 1S -0.00110 -0.00368 0.00326 -0.00020 0.19206
61 2S -0.00131 -0.00253 0.00386 0.00003 0.09977
62 3S -0.00014 -0.00032 0.00058 -0.00014 0.01152
63 4PX 0.00003 0.00012 -0.00014 0.00006 -0.01168
64 4PY 0.00011 -0.00016 -0.00034 0.00003 0.00675
65 4PZ 0.00004 -0.00010 0.00018 -0.00022 0.00447
66 5PX 0.00011 0.00037 -0.00029 -0.00004 -0.01367
67 5PY -0.00017 -0.00013 0.00061 -0.00006 0.00789
68 5PZ -0.00022 -0.00008 0.00000 0.00052 0.00285
69 5 H 1S -0.00110 0.00368 0.00326 -0.00020 -0.01991
70 2S -0.00131 0.00253 0.00386 0.00003 -0.03037
71 3S -0.00014 0.00032 0.00058 -0.00014 -0.00536
72 4PX -0.00003 0.00012 0.00014 -0.00006 0.00421
73 4PY 0.00011 0.00016 -0.00034 0.00003 -0.00255
74 4PZ 0.00004 0.00010 0.00018 -0.00022 -0.00110
75 5PX -0.00011 0.00037 0.00029 0.00004 -0.00467
76 5PY -0.00017 0.00013 0.00061 -0.00006 0.00155
77 5PZ -0.00022 0.00008 0.00000 0.00052 -0.00020
61 62 63 64 65
61 2S 0.06859
62 3S 0.00795 0.00100
63 4PX -0.00491 -0.00052 0.00090
64 4PY 0.00283 0.00030 -0.00042 0.00042
65 4PZ 0.00221 0.00031 -0.00028 0.00016 0.00019
66 5PX -0.00955 -0.00107 0.00068 -0.00047 -0.00030
67 5PY 0.00552 0.00062 -0.00047 0.00013 0.00017
68 5PZ 0.00326 0.00023 -0.00007 0.00004 -0.00014
69 5 H 1S -0.03037 -0.00536 -0.00421 -0.00255 -0.00110
70 2S -0.02650 -0.00382 -0.00064 -0.00256 -0.00131
71 3S -0.00382 -0.00048 0.00005 -0.00041 -0.00014
72 4PX 0.00064 -0.00005 -0.00063 0.00008 0.00008
73 4PY -0.00256 -0.00041 -0.00008 0.00000 -0.00008
74 4PZ -0.00131 -0.00014 -0.00008 -0.00008 0.00004
75 5PX -0.00461 -0.00066 -0.00009 -0.00027 -0.00020
76 5PY 0.00026 -0.00001 -0.00028 -0.00012 0.00000
77 5PZ 0.00003 -0.00014 0.00001 -0.00006 -0.00022
66 67 68 69 70
66 5PX 0.00141
67 5PY -0.00073 0.00056
68 5PZ -0.00049 0.00028 0.00068
69 5 H 1S 0.00467 0.00155 -0.00020 0.19206
70 2S 0.00461 0.00026 0.00003 0.09977 0.06859
71 3S 0.00066 -0.00001 -0.00014 0.01152 0.00795
72 4PX -0.00009 0.00028 -0.00001 0.01168 0.00491
73 4PY 0.00027 -0.00012 -0.00006 0.00675 0.00283
74 4PZ 0.00020 0.00000 -0.00022 0.00447 0.00221
75 5PX 0.00073 -0.00008 -0.00004 0.01367 0.00955
76 5PY 0.00008 0.00025 0.00007 0.00789 0.00552
77 5PZ 0.00004 0.00007 0.00052 0.00285 0.00326
71 72 73 74 75
71 3S 0.00100
72 4PX 0.00052 0.00090
73 4PY 0.00030 0.00042 0.00042
74 4PZ 0.00031 0.00028 0.00016 0.00019
75 5PX 0.00107 0.00068 0.00047 0.00030 0.00141
76 5PY 0.00062 0.00047 0.00013 0.00017 0.00073
77 5PZ 0.00023 0.00007 0.00004 -0.00014 0.00049
76 77
76 5PY 0.00056
77 5PZ 0.00028 0.00068
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06037
2 2S -0.02112 0.29398
3 3S -0.02547 0.13424 0.12748
4 4S -0.00225 0.00852 0.01098 0.00289
5 5PX 0.00000 0.00000 0.00000 0.00000 0.40267
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 0.07390
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 -0.00113
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 Cl 1S 0.00000 0.00000 -0.00002 0.00007 0.00000
25 2S 0.00000 -0.00001 0.00059 -0.00193 0.00000
26 3S 0.00000 -0.00052 -0.00247 0.00531 0.00000
27 4S 0.00047 -0.00552 -0.01826 0.01012 0.00000
28 5S 0.00108 -0.00843 -0.01759 -0.00152 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00001
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 -0.00021 -0.00155 -0.00007 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00078
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ -0.00032 0.01046 0.03434 0.00119 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00579
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ -0.00121 0.01473 0.04662 0.00231 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00168
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00027 -0.00217 -0.00208 -0.00035 0.00000
41 10D 0 -0.00012 0.00300 0.00295 0.00005 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00149
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00030 0.00363 0.00281 0.00010 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00094
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 3 H 1S -0.00386 0.05255 0.03032 0.00278 0.00000
52 2S 0.00035 0.01317 0.00219 -0.00052 0.00000
53 3S 0.00006 0.00034 0.00051 -0.00005 0.00000
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00266
55 4PY -0.00094 0.00763 0.00220 0.00007 0.00000
56 4PZ -0.00009 0.00067 0.00034 0.00001 0.00000
57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00305
58 5PY 0.00014 0.00417 0.00104 0.00000 0.00000
59 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00000
60 4 H 1S -0.00386 0.05255 0.03032 0.00278 0.09441
61 2S 0.00035 0.01317 0.00219 -0.00052 0.02946
62 3S 0.00006 0.00034 0.00051 -0.00005 0.00063
63 4PX -0.00070 0.00572 0.00165 0.00005 0.00215
64 4PY -0.00023 0.00191 0.00055 0.00002 0.00320
65 4PZ -0.00009 0.00067 0.00034 0.00001 0.00125
66 5PX 0.00011 0.00313 0.00078 0.00000 -0.00255
67 5PY 0.00004 0.00104 0.00026 0.00000 0.00094
68 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00027
69 5 H 1S -0.00386 0.05255 0.03032 0.00278 0.09441
70 2S 0.00035 0.01317 0.00219 -0.00052 0.02946
71 3S 0.00006 0.00034 0.00051 -0.00005 0.00063
72 4PX -0.00070 0.00572 0.00165 0.00005 0.00215
73 4PY -0.00023 0.00191 0.00055 0.00002 0.00320
74 4PZ -0.00009 0.00067 0.00034 0.00001 0.00125
75 5PX 0.00011 0.00313 0.00078 0.00000 -0.00255
76 5PY 0.00004 0.00104 0.00026 0.00000 0.00094
77 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00027
6 7 8 9 10
6 5PY 0.40267
7 5PZ 0.00000 0.25975
8 6PX 0.00000 0.00000 0.05025
9 6PY 0.07390 0.00000 0.00000 0.05025
10 6PZ 0.00000 0.08344 0.00000 0.00000 0.11189
11 7PX 0.00000 0.00000 -0.00139 0.00000 0.00000
12 7PY -0.00113 0.00000 0.00000 -0.00139 0.00000
13 7PZ 0.00000 0.00196 0.00000 0.00000 0.00634
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 Cl 1S 0.00000 0.00001 0.00000 0.00000 -0.00027
25 2S 0.00000 -0.00028 0.00000 0.00000 0.00848
26 3S 0.00000 0.00556 0.00000 0.00000 -0.01312
27 4S 0.00000 0.00037 0.00000 0.00000 -0.04759
28 5S 0.00000 -0.00399 0.00000 0.00000 -0.01371
29 6PX 0.00000 0.00000 -0.00018 0.00000 0.00000
30 6PY 0.00001 0.00000 0.00000 -0.00018 0.00000
31 6PZ 0.00000 -0.00160 0.00000 0.00000 -0.00363
32 7PX 0.00000 0.00000 0.00497 0.00000 0.00000
33 7PY -0.00078 0.00000 0.00000 0.00497 0.00000
34 7PZ 0.00000 0.05779 0.00000 0.00000 0.06353
35 8PX 0.00000 0.00000 0.00627 0.00000 0.00000
36 8PY -0.00579 0.00000 0.00000 0.00627 0.00000
37 8PZ 0.00000 0.04710 0.00000 0.00000 0.04306
38 9PX 0.00000 0.00000 -0.00117 0.00000 0.00000
39 9PY -0.00168 0.00000 0.00000 -0.00117 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00002
41 10D 0 0.00000 0.00729 0.00000 0.00000 0.00181
42 10D+1 0.00000 0.00000 0.00114 0.00000 0.00000
43 10D-1 0.00149 0.00000 0.00000 0.00114 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00186 0.00000 0.00000 -0.00004
47 11D+1 0.00000 0.00000 0.00084 0.00000 0.00000
48 11D-1 0.00094 0.00000 0.00000 0.00084 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 3 H 1S 0.12588 0.01113 0.00000 0.06096 0.00589
52 2S 0.03929 0.00294 0.00000 0.03055 0.00347
53 3S 0.00084 0.00000 0.00000 0.00117 -0.00004
54 4PX 0.00000 0.00000 0.00121 0.00000 0.00000
55 4PY 0.00624 0.00159 0.00000 -0.00008 0.00022
56 4PZ 0.00166 0.00062 0.00000 0.00027 0.00082
57 5PX 0.00000 0.00000 -0.00230 0.00000 0.00000
58 5PY -0.00114 0.00078 0.00000 -0.00267 0.00051
59 5PZ 0.00036 -0.00437 0.00000 0.00011 -0.00711
60 4 H 1S 0.03147 0.01113 0.04572 0.01524 0.00589
61 2S 0.00982 0.00294 0.02291 0.00764 0.00347
62 3S 0.00021 0.00000 0.00088 0.00029 -0.00004
63 4PX 0.00320 0.00119 -0.00030 0.00054 0.00016
64 4PY 0.00036 0.00040 0.00054 0.00034 0.00005
65 4PZ 0.00042 0.00062 0.00020 0.00007 0.00082
66 5PX 0.00094 0.00059 -0.00297 0.00039 0.00039
67 5PY -0.00351 0.00020 0.00039 -0.00278 0.00013
68 5PZ 0.00009 -0.00437 0.00008 0.00003 -0.00711
69 5 H 1S 0.03147 0.01113 0.04572 0.01524 0.00589
70 2S 0.00982 0.00294 0.02291 0.00764 0.00347
71 3S 0.00021 0.00000 0.00088 0.00029 -0.00004
72 4PX 0.00320 0.00119 -0.00030 0.00054 0.00016
73 4PY 0.00036 0.00040 0.00054 0.00034 0.00005
74 4PZ 0.00042 0.00062 0.00020 0.00007 0.00082
75 5PX 0.00094 0.00059 -0.00297 0.00039 0.00039
76 5PY -0.00351 0.00020 0.00039 -0.00278 0.00013
77 5PZ 0.00009 -0.00437 0.00008 0.00003 -0.00711
11 12 13 14 15
11 7PX 0.00017
12 7PY 0.00000 0.00017
13 7PZ 0.00000 0.00000 0.00126
14 8D 0 0.00000 0.00000 0.00000 0.00410
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00134
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 0.00012 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00010
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 Cl 1S 0.00000 0.00000 -0.00001 0.00001 0.00000
25 2S 0.00000 0.00000 0.00032 -0.00024 0.00000
26 3S 0.00000 0.00000 -0.00108 0.00251 0.00000
27 4S 0.00000 0.00000 -0.00447 0.00141 0.00000
28 5S 0.00000 0.00000 -0.00245 -0.00017 0.00000
29 6PX -0.00002 0.00000 0.00000 0.00000 -0.00008
30 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00001 -0.00053 0.00000
32 7PX 0.00059 0.00000 0.00000 0.00000 0.00308
33 7PY 0.00000 0.00059 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.00036 0.01042 0.00000
35 8PX 0.00175 0.00000 0.00000 0.00000 0.00413
36 8PY 0.00000 0.00175 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 -0.00128 0.00211 0.00000
38 9PX 0.00047 0.00000 0.00000 0.00000 0.00012
39 9PY 0.00000 0.00047 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00008 0.00001 0.00000
41 10D 0 0.00000 0.00000 -0.00007 0.00118 0.00000
42 10D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001
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64 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
65 4PZ 0.00003 0.00001 0.00000 0.00000 0.00000
66 5PX -0.00003 0.00001 0.00000 -0.00001 -0.00001
67 5PY -0.00001 0.00000 0.00000 0.00001 -0.00001
68 5PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000
69 5 H 1S 0.00024 0.00028 0.00009 0.00003 0.00010
70 2S -0.00022 -0.00001 0.00000 0.00003 0.00008
71 3S 0.00000 0.00000 0.00000 0.00000 0.00000
72 4PX 0.00003 0.00000 0.00000 0.00000 0.00000
73 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
74 4PZ 0.00003 0.00001 0.00000 0.00000 0.00000
75 5PX -0.00003 0.00001 0.00000 -0.00001 -0.00001
76 5PY -0.00001 0.00000 0.00000 0.00001 -0.00001
77 5PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000
51 52 53 54 55
51 3 H 1S 0.38411
52 2S 0.13666 0.13718
53 3S 0.00699 0.01125 0.00199
54 4PX 0.00000 0.00000 0.00000 0.00035
55 4PY 0.00000 0.00000 0.00000 0.00000 0.00228
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000
58 5PY 0.00000 0.00000 0.00000 0.00000 0.00089
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 4 H 1S -0.00224 -0.01359 -0.00236 0.00032 0.00031
61 2S -0.01359 -0.02636 -0.00411 0.00037 -0.00018
62 3S -0.00236 -0.00411 -0.00081 0.00001 -0.00002
63 4PX -0.00001 -0.00028 -0.00002 0.00001 0.00004
64 4PY 0.00063 0.00047 0.00001 0.00002 0.00008
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 5PX -0.00040 -0.00116 -0.00008 -0.00003 0.00004
67 5PY -0.00342 -0.00396 -0.00022 0.00003 -0.00003
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5 H 1S -0.00224 -0.01359 -0.00236 0.00032 0.00031
70 2S -0.01359 -0.02636 -0.00411 0.00037 -0.00018
71 3S -0.00236 -0.00411 -0.00081 0.00001 -0.00002
72 4PX -0.00001 -0.00028 -0.00002 0.00001 0.00004
73 4PY 0.00063 0.00047 0.00001 0.00002 0.00008
74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PX -0.00040 -0.00116 -0.00008 -0.00003 0.00004
76 5PY -0.00342 -0.00396 -0.00022 0.00003 -0.00003
77 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 4PZ 0.00037
57 5PX 0.00000 0.00027
58 5PY 0.00000 0.00000 0.00366
59 5PZ -0.00013 0.00000 0.00000 0.00137
60 4 H 1S 0.00000 -0.00151 -0.00232 0.00000 0.38411
61 2S 0.00000 -0.00140 -0.00372 0.00000 0.13666
62 3S 0.00000 -0.00007 -0.00022 0.00000 0.00699
63 4PX 0.00000 0.00001 -0.00004 0.00000 0.00000
64 4PY 0.00000 -0.00004 0.00008 0.00000 0.00000
65 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
66 5PX 0.00000 0.00020 -0.00018 0.00000 0.00000
67 5PY 0.00000 -0.00008 -0.00012 0.00000 0.00000
68 5PZ -0.00005 0.00000 0.00000 0.00046 0.00000
69 5 H 1S 0.00000 -0.00151 -0.00232 0.00000 -0.00224
70 2S 0.00000 -0.00140 -0.00372 0.00000 -0.01359
71 3S 0.00000 -0.00007 -0.00022 0.00000 -0.00236
72 4PX 0.00000 0.00001 -0.00004 0.00000 0.00063
73 4PY 0.00000 -0.00004 0.00008 0.00000 0.00000
74 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
75 5PX 0.00000 0.00020 -0.00018 0.00000 -0.00382
76 5PY 0.00000 -0.00008 -0.00012 0.00000 0.00000
77 5PZ -0.00005 0.00000 0.00000 0.00046 0.00000
61 62 63 64 65
61 2S 0.13718
62 3S 0.01125 0.00199
63 4PX 0.00000 0.00000 0.00180
64 4PY 0.00000 0.00000 0.00000 0.00084
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00037
66 5PX 0.00000 0.00000 0.00063 0.00000 0.00000
67 5PY 0.00000 0.00000 0.00000 0.00012 0.00000
68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00013
69 5 H 1S -0.01359 -0.00236 0.00063 0.00000 0.00000
70 2S -0.02636 -0.00411 0.00019 0.00000 0.00000
71 3S -0.00411 -0.00081 0.00000 0.00000 0.00000
72 4PX 0.00019 0.00000 0.00014 0.00000 0.00000
73 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PX -0.00512 -0.00029 0.00004 0.00000 0.00000
76 5PY 0.00000 0.00000 0.00000 -0.00003 0.00000
77 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
66 67 68 69 70
66 5PX 0.00282
67 5PY 0.00000 0.00112
68 5PZ 0.00000 0.00000 0.00137
69 5 H 1S -0.00382 0.00000 0.00000 0.38411
70 2S -0.00512 0.00000 0.00000 0.13666 0.13718
71 3S -0.00029 0.00000 0.00000 0.00699 0.01125
72 4PX 0.00004 0.00000 0.00000 0.00000 0.00000
73 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000
74 4PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
75 5PX -0.00040 0.00000 0.00000 0.00000 0.00000
76 5PY 0.00000 0.00022 0.00000 0.00000 0.00000
77 5PZ 0.00000 0.00000 0.00046 0.00000 0.00000
71 72 73 74 75
71 3S 0.00199
72 4PX 0.00000 0.00180
73 4PY 0.00000 0.00000 0.00084
74 4PZ 0.00000 0.00000 0.00000 0.00037
75 5PX 0.00000 0.00063 0.00000 0.00000 0.00282
76 5PY 0.00000 0.00000 0.00012 0.00000 0.00000
77 5PZ 0.00000 0.00000 0.00000 -0.00013 0.00000
76 77
76 5PY 0.00112
77 5PZ 0.00000 0.00137
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99915 0.99958 0.99958 0.00000
2 2S 0.66322 0.33161 0.33161 0.00000
3 3S 0.39766 0.19883 0.19883 0.00000
4 4S 0.04202 0.02101 0.02101 0.00000
5 5PX 0.72875 0.36438 0.36438 0.00000
6 5PY 0.72875 0.36438 0.36438 0.00000
7 5PZ 0.49734 0.24867 0.24867 0.00000
8 6PX 0.26847 0.13423 0.13423 0.00000
9 6PY 0.26847 0.13423 0.13423 0.00000
10 6PZ 0.25150 0.12575 0.12575 0.00000
11 7PX -0.00430 -0.00215 -0.00215 0.00000
12 7PY -0.00430 -0.00215 -0.00215 0.00000
13 7PZ -0.00141 -0.00071 -0.00071 0.00000
14 8D 0 0.02442 0.01221 0.01221 0.00000
15 8D+1 0.01229 0.00615 0.00615 0.00000
16 8D-1 0.01229 0.00615 0.00615 0.00000
17 8D+2 0.01041 0.00520 0.00520 0.00000
18 8D-2 0.01041 0.00520 0.00520 0.00000
19 9D 0 -0.01380 -0.00690 -0.00690 0.00000
20 9D+1 0.00512 0.00256 0.00256 0.00000
21 9D-1 0.00512 0.00256 0.00256 0.00000
22 9D+2 -0.00957 -0.00479 -0.00479 0.00000
23 9D-2 -0.00957 -0.00479 -0.00479 0.00000
24 2 Cl 1S 2.00014 1.00007 1.00007 0.00000
25 2S 2.01073 1.00537 1.00537 0.00000
26 3S 0.92823 0.46411 0.46411 0.00000
27 4S 1.01739 0.50870 0.50870 0.00000
28 5S 0.02709 0.01354 0.01354 0.00000
29 6PX 2.00035 1.00017 1.00017 0.00000
30 6PY 2.00035 1.00017 1.00017 0.00000
31 6PZ 1.99942 0.99971 0.99971 0.00000
32 7PX 1.11770 0.55885 0.55885 0.00000
33 7PY 1.11770 0.55885 0.55885 0.00000
34 7PZ 0.79681 0.39840 0.39840 0.00000
35 8PX 0.82731 0.41365 0.41365 0.00000
36 8PY 0.82731 0.41365 0.41365 0.00000
37 8PZ 0.42456 0.21228 0.21228 0.00000
38 9PX 0.02988 0.01494 0.01494 0.00000
39 9PY 0.02988 0.01494 0.01494 0.00000
40 9PZ -0.00813 -0.00406 -0.00406 0.00000
41 10D 0 0.02327 0.01164 0.01164 0.00000
42 10D+1 0.00496 0.00248 0.00248 0.00000
43 10D-1 0.00496 0.00248 0.00248 0.00000
44 10D+2 0.00002 0.00001 0.00001 0.00000
45 10D-2 0.00002 0.00001 0.00001 0.00000
46 11D 0 0.00987 0.00493 0.00493 0.00000
47 11D+1 0.00279 0.00140 0.00140 0.00000
48 11D-1 0.00279 0.00140 0.00140 0.00000
49 11D+2 0.00034 0.00017 0.00017 0.00000
50 11D-2 0.00034 0.00017 0.00017 0.00000
51 3 H 1S 0.75551 0.37776 0.37776 0.00000
52 2S 0.22114 0.11057 0.11057 0.00000
53 3S 0.00389 0.00194 0.00194 0.00000
54 4PX 0.00543 0.00271 0.00271 0.00000
55 4PY 0.02072 0.01036 0.01036 0.00000
56 4PZ 0.00469 0.00235 0.00235 0.00000
57 5PX -0.00942 -0.00471 -0.00471 0.00000
58 5PY -0.00453 -0.00227 -0.00227 0.00000
59 5PZ -0.02358 -0.01179 -0.01179 0.00000
60 4 H 1S 0.75551 0.37776 0.37776 0.00000
61 2S 0.22114 0.11057 0.11057 0.00000
62 3S 0.00389 0.00194 0.00194 0.00000
63 4PX 0.01690 0.00845 0.00845 0.00000
64 4PY 0.00925 0.00462 0.00462 0.00000
65 4PZ 0.00469 0.00235 0.00235 0.00000
66 5PX -0.00576 -0.00288 -0.00288 0.00000
67 5PY -0.00820 -0.00410 -0.00410 0.00000
68 5PZ -0.02358 -0.01179 -0.01179 0.00000
69 5 H 1S 0.75551 0.37776 0.37776 0.00000
70 2S 0.22114 0.11057 0.11057 0.00000
71 3S 0.00389 0.00194 0.00194 0.00000
72 4PX 0.01690 0.00845 0.00845 0.00000
73 4PY 0.00925 0.00462 0.00462 0.00000
74 4PZ 0.00469 0.00235 0.00235 0.00000
75 5PX -0.00576 -0.00288 -0.00288 0.00000
76 5PY -0.00820 -0.00410 -0.00410 0.00000
77 5PZ -0.02358 -0.01179 -0.01179 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.453957 0.265955 0.387499 0.387499 0.387499
2 Cl 0.265955 17.182847 -0.084242 -0.084242 -0.084242
3 H 0.387499 -0.084242 0.842644 -0.086032 -0.086032
4 H 0.387499 -0.084242 -0.086032 0.842644 -0.086032
5 H 0.387499 -0.084242 -0.086032 -0.086032 0.842644
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.117589 0.000000
2 Cl -0.196076 0.000000
3 H 0.026162 0.000000
4 H 0.026162 0.000000
5 H 0.026162 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 0.196076 0.000000
2 Cl -0.196076 0.000000
Electronic spatial extent (au): <R**2>= 132.5862
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.2254 Tot= 2.2254
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -20.1122 YY= -20.1122 ZZ= -18.1647
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6492 YY= -0.6492 ZZ= 1.2983
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.8656 ZZZ= 1.4684 XYY= 0.0000
XXY= -0.8656 XXZ= -1.2588 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.2588 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -28.8144 YYYY= -28.8144 ZZZZ= -117.9063 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2701 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.6048 XXZZ= -24.5223 YYZZ= -24.5223
XXYZ= 1.2701 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.099276396429D+01 E-N=-1.288435796030D+03 KE= 4.990410120764D+02
Symmetry A' KE= 4.512851780810D+02
Symmetry A" KE= 4.775583399539D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -104.824352 137.135517
2 (A1)--O -11.301653 16.031488
3 (A1)--O -10.550295 21.770887
4 (A1)--O -8.017987 20.627800
5 (E)--O -8.014724 20.650589
6 (E)--O -8.014724 20.650589
7 (A1)--O -1.126117 2.418015
8 (A1)--O -0.917359 1.852212
9 (E)--O -0.617298 1.055602
10 (E)--O -0.617298 1.055602
11 (A1)--O -0.543424 1.928754
12 (E)--O -0.436167 2.171726
13 (E)--O -0.436167 2.171726
14 (A1)--V 0.033559 0.104054
15 (E)--V 0.057479 0.083340
16 (E)--V 0.057479 0.083340
17 (A1)--V 0.076520 0.215681
18 (A1)--V 0.138365 0.232171
19 (E)--V 0.150391 0.194343
20 (E)--V 0.150391 0.194343
21 (A1)--V 0.159271 0.495589
22 (E)--V 0.167835 0.292475
23 (E)--V 0.167835 0.292475
24 (A1)--V 0.231680 1.486464
25 (E)--V 0.268071 0.577021
26 (E)--V 0.268071 0.577021
27 (A1)--V 0.299640 0.668811
28 (E)--V 0.353934 0.542421
29 (E)--V 0.353934 0.542421
30 (A1)--V 0.381477 0.873872
31 (E)--V 0.440737 0.654892
32 (E)--V 0.440737 0.654892
33 (A1)--V 0.465577 0.783266
34 (E)--V 0.482611 0.714205
35 (E)--V 0.482611 0.714205
36 (A2)--V 0.503094 0.553979
37 (A1)--V 0.552429 0.952096
38 (E)--V 0.577347 0.786273
39 (E)--V 0.577347 0.786273
40 (A1)--V 0.642931 0.795396
41 (E)--V 0.658031 0.977639
42 (E)--V 0.658031 0.977639
43 (E)--V 0.667736 1.024180
44 (E)--V 0.667736 1.024180
45 (A1)--V 0.717180 1.765692
46 (E)--V 0.792627 1.444103
47 (E)--V 0.792627 1.444103
48 (A1)--V 0.972353 2.761515
49 (E)--V 1.000494 2.061458
50 (E)--V 1.000494 2.061458
51 (E)--V 1.074624 2.983525
52 (E)--V 1.074624 2.983525
53 (A1)--V 1.088360 2.452689
54 (A1)--V 1.301320 2.640989
55 (E)--V 1.324605 2.020554
56 (E)--V 1.324605 2.020554
57 (A1)--V 1.430821 2.772074
58 (E)--V 1.449541 2.434317
59 (E)--V 1.449541 2.434317
60 (E)--V 1.509046 2.420089
61 (E)--V 1.509046 2.420089
62 (A1)--V 1.735605 3.831299
63 (E)--V 1.763375 2.341601
64 (E)--V 1.763375 2.341601
65 (A2)--V 1.847563 2.236080
66 (A1)--V 2.042119 2.838801
67 (E)--V 2.044586 2.514236
68 (E)--V 2.044586 2.514236
69 (E)--V 2.197936 3.026060
70 (E)--V 2.197936 3.026060
71 (A1)--V 2.232210 3.233842
72 (A1)--V 2.401168 3.528689
73 (E)--V 2.500052 3.007135
74 (E)--V 2.500052 3.007135
75 (A1)--V 2.817927 4.166435
76 (E)--V 2.894359 4.423651
77 (E)--V 2.894359 4.423651
Total kinetic energy from orbitals= 4.990410120764D+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 Cl(35) 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
--------------------------------------------------------
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
--------------------------------------------------------
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
--------------------------------------------------------
---------------------------------------------------------------------------------
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 Cl(35) 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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 18:20:52 2019, MaxMem= 13421772800 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H3Cl1\LOOS\04-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.798
85648\H,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.
,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\Sta
te=1-A1\HF=-499.122191\MP2=-499.4252072\MP3=-499.4528135\PUHF=-499.122
191\PMP2-0=-499.4252072\MP4SDQ=-499.4551186\CCSD=-499.4551162\CCSD(T)=
-499.4646079\RMSD=1.726e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@
NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A
SHORTER TIME THAN CHEMISTRY.
-- MARTIN HEINRICH KLOPROTH, 1791
(FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN)
Job cpu time: 0 days 0 hours 50 minutes 29.8 seconds.
File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:20:53 2019.
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