3782 lines
244 KiB
Plaintext
3782 lines
244 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=HCl.inp
|
||
|
Output=HCl.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128010.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128011.
|
||
|
|
||
|
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
|
||
|
5-Apr-2019
|
||
|
******************************************
|
||
|
%nproc=24
|
||
|
Will use up to 24 processors via shared memory.
|
||
|
%mem=100GB
|
||
|
-----------------------------------------
|
||
|
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
|
||
|
-----------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,6=1,7=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 Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 1
|
||
|
Cl
|
||
|
H 1 R
|
||
|
Variables:
|
||
|
R 1.28367
|
||
|
|
||
|
NAtoms= 2 NQM= 2 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
|
||
|
IAtWgt= 35 1
|
||
|
AtmWgt= 34.9688527 1.0078250
|
||
|
NucSpn= 3 1
|
||
|
AtZEff= 0.0000000 0.0000000
|
||
|
NQMom= -8.1650000 0.0000000
|
||
|
NMagM= 0.8218740 2.7928460
|
||
|
AtZNuc= 17.0000000 1.0000000
|
||
|
Leave Link 101 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||
|
Input orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 17 0 0.000000 0.000000 0.000000
|
||
|
2 1 0 0.000000 0.000000 1.283673
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry ClH
|
||
|
Framework group C*V[C*(HCl)]
|
||
|
Deg. of freedom 1
|
||
|
Full point group C*V NOp 4
|
||
|
Largest Abelian subgroup C2V NOp 4
|
||
|
Largest concise Abelian subgroup C1 NOp 1
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 17 0 0.000000 0.000000 0.071315
|
||
|
2 1 0 0.000000 0.000000 -1.212358
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522
|
||
|
Leave Link 202 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: Aug-CC-pVTZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 13 primitive shells out of 75 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.4561000000D+06 0.4932294768D-04
|
||
|
0.6833000000D+05 0.3832079673D-03
|
||
|
0.1555000000D+05 0.2009478156D-02
|
||
|
0.4405000000D+04 0.8389501239D-02
|
||
|
0.1439000000D+04 0.2948439505D-01
|
||
|
0.5204000000D+03 0.8787599479D-01
|
||
|
0.2031000000D+03 0.2115897588D+00
|
||
|
0.8396000000D+02 0.3656115543D+00
|
||
|
0.3620000000D+02 0.3412463497D+00
|
||
|
0.1583000000D+02 0.1021625703D+00
|
||
|
0.6334000000D+01 0.2142499488D-02
|
||
|
Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.4405000000D+04 -0.2217479249D-05
|
||
|
0.1439000000D+04 -0.1711897081D-03
|
||
|
0.5204000000D+03 -0.1279228461D-02
|
||
|
0.2031000000D+03 -0.9329562653D-02
|
||
|
0.8396000000D+02 -0.3989100624D-01
|
||
|
0.3620000000D+02 -0.1055360847D+00
|
||
|
0.1583000000D+02 0.9362024461D-02
|
||
|
0.6334000000D+01 0.5105111402D+00
|
||
|
0.2694000000D+01 0.5731507365D+00
|
||
|
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.1439000000D+04 0.4039492452D-05
|
||
|
0.2031000000D+03 0.2124817652D-03
|
||
|
0.8396000000D+02 0.8594844525D-03
|
||
|
0.3620000000D+02 0.4632481592D-02
|
||
|
0.1583000000D+02 0.4473434898D-03
|
||
|
0.6334000000D+01 -0.7384382448D-01
|
||
|
0.2694000000D+01 -0.3622719942D+00
|
||
|
0.4313000000D+00 0.1166203372D+01
|
||
|
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.9768000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.1625000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.5910000000D-01 0.1000000000D+01
|
||
|
Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.6633000000D+03 0.2472064025D-02
|
||
|
0.1568000000D+03 0.1975502338D-01
|
||
|
0.4998000000D+02 0.9099173548D-01
|
||
|
0.1842000000D+02 0.2631878341D+00
|
||
|
0.7240000000D+01 0.4490780732D+00
|
||
|
0.2922000000D+01 0.3601830723D+00
|
||
|
Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.1568000000D+03 0.3034278089D-04
|
||
|
0.4998000000D+02 -0.1224758259D-02
|
||
|
0.1842000000D+02 -0.6014297716D-02
|
||
|
0.7240000000D+01 -0.2764013227D-01
|
||
|
0.2922000000D+01 0.4351056122D-03
|
||
|
0.3818000000D+00 0.1003072725D+01
|
||
|
Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.1022000000D+01 0.1000000000D+01
|
||
|
Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.1301000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.4190000000D-01 0.1000000000D+01
|
||
|
Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.1046000000D+01 0.1000000000D+01
|
||
|
Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.3440000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.1350000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.7060000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.134766159317
|
||
|
0.3120000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H2 Shell 18 S 1 bf 52 - 52 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.2526000000D-01 0.1000000000D+01
|
||
|
Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.1020000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -2.291024708397
|
||
|
0.2470000000D+00 0.1000000000D+01
|
||
|
There are 39 symmetry adapted cartesian basis functions of A1 symmetry.
|
||
|
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
|
||
|
There are 19 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 32 symmetry adapted basis functions of A1 symmetry.
|
||
|
There are 7 symmetry adapted basis functions of A2 symmetry.
|
||
|
There are 17 symmetry adapted basis functions of B1 symmetry.
|
||
|
There are 17 symmetry adapted basis functions of B2 symmetry.
|
||
|
73 basis functions, 141 primitive gaussians, 84 cartesian basis functions
|
||
|
9 alpha electrons 9 beta electrons
|
||
|
nuclear repulsion energy 7.0080237444 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
NBasis= 73 RedAO= T EigKep= 7.74D-04 NBF= 32 7 17 17
|
||
|
NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 17 17
|
||
|
Leave Link 302 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 4.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+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= -459.667595348761
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
||
|
(PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI)
|
||
|
(PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
|
||
|
(PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
|
||
|
(SG) (SG)
|
||
|
The electronic state of the initial guess is 1-SG.
|
||
|
Leave Link 401 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 4.8
|
||
|
(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=5686249.
|
||
|
IVT= 42427 IEndB= 42427 NGot= 13421772800 MDV= 13419834365
|
||
|
LenX= 13419834365 LenY= 13419826868
|
||
|
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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -460.086477514360
|
||
|
DIIS: error= 4.14D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -460.086477514360 IErMin= 1 ErrMin= 4.14D-02
|
||
|
ErrMax= 4.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
|
||
|
IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.548 Goal= None Shift= 0.000
|
||
|
GapD= 0.548 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.27D-03 MaxDP=6.78D-02 OVMax= 2.21D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -460.107068904925 Delta-E= -0.020591390565 Rises=F Damp=F
|
||
|
DIIS: error= 2.01D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -460.107068904925 IErMin= 2 ErrMin= 2.01D-03
|
||
|
ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 1.29D-01
|
||
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02
|
||
|
Coeff-Com: -0.129D-01 0.101D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.126D-01 0.101D+01
|
||
|
Gap= 0.510 Goal= None Shift= 0.000
|
||
|
RMSDP=3.70D-04 MaxDP=7.68D-03 DE=-2.06D-02 OVMax= 7.14D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -460.107421791779 Delta-E= -0.000352886853 Rises=F Damp=F
|
||
|
DIIS: error= 6.37D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -460.107421791779 IErMin= 3 ErrMin= 6.37D-04
|
||
|
ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.91D-04
|
||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03
|
||
|
Coeff-Com: -0.745D-03-0.924D-01 0.109D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.740D-03-0.918D-01 0.109D+01
|
||
|
Gap= 0.505 Goal= None Shift= 0.000
|
||
|
RMSDP=6.27D-05 MaxDP=1.40D-03 DE=-3.53D-04 OVMax= 3.35D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -460.107459301094 Delta-E= -0.000037509315 Rises=F Damp=F
|
||
|
DIIS: error= 2.86D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -460.107459301094 IErMin= 4 ErrMin= 2.86D-04
|
||
|
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.12D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
|
||
|
Coeff-Com: -0.548D-03-0.511D-01 0.148D+00 0.904D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.546D-03-0.510D-01 0.147D+00 0.904D+00
|
||
|
Gap= 0.506 Goal= None Shift= 0.000
|
||
|
RMSDP=1.73D-05 MaxDP=2.78D-04 DE=-3.75D-05 OVMax= 8.76D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -460.107464528849 Delta-E= -0.000005227755 Rises=F Damp=F
|
||
|
DIIS: error= 1.12D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -460.107464528849 IErMin= 5 ErrMin= 1.12D-04
|
||
|
ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.81D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
|
||
|
Coeff-Com: 0.590D-03 0.102D-01-0.129D+00-0.236D+00 0.135D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.589D-03 0.102D-01-0.129D+00-0.235D+00 0.135D+01
|
||
|
Gap= 0.506 Goal= None Shift= 0.000
|
||
|
RMSDP=1.01D-05 MaxDP=2.18D-04 DE=-5.23D-06 OVMax= 7.18D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -460.107465533324 Delta-E= -0.000001004476 Rises=F Damp=F
|
||
|
DIIS: error= 1.47D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -460.107465533324 IErMin= 6 ErrMin= 1.47D-05
|
||
|
ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 2.94D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.960D-04-0.117D-02 0.252D-01 0.112D-01-0.257D+00 0.122D+01
|
||
|
Coeff: -0.960D-04-0.117D-02 0.252D-01 0.112D-01-0.257D+00 0.122D+01
|
||
|
Gap= 0.506 Goal= None Shift= 0.000
|
||
|
RMSDP=1.54D-06 MaxDP=3.41D-05 DE=-1.00D-06 OVMax= 7.07D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -460.107465550918 Delta-E= -0.000000017594 Rises=F Damp=F
|
||
|
DIIS: error= 3.38D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -460.107465550918 IErMin= 7 ErrMin= 3.38D-06
|
||
|
ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 6.69D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.401D-04-0.571D-03 0.850D-02 0.108D-01-0.879D-01 0.107D+00
|
||
|
Coeff-Com: 0.962D+00
|
||
|
Coeff: -0.401D-04-0.571D-03 0.850D-02 0.108D-01-0.879D-01 0.107D+00
|
||
|
Coeff: 0.962D+00
|
||
|
Gap= 0.506 Goal= None Shift= 0.000
|
||
|
RMSDP=3.10D-07 MaxDP=5.41D-06 DE=-1.76D-08 OVMax= 1.40D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -460.107465551362 Delta-E= -0.000000000444 Rises=F Damp=F
|
||
|
DIIS: error= 1.89D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -460.107465551362 IErMin= 8 ErrMin= 1.89D-07
|
||
|
ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 2.34D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.465D-05 0.629D-04-0.114D-02-0.856D-03 0.116D-01-0.404D-01
|
||
|
Coeff-Com: -0.302D-01 0.106D+01
|
||
|
Coeff: 0.465D-05 0.629D-04-0.114D-02-0.856D-03 0.116D-01-0.404D-01
|
||
|
Coeff: -0.302D-01 0.106D+01
|
||
|
Gap= 0.506 Goal= None Shift= 0.000
|
||
|
RMSDP=4.91D-08 MaxDP=1.20D-06 DE=-4.44D-10 OVMax= 9.26D-07
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -460.107465551366 Delta-E= -0.000000000003 Rises=F Damp=F
|
||
|
DIIS: error= 2.45D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -460.107465551366 IErMin= 9 ErrMin= 2.45D-08
|
||
|
ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 3.07D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.678D-06-0.670D-05 0.146D-03 0.149D-03-0.170D-02 0.703D-02
|
||
|
Coeff-Com: 0.143D-03-0.224D+00 0.122D+01
|
||
|
Coeff: -0.678D-06-0.670D-05 0.146D-03 0.149D-03-0.170D-02 0.703D-02
|
||
|
Coeff: 0.143D-03-0.224D+00 0.122D+01
|
||
|
Gap= 0.506 Goal= None Shift= 0.000
|
||
|
RMSDP=5.54D-09 MaxDP=1.45D-07 DE=-3.41D-12 OVMax= 1.35D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -460.107465551 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.55D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.600649717616D+02 PE=-1.109807288275D+03 EE= 1.826268272171D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 07:32:07 2019, MaxMem= 13421772800 cpu: 17.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 3.97D-04
|
||
|
Largest core mixing into a valence orbital is 1.43D-04
|
||
|
Largest valence mixing into a core orbital is 3.97D-04
|
||
|
Largest core mixing into a valence orbital is 1.43D-04
|
||
|
Range of M.O.s used for correlation: 6 73
|
||
|
NBasis= 73 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
||
|
NROrb= 68 NOA= 4 NOB= 4 NVA= 64 NVB= 64
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.14375340D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.14375340D+02
|
||
|
|
||
|
Singles contribution to E2= -0.1303290971D-14
|
||
|
Leave Link 801 at Fri Apr 5 07:32:07 2019, MaxMem= 13421772800 cpu: 9.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 13421434871
|
||
|
LASXX= 152996 LTotXX= 152996 LenRXX= 152996
|
||
|
LTotAB= 162102 MaxLAS= 971040 LenRXY= 971040
|
||
|
NonZer= 1022448 LenScr= 2162688 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3286724
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(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= 2 MOrb= 4 LenV= 13421434871
|
||
|
LASXX= 152996 LTotXX= 152996 LenRXX= 971040
|
||
|
LTotAB= 143444 MaxLAS= 971040 LenRXY= 143444
|
||
|
NonZer= 1022448 LenScr= 2162688 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3277172
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
(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 = 0.9275761694D-02 E2= -0.2409547612D-01
|
||
|
alpha-beta T2 = 0.5495559309D-01 E2= -0.1594253937D+00
|
||
|
beta-beta T2 = 0.9275761694D-02 E2= -0.2409547612D-01
|
||
|
ANorm= 0.1036101885D+01
|
||
|
E2 = -0.2076163459D+00 EUMP2 = -0.46031508189728D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.46010746555D+03 E(PMP2)= -0.46031508190D+03
|
||
|
Leave Link 804 at Fri Apr 5 07:32:08 2019, MaxMem= 13421772800 cpu: 23.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 5 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5598432.
|
||
|
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= 2701 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= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
MP4(R+Q)= 0.26024353D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.3289689D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2020860369
|
||
|
E3= -0.20342701D-01 EROMP3= -0.46033542460D+03
|
||
|
E4(SDQ)= 0.38734765D-03 ROMP4(SDQ)= -0.46033503725D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.20193469 E(Corr)= -460.30940025
|
||
|
NORM(A)= 0.10339023D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.7420196D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2104853945
|
||
|
DE(Corr)= -0.22201295 E(CORR)= -460.32947850 Delta=-2.01D-02
|
||
|
NORM(A)= 0.10368593D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.1709002D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2195690163
|
||
|
DE(Corr)= -0.22369313 E(CORR)= -460.33115868 Delta=-1.68D-03
|
||
|
NORM(A)= 0.10406112D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 5.5274406D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2258790165
|
||
|
DE(Corr)= -0.22555539 E(CORR)= -460.33302094 Delta=-1.86D-03
|
||
|
NORM(A)= 0.10435517D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 9.5286367D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2268056510
|
||
|
DE(Corr)= -0.22694976 E(CORR)= -460.33441531 Delta=-1.39D-03
|
||
|
NORM(A)= 0.10440248D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 3.0194250D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2272313647
|
||
|
DE(Corr)= -0.22714222 E(CORR)= -460.33460777 Delta=-1.92D-04
|
||
|
NORM(A)= 0.10442310D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.3579712D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2272292949
|
||
|
DE(Corr)= -0.22723007 E(CORR)= -460.33469562 Delta=-8.78D-05
|
||
|
NORM(A)= 0.10442307D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 4.0318585D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2272298031
|
||
|
DE(Corr)= -0.22722987 E(CORR)= -460.33469542 Delta= 1.96D-07
|
||
|
NORM(A)= 0.10442308D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.1190287D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2272297988
|
||
|
DE(Corr)= -0.22722979 E(CORR)= -460.33469534 Delta= 8.00D-08
|
||
|
NORM(A)= 0.10442308D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 4.0676101D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2272298169
|
||
|
DE(Corr)= -0.22722982 E(CORR)= -460.33469537 Delta=-2.88D-08
|
||
|
NORM(A)= 0.10442308D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-2.88D-08 Conv= 1.00D-07 ErrA1= 4.07D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.95D-02
|
||
|
Time for triples= 3732.53 seconds.
|
||
|
T4(CCSD)= -0.85935008D-02
|
||
|
T5(CCSD)= 0.61392508D-04
|
||
|
CCSD(T)= -0.46034322748D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 3956.0
|
||
|
(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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
|
||
|
(PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
|
||
|
(SG) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -104.85100 -10.57563 -8.04272 -8.04062 -8.04062
|
||
|
Alpha occ. eigenvalues -- -1.11598 -0.62371 -0.47703 -0.47703
|
||
|
Alpha virt. eigenvalues -- 0.02936 0.10585 0.11551 0.11551 0.14428
|
||
|
Alpha virt. eigenvalues -- 0.19215 0.23936 0.23936 0.34733 0.34978
|
||
|
Alpha virt. eigenvalues -- 0.34978 0.43027 0.43623 0.43623 0.62203
|
||
|
Alpha virt. eigenvalues -- 0.62998 0.62998 0.66761 0.85446 0.85446
|
||
|
Alpha virt. eigenvalues -- 0.86079 0.86079 0.91859 0.93467 0.93467
|
||
|
Alpha virt. eigenvalues -- 0.96787 0.96787 1.08797 1.18880 1.18880
|
||
|
Alpha virt. eigenvalues -- 1.29269 1.29269 1.30114 1.37352 1.37352
|
||
|
Alpha virt. eigenvalues -- 1.75649 1.75649 1.77147 1.85611 2.50484
|
||
|
Alpha virt. eigenvalues -- 2.51473 2.51473 2.56064 2.56064 2.83398
|
||
|
Alpha virt. eigenvalues -- 2.83398 2.91281 3.02510 3.02510 3.05656
|
||
|
Alpha virt. eigenvalues -- 3.05656 3.06269 3.06269 3.29616 3.61642
|
||
|
Alpha virt. eigenvalues -- 3.90552 3.90552 4.38480 4.38480 4.48230
|
||
|
Alpha virt. eigenvalues -- 4.48230 4.74695 5.12132 7.46346
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -104.85100 -10.57563 -8.04272 -8.04062 -8.04062
|
||
|
1 1 Cl 1S 0.99953 -0.28121 -0.00118 0.00000 0.00000
|
||
|
2 2S 0.00200 0.97816 0.00513 0.00000 0.00000
|
||
|
3 3S 0.00025 -0.00848 0.00009 0.00000 0.00000
|
||
|
4 4S -0.00045 0.07993 -0.00184 0.00000 0.00000
|
||
|
5 5S 0.00004 0.00421 0.01111 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00070 0.00065 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.97332
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.97332 0.00000
|
||
|
9 7PZ -0.00007 -0.00348 0.97186 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00627
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.00627 0.00000
|
||
|
12 8PZ -0.00018 0.00118 -0.01231 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.05775
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.05775 0.00000
|
||
|
15 9PZ 0.00007 -0.00133 0.06154 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00136
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00136 0.00000
|
||
|
18 10PZ 0.00000 -0.00123 -0.00253 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00060
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.00060 0.00000
|
||
|
21 11PZ 0.00000 -0.00021 -0.00031 0.00000 0.00000
|
||
|
22 12D 0 0.00001 0.00068 -0.00106 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00068
|
||
|
24 12D-1 0.00000 0.00000 0.00000 -0.00068 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00008 -0.00083 0.00437 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00124
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00124 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00001 0.00049 0.00094 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00026
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00026 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00001 -0.00014 0.00040 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00028 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00001 0.00017 -0.00201 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00072
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00072 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00031 -0.00014 0.00000 0.00000
|
||
|
52 2S -0.00018 0.00078 -0.01068 0.00000 0.00000
|
||
|
53 3S -0.00001 -0.00240 -0.00433 0.00000 0.00000
|
||
|
54 4S 0.00000 -0.00005 -0.00003 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
56 5PY 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||
|
57 5PZ 0.00000 0.00001 0.00019 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00132
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00132 0.00000
|
||
|
60 6PZ -0.00012 0.00049 -0.00535 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00055
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00055 0.00000
|
||
|
63 7PZ -0.00002 -0.00066 -0.00163 0.00000 0.00000
|
||
|
64 8D 0 -0.00001 -0.00019 0.00011 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
66 8D-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 -0.00003 0.00021 -0.00079 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00105
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00105 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O V
|
||
|
Eigenvalues -- -1.11598 -0.62371 -0.47703 -0.47703 0.02936
|
||
|
1 1 Cl 1S 0.07994 0.02331 0.00000 0.00000 0.00960
|
||
|
2 2S -0.29627 -0.08794 0.00000 0.00000 -0.04545
|
||
|
3 3S 0.57430 0.18003 0.00000 0.00000 0.05720
|
||
|
4 4S 0.06456 0.02836 0.00000 0.00000 0.00085
|
||
|
5 5S 0.35623 0.17778 0.00000 0.00000 0.65295
|
||
|
6 6S 0.00975 0.01735 0.00000 0.00000 2.23272
|
||
|
7 7PX 0.00000 0.00000 -0.25642 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.25642 0.00000
|
||
|
9 7PZ 0.03005 -0.21203 0.00000 0.00000 0.02842
|
||
|
10 8PX 0.00000 0.00000 0.54712 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.54712 0.00000
|
||
|
12 8PZ -0.04741 0.42547 0.00000 0.00000 -0.09776
|
||
|
13 9PX 0.00000 0.00000 0.25435 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.25435 0.00000
|
||
|
15 9PZ -0.02343 0.20086 0.00000 0.00000 -0.02582
|
||
|
16 10PX 0.00000 0.00000 0.33459 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.33459 0.00000
|
||
|
18 10PZ -0.01533 0.18612 0.00000 0.00000 -0.77694
|
||
|
19 11PX 0.00000 0.00000 0.01693 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.01693 0.00000
|
||
|
21 11PZ 0.00018 0.00003 0.00000 0.00000 -0.56521
|
||
|
22 12D 0 0.01431 -0.04173 0.00000 0.00000 -0.00224
|
||
|
23 12D+1 0.00000 0.00000 -0.00632 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 -0.00632 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.01316 -0.03940 0.00000 0.00000 0.04711
|
||
|
28 13D+1 0.00000 0.00000 -0.00615 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.00615 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00182 -0.00885 0.00000 0.00000 0.18305
|
||
|
33 14D+1 0.00000 0.00000 -0.00290 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.00290 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00605 0.01276 0.00000 0.00000 -0.00047
|
||
|
38 15F+1 0.00000 0.00000 0.00487 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00487 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00170 0.00061 0.00000 0.00000 -0.03670
|
||
|
45 16F+1 0.00000 0.00000 0.00223 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00223 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.08385 -0.15423 0.00000 0.00000 -0.00314
|
||
|
52 2S 0.09925 -0.25275 0.00000 0.00000 -0.21292
|
||
|
53 3S -0.00474 -0.05988 0.00000 0.00000 -1.72940
|
||
|
54 4S 0.00061 0.00025 0.00000 0.00000 -1.96248
|
||
|
55 5PX 0.00000 0.00000 0.00605 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00605 0.00000
|
||
|
57 5PZ 0.01096 -0.01323 0.00000 0.00000 0.00698
|
||
|
58 6PX 0.00000 0.00000 0.02301 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.02301 0.00000
|
||
|
60 6PZ 0.01456 -0.01559 0.00000 0.00000 -0.08596
|
||
|
61 7PX 0.00000 0.00000 0.01216 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.01216 0.00000
|
||
|
63 7PZ -0.00678 0.01269 0.00000 0.00000 -0.57017
|
||
|
64 8D 0 0.00300 -0.00392 0.00000 0.00000 -0.00258
|
||
|
65 8D+1 0.00000 0.00000 0.00306 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00306 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00056 0.00536 0.00000 0.00000 -0.03100
|
||
|
70 9D+1 0.00000 0.00000 0.00555 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00555 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.10585 0.11551 0.11551 0.14428 0.19215
|
||
|
1 1 Cl 1S -0.00482 0.00000 0.00000 -0.02292 -0.01208
|
||
|
2 2S 0.03709 0.00000 0.00000 0.05496 0.01854
|
||
|
3 3S -0.00717 0.00000 0.00000 -0.25000 -0.16025
|
||
|
4 4S -0.01227 0.00000 0.00000 -0.06178 -0.06164
|
||
|
5 5S -0.56014 0.00000 0.00000 1.48822 0.69674
|
||
|
6 6S -1.31919 0.00000 0.00000 4.66054 5.84729
|
||
|
7 7PX 0.00000 0.06617 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.06617 0.00000 0.00000
|
||
|
9 7PZ 0.04182 0.00000 0.00000 -0.09477 0.06803
|
||
|
10 8PX 0.00000 -0.03374 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.03374 0.00000 0.00000
|
||
|
12 8PZ -0.01608 0.00000 0.00000 0.06900 -0.11690
|
||
|
13 9PX 0.00000 -0.09166 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.09166 0.00000 0.00000
|
||
|
15 9PZ -0.05395 0.00000 0.00000 0.10823 -0.07590
|
||
|
16 10PX 0.00000 -0.49992 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 -0.49992 0.00000 0.00000
|
||
|
18 10PZ 0.07288 0.00000 0.00000 -1.50173 -2.47614
|
||
|
19 11PX 0.00000 1.34839 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 1.34839 0.00000 0.00000
|
||
|
21 11PZ 1.70923 0.00000 0.00000 -0.69102 -1.25673
|
||
|
22 12D 0 0.00456 0.00000 0.00000 0.03678 -0.06248
|
||
|
23 12D+1 0.00000 -0.00445 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 -0.00445 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.05922 0.00000 0.00000 0.17941 0.08544
|
||
|
28 13D+1 0.00000 0.03737 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.03737 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.17104 0.00000 0.00000 0.44482 0.55133
|
||
|
33 14D+1 0.00000 -0.08803 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.08803 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00336 0.00000 0.00000 -0.01205 0.01622
|
||
|
38 15F+1 0.00000 -0.00433 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.00433 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00567 0.00000 0.00000 -0.06789 -0.14538
|
||
|
45 16F+1 0.00000 -0.00158 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.00158 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.03218 0.00000 0.00000 0.09828 -0.06379
|
||
|
52 2S -0.04082 0.00000 0.00000 -0.30998 -0.73524
|
||
|
53 3S 1.74194 0.00000 0.00000 -3.66090 -5.26021
|
||
|
54 4S 0.57332 0.00000 0.00000 -1.94343 -1.45508
|
||
|
55 5PX 0.00000 -0.00528 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 -0.00528 0.00000 0.00000
|
||
|
57 5PZ -0.00330 0.00000 0.00000 -0.00231 0.01092
|
||
|
58 6PX 0.00000 0.03445 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.03445 0.00000 0.00000
|
||
|
60 6PZ 0.05206 0.00000 0.00000 -0.28179 -0.26059
|
||
|
61 7PX 0.00000 -0.18051 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 -0.18051 0.00000 0.00000
|
||
|
63 7PZ 0.36865 0.00000 0.00000 -2.12696 -0.91613
|
||
|
64 8D 0 0.00128 0.00000 0.00000 -0.00983 -0.01085
|
||
|
65 8D+1 0.00000 0.00022 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.03711 0.00000 0.00000 -0.13807 0.03946
|
||
|
70 9D+1 0.00000 0.00600 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00600 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.23936 0.23936 0.34733 0.34978 0.34978
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.01444 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.07889 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.06806 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.02394 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 4.15080 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 1.58264 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.02692 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.02692 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.03421 0.00000 0.00000
|
||
|
10 8PX 0.00000 -0.05946 0.00000 0.00000 0.00000
|
||
|
11 8PY -0.05946 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 -0.62642 0.00000 0.00000
|
||
|
13 9PX 0.00000 -0.03161 0.00000 0.00000 0.00000
|
||
|
14 9PY -0.03161 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00865 0.00000 0.00000
|
||
|
16 10PX 0.00000 -1.14070 0.00000 0.00000 0.00000
|
||
|
17 10PY -1.14070 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 -1.70753 0.00000 0.00000
|
||
|
19 11PX 0.00000 -0.57135 0.00000 0.00000 0.00000
|
||
|
20 11PY -0.57135 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.60192 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.10731 0.00000 0.00000
|
||
|
23 12D+1 0.00000 -0.06628 0.00000 0.00000 0.00000
|
||
|
24 12D-1 -0.06628 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.14326
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.14326 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.24613 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.03257 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.03257 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.06926
|
||
|
31 13D-2 0.00000 0.00000 0.00000 -0.06926 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.80200 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.40655 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.40655 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 1.01592
|
||
|
36 14D-2 0.00000 0.00000 0.00000 1.01592 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.04972 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.03266 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.03266 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00290
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00290 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.04604 0.00000 0.00000
|
||
|
45 16F+1 0.00000 -0.14588 0.00000 0.00000 0.00000
|
||
|
46 16F-1 -0.14588 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.01761
|
||
|
48 16F-2 0.00000 0.00000 0.00000 -0.01761 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 -0.07741 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 -0.71180 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 -3.52360 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 -0.61279 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00909 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00909 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 -0.00274 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.12572 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.12572 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 -0.41668 0.00000 0.00000
|
||
|
61 7PX 0.00000 2.06807 0.00000 0.00000 0.00000
|
||
|
62 7PY 2.06807 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 -3.52222 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 -0.02088 0.00000 0.00000
|
||
|
65 8D+1 0.00000 -0.00533 0.00000 0.00000 0.00000
|
||
|
66 8D-1 -0.00533 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00404
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00404 0.00000
|
||
|
69 9D 0 0.00000 0.00000 -0.47546 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.30753 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.30753 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00897
|
||
|
73 9D-2 0.00000 0.00000 0.00000 -0.00897 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.43027 0.43623 0.43623 0.62203 0.62998
|
||
|
1 1 Cl 1S -0.00697 0.00000 0.00000 0.01191 0.00000
|
||
|
2 2S 0.14351 0.00000 0.00000 -0.05690 0.00000
|
||
|
3 3S 0.16248 0.00000 0.00000 0.08890 0.00000
|
||
|
4 4S 0.04273 0.00000 0.00000 0.06769 0.00000
|
||
|
5 5S -5.53664 0.00000 0.00000 -2.32607 0.00000
|
||
|
6 6S -8.00351 0.00000 0.00000 -0.40596 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.02251 0.00000 0.14386
|
||
|
8 7PY 0.00000 0.02251 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.06334 0.00000 0.00000 0.11240 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.13513 0.00000 -1.06538
|
||
|
11 8PY 0.00000 -0.13513 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.66087 0.00000 0.00000 0.23624 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.01450 0.00000 -0.07759
|
||
|
14 9PY 0.00000 -0.01450 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.02944 0.00000 0.00000 -0.15961 0.00000
|
||
|
16 10PX 0.00000 0.00000 -1.10592 0.00000 2.83219
|
||
|
17 10PY 0.00000 -1.10592 0.00000 0.00000 0.00000
|
||
|
18 10PZ 4.08649 0.00000 0.00000 0.26609 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.72237 0.00000 -0.50882
|
||
|
20 11PY 0.00000 -0.72237 0.00000 0.00000 0.00000
|
||
|
21 11PZ 1.83146 0.00000 0.00000 -0.05440 0.00000
|
||
|
22 12D 0 -0.09178 0.00000 0.00000 -0.01375 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.14223 0.00000 0.00934
|
||
|
24 12D-1 0.00000 0.14223 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.27146 0.00000 0.00000 -0.60493 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.05267 0.00000 -0.31406
|
||
|
29 13D-1 0.00000 0.05267 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -1.31837 0.00000 0.00000 1.46557 0.00000
|
||
|
33 14D+1 0.00000 0.00000 1.86889 0.00000 -0.64893
|
||
|
34 14D-1 0.00000 1.86889 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.03204 0.00000 0.00000 0.07235 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.03160 0.00000 -0.03032
|
||
|
39 15F-1 0.00000 0.03160 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.09502 0.00000 0.00000 -0.02449 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.17317 0.00000 0.23645
|
||
|
46 16F-1 0.00000 -0.17317 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S -0.05248 0.00000 0.00000 -0.12607 0.00000
|
||
|
52 2S 0.47738 0.00000 0.00000 -1.15449 0.00000
|
||
|
53 3S 12.24848 0.00000 0.00000 2.79126 0.00000
|
||
|
54 4S 1.50823 0.00000 0.00000 -0.05256 0.00000
|
||
|
55 5PX 0.00000 0.00000 -0.02253 0.00000 0.03279
|
||
|
56 5PY 0.00000 -0.02253 0.00000 0.00000 0.00000
|
||
|
57 5PZ -0.04515 0.00000 0.00000 -0.02951 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.13415 0.00000 -0.33743
|
||
|
59 6PY 0.00000 0.13415 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.59809 0.00000 0.00000 0.73756 0.00000
|
||
|
61 7PX 0.00000 0.00000 2.31237 0.00000 -1.22649
|
||
|
62 7PY 0.00000 2.31237 0.00000 0.00000 0.00000
|
||
|
63 7PZ 4.23793 0.00000 0.00000 1.49486 0.00000
|
||
|
64 8D 0 0.02177 0.00000 0.00000 0.04233 0.00000
|
||
|
65 8D+1 0.00000 0.00000 -0.01955 0.00000 0.00612
|
||
|
66 8D-1 0.00000 -0.01955 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.35423 0.00000 0.00000 0.30645 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.34755 0.00000 -0.58102
|
||
|
71 9D-1 0.00000 0.34755 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.62998 0.66761 0.85446 0.85446 0.86079
|
||
|
1 1 Cl 1S 0.00000 -0.02522 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.16266 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.06807 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.10393 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -3.54460 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 -6.72916 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.00194 0.00000 0.00000
|
||
|
8 7PY 0.14386 0.00000 0.00000 -0.00194 0.00000
|
||
|
9 7PZ 0.00000 0.11043 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.43909 0.00000 0.00000
|
||
|
11 8PY -1.06538 0.00000 0.00000 -0.43909 0.00000
|
||
|
12 8PZ 0.00000 -0.73612 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.05066 0.00000 0.00000
|
||
|
14 9PY -0.07759 0.00000 0.00000 0.05066 0.00000
|
||
|
15 9PZ 0.00000 -0.09446 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.11452 0.00000 0.00000
|
||
|
17 10PY 2.83219 0.00000 0.00000 -0.11452 0.00000
|
||
|
18 10PZ 0.00000 6.76436 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.15899 0.00000 0.00000
|
||
|
20 11PY -0.50882 0.00000 0.00000 -0.15899 0.00000
|
||
|
21 11PZ 0.00000 0.64839 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.02071 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.07053 0.00000 0.00000
|
||
|
24 12D-1 0.00934 0.00000 0.00000 0.07053 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.08147
|
||
|
27 13D 0 0.00000 -0.66220 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.91249 0.00000 0.00000
|
||
|
29 13D-1 -0.31406 0.00000 0.00000 0.91249 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.38094
|
||
|
32 14D 0 0.00000 -1.92575 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.63372 0.00000 0.00000
|
||
|
34 14D-1 -0.64893 0.00000 0.00000 -0.63372 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.85538
|
||
|
37 15F 0 0.00000 -0.02980 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.02990 0.00000 0.00000
|
||
|
39 15F-1 -0.03032 0.00000 0.00000 0.02990 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.00948
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.51262 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.30834 0.00000 0.00000
|
||
|
46 16F-1 0.23645 0.00000 0.00000 -0.30834 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.00183
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 -0.06628 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 2.55017 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 9.08848 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 1.01754 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.02464 0.00000 0.00000
|
||
|
56 5PY 0.03279 0.00000 0.00000 0.02464 0.00000
|
||
|
57 5PZ 0.00000 -0.00632 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 -0.41481 0.00000 0.00000
|
||
|
59 6PY -0.33743 0.00000 0.00000 -0.41481 0.00000
|
||
|
60 6PZ 0.00000 0.85405 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.56530 0.00000 0.00000
|
||
|
62 7PY -1.22649 0.00000 0.00000 0.56530 0.00000
|
||
|
63 7PZ 0.00000 1.99510 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.03630 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 -0.00992 0.00000 0.00000
|
||
|
66 8D-1 0.00612 0.00000 0.00000 -0.00992 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 -0.06146
|
||
|
69 9D 0 0.00000 -0.32004 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.80151 0.00000 0.00000
|
||
|
71 9D-1 -0.58102 0.00000 0.00000 0.80151 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 1.09186
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.86079 0.91859 0.93467 0.93467 0.96787
|
||
|
1 1 Cl 1S 0.00000 -0.00875 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.10850 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.04276 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.08696 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 5.56458 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 1.16393 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00083
|
||
|
9 7PZ 0.00000 -0.09976 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.60579
|
||
|
12 8PZ 0.00000 -0.98903 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.06382
|
||
|
15 9PZ 0.00000 0.19326 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -1.77531
|
||
|
18 10PZ 0.00000 -1.62345 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.45024
|
||
|
21 11PZ 0.00000 0.27707 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.13074 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.22527
|
||
|
25 12D+2 0.08147 0.00000 0.00000 0.19123 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.19123 0.00000 0.00000
|
||
|
27 13D 0 0.00000 1.05728 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.28290
|
||
|
30 13D+2 0.38094 0.00000 0.00000 1.12070 0.00000
|
||
|
31 13D-2 0.00000 0.00000 1.12070 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.76225 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 1.84192
|
||
|
35 14D+2 -0.85538 0.00000 0.00000 -0.63783 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.63783 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.09195 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.06202
|
||
|
40 15F+2 -0.00948 0.00000 0.00000 -0.01529 0.00000
|
||
|
41 15F-2 0.00000 0.00000 -0.01529 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.10002 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.50982
|
||
|
47 16F+2 -0.00183 0.00000 0.00000 0.06250 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.06250 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.09273 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 -1.23050 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 -4.31814 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 -0.35611 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 -0.03182
|
||
|
57 5PZ 0.00000 0.02328 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.48350
|
||
|
60 6PZ 0.00000 -0.78750 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 2.34873
|
||
|
63 7PZ 0.00000 -3.31215 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 -0.03384 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02881
|
||
|
67 8D+2 -0.06146 0.00000 0.00000 0.03031 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.03031 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -1.64660 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 1.58136
|
||
|
72 9D+2 1.09186 0.00000 0.00000 -0.44919 0.00000
|
||
|
73 9D-2 0.00000 0.00000 -0.44919 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.96787 1.08797 1.18880 1.18880 1.29269
|
||
|
1 1 Cl 1S 0.00000 0.03853 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.06905 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.76234 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.19842 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -8.43711 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 -5.63235 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00083 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.02853
|
||
|
9 7PZ 0.00000 0.12277 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.60579 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.51731
|
||
|
12 8PZ 0.00000 0.97733 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.06382 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01539
|
||
|
15 9PZ 0.00000 -0.26510 0.00000 0.00000 0.00000
|
||
|
16 10PX -1.77531 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.45029
|
||
|
18 10PZ 0.00000 4.80731 0.00000 0.00000 0.00000
|
||
|
19 11PX -0.45024 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.07620
|
||
|
21 11PZ 0.00000 1.08891 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.20602 0.00000 0.00000 0.00000
|
||
|
23 12D+1 -0.22527 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.05173
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.17731 0.00000 0.00000 0.00000
|
||
|
28 13D+1 -0.28290 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.78521
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -1.58326 0.00000 0.00000 0.00000
|
||
|
33 14D+1 1.84192 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.23866
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.02146 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.06202 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.11908
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.18799 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.18799 0.00000
|
||
|
44 16F 0 0.00000 0.35788 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.50982 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.80275
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 1.12128 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 1.12128 0.00000
|
||
|
51 2 H 1S 0.00000 -0.07946 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 1.26776 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 11.63829 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.85656 0.00000 0.00000 0.00000
|
||
|
55 5PX -0.03182 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 -0.02842
|
||
|
57 5PZ 0.00000 -0.04001 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.48350 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.35843
|
||
|
60 6PZ 0.00000 1.57227 0.00000 0.00000 0.00000
|
||
|
61 7PX 2.34873 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.26048
|
||
|
63 7PZ 0.00000 4.01972 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.03265 0.00000 0.00000 0.00000
|
||
|
65 8D+1 -0.02881 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 -0.04312
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 1.21975 0.00000 0.00000 0.00000
|
||
|
70 9D+1 1.58136 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 1.08016
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.29269 1.30114 1.37352 1.37352 1.75649
|
||
|
1 1 Cl 1S 0.00000 0.06605 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.21412 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 1.48145 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.27339 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -4.93115 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 -2.25277 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.02853 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.09765
|
||
|
9 7PZ 0.00000 0.02345 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.51731 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.59780
|
||
|
12 8PZ 0.00000 0.09526 0.00000 0.00000 0.00000
|
||
|
13 9PX -0.01539 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.17307
|
||
|
15 9PZ 0.00000 -0.05863 0.00000 0.00000 0.00000
|
||
|
16 10PX -0.45029 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -2.53019
|
||
|
18 10PZ 0.00000 2.69070 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.07620 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.02543
|
||
|
21 11PZ 0.00000 0.34881 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -0.02620 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.05173 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.14231
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.01350 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -0.01350 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.37423 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.78521 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 1.35482
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -0.12893 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -0.12893 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.28416 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -0.23866 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 1.39712
|
||
|
35 14D+2 0.00000 0.00000 0.00000 -0.38708 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.38708 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.19918 0.00000 0.00000 0.00000
|
||
|
38 15F+1 -0.11908 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.17541
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.20108 0.00000
|
||
|
41 15F-2 0.00000 0.00000 -0.20108 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -0.95187 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.80275 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -1.70912
|
||
|
47 16F+2 0.00000 0.00000 0.00000 1.41412 0.00000
|
||
|
48 16F-2 0.00000 0.00000 1.41412 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.02102 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.11672 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 5.63675 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.23045 0.00000 0.00000 0.00000
|
||
|
55 5PX -0.02842 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 -0.10851
|
||
|
57 5PZ 0.00000 -0.01374 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.35843 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 2.85073
|
||
|
60 6PZ 0.00000 0.75208 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.26048 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 1.69152
|
||
|
63 7PZ 0.00000 1.76560 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.10846 0.00000 0.00000 0.00000
|
||
|
65 8D+1 -0.04312 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.02092
|
||
|
67 8D+2 0.00000 0.00000 0.00000 -0.01780 0.00000
|
||
|
68 8D-2 0.00000 0.00000 -0.01780 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.42290 0.00000 0.00000 0.00000
|
||
|
70 9D+1 1.08016 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 1.73489
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.97425 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.97425 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.75649 1.77147 1.85611 2.50484 2.51473
|
||
|
1 1 Cl 1S 0.00000 -0.11175 0.03718 0.00854 0.00000
|
||
|
2 2S 0.00000 -0.41408 0.01364 -0.01722 0.00000
|
||
|
3 3S 0.00000 -2.73707 0.61570 0.19315 0.00000
|
||
|
4 4S 0.00000 -0.88089 -0.17735 0.32518 0.00000
|
||
|
5 5S 0.00000 11.86007 10.31711 -2.85653 0.00000
|
||
|
6 6S 0.00000 6.03212 3.44680 -0.25877 0.00000
|
||
|
7 7PX 0.09765 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.04935 0.07873 -0.14077 0.00000
|
||
|
10 8PX -0.59780 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -1.13543 -3.78973 0.50553 0.00000
|
||
|
13 9PX -0.17307 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.02780 -0.01201 0.34447 0.00000
|
||
|
16 10PX -2.53019 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -9.40574 -4.74582 2.02276 0.00000
|
||
|
19 11PX -0.02543 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 -0.73815 -0.37232 -0.33812 0.00000
|
||
|
22 12D 0 0.00000 0.10366 -0.07428 1.15503 0.00000
|
||
|
23 12D+1 0.14231 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -1.31144
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 2.02733 2.82861 -2.12599 0.00000
|
||
|
28 13D+1 1.35482 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 1.37096
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 3.15575 0.36259 0.09146 0.00000
|
||
|
33 14D+1 1.39712 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.54361
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00162 -0.02547 0.33065 0.00000
|
||
|
38 15F+1 0.17541 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.01514
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -1.92335 -0.79999 0.20146 0.00000
|
||
|
45 16F+1 -1.70912 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.02998
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.10638 -0.28613 -0.53138 0.00000
|
||
|
52 2S 0.00000 -7.73703 -5.55497 3.33712 0.00000
|
||
|
53 3S 0.00000 -11.23833 -9.20670 0.82055 0.00000
|
||
|
54 4S 0.00000 -0.74147 -0.44615 0.03652 0.00000
|
||
|
55 5PX -0.10851 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 -0.00227 0.13390 0.17999 0.00000
|
||
|
58 6PX 2.85073 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 -2.23569 -4.80065 0.88625 0.00000
|
||
|
61 7PX 1.69152 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 -2.51607 -3.47205 0.51273 0.00000
|
||
|
64 8D 0 0.00000 -0.15012 -0.13193 0.13017 0.00000
|
||
|
65 8D+1 0.02092 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.01098
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.73500 -1.55595 -0.12773 0.00000
|
||
|
70 9D+1 1.73489 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 -0.07025
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.51473 2.56064 2.56064 2.83398 2.83398
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.27929 0.00000 0.56252
|
||
|
8 7PY 0.00000 0.27929 0.00000 0.56252 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.75938 0.00000 2.37294
|
||
|
11 8PY 0.00000 0.75938 0.00000 2.37294 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.82607 0.00000 -1.79466
|
||
|
14 9PY 0.00000 -0.82607 0.00000 -1.79466 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.54223 0.00000 -0.13012
|
||
|
17 10PY 0.00000 -0.54223 0.00000 -0.13012 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.23790 0.00000 0.24321
|
||
|
20 11PY 0.00000 0.23790 0.00000 0.24321 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -1.18377 0.00000 0.53787
|
||
|
24 12D-1 0.00000 -1.18377 0.00000 0.53787 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 -1.31144 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 1.55892 0.00000 -1.27274
|
||
|
29 13D-1 0.00000 1.55892 0.00000 -1.27274 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 1.37096 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.58851 0.00000 -0.11831
|
||
|
34 14D-1 0.00000 -0.58851 0.00000 -0.11831 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 -0.54361 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.11056 0.00000 -0.42435
|
||
|
39 15F-1 0.00000 0.11056 0.00000 -0.42435 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 -0.01514 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.28754 0.00000 0.82819
|
||
|
46 16F-1 0.00000 -0.28754 0.00000 0.82819 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 -0.02998 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.05250 0.00000 -0.13876
|
||
|
56 5PY 0.00000 0.05250 0.00000 -0.13876 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.47115 0.00000 -1.08991
|
||
|
59 6PY 0.00000 0.47115 0.00000 -1.08991 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 -0.18430 0.00000 -0.46458
|
||
|
62 7PY 0.00000 -0.18430 0.00000 -0.46458 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.12142 0.00000 -0.09557
|
||
|
66 8D-1 0.00000 0.12142 0.00000 -0.09557 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.01098 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.13346 0.00000 -0.76133
|
||
|
71 9D-1 0.00000 0.13346 0.00000 -0.76133 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 -0.07025 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.91281 3.02510 3.02510 3.05656 3.05656
|
||
|
1 1 Cl 1S 0.02263 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00210 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.46008 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.20626 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 3.20835 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 1.20331 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.16997 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.16997 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.11624 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.81753 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.81753 0.00000 0.00000 0.00000
|
||
|
12 8PZ -0.68857 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.53818 0.00000 0.00000
|
||
|
14 9PY 0.00000 -0.53818 0.00000 0.00000 0.00000
|
||
|
15 9PZ -0.41994 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00984 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00984 0.00000 0.00000 0.00000
|
||
|
18 10PZ -1.14521 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.03009 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.03009 0.00000 0.00000 0.00000
|
||
|
21 11PZ -0.07386 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.56069 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.37816 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.37816 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.29795 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.70426 0.00000 0.00000
|
||
|
29 13D-1 0.00000 -0.70426 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.09244 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.17475 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.17475 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.76364 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 1.18864 0.00000 0.00000
|
||
|
39 15F-1 0.00000 1.18864 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 1.37636
|
||
|
43 15F-3 0.00000 0.00000 0.00000 1.37636 0.00000
|
||
|
44 16F 0 0.81619 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.63258 0.00000 0.00000
|
||
|
46 16F-1 0.00000 -0.63258 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.82002
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.82002 0.00000
|
||
|
51 2 H 1S 1.11727 0.00000 0.00000 0.00000 0.00000
|
||
|
52 2S -1.63660 0.00000 0.00000 0.00000 0.00000
|
||
|
53 3S -3.17122 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4S -0.26502 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.21700 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.21700 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.09950 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 -0.52766 0.00000 0.00000
|
||
|
59 6PY 0.00000 -0.52766 0.00000 0.00000 0.00000
|
||
|
60 6PZ -1.56723 0.00000 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.01927 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.01927 0.00000 0.00000 0.00000
|
||
|
63 7PZ -1.71618 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.16626 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.16940 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.16940 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 -0.95271 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 -0.54297 0.00000 0.00000
|
||
|
71 9D-1 0.00000 -0.54297 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.06269 3.06269 3.29616 3.61642 3.90552
|
||
|
1 1 Cl 1S 0.00000 0.00000 -0.01601 -0.00564 0.00000
|
||
|
2 2S 0.00000 0.00000 0.10750 -0.43669 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.18784 -0.80488 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.25627 -0.20898 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.05300 14.37534 0.00000
|
||
|
6 6S 0.00000 0.00000 0.22290 3.20428 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.11890 -0.79056 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 1.21462 -7.70360 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 -0.37913 2.76525 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 -0.60023 -6.37726 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.03897 -0.31261 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.04922 -0.32579 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 -0.03922 0.00000 0.00000 0.03564
|
||
|
26 12D-2 -0.03922 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 -0.54625 4.36755 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.09657 0.00000 0.00000 -0.09805
|
||
|
31 13D-2 0.09657 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.66593 1.42484 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.05710 0.00000 0.00000 0.23205
|
||
|
36 14D-2 0.05710 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 1.26944 -0.30779 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 1.36102 0.00000 0.00000 0.46308
|
||
|
41 15F-2 1.36102 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 -0.84160 -1.52834 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 -0.99012 0.00000 0.00000 -0.31114
|
||
|
48 16F-2 -0.99012 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.81751 0.67679 0.00000
|
||
|
52 2S 0.00000 0.00000 -0.78183 -11.44265 0.00000
|
||
|
53 3S 0.00000 0.00000 0.90501 -8.96038 0.00000
|
||
|
54 4S 0.00000 0.00000 -0.08122 -0.41100 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 -0.28886 -0.11619 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 1.07366 -5.77508 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.49853 -3.19413 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.35880 -0.21383 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 -0.25191 0.00000 0.00000 1.09511
|
||
|
68 8D-2 -0.25191 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.22103 -0.87902 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 -0.17294 0.00000 0.00000 -0.55781
|
||
|
73 9D-2 -0.17294 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.90552 4.38480 4.38480 4.48230 4.48230
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.08455 0.01027 0.00000
|
||
|
8 7PY 0.00000 -0.08455 0.00000 0.00000 0.01027
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.90210 0.00197 0.00000
|
||
|
11 8PY 0.00000 -0.90210 0.00000 0.00000 0.00197
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.34885 0.02034 0.00000
|
||
|
14 9PY 0.00000 0.34885 0.00000 0.00000 0.02034
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.63671 1.04175 0.00000
|
||
|
17 10PY 0.00000 -0.63671 0.00000 0.00000 1.04175
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.05903 0.04912 0.00000
|
||
|
20 11PY 0.00000 0.05903 0.00000 0.00000 0.04912
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -0.05890 0.15590 0.00000
|
||
|
24 12D-1 0.00000 -0.05890 0.00000 0.00000 0.15590
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.03564 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 1.02044 -0.04199 0.00000
|
||
|
29 13D-1 0.00000 1.02044 0.00000 0.00000 -0.04199
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 -0.09805 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.32416 -0.72064 0.00000
|
||
|
34 14D-1 0.00000 0.32416 0.00000 0.00000 -0.72064
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.23205 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.14165 -0.86607 0.00000
|
||
|
39 15F-1 0.00000 -0.14165 0.00000 0.00000 -0.86607
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.46308 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.62879 0.62239 0.00000
|
||
|
46 16F-1 0.00000 -0.62879 0.00000 0.00000 0.62239
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 -0.31114 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 -1.11392 0.89786 0.00000
|
||
|
56 5PY 0.00000 -1.11392 0.00000 0.00000 0.89786
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 2.07387 -0.94853 0.00000
|
||
|
59 6PY 0.00000 2.07387 0.00000 0.00000 -0.94853
|
||
|
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.19402 -0.79839 0.00000
|
||
|
62 7PY 0.00000 0.19402 0.00000 0.00000 -0.79839
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.88156 0.95403 0.00000
|
||
|
66 8D-1 0.00000 0.88156 0.00000 0.00000 0.95403
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 1.09511 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.51714 -0.76156 0.00000
|
||
|
71 9D-1 0.00000 0.51714 0.00000 0.00000 -0.76156
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 -0.55781 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73
|
||
|
V V V
|
||
|
Eigenvalues -- 4.74695 5.12132 7.46346
|
||
|
1 1 Cl 1S -0.01421 0.00363 0.14251
|
||
|
2 2S -0.60324 -1.12523 3.72807
|
||
|
3 3S -1.10052 -1.33729 7.13000
|
||
|
4 4S 0.53648 1.04148 -4.67440
|
||
|
5 5S -1.91096 10.65805 1.52841
|
||
|
6 6S -1.36706 3.43327 -0.99375
|
||
|
7 7PX 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.04720 -0.07172 -0.29348
|
||
|
10 8PX 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.55711 -3.98098 -6.11402
|
||
|
13 9PX 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.07237 0.30646 1.11177
|
||
|
16 10PX 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.99518 -5.68586 0.78250
|
||
|
19 11PX 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.24163 -0.43778 0.31982
|
||
|
22 12D 0 0.13635 0.54517 0.46604
|
||
|
23 12D+1 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.01578 2.23765 2.55552
|
||
|
28 13D+1 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.13534 1.50068 -0.91016
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.64808 -0.30742 -0.89246
|
||
|
38 15F+1 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.15362 -0.75242 0.06334
|
||
|
45 16F+1 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S -0.53901 0.90636 0.51072
|
||
|
52 2S 0.80834 -7.96155 -6.08166
|
||
|
53 3S 3.00998 -8.12583 0.70245
|
||
|
54 4S 0.20771 -0.42138 0.09013
|
||
|
55 5PX 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000
|
||
|
57 5PZ -1.53163 0.11619 -0.29636
|
||
|
58 6PX 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000
|
||
|
60 6PZ 1.90774 -4.43648 -4.81652
|
||
|
61 7PX 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000
|
||
|
63 7PZ 1.06469 -2.41629 -0.54367
|
||
|
64 8D 0 -0.09721 -1.48070 -1.14041
|
||
|
65 8D+1 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.78149 -0.22587 -1.33381
|
||
|
70 9D+1 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08508
|
||
|
2 2S -0.29882 1.05233
|
||
|
3 3S 0.05274 -0.19427 0.36230
|
||
|
4 4S -0.01710 0.05655 0.04151 0.01136
|
||
|
5 5S 0.03147 -0.11700 0.23655 0.02836 0.15864
|
||
|
6 6S 0.00098 -0.00372 0.00872 0.00118 0.00657
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.00277 0.01133 -0.02080 -0.00614 -0.01621
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00563 -0.02228 0.04936 0.00912 0.05862
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00318 -0.01171 0.02272 0.00396 0.02804
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00346 -0.01304 0.02471 0.00419 0.02759
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00008 -0.00026 0.00011 0.00000 0.00006
|
||
|
22 12D 0 -0.00001 0.00009 0.00070 -0.00020 -0.00233
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00044 -0.00123 0.00047 -0.00034 -0.00227
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00050 0.00180 -0.00264 -0.00033 -0.00221
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00016 0.00053 -0.00118 -0.00004 0.00012
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00018 0.00061 -0.00087 -0.00008 -0.00052
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00302 -0.01098 0.02039 0.00106 0.00245
|
||
|
52 2S 0.00166 -0.00647 0.01149 -0.00068 -0.00969
|
||
|
53 3S -0.00110 0.00430 -0.01348 -0.00219 -0.01239
|
||
|
54 4S 0.00007 -0.00025 0.00039 0.00004 0.00026
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00056 -0.00207 0.00391 0.00033 0.00155
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00055 -0.00249 0.00555 0.00055 0.00236
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ -0.00008 0.00024 -0.00160 -0.00013 -0.00018
|
||
|
64 8D 0 0.00019 -0.00073 0.00102 0.00007 0.00037
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00008 -0.00043 0.00129 0.00021 0.00114
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00040
|
||
|
7 7PX 0.00000 1.01309
|
||
|
8 7PY 0.00000 0.00000 1.01309
|
||
|
9 7PZ -0.00276 0.00000 0.00000 0.99039
|
||
|
10 8PX 0.00000 -0.14639 0.00000 0.00000 0.29938
|
||
|
11 8PY 0.00000 0.00000 -0.14639 0.00000 0.00000
|
||
|
12 8PZ 0.00691 0.00000 0.00000 -0.10360 0.00000
|
||
|
13 9PX 0.00000 -0.00901 0.00000 0.00000 0.13880
|
||
|
14 9PY 0.00000 0.00000 -0.00901 0.00000 0.00000
|
||
|
15 9PZ 0.00330 0.00000 0.00000 0.01652 0.00000
|
||
|
16 10PX 0.00000 -0.08447 0.00000 0.00000 0.18305
|
||
|
17 10PY 0.00000 0.00000 -0.08447 0.00000 0.00000
|
||
|
18 10PZ 0.00308 0.00000 0.00000 -0.04237 0.00000
|
||
|
19 11PX 0.00000 -0.00493 0.00000 0.00000 0.00927
|
||
|
20 11PY 0.00000 0.00000 -0.00493 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00030 0.00000
|
||
|
22 12D 0 -0.00058 0.00000 0.00000 0.00825 0.00000
|
||
|
23 12D+1 0.00000 0.00096 0.00000 0.00000 -0.00345
|
||
|
24 12D-1 0.00000 0.00000 0.00096 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00055 0.00000 0.00000 0.01299 0.00000
|
||
|
28 13D+1 0.00000 0.00278 0.00000 0.00000 -0.00337
|
||
|
29 13D-1 0.00000 0.00000 0.00278 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00017 0.00000 0.00000 0.00273 0.00000
|
||
|
33 14D+1 0.00000 0.00099 0.00000 0.00000 -0.00159
|
||
|
34 14D-1 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00016 0.00000 0.00000 -0.00250 0.00000
|
||
|
38 15F+1 0.00000 -0.00098 0.00000 0.00000 0.00266
|
||
|
39 15F-1 0.00000 0.00000 -0.00098 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00001 0.00000 0.00000 -0.00214 0.00000
|
||
|
45 16F+1 0.00000 -0.00127 0.00000 0.00000 0.00122
|
||
|
46 16F-1 0.00000 0.00000 -0.00127 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S -0.00186 0.00000 0.00000 0.03509 0.00000
|
||
|
52 2S -0.00342 0.00000 0.00000 0.04620 0.00000
|
||
|
53 3S -0.00109 0.00000 0.00000 0.00836 0.00000
|
||
|
54 4S 0.00001 0.00000 0.00000 -0.00006 0.00000
|
||
|
55 5PX 0.00000 -0.00168 0.00000 0.00000 0.00331
|
||
|
56 5PY 0.00000 0.00000 -0.00168 0.00000 0.00000
|
||
|
57 5PZ -0.00012 0.00000 0.00000 0.00332 0.00000
|
||
|
58 6PX 0.00000 -0.00461 0.00000 0.00000 0.01258
|
||
|
59 6PY 0.00000 0.00000 -0.00461 0.00000 0.00000
|
||
|
60 6PZ -0.00013 0.00000 0.00000 -0.00146 0.00000
|
||
|
61 7PX 0.00000 -0.00259 0.00000 0.00000 0.00665
|
||
|
62 7PY 0.00000 0.00000 -0.00259 0.00000 0.00000
|
||
|
63 7PZ 0.00015 0.00000 0.00000 -0.00447 0.00000
|
||
|
64 8D 0 -0.00004 0.00000 0.00000 0.00103 0.00000
|
||
|
65 8D+1 0.00000 -0.00081 0.00000 0.00000 0.00167
|
||
|
66 8D-1 0.00000 0.00000 -0.00081 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00010 0.00000 0.00000 -0.00188 0.00000
|
||
|
70 9D+1 0.00000 -0.00040 0.00000 0.00000 0.00303
|
||
|
71 9D-1 0.00000 0.00000 -0.00040 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.29938
|
||
|
12 8PZ 0.00000 0.18342
|
||
|
13 9PX 0.00000 0.00000 0.06803
|
||
|
14 9PY 0.13880 0.00000 0.00000 0.06803
|
||
|
15 9PZ 0.00000 0.08581 0.00000 0.00000 0.04468
|
||
|
16 10PX 0.00000 0.00000 0.08518 0.00000 0.00000
|
||
|
17 10PY 0.18305 0.00000 0.00000 0.08518 0.00000
|
||
|
18 10PZ 0.00000 0.07994 0.00000 0.00000 0.03759
|
||
|
19 11PX 0.00000 0.00000 0.00427 0.00000 0.00000
|
||
|
20 11PY 0.00927 0.00000 0.00000 0.00427 0.00000
|
||
|
21 11PZ 0.00000 0.00001 0.00000 0.00000 -0.00002
|
||
|
22 12D 0 0.00000 -0.01842 0.00000 0.00000 -0.00878
|
||
|
23 12D+1 0.00000 0.00000 -0.00165 0.00000 0.00000
|
||
|
24 12D-1 -0.00345 0.00000 0.00000 -0.00165 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.01744 0.00000 0.00000 -0.00795
|
||
|
28 13D+1 0.00000 0.00000 -0.00149 0.00000 0.00000
|
||
|
29 13D-1 -0.00337 0.00000 0.00000 -0.00149 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.00369 0.00000 0.00000 -0.00168
|
||
|
33 14D+1 0.00000 0.00000 -0.00072 0.00000 0.00000
|
||
|
34 14D-1 -0.00159 0.00000 0.00000 -0.00072 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00571 0.00000 0.00000 0.00273
|
||
|
38 15F+1 0.00000 0.00000 0.00125 0.00000 0.00000
|
||
|
39 15F-1 0.00266 0.00000 0.00000 0.00125 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00036 0.00000 0.00000 0.00004
|
||
|
45 16F+1 0.00000 0.00000 0.00053 0.00000 0.00000
|
||
|
46 16F-1 0.00122 0.00000 0.00000 0.00053 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 -0.06959 0.00000 0.00000 -0.03295
|
||
|
52 2S 0.00000 -0.11211 0.00000 0.00000 -0.05375
|
||
|
53 3S 0.00000 -0.02520 0.00000 0.00000 -0.01218
|
||
|
54 4S 0.00000 0.00008 0.00000 0.00000 0.00003
|
||
|
55 5PX 0.00000 0.00000 0.00153 0.00000 0.00000
|
||
|
56 5PY 0.00331 0.00000 0.00000 0.00153 0.00000
|
||
|
57 5PZ 0.00000 -0.00615 0.00000 0.00000 -0.00290
|
||
|
58 6PX 0.00000 0.00000 0.00593 0.00000 0.00000
|
||
|
59 6PY 0.01258 0.00000 0.00000 0.00593 0.00000
|
||
|
60 6PZ 0.00000 -0.00726 0.00000 0.00000 -0.00380
|
||
|
61 7PX 0.00000 0.00000 0.00313 0.00000 0.00000
|
||
|
62 7PY 0.00665 0.00000 0.00000 0.00313 0.00000
|
||
|
63 7PZ 0.00000 0.00574 0.00000 0.00000 0.00261
|
||
|
64 8D 0 0.00000 -0.00181 0.00000 0.00000 -0.00085
|
||
|
65 8D+1 0.00000 0.00000 0.00078 0.00000 0.00000
|
||
|
66 8D-1 0.00167 0.00000 0.00000 0.00078 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00226 0.00000 0.00000 0.00101
|
||
|
70 9D+1 0.00000 0.00000 0.00147 0.00000 0.00000
|
||
|
71 9D-1 0.00303 0.00000 0.00000 0.00147 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.11195
|
||
|
17 10PY 0.00000 0.11195
|
||
|
18 10PZ 0.00000 0.00000 0.03488
|
||
|
19 11PX 0.00566 0.00000 0.00000 0.00029
|
||
|
20 11PY 0.00000 0.00566 0.00000 0.00000 0.00029
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.00798 0.00000 0.00000
|
||
|
23 12D+1 -0.00212 0.00000 0.00000 -0.00011 0.00000
|
||
|
24 12D-1 0.00000 -0.00212 0.00000 0.00000 -0.00011
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 -0.00754 0.00000 0.00000
|
||
|
28 13D+1 -0.00206 0.00000 0.00000 -0.00010 0.00000
|
||
|
29 13D-1 0.00000 -0.00206 0.00000 0.00000 -0.00010
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.00162 0.00000 0.00000
|
||
|
33 14D+1 -0.00097 0.00000 0.00000 -0.00005 0.00000
|
||
|
34 14D-1 0.00000 -0.00097 0.00000 0.00000 -0.00005
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00247 0.00000 0.00000
|
||
|
38 15F+1 0.00163 0.00000 0.00000 0.00008 0.00000
|
||
|
39 15F-1 0.00000 0.00163 0.00000 0.00000 0.00008
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
45 16F+1 0.00074 0.00000 0.00000 0.00004 0.00000
|
||
|
46 16F-1 0.00000 0.00074 0.00000 0.00000 0.00004
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 -0.02999 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 -0.04854 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 -0.01106 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
55 5PX 0.00202 0.00000 0.00000 0.00010 0.00000
|
||
|
56 5PY 0.00000 0.00202 0.00000 0.00000 0.00010
|
||
|
57 5PZ 0.00000 0.00000 -0.00263 0.00000 0.00000
|
||
|
58 6PX 0.00770 0.00000 0.00000 0.00039 0.00000
|
||
|
59 6PY 0.00000 0.00770 0.00000 0.00000 0.00039
|
||
|
60 6PZ 0.00000 0.00000 -0.00311 0.00000 0.00000
|
||
|
61 7PX 0.00407 0.00000 0.00000 0.00021 0.00000
|
||
|
62 7PY 0.00000 0.00407 0.00000 0.00000 0.00021
|
||
|
63 7PZ 0.00000 0.00000 0.00247 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 -0.00078 0.00000 0.00000
|
||
|
65 8D+1 0.00102 0.00000 0.00000 0.00005 0.00000
|
||
|
66 8D-1 0.00000 0.00102 0.00000 0.00000 0.00005
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
70 9D+1 0.00186 0.00000 0.00000 0.00009 0.00000
|
||
|
71 9D-1 0.00000 0.00186 0.00000 0.00000 0.00009
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00000
|
||
|
22 12D 0 0.00000 0.00195
|
||
|
23 12D+1 0.00000 0.00000 0.00004
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00004
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00183 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00034 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00062 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00001 0.00764 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00001 0.01198 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00243 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
57 5PZ 0.00000 0.00071 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
60 6PZ 0.00000 0.00087 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
63 7PZ 0.00000 -0.00063 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00021 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00175
|
||
|
28 13D+1 0.00000 0.00000 0.00004
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00004
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00033 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00058 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -0.00006 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00718 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.01122 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00228 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
57 5PZ 0.00000 0.00067 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
60 6PZ 0.00000 0.00078 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
63 7PZ 0.00000 -0.00060 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00019 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00008
|
||
|
33 14D+1 0.00000 0.00000 0.00001
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00001
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00121 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00205 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00053 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
57 5PZ 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
60 6PZ 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
63 7PZ 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00020
|
||
|
38 15F+1 0.00000 0.00000 0.00002
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00002
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 -0.00248 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 -0.00383 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 -0.00074 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
57 5PZ 0.00000 -0.00024 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
60 6PZ 0.00000 -0.00029 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
63 7PZ 0.00000 0.00020 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.00000 -0.00024 0.00000
|
||
|
52 2S 0.00000 0.00000 0.00000 -0.00030 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00001
|
||
|
47 16F+2 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 2 H 1S 0.03082
|
||
|
52 2S 0.04730 0.07385
|
||
|
53 3S 0.00884 0.01471 0.00363
|
||
|
54 4S 0.00001 0.00000 -0.00002 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00296 0.00443 0.00074 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00363 0.00544 0.00089 0.00001 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ -0.00253 -0.00386 -0.00072 0.00000 0.00000
|
||
|
64 8D 0 0.00086 0.00129 0.00022 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 -0.00078 -0.00129 -0.00032 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00004
|
||
|
57 5PZ 0.00000 0.00030
|
||
|
58 6PX 0.00000 0.00000 0.00053
|
||
|
59 6PY 0.00014 0.00000 0.00000 0.00053
|
||
|
60 6PZ 0.00000 0.00036 0.00000 0.00000 0.00048
|
||
|
61 7PX 0.00000 0.00000 0.00028 0.00000 0.00000
|
||
|
62 7PY 0.00007 0.00000 0.00000 0.00028 0.00000
|
||
|
63 7PZ 0.00000 -0.00024 0.00000 0.00000 -0.00029
|
||
|
64 8D 0 0.00000 0.00008 0.00000 0.00000 0.00010
|
||
|
65 8D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
66 8D-1 0.00002 0.00000 0.00000 0.00007 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.00006 0.00000 0.00000 -0.00007
|
||
|
70 9D+1 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
71 9D-1 0.00003 0.00000 0.00000 0.00013 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 7PX 0.00015
|
||
|
62 7PY 0.00000 0.00015
|
||
|
63 7PZ 0.00000 0.00000 0.00021
|
||
|
64 8D 0 0.00000 0.00000 -0.00007 0.00002
|
||
|
65 8D+1 0.00004 0.00000 0.00000 0.00000 0.00001
|
||
|
66 8D-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00007 -0.00002 0.00000
|
||
|
70 9D+1 0.00007 0.00000 0.00000 0.00000 0.00002
|
||
|
71 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 8D-1 0.00001
|
||
|
67 8D+2 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00003
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
71 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73
|
||
|
71 9D-1 0.00003
|
||
|
72 9D+2 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08508
|
||
|
2 2S -0.29882 1.05233
|
||
|
3 3S 0.05274 -0.19427 0.36230
|
||
|
4 4S -0.01710 0.05655 0.04151 0.01136
|
||
|
5 5S 0.03147 -0.11700 0.23655 0.02836 0.15864
|
||
|
6 6S 0.00098 -0.00372 0.00872 0.00118 0.00657
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.00277 0.01133 -0.02080 -0.00614 -0.01621
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00563 -0.02228 0.04936 0.00912 0.05862
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00318 -0.01171 0.02272 0.00396 0.02804
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00346 -0.01304 0.02471 0.00419 0.02759
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00008 -0.00026 0.00011 0.00000 0.00006
|
||
|
22 12D 0 -0.00001 0.00009 0.00070 -0.00020 -0.00233
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00044 -0.00123 0.00047 -0.00034 -0.00227
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00050 0.00180 -0.00264 -0.00033 -0.00221
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00016 0.00053 -0.00118 -0.00004 0.00012
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00018 0.00061 -0.00087 -0.00008 -0.00052
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00302 -0.01098 0.02039 0.00106 0.00245
|
||
|
52 2S 0.00166 -0.00647 0.01149 -0.00068 -0.00969
|
||
|
53 3S -0.00110 0.00430 -0.01348 -0.00219 -0.01239
|
||
|
54 4S 0.00007 -0.00025 0.00039 0.00004 0.00026
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00056 -0.00207 0.00391 0.00033 0.00155
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00055 -0.00249 0.00555 0.00055 0.00236
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ -0.00008 0.00024 -0.00160 -0.00013 -0.00018
|
||
|
64 8D 0 0.00019 -0.00073 0.00102 0.00007 0.00037
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00008 -0.00043 0.00129 0.00021 0.00114
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00040
|
||
|
7 7PX 0.00000 1.01309
|
||
|
8 7PY 0.00000 0.00000 1.01309
|
||
|
9 7PZ -0.00276 0.00000 0.00000 0.99039
|
||
|
10 8PX 0.00000 -0.14639 0.00000 0.00000 0.29938
|
||
|
11 8PY 0.00000 0.00000 -0.14639 0.00000 0.00000
|
||
|
12 8PZ 0.00691 0.00000 0.00000 -0.10360 0.00000
|
||
|
13 9PX 0.00000 -0.00901 0.00000 0.00000 0.13880
|
||
|
14 9PY 0.00000 0.00000 -0.00901 0.00000 0.00000
|
||
|
15 9PZ 0.00330 0.00000 0.00000 0.01652 0.00000
|
||
|
16 10PX 0.00000 -0.08447 0.00000 0.00000 0.18305
|
||
|
17 10PY 0.00000 0.00000 -0.08447 0.00000 0.00000
|
||
|
18 10PZ 0.00308 0.00000 0.00000 -0.04237 0.00000
|
||
|
19 11PX 0.00000 -0.00493 0.00000 0.00000 0.00927
|
||
|
20 11PY 0.00000 0.00000 -0.00493 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00030 0.00000
|
||
|
22 12D 0 -0.00058 0.00000 0.00000 0.00825 0.00000
|
||
|
23 12D+1 0.00000 0.00096 0.00000 0.00000 -0.00345
|
||
|
24 12D-1 0.00000 0.00000 0.00096 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00055 0.00000 0.00000 0.01299 0.00000
|
||
|
28 13D+1 0.00000 0.00278 0.00000 0.00000 -0.00337
|
||
|
29 13D-1 0.00000 0.00000 0.00278 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00017 0.00000 0.00000 0.00273 0.00000
|
||
|
33 14D+1 0.00000 0.00099 0.00000 0.00000 -0.00159
|
||
|
34 14D-1 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00016 0.00000 0.00000 -0.00250 0.00000
|
||
|
38 15F+1 0.00000 -0.00098 0.00000 0.00000 0.00266
|
||
|
39 15F-1 0.00000 0.00000 -0.00098 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00001 0.00000 0.00000 -0.00214 0.00000
|
||
|
45 16F+1 0.00000 -0.00127 0.00000 0.00000 0.00122
|
||
|
46 16F-1 0.00000 0.00000 -0.00127 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S -0.00186 0.00000 0.00000 0.03509 0.00000
|
||
|
52 2S -0.00342 0.00000 0.00000 0.04620 0.00000
|
||
|
53 3S -0.00109 0.00000 0.00000 0.00836 0.00000
|
||
|
54 4S 0.00001 0.00000 0.00000 -0.00006 0.00000
|
||
|
55 5PX 0.00000 -0.00168 0.00000 0.00000 0.00331
|
||
|
56 5PY 0.00000 0.00000 -0.00168 0.00000 0.00000
|
||
|
57 5PZ -0.00012 0.00000 0.00000 0.00332 0.00000
|
||
|
58 6PX 0.00000 -0.00461 0.00000 0.00000 0.01258
|
||
|
59 6PY 0.00000 0.00000 -0.00461 0.00000 0.00000
|
||
|
60 6PZ -0.00013 0.00000 0.00000 -0.00146 0.00000
|
||
|
61 7PX 0.00000 -0.00259 0.00000 0.00000 0.00665
|
||
|
62 7PY 0.00000 0.00000 -0.00259 0.00000 0.00000
|
||
|
63 7PZ 0.00015 0.00000 0.00000 -0.00447 0.00000
|
||
|
64 8D 0 -0.00004 0.00000 0.00000 0.00103 0.00000
|
||
|
65 8D+1 0.00000 -0.00081 0.00000 0.00000 0.00167
|
||
|
66 8D-1 0.00000 0.00000 -0.00081 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00010 0.00000 0.00000 -0.00188 0.00000
|
||
|
70 9D+1 0.00000 -0.00040 0.00000 0.00000 0.00303
|
||
|
71 9D-1 0.00000 0.00000 -0.00040 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.29938
|
||
|
12 8PZ 0.00000 0.18342
|
||
|
13 9PX 0.00000 0.00000 0.06803
|
||
|
14 9PY 0.13880 0.00000 0.00000 0.06803
|
||
|
15 9PZ 0.00000 0.08581 0.00000 0.00000 0.04468
|
||
|
16 10PX 0.00000 0.00000 0.08518 0.00000 0.00000
|
||
|
17 10PY 0.18305 0.00000 0.00000 0.08518 0.00000
|
||
|
18 10PZ 0.00000 0.07994 0.00000 0.00000 0.03759
|
||
|
19 11PX 0.00000 0.00000 0.00427 0.00000 0.00000
|
||
|
20 11PY 0.00927 0.00000 0.00000 0.00427 0.00000
|
||
|
21 11PZ 0.00000 0.00001 0.00000 0.00000 -0.00002
|
||
|
22 12D 0 0.00000 -0.01842 0.00000 0.00000 -0.00878
|
||
|
23 12D+1 0.00000 0.00000 -0.00165 0.00000 0.00000
|
||
|
24 12D-1 -0.00345 0.00000 0.00000 -0.00165 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.01744 0.00000 0.00000 -0.00795
|
||
|
28 13D+1 0.00000 0.00000 -0.00149 0.00000 0.00000
|
||
|
29 13D-1 -0.00337 0.00000 0.00000 -0.00149 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.00369 0.00000 0.00000 -0.00168
|
||
|
33 14D+1 0.00000 0.00000 -0.00072 0.00000 0.00000
|
||
|
34 14D-1 -0.00159 0.00000 0.00000 -0.00072 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00571 0.00000 0.00000 0.00273
|
||
|
38 15F+1 0.00000 0.00000 0.00125 0.00000 0.00000
|
||
|
39 15F-1 0.00266 0.00000 0.00000 0.00125 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00036 0.00000 0.00000 0.00004
|
||
|
45 16F+1 0.00000 0.00000 0.00053 0.00000 0.00000
|
||
|
46 16F-1 0.00122 0.00000 0.00000 0.00053 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 -0.06959 0.00000 0.00000 -0.03295
|
||
|
52 2S 0.00000 -0.11211 0.00000 0.00000 -0.05375
|
||
|
53 3S 0.00000 -0.02520 0.00000 0.00000 -0.01218
|
||
|
54 4S 0.00000 0.00008 0.00000 0.00000 0.00003
|
||
|
55 5PX 0.00000 0.00000 0.00153 0.00000 0.00000
|
||
|
56 5PY 0.00331 0.00000 0.00000 0.00153 0.00000
|
||
|
57 5PZ 0.00000 -0.00615 0.00000 0.00000 -0.00290
|
||
|
58 6PX 0.00000 0.00000 0.00593 0.00000 0.00000
|
||
|
59 6PY 0.01258 0.00000 0.00000 0.00593 0.00000
|
||
|
60 6PZ 0.00000 -0.00726 0.00000 0.00000 -0.00380
|
||
|
61 7PX 0.00000 0.00000 0.00313 0.00000 0.00000
|
||
|
62 7PY 0.00665 0.00000 0.00000 0.00313 0.00000
|
||
|
63 7PZ 0.00000 0.00574 0.00000 0.00000 0.00261
|
||
|
64 8D 0 0.00000 -0.00181 0.00000 0.00000 -0.00085
|
||
|
65 8D+1 0.00000 0.00000 0.00078 0.00000 0.00000
|
||
|
66 8D-1 0.00167 0.00000 0.00000 0.00078 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00226 0.00000 0.00000 0.00101
|
||
|
70 9D+1 0.00000 0.00000 0.00147 0.00000 0.00000
|
||
|
71 9D-1 0.00303 0.00000 0.00000 0.00147 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.11195
|
||
|
17 10PY 0.00000 0.11195
|
||
|
18 10PZ 0.00000 0.00000 0.03488
|
||
|
19 11PX 0.00566 0.00000 0.00000 0.00029
|
||
|
20 11PY 0.00000 0.00566 0.00000 0.00000 0.00029
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.00798 0.00000 0.00000
|
||
|
23 12D+1 -0.00212 0.00000 0.00000 -0.00011 0.00000
|
||
|
24 12D-1 0.00000 -0.00212 0.00000 0.00000 -0.00011
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 -0.00754 0.00000 0.00000
|
||
|
28 13D+1 -0.00206 0.00000 0.00000 -0.00010 0.00000
|
||
|
29 13D-1 0.00000 -0.00206 0.00000 0.00000 -0.00010
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.00162 0.00000 0.00000
|
||
|
33 14D+1 -0.00097 0.00000 0.00000 -0.00005 0.00000
|
||
|
34 14D-1 0.00000 -0.00097 0.00000 0.00000 -0.00005
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00247 0.00000 0.00000
|
||
|
38 15F+1 0.00163 0.00000 0.00000 0.00008 0.00000
|
||
|
39 15F-1 0.00000 0.00163 0.00000 0.00000 0.00008
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
45 16F+1 0.00074 0.00000 0.00000 0.00004 0.00000
|
||
|
46 16F-1 0.00000 0.00074 0.00000 0.00000 0.00004
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 -0.02999 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 -0.04854 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 -0.01106 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
55 5PX 0.00202 0.00000 0.00000 0.00010 0.00000
|
||
|
56 5PY 0.00000 0.00202 0.00000 0.00000 0.00010
|
||
|
57 5PZ 0.00000 0.00000 -0.00263 0.00000 0.00000
|
||
|
58 6PX 0.00770 0.00000 0.00000 0.00039 0.00000
|
||
|
59 6PY 0.00000 0.00770 0.00000 0.00000 0.00039
|
||
|
60 6PZ 0.00000 0.00000 -0.00311 0.00000 0.00000
|
||
|
61 7PX 0.00407 0.00000 0.00000 0.00021 0.00000
|
||
|
62 7PY 0.00000 0.00407 0.00000 0.00000 0.00021
|
||
|
63 7PZ 0.00000 0.00000 0.00247 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 -0.00078 0.00000 0.00000
|
||
|
65 8D+1 0.00102 0.00000 0.00000 0.00005 0.00000
|
||
|
66 8D-1 0.00000 0.00102 0.00000 0.00000 0.00005
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
70 9D+1 0.00186 0.00000 0.00000 0.00009 0.00000
|
||
|
71 9D-1 0.00000 0.00186 0.00000 0.00000 0.00009
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00000
|
||
|
22 12D 0 0.00000 0.00195
|
||
|
23 12D+1 0.00000 0.00000 0.00004
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00004
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00183 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00034 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00062 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00001 0.00764 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00001 0.01198 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00243 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
57 5PZ 0.00000 0.00071 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
60 6PZ 0.00000 0.00087 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
63 7PZ 0.00000 -0.00063 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00021 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00175
|
||
|
28 13D+1 0.00000 0.00000 0.00004
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00004
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00033 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00058 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -0.00006 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00718 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.01122 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00228 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
57 5PZ 0.00000 0.00067 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
60 6PZ 0.00000 0.00078 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
63 7PZ 0.00000 -0.00060 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00019 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00008
|
||
|
33 14D+1 0.00000 0.00000 0.00001
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00001
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00121 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00205 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00053 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
57 5PZ 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
60 6PZ 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
63 7PZ 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00020
|
||
|
38 15F+1 0.00000 0.00000 0.00002
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00002
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 -0.00248 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 -0.00383 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 -0.00074 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
57 5PZ 0.00000 -0.00024 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
60 6PZ 0.00000 -0.00029 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
63 7PZ 0.00000 0.00020 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.00000 -0.00024 0.00000
|
||
|
52 2S 0.00000 0.00000 0.00000 -0.00030 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00001
|
||
|
47 16F+2 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 2 H 1S 0.03082
|
||
|
52 2S 0.04730 0.07385
|
||
|
53 3S 0.00884 0.01471 0.00363
|
||
|
54 4S 0.00001 0.00000 -0.00002 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00296 0.00443 0.00074 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00363 0.00544 0.00089 0.00001 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ -0.00253 -0.00386 -0.00072 0.00000 0.00000
|
||
|
64 8D 0 0.00086 0.00129 0.00022 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 -0.00078 -0.00129 -0.00032 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00004
|
||
|
57 5PZ 0.00000 0.00030
|
||
|
58 6PX 0.00000 0.00000 0.00053
|
||
|
59 6PY 0.00014 0.00000 0.00000 0.00053
|
||
|
60 6PZ 0.00000 0.00036 0.00000 0.00000 0.00048
|
||
|
61 7PX 0.00000 0.00000 0.00028 0.00000 0.00000
|
||
|
62 7PY 0.00007 0.00000 0.00000 0.00028 0.00000
|
||
|
63 7PZ 0.00000 -0.00024 0.00000 0.00000 -0.00029
|
||
|
64 8D 0 0.00000 0.00008 0.00000 0.00000 0.00010
|
||
|
65 8D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
66 8D-1 0.00002 0.00000 0.00000 0.00007 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 -0.00006 0.00000 0.00000 -0.00007
|
||
|
70 9D+1 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
71 9D-1 0.00003 0.00000 0.00000 0.00013 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 7PX 0.00015
|
||
|
62 7PY 0.00000 0.00015
|
||
|
63 7PZ 0.00000 0.00000 0.00021
|
||
|
64 8D 0 0.00000 0.00000 -0.00007 0.00002
|
||
|
65 8D+1 0.00004 0.00000 0.00000 0.00000 0.00001
|
||
|
66 8D-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00007 -0.00002 0.00000
|
||
|
70 9D+1 0.00007 0.00000 0.00000 0.00000 0.00002
|
||
|
71 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 8D-1 0.00001
|
||
|
67 8D+2 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00003
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
71 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73
|
||
|
71 9D-1 0.00003
|
||
|
72 9D+2 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 2.17017
|
||
|
2 2S -0.16346 2.10466
|
||
|
3 3S -0.00430 -0.05887 0.72461
|
||
|
4 4S -0.00496 0.08395 0.05735 0.02273
|
||
|
5 5S 0.00247 -0.06186 0.40456 0.03317 0.31729
|
||
|
6 6S 0.00004 -0.00097 0.00959 0.00074 0.01092
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 -0.00010 0.00560 0.00008 0.00104
|
||
|
52 2S 0.00003 -0.00094 0.00805 -0.00026 -0.00937
|
||
|
53 3S -0.00003 0.00092 -0.01212 -0.00114 -0.01646
|
||
|
54 4S 0.00000 -0.00003 0.00022 0.00001 0.00026
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 -0.00004 0.00133 0.00005 0.00037
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00003 -0.00081 0.00531 0.00040 0.00187
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00008 -0.00176 -0.00009 -0.00023
|
||
|
64 8D 0 0.00000 -0.00008 0.00035 0.00002 0.00005
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00001 -0.00023 0.00120 0.00020 0.00066
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00079
|
||
|
7 7PX 0.00000 2.02619
|
||
|
8 7PY 0.00000 0.00000 2.02619
|
||
|
9 7PZ 0.00000 0.00000 0.00000 1.98079
|
||
|
10 8PX 0.00000 -0.04543 0.00000 0.00000 0.59875
|
||
|
11 8PY 0.00000 0.00000 -0.04543 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.03215 0.00000
|
||
|
13 9PX 0.00000 -0.00821 0.00000 0.00000 0.20520
|
||
|
14 9PY 0.00000 0.00000 -0.00821 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.01506 0.00000
|
||
|
16 10PX 0.00000 -0.00957 0.00000 0.00000 0.25946
|
||
|
17 10PY 0.00000 0.00000 -0.00957 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.00480 0.00000
|
||
|
19 11PX 0.00000 -0.00014 0.00000 0.00000 0.00511
|
||
|
20 11PY 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S -0.00069 0.00000 0.00000 -0.00042 0.00000
|
||
|
52 2S -0.00312 0.00000 0.00000 -0.00346 0.00000
|
||
|
53 3S -0.00165 0.00000 0.00000 -0.00031 0.00000
|
||
|
54 4S 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00069
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ -0.00001 0.00000 0.00000 -0.00010 0.00000
|
||
|
58 6PX 0.00000 -0.00022 0.00000 0.00000 0.00812
|
||
|
59 6PY 0.00000 0.00000 -0.00022 0.00000 0.00000
|
||
|
60 6PZ -0.00004 0.00000 0.00000 0.00022 0.00000
|
||
|
61 7PX 0.00000 -0.00012 0.00000 0.00000 0.00499
|
||
|
62 7PY 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
63 7PZ 0.00013 0.00000 0.00000 0.00004 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 -0.00012 0.00000
|
||
|
65 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00062
|
||
|
66 8D-1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00001 0.00000 0.00000 0.00011 0.00000
|
||
|
70 9D+1 0.00000 -0.00005 0.00000 0.00000 0.00347
|
||
|
71 9D-1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.59875
|
||
|
12 8PZ 0.00000 0.36685
|
||
|
13 9PX 0.00000 0.00000 0.13606
|
||
|
14 9PY 0.20520 0.00000 0.00000 0.13606
|
||
|
15 9PZ 0.00000 0.12686 0.00000 0.00000 0.08936
|
||
|
16 10PX 0.00000 0.00000 0.05431 0.00000 0.00000
|
||
|
17 10PY 0.25946 0.00000 0.00000 0.05431 0.00000
|
||
|
18 10PZ 0.00000 0.11331 0.00000 0.00000 0.02397
|
||
|
19 11PX 0.00000 0.00000 0.00081 0.00000 0.00000
|
||
|
20 11PY 0.00511 0.00000 0.00000 0.00081 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.04315 0.00000 0.00000 0.00620
|
||
|
52 2S 0.00000 0.10967 0.00000 0.00000 0.02360
|
||
|
53 3S 0.00000 0.01473 0.00000 0.00000 0.00275
|
||
|
54 4S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
56 5PY 0.00069 0.00000 0.00000 0.00009 0.00000
|
||
|
57 5PZ 0.00000 0.00324 0.00000 0.00000 0.00103
|
||
|
58 6PX 0.00000 0.00000 0.00171 0.00000 0.00000
|
||
|
59 6PY 0.00812 0.00000 0.00000 0.00171 0.00000
|
||
|
60 6PZ 0.00000 0.00591 0.00000 0.00000 0.00253
|
||
|
61 7PX 0.00000 0.00000 0.00091 0.00000 0.00000
|
||
|
62 7PY 0.00499 0.00000 0.00000 0.00091 0.00000
|
||
|
63 7PZ 0.00000 0.00023 0.00000 0.00000 -0.00007
|
||
|
64 8D 0 0.00000 0.00050 0.00000 0.00000 0.00047
|
||
|
65 8D+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
66 8D-1 0.00062 0.00000 0.00000 0.00018 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00035 0.00000 0.00000 -0.00013
|
||
|
70 9D+1 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
71 9D-1 0.00347 0.00000 0.00000 0.00099 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.22391
|
||
|
17 10PY 0.00000 0.22391
|
||
|
18 10PZ 0.00000 0.00000 0.06977
|
||
|
19 11PX 0.00773 0.00000 0.00000 0.00057
|
||
|
20 11PY 0.00000 0.00773 0.00000 0.00000 0.00057
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.02055 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 0.06029 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 0.01205 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
55 5PX 0.00046 0.00000 0.00000 0.00001 0.00000
|
||
|
56 5PY 0.00000 0.00046 0.00000 0.00000 0.00001
|
||
|
57 5PZ 0.00000 0.00000 0.00024 0.00000 0.00000
|
||
|
58 6PX 0.00608 0.00000 0.00000 0.00017 0.00000
|
||
|
59 6PY 0.00000 0.00608 0.00000 0.00000 0.00017
|
||
|
60 6PZ 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
61 7PX 0.00571 0.00000 0.00000 0.00027 0.00000
|
||
|
62 7PY 0.00000 0.00571 0.00000 0.00000 0.00027
|
||
|
63 7PZ 0.00000 0.00000 0.00113 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
65 8D+1 0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00017 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00051 0.00000 0.00000
|
||
|
70 9D+1 0.00165 0.00000 0.00000 0.00002 0.00000
|
||
|
71 9D-1 0.00000 0.00165 0.00000 0.00000 0.00002
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00000
|
||
|
22 12D 0 0.00000 0.00390
|
||
|
23 12D+1 0.00000 0.00000 0.00008
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00008
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00218 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00014 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00212 0.00000 0.00000 0.00000
|
||
|
52 2S -0.00001 0.00350 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00014 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
57 5PZ 0.00000 0.00034 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
60 6PZ 0.00000 0.00025 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
63 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00349
|
||
|
28 13D+1 0.00000 0.00000 0.00008
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00008
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00045 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00609 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00926 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00055 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
57 5PZ 0.00000 0.00024 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00014 0.00000
|
||
|
60 6PZ 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
63 7PZ 0.00000 0.00020 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00017
|
||
|
33 14D+1 0.00000 0.00000 0.00002
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00002
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00078 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00186 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00026 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
57 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
60 6PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
63 7PZ 0.00000 0.00008 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00040
|
||
|
38 15F+1 0.00000 0.00000 0.00005
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00005
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00144 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00102 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
57 5PZ 0.00000 0.00012 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.00000 0.00020 0.00000
|
||
|
52 2S 0.00000 0.00000 0.00000 0.00016 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00001
|
||
|
47 16F+2 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 2 H 1S 0.06163
|
||
|
52 2S 0.06682 0.14769
|
||
|
53 3S 0.00660 0.02321 0.00726
|
||
|
54 4S 0.00000 0.00000 -0.00002 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00007
|
||
|
57 5PZ 0.00000 0.00059
|
||
|
58 6PX 0.00000 0.00000 0.00106
|
||
|
59 6PY 0.00017 0.00000 0.00000 0.00106
|
||
|
60 6PZ 0.00000 0.00045 0.00000 0.00000 0.00097
|
||
|
61 7PX 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
62 7PY 0.00003 0.00000 0.00000 0.00033 0.00000
|
||
|
63 7PZ 0.00000 -0.00009 0.00000 0.00000 -0.00034
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 7PX 0.00030
|
||
|
62 7PY 0.00000 0.00030
|
||
|
63 7PZ 0.00000 0.00000 0.00042
|
||
|
64 8D 0 0.00000 0.00000 0.00000 0.00005
|
||
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 8D-1 0.00002
|
||
|
67 8D+2 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00000 0.00000 0.00000 0.00006
|
||
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
71 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73
|
||
|
71 9D-1 0.00006
|
||
|
72 9D+2 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Cl 1S 1.99999 0.99999 0.99999 0.00000
|
||
|
2 2S 1.90223 0.95112 0.95112 0.00000
|
||
|
3 3S 1.14113 0.57057 0.57057 0.00000
|
||
|
4 4S 0.19226 0.09613 0.09613 0.00000
|
||
|
5 5S 0.68474 0.34237 0.34237 0.00000
|
||
|
6 6S 0.01576 0.00788 0.00788 0.00000
|
||
|
7 7PX 1.96240 0.98120 0.98120 0.00000
|
||
|
8 7PY 1.96240 0.98120 0.98120 0.00000
|
||
|
9 7PZ 1.95484 0.97742 0.97742 0.00000
|
||
|
10 8PX 1.04098 0.52049 0.52049 0.00000
|
||
|
11 8PY 1.04098 0.52049 0.52049 0.00000
|
||
|
12 8PZ 0.75266 0.37633 0.37633 0.00000
|
||
|
13 9PX 0.39203 0.19601 0.19601 0.00000
|
||
|
14 9PY 0.39203 0.19601 0.19601 0.00000
|
||
|
15 9PZ 0.29162 0.14581 0.14581 0.00000
|
||
|
16 10PX 0.54992 0.27496 0.27496 0.00000
|
||
|
17 10PY 0.54992 0.27496 0.27496 0.00000
|
||
|
18 10PZ 0.29733 0.14866 0.14866 0.00000
|
||
|
19 11PX 0.01456 0.00728 0.00728 0.00000
|
||
|
20 11PY 0.01456 0.00728 0.00728 0.00000
|
||
|
21 11PZ -0.00002 -0.00001 -0.00001 0.00000
|
||
|
22 12D 0 0.01272 0.00636 0.00636 0.00000
|
||
|
23 12D+1 0.00023 0.00011 0.00011 0.00000
|
||
|
24 12D-1 0.00023 0.00011 0.00011 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.02259 0.01129 0.01129 0.00000
|
||
|
28 13D+1 0.00038 0.00019 0.00019 0.00000
|
||
|
29 13D-1 0.00038 0.00019 0.00019 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00368 0.00184 0.00184 0.00000
|
||
|
33 14D+1 0.00016 0.00008 0.00008 0.00000
|
||
|
34 14D-1 0.00016 0.00008 0.00008 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00304 0.00152 0.00152 0.00000
|
||
|
38 15F+1 0.00015 0.00008 0.00008 0.00000
|
||
|
39 15F-1 0.00015 0.00008 0.00008 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00039 0.00020 0.00020 0.00000
|
||
|
45 16F+1 0.00009 0.00005 0.00005 0.00000
|
||
|
46 16F-1 0.00009 0.00005 0.00005 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
51 2 H 1S 0.22111 0.11055 0.11055 0.00000
|
||
|
52 2S 0.43800 0.21900 0.21900 0.00000
|
||
|
53 3S 0.03676 0.01838 0.01838 0.00000
|
||
|
54 4S 0.00044 0.00022 0.00022 0.00000
|
||
|
55 5PX 0.00158 0.00079 0.00079 0.00000
|
||
|
56 5PY 0.00158 0.00079 0.00079 0.00000
|
||
|
57 5PZ 0.00777 0.00388 0.00388 0.00000
|
||
|
58 6PX 0.01781 0.00890 0.00890 0.00000
|
||
|
59 6PY 0.01781 0.00890 0.00890 0.00000
|
||
|
60 6PZ 0.01710 0.00855 0.00855 0.00000
|
||
|
61 7PX 0.01251 0.00625 0.00625 0.00000
|
||
|
62 7PY 0.01251 0.00625 0.00625 0.00000
|
||
|
63 7PZ -0.00023 -0.00011 -0.00011 0.00000
|
||
|
64 8D 0 0.00129 0.00064 0.00064 0.00000
|
||
|
65 8D+1 0.00102 0.00051 0.00051 0.00000
|
||
|
66 8D-1 0.00102 0.00051 0.00051 0.00000
|
||
|
67 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
68 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D 0 0.00280 0.00140 0.00140 0.00000
|
||
|
70 9D+1 0.00618 0.00309 0.00309 0.00000
|
||
|
71 9D-1 0.00618 0.00309 0.00309 0.00000
|
||
|
72 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
73 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Cl 16.810675 0.386108
|
||
|
2 H 0.386108 0.417108
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Cl 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Cl -0.196784 0.000000
|
||
|
2 H 0.196784 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Cl 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 34.2276
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -1.2094 Tot= 1.2094
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -14.1012 YY= -14.1012 ZZ= -10.3598
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -1.2472 YY= -1.2472 ZZ= 2.4943
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.6819 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.0960 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.0960 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -16.5842 YYYY= -16.5842 ZZZZ= -13.6850 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.5281 XXZZ= -5.8752 YYZZ= -5.8752
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 7.008023744446D+00 E-N=-1.109807287643D+03 KE= 4.600649717616D+02
|
||
|
Symmetry A1 KE= 3.685764346744D+02
|
||
|
Symmetry A2 KE= 9.351417774152D-51
|
||
|
Symmetry B1 KE= 4.574426854360D+01
|
||
|
Symmetry B2 KE= 4.574426854360D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -104.851002 137.134599
|
||
|
2 O -10.575631 21.788423
|
||
|
3 O -8.042723 20.615810
|
||
|
4 O -8.040617 20.656707
|
||
|
5 O -8.040617 20.656707
|
||
|
6 O -1.115977 2.808429
|
||
|
7 O -0.623714 1.940956
|
||
|
8 O -0.477026 2.215427
|
||
|
9 O -0.477026 2.215427
|
||
|
10 V 0.029364 0.119905
|
||
|
11 V 0.105852 0.181942
|
||
|
12 V 0.115505 0.235867
|
||
|
13 V 0.115505 0.235867
|
||
|
14 V 0.144284 0.732711
|
||
|
15 V 0.192149 0.488165
|
||
|
16 V 0.239359 0.350631
|
||
|
17 V 0.239359 0.350631
|
||
|
18 V 0.347328 0.778262
|
||
|
19 V 0.349777 0.527207
|
||
|
20 V 0.349777 0.527207
|
||
|
21 V 0.430268 0.823163
|
||
|
22 V 0.436233 0.656715
|
||
|
23 V 0.436233 0.656715
|
||
|
24 V 0.622032 1.212240
|
||
|
25 V 0.629980 1.537697
|
||
|
26 V 0.629980 1.537697
|
||
|
27 V 0.667611 1.573200
|
||
|
28 V 0.854457 1.185329
|
||
|
29 V 0.854457 1.185329
|
||
|
30 V 0.860788 1.039153
|
||
|
31 V 0.860788 1.039153
|
||
|
32 V 0.918587 1.380297
|
||
|
33 V 0.934672 1.603265
|
||
|
34 V 0.934672 1.603265
|
||
|
35 V 0.967873 1.449940
|
||
|
36 V 0.967873 1.449940
|
||
|
37 V 1.087972 2.043324
|
||
|
38 V 1.188804 1.307649
|
||
|
39 V 1.188804 1.307649
|
||
|
40 V 1.292694 1.560143
|
||
|
41 V 1.292694 1.560143
|
||
|
42 V 1.301141 1.999556
|
||
|
43 V 1.373517 1.504738
|
||
|
44 V 1.373517 1.504738
|
||
|
45 V 1.756494 2.354218
|
||
|
46 V 1.756494 2.354218
|
||
|
47 V 1.771468 3.512509
|
||
|
48 V 1.856114 3.473302
|
||
|
49 V 2.504839 4.573670
|
||
|
50 V 2.514730 4.343399
|
||
|
51 V 2.514730 4.343399
|
||
|
52 V 2.560640 5.152465
|
||
|
53 V 2.560640 5.152465
|
||
|
54 V 2.833981 7.405172
|
||
|
55 V 2.833981 7.405172
|
||
|
56 V 2.912811 4.334666
|
||
|
57 V 3.025096 4.261579
|
||
|
58 V 3.025096 4.261579
|
||
|
59 V 3.056557 3.911331
|
||
|
60 V 3.056557 3.911331
|
||
|
61 V 3.062687 3.893304
|
||
|
62 V 3.062687 3.893304
|
||
|
63 V 3.296161 4.566501
|
||
|
64 V 3.616421 8.981672
|
||
|
65 V 3.905522 4.302478
|
||
|
66 V 3.905522 4.302478
|
||
|
67 V 4.384795 4.937228
|
||
|
68 V 4.384795 4.937228
|
||
|
69 V 4.482302 5.176964
|
||
|
70 V 4.482302 5.176964
|
||
|
71 V 4.746951 5.962999
|
||
|
72 V 5.121319 7.914309
|
||
|
73 V 7.463458 15.050414
|
||
|
Total kinetic energy from orbitals= 4.600649717616D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 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
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 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 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
|
||
|
2 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 Fri Apr 5 07:35:00 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-pVTZ\Cl1H1\LOOS\05-Apr-201
|
||
|
9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367
|
||
|
324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.1074656\MP2=-460.3150
|
||
|
819\MP3=-460.3354246\PUHF=-460.1074656\PMP2-0=-460.3150819\MP4SDQ=-460
|
||
|
.3350373\CCSD=-460.3346954\CCSD(T)=-460.3432275\RMSD=5.542e-09\PG=C*V
|
||
|
[C*(H1Cl1)]\\@
|
||
|
|
||
|
|
||
|
A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT.
|
||
|
-- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY
|
||
|
Job cpu time: 0 days 1 hours 7 minutes 9.3 seconds.
|
||
|
File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 07:35:00 2019.
|