22773 lines
1.5 MiB
22773 lines
1.5 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=CH3Cl.inp
|
|
Output=CH3Cl.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-43748.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43749.
|
|
|
|
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
|
|
|
|
|
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---------------------------------------------------------------
|
|
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.
|
|
---------------------------------------------------------------
|
|
|
|
|
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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,
|
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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|
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******************************************
|
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
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29-Mar-2019
|
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******************************************
|
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-------------------------------------
|
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
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8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
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6/7=3/1;
|
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99/5=1,9=1/99;
|
|
Leave Link 1 at Fri Mar 29 20:26:39 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
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--
|
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G2
|
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--
|
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Symbolic Z-matrix:
|
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Charge = 0 Multiplicity = 1
|
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C
|
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Cl 1 CCl
|
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H 1 CH 2 HCCl
|
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H 1 CH 2 HCCl 3 120. 0
|
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H 1 CH 2 HCCl 3 240. 0
|
|
Variables:
|
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CCl 1.79886
|
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CH 1.08881
|
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HCCl 108.3078
|
|
|
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
|
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NMic= 0 NMicF= 0.
|
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Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4 5
|
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IAtWgt= 12 35 1 1 1
|
|
AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 3 1 1 1
|
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000
|
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NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Mar 29 20:26:39 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
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Input orientation:
|
|
---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
|
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Number Number Type X Y Z
|
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---------------------------------------------------------------------
|
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1 6 0 0.000000 0.000000 0.000000
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2 17 0 0.000000 0.000000 1.798856
|
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3 1 0 1.033698 0.000000 -0.342019
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4 1 0 -0.516849 -0.895209 -0.342019
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5 1 0 -0.516849 0.895209 -0.342019
|
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---------------------------------------------------------------------
|
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Distance matrix (angstroms):
|
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1 2 3 4 5
|
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1 C 0.000000
|
|
2 Cl 1.798856 0.000000
|
|
3 H 1.088811 2.377369 0.000000
|
|
4 H 1.088811 2.377369 1.790418 0.000000
|
|
5 H 1.088811 2.377369 1.790418 1.790418 0.000000
|
|
Stoichiometry CH3Cl
|
|
Framework group C3V[C3(CCl),3SGV(H)]
|
|
Deg. of freedom 3
|
|
Full point group C3V NOp 6
|
|
Largest Abelian subgroup CS NOp 2
|
|
Largest concise Abelian subgroup CS NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 -1.136712
|
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2 17 0 0.000000 0.000000 0.662145
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|
3 1 0 0.000000 1.033698 -1.478731
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|
4 1 0 0.895209 -0.516849 -1.478731
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|
5 1 0 -0.895209 -0.516849 -1.478731
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532
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|
Leave Link 202 at Fri Mar 29 20:26:39 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
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Standard basis: CC-pVQZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 18 primitive shells out of 136 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472
|
|
0.3398000000D+05 0.1468124114D-03
|
|
0.5089000000D+04 0.1116460016D-02
|
|
0.1157000000D+04 0.5890887108D-02
|
|
0.3266000000D+03 0.2421725547D-01
|
|
0.1061000000D+03 0.8317163879D-01
|
|
0.3811000000D+02 0.2205684777D+00
|
|
0.1475000000D+02 0.4287314969D+00
|
|
0.6035000000D+01 0.3643614225D+00
|
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472
|
|
0.5089000000D+04 -0.1002265364D-04
|
|
0.3266000000D+03 -0.4365894368D-03
|
|
0.1061000000D+03 -0.1932312730D-02
|
|
0.3811000000D+02 -0.2148394772D-01
|
|
0.1475000000D+02 -0.9030916566D-01
|
|
0.6035000000D+01 -0.4187915117D+00
|
|
0.2530000000D+01 -0.5318019058D+00
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472
|
|
0.7355000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1111000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -2.148073696472
|
|
0.3451000000D+02 0.3168785521D-01
|
|
0.7915000000D+01 0.2128943073D+00
|
|
0.2368000000D+01 0.8395867520D+00
|
|
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -2.148073696472
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.148073696472
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.148073696472
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.148073696472
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -2.148073696472
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 16 S 11 bf 56 - 56 0.000000000000 0.000000000000 1.251272403095
|
|
0.8349000000D+06 0.2316494015D-04
|
|
0.1250000000D+06 0.1801097430D-03
|
|
0.2843000000D+05 0.9475686925D-03
|
|
0.8033000000D+04 0.4000449234D-02
|
|
0.2608000000D+04 0.1445919185D-01
|
|
0.9339000000D+03 0.4564357103D-01
|
|
0.3600000000D+03 0.1231873972D+00
|
|
0.1470000000D+03 0.2641281767D+00
|
|
0.6288000000D+02 0.3822359007D+00
|
|
0.2760000000D+02 0.2697807531D+00
|
|
0.1108000000D+02 0.4857489324D-01
|
|
Atom Cl2 Shell 17 S 8 bf 57 - 57 0.000000000000 0.000000000000 1.251272403095
|
|
0.2608000000D+04 -0.6970877274D-04
|
|
0.9339000000D+03 -0.8491693928D-03
|
|
0.3600000000D+03 -0.6405022531D-02
|
|
0.1470000000D+03 -0.3556829129D-01
|
|
0.6288000000D+02 -0.1339729776D+00
|
|
0.2760000000D+02 -0.2201523421D+00
|
|
0.1108000000D+02 0.2902637485D+00
|
|
0.5075000000D+01 0.9074003661D+00
|
|
Atom Cl2 Shell 18 S 8 bf 58 - 58 0.000000000000 0.000000000000 1.251272403095
|
|
0.2608000000D+04 0.1262712274D-04
|
|
0.9339000000D+03 -0.3510567898D-04
|
|
0.1470000000D+03 -0.1054873071D-02
|
|
0.6288000000D+02 -0.5335805974D-03
|
|
0.2760000000D+02 -0.8686986117D-03
|
|
0.1108000000D+02 0.4280503196D-02
|
|
0.5075000000D+01 -0.2647564896D+00
|
|
0.2278000000D+01 -0.7596222548D+00
|
|
Atom Cl2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 1.251272403095
|
|
0.7775000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 20 S 1 bf 60 - 60 0.000000000000 0.000000000000 1.251272403095
|
|
0.3527000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 21 S 1 bf 61 - 61 0.000000000000 0.000000000000 1.251272403095
|
|
0.1431000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 22 P 7 bf 62 - 64 0.000000000000 0.000000000000 1.251272403095
|
|
0.1703000000D+04 0.4943534997D-03
|
|
0.4036000000D+03 0.4226245766D-02
|
|
0.1303000000D+03 0.2236942945D-01
|
|
0.4905000000D+02 0.8369700941D-01
|
|
0.2026000000D+02 0.2249360724D+00
|
|
0.8787000000D+01 0.3965916640D+00
|
|
0.3919000000D+01 0.4304576270D+00
|
|
Atom Cl2 Shell 23 P 6 bf 65 - 67 0.000000000000 0.000000000000 1.251272403095
|
|
0.1303000000D+03 -0.1591934648D-02
|
|
0.4905000000D+02 -0.9283088037D-02
|
|
0.2026000000D+02 -0.6682958522D-01
|
|
0.8787000000D+01 -0.1488036939D+00
|
|
0.3919000000D+01 -0.3823112747D+00
|
|
0.1765000000D+01 0.1324719604D+01
|
|
Atom Cl2 Shell 24 P 1 bf 68 - 70 0.000000000000 0.000000000000 1.251272403095
|
|
0.7207000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 25 P 1 bf 71 - 73 0.000000000000 0.000000000000 1.251272403095
|
|
0.2839000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 26 P 1 bf 74 - 76 0.000000000000 0.000000000000 1.251272403095
|
|
0.1060000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 27 D 1 bf 77 - 81 0.000000000000 0.000000000000 1.251272403095
|
|
0.2540000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 28 D 1 bf 82 - 86 0.000000000000 0.000000000000 1.251272403095
|
|
0.6280000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 29 D 1 bf 87 - 91 0.000000000000 0.000000000000 1.251272403095
|
|
0.1551000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 30 F 1 bf 92 - 98 0.000000000000 0.000000000000 1.251272403095
|
|
0.4230000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 31 F 1 bf 99 - 105 0.000000000000 0.000000000000 1.251272403095
|
|
0.1089000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 32 G 1 bf 106 - 114 0.000000000000 0.000000000000 1.251272403095
|
|
0.8270000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 S 3 bf 115 - 115 0.000000000000 1.953407058067 -2.794396224594
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 34 S 1 bf 116 - 116 0.000000000000 1.953407058067 -2.794396224594
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 35 S 1 bf 117 - 117 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 36 S 1 bf 118 - 118 0.000000000000 1.953407058067 -2.794396224594
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 37 P 1 bf 119 - 121 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 38 P 1 bf 122 - 124 0.000000000000 1.953407058067 -2.794396224594
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 39 P 1 bf 125 - 127 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 40 D 1 bf 128 - 132 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 41 D 1 bf 133 - 137 0.000000000000 1.953407058067 -2.794396224594
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 42 F 1 bf 138 - 144 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 43 S 3 bf 145 - 145 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 44 S 1 bf 146 - 146 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 45 S 1 bf 147 - 147 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 46 S 1 bf 148 - 148 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 47 P 1 bf 149 - 151 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 48 P 1 bf 152 - 154 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 49 P 1 bf 155 - 157 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 50 D 1 bf 158 - 162 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 51 D 1 bf 163 - 167 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 52 F 1 bf 168 - 174 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 53 S 3 bf 175 - 175 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H5 Shell 54 S 1 bf 176 - 176 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 55 S 1 bf 177 - 177 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 56 S 1 bf 178 - 178 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 57 P 1 bf 179 - 181 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 58 P 1 bf 182 - 184 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 59 P 1 bf 185 - 187 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 60 D 1 bf 188 - 192 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 61 D 1 bf 193 - 197 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 62 F 1 bf 198 - 204 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 154 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 95 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 123 symmetry adapted basis functions of A' symmetry.
|
|
There are 81 symmetry adapted basis functions of A" symmetry.
|
|
204 basis functions, 331 primitive gaussians, 249 cartesian basis functions
|
|
13 alpha electrons 13 beta electrons
|
|
nuclear repulsion energy 50.9927639643 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Mar 29 20:26:40 2019, MaxMem= 33554432 cpu: 0.0
|
|
(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.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 204 RedAO= T EigKep= 2.20D-04 NBF= 123 81
|
|
NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 123 81
|
|
Leave Link 302 at Fri Mar 29 20:26:40 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Mar 29 20:26:40 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 8.99D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -498.817657928992
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(A1) (E) (E)
|
|
Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2)
|
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1)
|
|
(A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2)
|
|
(A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E)
|
|
(E) (A2) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E)
|
|
(A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E)
|
|
(A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E)
|
|
(E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
|
(E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1)
|
|
(E) (E) (A1) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Fri Mar 29 20:26:40 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
IVT= 208335 IEndB= 208335 NGot= 33554432 MDV= 33424988
|
|
LenX= 33424988 LenY= 33362546
|
|
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.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 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.
|
|
E= -499.051564697280
|
|
DIIS: error= 7.14D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -499.051564697280 IErMin= 1 ErrMin= 7.14D-02
|
|
ErrMax= 7.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-01 BMatP= 2.97D-01
|
|
IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.679 Goal= None Shift= 0.000
|
|
GapD= 0.679 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.03D-03 MaxDP=4.38D-02 OVMax= 1.36D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.03D-03 CP: 9.98D-01
|
|
E= -499.136792407393 Delta-E= -0.085227710114 Rises=F Damp=F
|
|
DIIS: error= 1.69D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -499.136792407393 IErMin= 2 ErrMin= 1.69D-02
|
|
ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-02 BMatP= 2.97D-01
|
|
IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01
|
|
Coeff-Com: 0.128D+00 0.872D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.106D+00 0.894D+00
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=4.32D-04 MaxDP=1.86D-02 DE=-8.52D-02 OVMax= 5.31D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 3.15D-04 CP: 9.98D-01 7.13D-01
|
|
E= -499.151766398266 Delta-E= -0.014973990872 Rises=F Damp=F
|
|
DIIS: error= 4.76D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -499.151766398266 IErMin= 3 ErrMin= 4.76D-03
|
|
ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 2.02D-02
|
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02
|
|
Coeff-Com: -0.135D-01 0.242D+00 0.771D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.129D-01 0.231D+00 0.782D+00
|
|
Gap= 0.546 Goal= None Shift= 0.000
|
|
RMSDP=1.35D-04 MaxDP=6.21D-03 DE=-1.50D-02 OVMax= 2.01D-02
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 5.46D-05 CP: 9.98D-01 8.16D-01 8.01D-01
|
|
E= -499.154278580009 Delta-E= -0.002512181744 Rises=F Damp=F
|
|
DIIS: error= 6.88D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -499.154278580009 IErMin= 4 ErrMin= 6.88D-04
|
|
ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 2.63D-03
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03
|
|
Coeff-Com: -0.217D-02-0.228D-01 0.293D-01 0.996D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.216D-02-0.226D-01 0.291D-01 0.996D+00
|
|
Gap= 0.544 Goal= None Shift= 0.000
|
|
RMSDP=2.13D-05 MaxDP=9.63D-04 DE=-2.51D-03 OVMax= 2.46D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 1.48D-05 CP: 9.98D-01 8.17D-01 8.44D-01 1.13D+00
|
|
E= -499.154322602946 Delta-E= -0.000044022936 Rises=F Damp=F
|
|
DIIS: error= 1.75D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -499.154322602946 IErMin= 5 ErrMin= 1.75D-04
|
|
ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 3.41D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
|
|
Coeff-Com: 0.952D-03-0.152D-01-0.468D-01-0.897D-01 0.115D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.950D-03-0.152D-01-0.467D-01-0.896D-01 0.115D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=9.54D-06 MaxDP=4.20D-04 DE=-4.40D-05 OVMax= 1.12D-03
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -499.154327491095 Delta-E= -0.000004888149 Rises=F Damp=F
|
|
DIIS: error= 4.45D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -499.154327491095 IErMin= 1 ErrMin= 4.45D-05
|
|
ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 9.99D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=9.54D-06 MaxDP=4.20D-04 DE=-4.89D-06 OVMax= 2.53D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
RMSU= 2.40D-06 CP: 1.00D+00
|
|
E= -499.154327737463 Delta-E= -0.000000246368 Rises=F Damp=F
|
|
DIIS: error= 1.43D-05 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -499.154327737463 IErMin= 2 ErrMin= 1.43D-05
|
|
ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 9.99D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.291D+00 0.129D+01
|
|
Coeff: -0.291D+00 0.129D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=1.22D-06 MaxDP=4.68D-05 DE=-2.46D-07 OVMax= 1.45D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 8.11D-07 CP: 1.00D+00 1.38D+00
|
|
E= -499.154327800298 Delta-E= -0.000000062835 Rises=F Damp=F
|
|
DIIS: error= 7.33D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -499.154327800298 IErMin= 3 ErrMin= 7.33D-06
|
|
ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 2.04D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.188D+00 0.918D-01 0.110D+01
|
|
Coeff: -0.188D+00 0.918D-01 0.110D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=5.03D-07 MaxDP=2.06D-05 DE=-6.28D-08 OVMax= 6.79D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 1.61D-07 CP: 1.00D+00 1.53D+00 1.37D+00
|
|
E= -499.154327808791 Delta-E= -0.000000008494 Rises=F Damp=F
|
|
DIIS: error= 1.19D-06 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -499.154327808791 IErMin= 4 ErrMin= 1.19D-06
|
|
ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-11 BMatP= 2.84D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.215D-01-0.590D-01-0.538D-01 0.109D+01
|
|
Coeff: 0.215D-01-0.590D-01-0.538D-01 0.109D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=6.14D-08 MaxDP=2.37D-06 DE=-8.49D-09 OVMax= 1.03D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 3.97D-08 CP: 1.00D+00 1.54D+00 1.42D+00 1.12D+00
|
|
E= -499.154327808995 Delta-E= -0.000000000204 Rises=F Damp=F
|
|
DIIS: error= 2.87D-07 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -499.154327808995 IErMin= 5 ErrMin= 2.87D-07
|
|
ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 7.07D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.818D-02-0.308D-02-0.535D-01-0.664D-01 0.111D+01
|
|
Coeff: 0.818D-02-0.308D-02-0.535D-01-0.664D-01 0.111D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=1.90D-08 MaxDP=5.68D-07 DE=-2.04D-10 OVMax= 2.08D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
RMSU= 9.48D-09 CP: 1.00D+00 1.54D+00 1.42D+00 1.15D+00 1.39D+00
|
|
E= -499.154327809014 Delta-E= -0.000000000018 Rises=F Damp=F
|
|
DIIS: error= 1.44D-07 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -499.154327809014 IErMin= 6 ErrMin= 1.44D-07
|
|
ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-13 BMatP= 7.40D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.571D-03 0.708D-02-0.574D-02-0.150D+00 0.268D+00 0.881D+00
|
|
Coeff: -0.571D-03 0.708D-02-0.574D-02-0.150D+00 0.268D+00 0.881D+00
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=5.82D-09 MaxDP=2.36D-07 DE=-1.83D-11 OVMax= 7.49D-07
|
|
|
|
SCF Done: E(ROHF) = -499.154327809 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.58D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.990786206209D+02 PE=-1.288587040654D+03 EE= 2.393613282602D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Mar 29 20:27:41 2019, MaxMem= 33554432 cpu: 59.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 8.99D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+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 3.80D-04
|
|
Largest core mixing into a valence orbital is 1.17D-04
|
|
Largest valence mixing into a core orbital is 3.80D-04
|
|
Largest core mixing into a valence orbital is 1.17D-04
|
|
Range of M.O.s used for correlation: 7 204
|
|
NBasis= 204 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 198 NOA= 7 NOB= 7 NVA= 191 NVB= 191
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.22477276D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.22477276D+02
|
|
|
|
Singles contribution to E2= -0.1054517349D-13
|
|
Leave Link 801 at Fri Mar 29 20:27:47 2019, MaxMem= 33554432 cpu: 6.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 32187991
|
|
LASXX= 13261365 LTotXX= 13261365 LenRXX= 26753684
|
|
LTotAB= 13492319 MaxLAS= 33778206 LenRXY= 0
|
|
NonZer= 40015049 LenScr= 60555264 LnRSAI= 33778206
|
|
LnScr1= 51904512 LExtra= 0 Total= 172991666
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 32187991
|
|
LASXX= 13261365 LTotXX= 13261365 LenRXX= 25815687
|
|
LTotAB= 12554322 MaxLAS= 33778206 LenRXY= 0
|
|
NonZer= 39077052 LenScr= 59113472 LnRSAI= 33778206
|
|
LnScr1= 51904512 LExtra= 0 Total= 170611877
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
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 = 0.1591280007D-01 E2= -0.4381924187D-01
|
|
alpha-beta T2 = 0.9932503953D-01 E2= -0.3157825305D+00
|
|
beta-beta T2 = 0.1591280007D-01 E2= -0.4381924187D-01
|
|
ANorm= 0.1063555659D+01
|
|
E2 = -0.4034210142D+00 EUMP2 = -0.49955774882322D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.49915432781D+03 E(PMP2)= -0.49955774882D+03
|
|
Leave Link 804 at Fri Mar 29 20:29:03 2019, MaxMem= 33554432 cpu: 73.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Would need an additional 295170989 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
MP4(R+Q)= 0.39050470D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0778292D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3926484727
|
|
E3= -0.27982378D-01 EROMP3= -0.49958573120D+03
|
|
E4(SDQ)= 0.22215501D-04 ROMP4(SDQ)= -0.49958570899D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.39235292 E(Corr)= -499.54668073
|
|
NORM(A)= 0.10595804D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.3520700D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4007769623
|
|
DE(Corr)= -0.41990116 E(CORR)= -499.57422897 Delta=-2.75D-02
|
|
NORM(A)= 0.10623519D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.3431713D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4185036289
|
|
DE(Corr)= -0.42247641 E(CORR)= -499.57680422 Delta=-2.58D-03
|
|
NORM(A)= 0.10694764D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.5081466D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4295357233
|
|
DE(Corr)= -0.42696737 E(CORR)= -499.58129518 Delta=-4.49D-03
|
|
NORM(A)= 0.10749806D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.7118610D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4307683127
|
|
DE(Corr)= -0.43040449 E(CORR)= -499.58473230 Delta=-3.44D-03
|
|
NORM(A)= 0.10756896D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 2.3533745D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4307686641
|
|
DE(Corr)= -0.43076398 E(CORR)= -499.58509179 Delta=-3.59D-04
|
|
NORM(A)= 0.10757060D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 6.8676455D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4307653152
|
|
DE(Corr)= -0.43076549 E(CORR)= -499.58509330 Delta=-1.51D-06
|
|
NORM(A)= 0.10757072D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 2.1868139D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4307664170
|
|
DE(Corr)= -0.43076732 E(CORR)= -499.58509513 Delta=-1.84D-06
|
|
NORM(A)= 0.10757065D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 6.9762924D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4307659985
|
|
DE(Corr)= -0.43076614 E(CORR)= -499.58509395 Delta= 1.19D-06
|
|
NORM(A)= 0.10757064D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 2.6316574D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4307662530
|
|
DE(Corr)= -0.43076633 E(CORR)= -499.58509414 Delta=-1.90D-07
|
|
NORM(A)= 0.10757064D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 7.9589633D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4307662729
|
|
DE(Corr)= -0.43076626 E(CORR)= -499.58509407 Delta= 6.98D-08
|
|
NORM(A)= 0.10757064D+01
|
|
CI/CC converged in 11 iterations to DelEn= 6.98D-08 Conv= 1.00D-07 ErrA1= 7.96D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.08D-02
|
|
Time for triples= 1154.51 seconds.
|
|
T4(CCSD)= -0.18151665D-01
|
|
T5(CCSD)= 0.32280353D-03
|
|
CCSD(T)= -0.49960292293D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Mar 29 21:22:33 2019, MaxMem= 33554432 cpu: 1727.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(A1) (E) (E)
|
|
Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E)
|
|
(A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1)
|
|
(A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E)
|
|
(A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E)
|
|
(E) (A2) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E)
|
|
(E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E)
|
|
(A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E)
|
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
|
|
(A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
|
(E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1)
|
|
(E) (E) (A1) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -104.82343 -11.29225 -10.54872 -8.01581 -8.01412
|
|
Alpha occ. eigenvalues -- -8.01412 -1.12275 -0.91528 -0.61669 -0.61669
|
|
Alpha occ. eigenvalues -- -0.54181 -0.43559 -0.43559
|
|
Alpha virt. eigenvalues -- 0.10746 0.16106 0.17591 0.17591 0.28452
|
|
Alpha virt. eigenvalues -- 0.28635 0.28635 0.33366 0.37840 0.37840
|
|
Alpha virt. eigenvalues -- 0.46080 0.46080 0.47218 0.51307 0.51307
|
|
Alpha virt. eigenvalues -- 0.55570 0.56193 0.56193 0.68578 0.79671
|
|
Alpha virt. eigenvalues -- 0.79912 0.79912 0.83277 0.85641 0.85641
|
|
Alpha virt. eigenvalues -- 0.90895 0.96617 0.96721 0.96721 1.11449
|
|
Alpha virt. eigenvalues -- 1.11449 1.14628 1.18280 1.18280 1.39347
|
|
Alpha virt. eigenvalues -- 1.39347 1.49053 1.54853 1.54853 1.54950
|
|
Alpha virt. eigenvalues -- 1.56828 1.57453 1.57453 1.61742 1.64413
|
|
Alpha virt. eigenvalues -- 1.72839 1.72839 1.80248 1.80248 1.90087
|
|
Alpha virt. eigenvalues -- 1.90087 2.00106 2.00711 2.02532 2.02532
|
|
Alpha virt. eigenvalues -- 2.05658 2.12330 2.12330 2.19315 2.19315
|
|
Alpha virt. eigenvalues -- 2.26124 2.32181 2.40759 2.40759 2.42527
|
|
Alpha virt. eigenvalues -- 2.49898 2.49898 2.53268 2.67733 2.67733
|
|
Alpha virt. eigenvalues -- 2.71957 2.71957 2.74389 2.87332 2.96138
|
|
Alpha virt. eigenvalues -- 2.96138 3.03658 3.03658 3.06078 3.14496
|
|
Alpha virt. eigenvalues -- 3.32651 3.32651 3.33969 3.40354 3.42521
|
|
Alpha virt. eigenvalues -- 3.53544 3.53544 3.67773 3.78093 3.78093
|
|
Alpha virt. eigenvalues -- 3.90979 3.96400 3.96400 4.08827 4.08827
|
|
Alpha virt. eigenvalues -- 4.10118 4.12965 4.13635 4.13635 4.16970
|
|
Alpha virt. eigenvalues -- 4.16970 4.28279 4.28279 4.33416 4.34561
|
|
Alpha virt. eigenvalues -- 4.38148 4.43479 4.43479 4.58225 4.58225
|
|
Alpha virt. eigenvalues -- 4.65856 4.79984 4.79984 4.87903 5.61351
|
|
Alpha virt. eigenvalues -- 5.61351 5.68601 5.75861 5.75861 5.78237
|
|
Alpha virt. eigenvalues -- 6.05023 6.05023 6.07333 6.17910 6.17910
|
|
Alpha virt. eigenvalues -- 6.19351 6.25046 6.25046 6.38059 6.39921
|
|
Alpha virt. eigenvalues -- 6.40350 6.40350 6.50091 6.50091 6.52895
|
|
Alpha virt. eigenvalues -- 6.52895 6.54063 6.66728 6.66728 6.80350
|
|
Alpha virt. eigenvalues -- 6.95160 7.03863 7.03863 7.17405 7.17405
|
|
Alpha virt. eigenvalues -- 7.22010 7.40089 7.53991 7.58531 7.58531
|
|
Alpha virt. eigenvalues -- 7.71675 7.71675 7.89261 7.93461 7.93461
|
|
Alpha virt. eigenvalues -- 7.98176 8.08385 8.08385 8.14170 8.22266
|
|
Alpha virt. eigenvalues -- 8.22266 8.29306 8.63353 8.63353 8.68882
|
|
Alpha virt. eigenvalues -- 8.70451 8.70860 8.70860 8.83638 8.92677
|
|
Alpha virt. eigenvalues -- 8.92677 9.09129 9.15479 9.15479 9.18476
|
|
Alpha virt. eigenvalues -- 9.49016 9.49016 10.16148 10.16148 10.20132
|
|
Alpha virt. eigenvalues -- 10.34011 10.34011 10.51480 10.60249 10.60249
|
|
Alpha virt. eigenvalues -- 10.89699 11.33229 12.76976 12.76976 23.96812
|
|
Alpha virt. eigenvalues -- 26.92624
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (A1)--O (A1)--O (E)--O
|
|
Eigenvalues -- -104.82343 -11.29225 -10.54872 -8.01581 -8.01412
|
|
1 1 C 1S 0.00001 0.62657 0.00016 0.00009 0.00000
|
|
2 2S 0.00001 -0.40715 -0.00004 -0.00002 0.00000
|
|
3 3S 0.00009 0.01956 0.00069 0.00060 0.00000
|
|
4 4S -0.00010 -0.00762 -0.00095 -0.00176 0.00000
|
|
5 5S 0.00008 -0.00062 0.00122 -0.00019 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
8 6PZ 0.00000 0.00113 -0.00003 -0.00003 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
11 7PZ 0.00002 -0.00062 0.00006 0.00003 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
14 8PZ -0.00032 0.00019 -0.00217 -0.00099 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
17 9PZ -0.00001 0.00005 0.00019 -0.00013 0.00000
|
|
18 10D 0 0.00001 0.00003 0.00004 0.00008 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00004 -0.00039 -0.00029 -0.00033 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00007 0.00018 -0.00052 -0.00041 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00022 -0.00001 -0.00001 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00023 0.00000 0.00001 0.00000
|
|
40 14F 0 -0.00001 -0.00009 -0.00015 -0.00041 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00003 0.00001 0.00022 0.00006 0.00000
|
|
47 15G 0 -0.00001 -0.00001 -0.00007 -0.00011 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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57 2S -0.00495 0.00003 -0.45143 0.00242 0.00000
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59 4S -0.00103 -0.00037 -0.04435 -0.00161 0.00000
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60 5S 0.00063 0.00045 0.00874 0.00120 0.00000
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61 6S -0.00005 0.00073 -0.00237 0.00042 0.00000
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62 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 7PY 0.00000 0.00000 0.00000 0.00000 0.96223
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64 7PZ -0.00005 0.00005 0.00366 0.96158 0.00000
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65 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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66 8PY 0.00000 0.00000 0.00000 0.00000 0.10978
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67 8PZ 0.00001 -0.00002 0.00100 0.11163 0.00000
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68 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9PY 0.00000 0.00000 0.00000 0.00000 0.01034
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70 9PZ 0.00006 0.00006 0.00035 0.01021 0.00000
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71 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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72 10PY 0.00000 0.00000 0.00000 0.00000 0.00016
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73 10PZ -0.00025 -0.00101 -0.00159 -0.00050 0.00000
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74 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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75 11PY 0.00000 0.00000 0.00000 0.00000 0.00003
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76 11PZ 0.00001 -0.00020 0.00054 -0.00009 0.00000
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77 12D 0 0.00010 0.00050 0.00030 0.00022 0.00000
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79 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00006
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81 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13D 0 0.00004 0.00019 0.00088 0.00053 0.00000
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83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00054
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86 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 15F-3 0.00000 0.00002 -0.00001 0.00000 0.00000
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99 16F 0 0.00001 -0.00001 0.00003 0.00038 0.00000
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100 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 16F-1 0.00000 0.00000 0.00000 0.00000 0.00031
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103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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105 16F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
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106 17G 0 0.00001 0.00004 0.00005 0.00005 0.00000
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107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00003
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110 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 17G-3 0.00000 0.00000 0.00001 0.00000 0.00000
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113 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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114 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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115 3 H 1S 0.00000 0.00012 -0.00001 -0.00001 0.00000
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116 2S 0.00002 0.00012 0.00018 0.00014 0.00002
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117 3S -0.00009 0.00167 -0.00065 0.00007 -0.00018
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118 4S 0.00000 0.00002 -0.00001 -0.00002 0.00005
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119 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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120 5PY 0.00000 -0.00004 -0.00002 0.00000 0.00000
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121 5PZ -0.00001 0.00000 -0.00003 0.00001 -0.00001
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122 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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123 6PY 0.00001 0.00010 0.00002 -0.00007 0.00002
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124 6PZ 0.00002 0.00001 0.00012 -0.00001 0.00005
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125 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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126 7PY 0.00004 -0.00064 0.00024 -0.00005 0.00008
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127 7PZ 0.00001 0.00021 0.00010 0.00003 -0.00006
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128 8D 0 0.00000 0.00000 -0.00002 -0.00001 0.00001
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132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 9D 0 0.00002 0.00002 0.00015 -0.00001 -0.00001
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134 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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135 9D-1 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002
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136 9D+2 0.00000 0.00007 0.00003 0.00000 0.00003
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137 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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138 10F 0 0.00000 -0.00003 0.00001 0.00000 -0.00001
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139 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 10F-1 0.00000 -0.00001 -0.00002 0.00001 0.00000
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141 10F+2 0.00000 -0.00005 0.00000 -0.00001 0.00000
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142 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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143 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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144 10F-3 0.00000 0.00002 0.00000 -0.00001 0.00000
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145 4 H 1S 0.00000 0.00012 -0.00001 -0.00001 0.00000
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146 2S 0.00002 0.00012 0.00018 0.00014 -0.00001
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147 3S -0.00009 0.00167 -0.00065 0.00007 0.00009
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148 4S 0.00000 0.00002 -0.00001 -0.00002 -0.00003
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149 5PX 0.00000 -0.00003 -0.00001 0.00000 0.00000
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150 5PY 0.00000 0.00002 0.00001 0.00000 0.00000
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151 5PZ -0.00001 0.00000 -0.00003 0.00001 0.00000
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152 6PX 0.00001 0.00009 0.00002 -0.00006 -0.00001
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153 6PY 0.00000 -0.00005 -0.00001 0.00004 0.00000
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154 6PZ 0.00002 0.00001 0.00012 -0.00001 -0.00003
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155 7PX 0.00003 -0.00055 0.00021 -0.00005 -0.00001
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156 7PY -0.00002 0.00032 -0.00012 0.00003 0.00006
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157 7PZ 0.00001 0.00021 0.00010 0.00003 0.00003
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158 8D 0 0.00000 0.00000 -0.00002 -0.00001 0.00000
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159 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00000
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160 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
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161 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
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162 8D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
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163 9D 0 0.00002 0.00002 0.00015 -0.00001 0.00001
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164 9D+1 -0.00001 0.00000 -0.00005 -0.00001 0.00001
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165 9D-1 0.00000 0.00000 0.00003 0.00001 0.00000
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166 9D+2 0.00000 -0.00003 -0.00002 0.00000 0.00001
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167 9D-2 0.00000 0.00006 0.00003 0.00000 -0.00001
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168 10F 0 0.00000 -0.00003 0.00001 0.00000 0.00000
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169 10F+1 0.00000 -0.00001 -0.00002 0.00001 0.00000
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170 10F-1 0.00000 0.00001 0.00001 0.00000 0.00000
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171 10F+2 0.00000 0.00002 0.00000 0.00000 0.00000
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172 10F-2 0.00000 -0.00004 0.00000 0.00000 0.00000
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173 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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174 10F-3 0.00000 0.00002 0.00000 -0.00001 0.00000
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175 5 H 1S 0.00000 0.00012 -0.00001 -0.00001 0.00000
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176 2S 0.00002 0.00012 0.00018 0.00014 -0.00001
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177 3S -0.00009 0.00167 -0.00065 0.00007 0.00009
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178 4S 0.00000 0.00002 -0.00001 -0.00002 -0.00003
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179 5PX 0.00000 0.00003 0.00001 0.00000 0.00000
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180 5PY 0.00000 0.00002 0.00001 0.00000 0.00000
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181 5PZ -0.00001 0.00000 -0.00003 0.00001 0.00000
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182 6PX -0.00001 -0.00009 -0.00002 0.00006 0.00001
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183 6PY 0.00000 -0.00005 -0.00001 0.00004 0.00000
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184 6PZ 0.00002 0.00001 0.00012 -0.00001 -0.00003
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185 7PX -0.00003 0.00055 -0.00021 0.00005 0.00001
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186 7PY -0.00002 0.00032 -0.00012 0.00003 0.00006
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187 7PZ 0.00001 0.00021 0.00010 0.00003 0.00003
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188 8D 0 0.00000 0.00000 -0.00002 -0.00001 0.00000
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189 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
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190 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
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191 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
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192 8D-2 0.00000 0.00002 0.00000 0.00000 0.00000
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193 9D 0 0.00002 0.00002 0.00015 -0.00001 0.00001
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194 9D+1 0.00001 0.00000 0.00005 0.00001 -0.00001
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195 9D-1 0.00000 0.00000 0.00003 0.00001 0.00000
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196 9D+2 0.00000 -0.00003 -0.00002 0.00000 0.00001
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197 9D-2 0.00000 -0.00006 -0.00003 0.00000 0.00001
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198 10F 0 0.00000 -0.00003 0.00001 0.00000 0.00000
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199 10F+1 0.00000 0.00001 0.00002 -0.00001 0.00000
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200 10F-1 0.00000 0.00001 0.00001 0.00000 0.00000
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201 10F+2 0.00000 0.00002 0.00000 0.00000 0.00000
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202 10F-2 0.00000 0.00004 0.00000 0.00000 0.00000
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203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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204 10F-3 0.00000 0.00002 0.00000 -0.00001 0.00000
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6 7 8 9 10
|
|
(E)--O (A1)--O (A1)--O (E)--O (E)--O
|
|
Eigenvalues -- -8.01412 -1.12275 -0.91528 -0.61669 -0.61669
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2 2S 0.00000 0.09894 0.15212 0.00000 0.00000
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3 3S 0.00000 0.09919 0.16912 0.00000 0.00000
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4 4S 0.00000 0.25250 0.36407 0.00000 0.00000
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5 5S 0.00000 0.04376 0.09842 0.00000 0.00000
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6 6PX 0.00001 0.00000 0.00000 0.11114 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.11114
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8 6PZ 0.00000 0.01595 -0.02766 0.00000 0.00000
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9 7PX -0.00003 0.00000 0.00000 0.21478 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.21478
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11 7PZ 0.00000 0.03271 -0.05380 0.00000 0.00000
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12 8PX 0.00029 0.00000 0.00000 0.25328 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.25328
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14 8PZ 0.00000 0.04556 -0.05677 0.00000 0.00000
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15 9PX -0.00008 0.00000 0.00000 0.07653 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.07653
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17 9PZ 0.00000 0.00571 -0.01911 0.00000 0.00000
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19 10D+1 -0.00001 0.00000 0.00000 -0.00313 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00584
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22 10D-2 0.00000 0.00000 0.00000 -0.00584 0.00000
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23 11D 0 0.00000 0.00944 -0.01007 0.00000 0.00000
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24 11D+1 0.00004 0.00000 0.00000 -0.00364 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00364
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26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.01439
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27 11D-2 -0.00001 0.00000 0.00000 -0.01439 0.00000
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28 12D 0 0.00000 0.00913 -0.01069 0.00000 0.00000
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29 12D+1 0.00010 0.00000 0.00000 -0.00387 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00387
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31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.01582
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32 12D-2 -0.00007 0.00000 0.00000 -0.01582 0.00000
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33 13F 0 0.00000 0.00183 0.00102 0.00000 0.00000
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34 13F+1 -0.00001 0.00000 0.00000 -0.00017 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00017
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00094
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37 13F-2 0.00000 0.00000 0.00000 0.00094 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 -0.00108 -0.00218 0.00000 0.00000
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40 14F 0 0.00000 0.01003 0.00486 0.00000 0.00000
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41 14F+1 0.00018 0.00000 0.00000 0.00404 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00404
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43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00047
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44 14F-2 0.00001 0.00000 0.00000 -0.00047 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 -0.00495 -0.00548 0.00000 0.00000
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47 15G 0 0.00000 0.00136 0.00022 0.00000 0.00000
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48 15G+1 0.00004 0.00000 0.00000 0.00126 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00126
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50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00009
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51 15G-2 -0.00001 0.00000 0.00000 -0.00009 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00101 0.00088 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00061
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55 15G-4 0.00000 0.00000 0.00000 -0.00061 0.00000
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56 2 Cl 1S 0.00000 0.06891 -0.04451 0.00000 0.00000
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57 2S 0.00000 -0.12691 0.08246 0.00000 0.00000
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58 3S 0.00000 0.36886 -0.24251 0.00000 0.00000
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59 4S 0.00000 0.20830 -0.14339 0.00000 0.00000
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60 5S 0.00000 0.53495 -0.35377 0.00000 0.00000
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61 6S 0.00000 0.20628 -0.17866 0.00000 0.00000
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62 7PX 0.96223 0.00000 0.00000 -0.07697 0.00000
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63 7PY 0.00000 0.00000 0.00000 0.00000 -0.07697
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64 7PZ 0.00000 0.03536 0.04149 0.00000 0.00000
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65 8PX 0.10978 0.00000 0.00000 0.00778 0.00000
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66 8PY 0.00000 0.00000 0.00000 0.00000 0.00778
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67 8PZ 0.00000 -0.00017 -0.00347 0.00000 0.00000
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68 9PX 0.01034 0.00000 0.00000 0.11144 0.00000
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69 9PY 0.00000 0.00000 0.00000 0.00000 0.11144
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70 9PZ 0.00000 -0.04729 -0.05952 0.00000 0.00000
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71 10PX 0.00016 0.00000 0.00000 0.14477 0.00000
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72 10PY 0.00000 0.00000 0.00000 0.00000 0.14477
|
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73 10PZ 0.00000 -0.04284 -0.06664 0.00000 0.00000
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74 11PX 0.00003 0.00000 0.00000 0.04397 0.00000
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75 11PY 0.00000 0.00000 0.00000 0.00000 0.04397
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76 11PZ 0.00000 -0.00302 -0.01602 0.00000 0.00000
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77 12D 0 0.00000 0.00437 0.01057 0.00000 0.00000
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78 12D+1 -0.00006 0.00000 0.00000 -0.01165 0.00000
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79 12D-1 0.00000 0.00000 0.00000 0.00000 -0.01165
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80 12D+2 0.00000 0.00000 0.00000 0.00000 0.00006
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81 12D-2 0.00000 0.00000 0.00000 0.00006 0.00000
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82 13D 0 0.00000 0.01385 0.00722 0.00000 0.00000
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83 13D+1 0.00054 0.00000 0.00000 -0.01361 0.00000
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|
84 13D-1 0.00000 0.00000 0.00000 0.00000 -0.01361
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85 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00075
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86 13D-2 0.00001 0.00000 0.00000 -0.00075 0.00000
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87 14D 0 0.00000 0.00631 0.00613 0.00000 0.00000
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|
88 14D+1 -0.00088 0.00000 0.00000 -0.00668 0.00000
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|
89 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00668
|
|
90 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00033
|
|
91 14D-2 -0.00001 0.00000 0.00000 -0.00033 0.00000
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|
92 15F 0 0.00000 -0.00449 -0.00072 0.00000 0.00000
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93 15F+1 -0.00025 0.00000 0.00000 0.00497 0.00000
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94 15F-1 0.00000 0.00000 0.00000 0.00000 0.00497
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95 15F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
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96 15F-2 0.00000 0.00000 0.00000 -0.00001 0.00000
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97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
98 15F-3 0.00000 0.00010 -0.00006 0.00000 0.00000
|
|
99 16F 0 0.00000 -0.00289 -0.00131 0.00000 0.00000
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|
100 16F+1 0.00031 0.00000 0.00000 0.00300 0.00000
|
|
101 16F-1 0.00000 0.00000 0.00000 0.00000 0.00300
|
|
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00030 0.00000
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|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
105 16F-3 0.00000 -0.00001 -0.00002 0.00000 0.00000
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|
106 17G 0 0.00000 0.00160 0.00016 0.00000 0.00000
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|
107 17G+1 0.00003 0.00000 0.00000 -0.00157 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.00000 -0.00157
|
|
109 17G+2 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
110 17G-2 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
112 17G-3 0.00000 -0.00004 0.00002 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
114 17G-4 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
115 3 H 1S 0.00000 0.01366 0.03147 0.00000 0.05690
|
|
116 2S 0.00000 0.02958 0.07754 0.00000 0.15347
|
|
117 3S 0.00000 0.02732 0.08327 0.00000 0.20506
|
|
118 4S 0.00000 0.00235 0.00619 0.00000 0.05514
|
|
119 5PX 0.00000 0.00000 0.00000 0.00181 0.00000
|
|
120 5PY 0.00000 -0.00156 -0.00321 0.00000 -0.00321
|
|
121 5PZ 0.00000 0.00062 0.00072 0.00000 0.00156
|
|
122 6PX -0.00001 0.00000 0.00000 0.00505 0.00000
|
|
123 6PY 0.00000 -0.00204 -0.00851 0.00000 -0.01522
|
|
124 6PZ 0.00000 0.00235 0.00161 0.00000 0.00819
|
|
125 7PX 0.00005 0.00000 0.00000 0.00895 0.00000
|
|
126 7PY 0.00000 -0.00061 -0.00509 0.00000 -0.01010
|
|
127 7PZ 0.00000 0.00034 0.00056 0.00000 0.00358
|
|
128 8D 0 0.00000 0.00001 -0.00041 0.00000 -0.00026
|
|
129 8D+1 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
130 8D-1 0.00000 -0.00025 -0.00035 0.00000 -0.00096
|
|
131 8D+2 0.00000 -0.00024 -0.00070 0.00000 -0.00112
|
|
132 8D-2 0.00000 0.00000 0.00000 -0.00069 0.00000
|
|
133 9D 0 0.00000 0.00014 -0.00072 0.00000 -0.00115
|
|
134 9D+1 0.00001 0.00000 0.00000 0.00092 0.00000
|
|
135 9D-1 0.00000 -0.00086 -0.00049 0.00000 -0.00261
|
|
136 9D+2 0.00000 -0.00039 -0.00134 0.00000 -0.00247
|
|
137 9D-2 0.00000 0.00000 0.00000 -0.00142 0.00000
|
|
138 10F 0 0.00000 -0.00008 -0.00011 0.00000 -0.00039
|
|
139 10F+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
140 10F-1 0.00000 -0.00014 0.00015 0.00000 0.00012
|
|
141 10F+2 0.00000 -0.00007 -0.00003 0.00000 -0.00037
|
|
142 10F-2 -0.00001 0.00000 0.00000 -0.00020 0.00000
|
|
143 10F+3 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
144 10F-3 0.00000 0.00009 0.00016 0.00000 0.00051
|
|
145 4 H 1S 0.00000 0.01366 0.03147 0.04928 -0.02845
|
|
146 2S 0.00002 0.02958 0.07754 0.13290 -0.07673
|
|
147 3S -0.00016 0.02732 0.08327 0.17759 -0.10253
|
|
148 4S 0.00005 0.00235 0.00619 0.04775 -0.02757
|
|
149 5PX 0.00000 -0.00135 -0.00278 -0.00196 0.00217
|
|
150 5PY 0.00000 0.00078 0.00161 0.00217 0.00055
|
|
151 5PZ -0.00001 0.00062 0.00072 0.00135 -0.00078
|
|
152 6PX 0.00001 -0.00177 -0.00737 -0.01015 0.00878
|
|
153 6PY -0.00001 0.00102 0.00426 0.00878 -0.00002
|
|
154 6PZ 0.00005 0.00235 0.00161 0.00709 -0.00410
|
|
155 7PX 0.00008 -0.00053 -0.00441 -0.00533 0.00825
|
|
156 7PY -0.00001 0.00031 0.00255 0.00825 0.00419
|
|
157 7PZ -0.00005 0.00034 0.00056 0.00310 -0.00179
|
|
158 8D 0 0.00001 0.00001 -0.00041 -0.00023 0.00013
|
|
159 8D+1 0.00000 -0.00021 -0.00030 -0.00069 0.00047
|
|
160 8D-1 0.00000 0.00012 0.00017 0.00047 -0.00015
|
|
161 8D+2 0.00000 0.00012 0.00035 0.00018 -0.00080
|
|
162 8D-2 0.00000 -0.00021 -0.00060 -0.00101 0.00018
|
|
163 9D 0 -0.00001 0.00014 -0.00072 -0.00100 0.00058
|
|
164 9D+1 -0.00002 -0.00075 -0.00042 -0.00172 0.00153
|
|
165 9D-1 0.00001 0.00043 0.00024 0.00153 0.00004
|
|
166 9D+2 -0.00001 0.00019 0.00067 0.00046 -0.00168
|
|
167 9D-2 0.00002 -0.00033 -0.00116 -0.00221 0.00046
|
|
168 10F 0 -0.00001 -0.00008 -0.00011 -0.00034 0.00019
|
|
169 10F+1 0.00000 -0.00012 0.00013 0.00007 -0.00008
|
|
170 10F-1 0.00000 0.00007 -0.00007 -0.00008 -0.00002
|
|
171 10F+2 0.00000 0.00004 0.00002 0.00007 -0.00024
|
|
172 10F-2 0.00000 -0.00006 -0.00003 -0.00033 0.00007
|
|
173 10F+3 0.00000 0.00000 0.00000 0.00014 0.00024
|
|
174 10F-3 0.00000 0.00009 0.00016 0.00045 -0.00026
|
|
175 5 H 1S 0.00000 0.01366 0.03147 -0.04928 -0.02845
|
|
176 2S -0.00002 0.02958 0.07754 -0.13290 -0.07673
|
|
177 3S 0.00016 0.02732 0.08327 -0.17759 -0.10253
|
|
178 4S -0.00005 0.00235 0.00619 -0.04775 -0.02757
|
|
179 5PX 0.00000 0.00135 0.00278 -0.00196 -0.00217
|
|
180 5PY 0.00000 0.00078 0.00161 -0.00217 0.00055
|
|
181 5PZ 0.00001 0.00062 0.00072 -0.00135 -0.00078
|
|
182 6PX 0.00001 0.00177 0.00737 -0.01015 -0.00878
|
|
183 6PY 0.00001 0.00102 0.00426 -0.00878 -0.00002
|
|
184 6PZ -0.00005 0.00235 0.00161 -0.00709 -0.00410
|
|
185 7PX 0.00008 0.00053 0.00441 -0.00533 -0.00825
|
|
186 7PY 0.00001 0.00031 0.00255 -0.00825 0.00419
|
|
187 7PZ 0.00005 0.00034 0.00056 -0.00310 -0.00179
|
|
188 8D 0 -0.00001 0.00001 -0.00041 0.00023 0.00013
|
|
189 8D+1 0.00000 0.00021 0.00030 -0.00069 -0.00047
|
|
190 8D-1 0.00000 0.00012 0.00017 -0.00047 -0.00015
|
|
191 8D+2 0.00000 0.00012 0.00035 -0.00018 -0.00080
|
|
192 8D-2 0.00000 0.00021 0.00060 -0.00101 -0.00018
|
|
193 9D 0 0.00001 0.00014 -0.00072 0.00100 0.00058
|
|
194 9D+1 -0.00002 0.00075 0.00042 -0.00172 -0.00153
|
|
195 9D-1 -0.00001 0.00043 0.00024 -0.00153 0.00004
|
|
196 9D+2 0.00001 0.00019 0.00067 -0.00046 -0.00168
|
|
197 9D-2 0.00002 0.00033 0.00116 -0.00221 -0.00046
|
|
198 10F 0 0.00001 -0.00008 -0.00011 0.00034 0.00019
|
|
199 10F+1 0.00000 0.00012 -0.00013 0.00007 0.00008
|
|
200 10F-1 0.00000 0.00007 -0.00007 0.00008 -0.00002
|
|
201 10F+2 0.00000 0.00004 0.00002 -0.00007 -0.00024
|
|
202 10F-2 0.00000 0.00006 0.00003 -0.00033 -0.00007
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00014 -0.00024
|
|
204 10F-3 0.00000 0.00009 0.00016 -0.00045 -0.00026
|
|
11 12 13 14 15
|
|
(A1)--O (E)--O (E)--O (A1)--V (A1)--V
|
|
Eigenvalues -- -0.54181 -0.43559 -0.43559 0.10746 0.16106
|
|
1 1 C 1S 0.00073 0.00000 0.00000 -0.04841 0.01640
|
|
2 2S -0.00048 0.00000 0.00000 0.08069 -0.02178
|
|
3 3S 0.01222 0.00000 0.00000 -0.06210 -0.03125
|
|
4 4S -0.04905 0.00000 0.00000 1.45755 0.63681
|
|
5 5S -0.00759 0.00000 0.00000 5.25112 -0.25681
|
|
6 6PX 0.00000 0.00000 -0.04000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.04000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.08558 0.00000 0.00000 0.00622 -0.06689
|
|
9 7PX 0.00000 0.00000 -0.07787 0.00000 0.00000
|
|
10 7PY 0.00000 -0.07787 0.00000 0.00000 0.00000
|
|
11 7PZ -0.16823 0.00000 0.00000 -0.01778 -0.04797
|
|
12 8PX 0.00000 0.00000 -0.08406 0.00000 0.00000
|
|
13 8PY 0.00000 -0.08406 0.00000 0.00000 0.00000
|
|
14 8PZ -0.21285 0.00000 0.00000 -0.30170 -1.13721
|
|
15 9PX 0.00000 0.00000 -0.03985 0.00000 0.00000
|
|
16 9PY 0.00000 -0.03985 0.00000 0.00000 0.00000
|
|
17 9PZ -0.05132 0.00000 0.00000 -0.14561 -2.52150
|
|
18 10D 0 -0.00481 0.00000 0.00000 -0.00089 0.00963
|
|
19 10D+1 0.00000 0.00000 0.00377 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00377 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00274 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00274 0.00000 0.00000
|
|
23 11D 0 -0.02542 0.00000 0.00000 -0.03677 -0.01723
|
|
24 11D+1 0.00000 0.00000 0.01367 0.00000 0.00000
|
|
25 11D-1 0.00000 0.01367 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00697 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00697 0.00000 0.00000
|
|
28 12D 0 -0.01952 0.00000 0.00000 -0.09556 -0.55915
|
|
29 12D+1 0.00000 0.00000 0.01597 0.00000 0.00000
|
|
30 12D-1 0.00000 0.01597 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00467 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00467 0.00000 0.00000
|
|
33 13F 0 -0.00148 0.00000 0.00000 -0.00197 0.00554
|
|
34 13F+1 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00124 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00049 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00073 0.00000 0.00000 -0.00300 -0.00031
|
|
40 14F 0 -0.00810 0.00000 0.00000 0.06799 -0.02652
|
|
41 14F+1 0.00000 0.00000 0.00440 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00440 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00070 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00073 0.00000 0.00000 -0.05645 -0.01225
|
|
47 15G 0 -0.00189 0.00000 0.00000 0.00229 -0.01291
|
|
48 15G+1 0.00000 0.00000 0.00085 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00085 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00002 0.00000 0.00000 0.00545 0.00716
|
|
54 15G+4 0.00000 -0.00041 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
56 2 Cl 1S 0.01435 0.00000 0.00000 -0.00254 0.02691
|
|
57 2S -0.02679 0.00000 0.00000 0.00441 -0.04902
|
|
58 3S 0.08224 0.00000 0.00000 -0.01457 0.15818
|
|
59 4S 0.05968 0.00000 0.00000 -0.01108 0.14903
|
|
60 5S 0.11707 0.00000 0.00000 0.11967 -0.29408
|
|
61 6S 0.11604 0.00000 0.00000 -0.80345 3.18328
|
|
62 7PX 0.00000 0.00000 -0.24028 0.00000 0.00000
|
|
63 7PY 0.00000 -0.24028 0.00000 0.00000 0.00000
|
|
64 7PZ -0.20043 0.00000 0.00000 -0.04249 0.06136
|
|
65 8PX 0.00000 0.00000 0.02748 0.00000 0.00000
|
|
66 8PY 0.00000 0.02748 0.00000 0.00000 0.00000
|
|
67 8PZ 0.01806 0.00000 0.00000 0.01358 -0.03039
|
|
68 9PX 0.00000 0.00000 0.35684 0.00000 0.00000
|
|
69 9PY 0.00000 0.35684 0.00000 0.00000 0.00000
|
|
70 9PZ 0.28871 0.00000 0.00000 0.01464 0.03623
|
|
71 10PX 0.00000 0.00000 0.47445 0.00000 0.00000
|
|
72 10PY 0.00000 0.47445 0.00000 0.00000 0.00000
|
|
73 10PZ 0.36543 0.00000 0.00000 0.32104 -0.74691
|
|
74 11PX 0.00000 0.00000 0.25816 0.00000 0.00000
|
|
75 11PY 0.00000 0.25816 0.00000 0.00000 0.00000
|
|
76 11PZ 0.14031 0.00000 0.00000 0.46600 -1.79333
|
|
77 12D 0 -0.03792 0.00000 0.00000 -0.07459 0.44572
|
|
78 12D+1 0.00000 0.00000 -0.00367 0.00000 0.00000
|
|
79 12D-1 0.00000 -0.00367 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00142 0.00000 0.00000 0.00000
|
|
81 12D-2 0.00000 0.00000 0.00142 0.00000 0.00000
|
|
82 13D 0 -0.02928 0.00000 0.00000 0.01544 -0.04503
|
|
83 13D+1 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00051 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 0.00060 0.00000 0.00000 0.00000
|
|
86 13D-2 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
87 14D 0 -0.01917 0.00000 0.00000 0.01889 -0.02070
|
|
88 14D+1 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00049 0.00000 0.00000 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
92 15F 0 0.00999 0.00000 0.00000 0.01985 -0.10985
|
|
93 15F+1 0.00000 0.00000 0.00431 0.00000 0.00000
|
|
94 15F-1 0.00000 0.00431 0.00000 0.00000 0.00000
|
|
95 15F+2 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00004 0.00000 0.00000 -0.00764 -0.00208
|
|
99 16F 0 0.00567 0.00000 0.00000 -0.00143 0.01395
|
|
100 16F+1 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00093 0.00000 0.00000 0.00000
|
|
102 16F+2 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 -0.00002 0.00000 0.00000 0.00252 0.00066
|
|
106 17G 0 -0.00229 0.00000 0.00000 -0.00383 0.01326
|
|
107 17G+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
110 17G-2 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 -0.00002 0.00000 0.00000 0.00135 0.00055
|
|
113 17G+4 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
115 3 H 1S 0.01622 -0.02582 0.00000 0.00290 -0.00022
|
|
116 2S 0.04462 -0.06969 0.00000 -0.02007 -0.01153
|
|
117 3S 0.06835 -0.11855 0.00000 -0.87091 -0.59902
|
|
118 4S 0.03132 -0.05295 0.00000 -1.55487 -0.74287
|
|
119 5PX 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
120 5PY -0.00130 0.00123 0.00000 -0.00174 -0.00144
|
|
121 5PZ -0.00091 -0.00033 0.00000 0.00030 -0.00125
|
|
122 6PX 0.00000 0.00000 -0.00150 0.00000 0.00000
|
|
123 6PY -0.00569 0.00667 0.00000 0.01372 0.00872
|
|
124 6PZ -0.00350 -0.00084 0.00000 0.00068 -0.01439
|
|
125 7PX 0.00000 0.00000 -0.00324 0.00000 0.00000
|
|
126 7PY -0.00983 0.00711 0.00000 0.42829 0.27253
|
|
127 7PZ -0.00674 -0.00096 0.00000 -0.13692 -0.00041
|
|
128 8D 0 -0.00043 0.00027 0.00000 -0.00084 -0.00285
|
|
129 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
130 8D-1 0.00023 0.00033 0.00000 -0.00163 0.00008
|
|
131 8D+2 -0.00038 0.00047 0.00000 -0.00235 -0.00037
|
|
132 8D-2 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
133 9D 0 -0.00207 0.00106 0.00000 0.01663 0.03062
|
|
134 9D+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
135 9D-1 0.00107 0.00058 0.00000 0.02218 -0.00271
|
|
136 9D+2 -0.00139 0.00147 0.00000 0.03561 0.01866
|
|
137 9D-2 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
138 10F 0 0.00005 0.00018 0.00000 0.00133 -0.00071
|
|
139 10F+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
140 10F-1 0.00042 -0.00008 0.00000 -0.00078 -0.00314
|
|
141 10F+2 0.00005 0.00016 0.00000 0.00154 -0.00180
|
|
142 10F-2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
144 10F-3 0.00011 -0.00021 0.00000 -0.00184 -0.00142
|
|
145 4 H 1S 0.01622 0.01291 -0.02236 0.00290 -0.00022
|
|
146 2S 0.04462 0.03485 -0.06035 -0.02007 -0.01153
|
|
147 3S 0.06835 0.05927 -0.10266 -0.87091 -0.59902
|
|
148 4S 0.03132 0.02648 -0.04586 -1.55487 -0.74287
|
|
149 5PX -0.00112 -0.00084 0.00075 -0.00151 -0.00125
|
|
150 5PY 0.00065 -0.00022 -0.00084 0.00087 0.00072
|
|
151 5PZ -0.00091 0.00016 -0.00028 0.00030 -0.00125
|
|
152 6PX -0.00493 -0.00354 0.00463 0.01188 0.00755
|
|
153 6PY 0.00285 0.00055 -0.00354 -0.00686 -0.00436
|
|
154 6PZ -0.00350 0.00042 -0.00073 0.00068 -0.01439
|
|
155 7PX -0.00851 -0.00448 0.00453 0.37091 0.23602
|
|
156 7PY 0.00491 -0.00065 -0.00448 -0.21415 -0.13626
|
|
157 7PZ -0.00674 0.00048 -0.00083 -0.13692 -0.00041
|
|
158 8D 0 -0.00043 -0.00014 0.00024 -0.00084 -0.00285
|
|
159 8D+1 0.00020 -0.00015 0.00024 -0.00141 0.00007
|
|
160 8D-1 -0.00011 0.00007 -0.00015 0.00082 -0.00004
|
|
161 8D+2 0.00019 0.00031 -0.00010 0.00118 0.00018
|
|
162 8D-2 -0.00033 -0.00010 0.00042 -0.00204 -0.00032
|
|
163 9D 0 -0.00207 -0.00053 0.00092 0.01663 0.03062
|
|
164 9D+1 0.00093 -0.00011 0.00052 0.01921 -0.00235
|
|
165 9D-1 -0.00053 0.00039 -0.00011 -0.01109 0.00136
|
|
166 9D+2 0.00070 0.00071 -0.00044 -0.01781 -0.00933
|
|
167 9D-2 -0.00120 -0.00044 0.00122 0.03084 0.01616
|
|
168 10F 0 0.00005 -0.00009 0.00015 0.00133 -0.00071
|
|
169 10F+1 0.00036 0.00007 -0.00004 -0.00067 -0.00272
|
|
170 10F-1 -0.00021 0.00003 0.00007 0.00039 0.00157
|
|
171 10F+2 -0.00003 0.00002 -0.00008 -0.00077 0.00090
|
|
172 10F-2 0.00005 -0.00008 0.00011 0.00133 -0.00156
|
|
173 10F+3 0.00000 -0.00009 -0.00005 0.00000 0.00000
|
|
174 10F-3 0.00011 0.00010 -0.00018 -0.00184 -0.00142
|
|
175 5 H 1S 0.01622 0.01291 0.02236 0.00290 -0.00022
|
|
176 2S 0.04462 0.03485 0.06035 -0.02007 -0.01153
|
|
177 3S 0.06835 0.05927 0.10266 -0.87091 -0.59902
|
|
178 4S 0.03132 0.02648 0.04586 -1.55487 -0.74287
|
|
179 5PX 0.00112 0.00084 0.00075 0.00151 0.00125
|
|
180 5PY 0.00065 -0.00022 0.00084 0.00087 0.00072
|
|
181 5PZ -0.00091 0.00016 0.00028 0.00030 -0.00125
|
|
182 6PX 0.00493 0.00354 0.00463 -0.01188 -0.00755
|
|
183 6PY 0.00285 0.00055 0.00354 -0.00686 -0.00436
|
|
184 6PZ -0.00350 0.00042 0.00073 0.00068 -0.01439
|
|
185 7PX 0.00851 0.00448 0.00453 -0.37091 -0.23602
|
|
186 7PY 0.00491 -0.00065 0.00448 -0.21415 -0.13626
|
|
187 7PZ -0.00674 0.00048 0.00083 -0.13692 -0.00041
|
|
188 8D 0 -0.00043 -0.00014 -0.00024 -0.00084 -0.00285
|
|
189 8D+1 -0.00020 0.00015 0.00024 0.00141 -0.00007
|
|
190 8D-1 -0.00011 0.00007 0.00015 0.00082 -0.00004
|
|
191 8D+2 0.00019 0.00031 0.00010 0.00118 0.00018
|
|
192 8D-2 0.00033 0.00010 0.00042 0.00204 0.00032
|
|
193 9D 0 -0.00207 -0.00053 -0.00092 0.01663 0.03062
|
|
194 9D+1 -0.00093 0.00011 0.00052 -0.01921 0.00235
|
|
195 9D-1 -0.00053 0.00039 0.00011 -0.01109 0.00136
|
|
196 9D+2 0.00070 0.00071 0.00044 -0.01781 -0.00933
|
|
197 9D-2 0.00120 0.00044 0.00122 -0.03084 -0.01616
|
|
198 10F 0 0.00005 -0.00009 -0.00015 0.00133 -0.00071
|
|
199 10F+1 -0.00036 -0.00007 -0.00004 0.00067 0.00272
|
|
200 10F-1 -0.00021 0.00003 -0.00007 0.00039 0.00157
|
|
201 10F+2 -0.00003 0.00002 0.00008 -0.00077 0.00090
|
|
202 10F-2 -0.00005 0.00008 0.00011 -0.00133 0.00156
|
|
203 10F+3 0.00000 0.00009 -0.00005 0.00000 0.00000
|
|
204 10F-3 0.00011 0.00010 0.00018 -0.00184 -0.00142
|
|
16 17 18 19 20
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.17591 0.17591 0.28452 0.28635 0.28635
|
|
1 1 C 1S 0.00000 0.00000 0.02548 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.04567 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.00888 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.86466 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.06264 0.00000 0.00000
|
|
6 6PX -0.05930 0.00000 0.00000 0.00000 0.03665
|
|
7 6PY 0.00000 -0.05930 0.00000 0.03665 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.09065 0.00000 0.00000
|
|
9 7PX -0.09987 0.00000 0.00000 0.00000 -0.00407
|
|
10 7PY 0.00000 -0.09987 0.00000 -0.00407 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.21928 0.00000 0.00000
|
|
12 8PX -0.78521 0.00000 0.00000 0.00000 -2.70755
|
|
13 8PY 0.00000 -0.78521 0.00000 -2.70755 0.00000
|
|
14 8PZ 0.00000 0.00000 0.22040 0.00000 0.00000
|
|
15 9PX -2.31572 0.00000 0.00000 0.00000 -4.09340
|
|
16 9PY 0.00000 -2.31572 0.00000 -4.09340 0.00000
|
|
17 9PZ 0.00000 0.00000 2.20275 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00343 0.00000 0.00000
|
|
19 10D+1 -0.00134 0.00000 0.00000 0.00000 -0.00705
|
|
20 10D-1 0.00000 -0.00134 0.00000 -0.00705 0.00000
|
|
21 10D+2 0.00000 0.00099 0.00000 -0.01751 0.00000
|
|
22 10D-2 0.00099 0.00000 0.00000 0.00000 -0.01751
|
|
23 11D 0 0.00000 0.00000 -0.01314 0.00000 0.00000
|
|
24 11D+1 0.00278 0.00000 0.00000 0.00000 0.14311
|
|
25 11D-1 0.00000 0.00278 0.00000 0.14311 0.00000
|
|
26 11D+2 0.00000 -0.01205 0.00000 0.21063 0.00000
|
|
27 11D-2 -0.01205 0.00000 0.00000 0.00000 0.21063
|
|
28 12D 0 0.00000 0.00000 0.58694 0.00000 0.00000
|
|
29 12D+1 0.14703 0.00000 0.00000 0.00000 0.52028
|
|
30 12D-1 0.00000 0.14703 0.00000 0.52028 0.00000
|
|
31 12D+2 0.00000 0.26189 0.00000 1.22499 0.00000
|
|
32 12D-2 0.26189 0.00000 0.00000 0.00000 1.22499
|
|
33 13F 0 0.00000 0.00000 -0.01154 0.00000 0.00000
|
|
34 13F+1 -0.00044 0.00000 0.00000 0.00000 0.00884
|
|
35 13F-1 0.00000 -0.00044 0.00000 0.00884 0.00000
|
|
36 13F+2 0.00000 0.00149 0.00000 -0.01083 0.00000
|
|
37 13F-2 0.00149 0.00000 0.00000 0.00000 -0.01083
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.05682 0.00000 0.00000
|
|
41 14F+1 0.00996 0.00000 0.00000 0.00000 0.06535
|
|
42 14F-1 0.00000 0.00996 0.00000 0.06535 0.00000
|
|
43 14F+2 0.00000 0.00653 0.00000 -0.06700 0.00000
|
|
44 14F-2 0.00653 0.00000 0.00000 0.00000 -0.06700
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00808 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00528 0.00000 0.00000
|
|
48 15G+1 -0.00060 0.00000 0.00000 0.00000 -0.01342
|
|
49 15G-1 0.00000 -0.00060 0.00000 -0.01342 0.00000
|
|
50 15G+2 0.00000 -0.00186 0.00000 -0.00947 0.00000
|
|
51 15G-2 -0.00186 0.00000 0.00000 0.00000 -0.00947
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.00079 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.00277 0.00000 -0.01723 0.00000
|
|
55 15G-4 0.00277 0.00000 0.00000 0.00000 0.01723
|
|
56 2 Cl 1S 0.00000 0.00000 0.00707 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.00561 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.05042 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.10903 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 0.13753 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 -2.13639 0.00000 0.00000
|
|
62 7PX 0.00466 0.00000 0.00000 0.00000 -0.02542
|
|
63 7PY 0.00000 0.00466 0.00000 -0.02542 0.00000
|
|
64 7PZ 0.00000 0.00000 0.06593 0.00000 0.00000
|
|
65 8PX -0.00516 0.00000 0.00000 0.00000 0.01947
|
|
66 8PY 0.00000 -0.00516 0.00000 0.01947 0.00000
|
|
67 8PZ 0.00000 0.00000 0.03373 0.00000 0.00000
|
|
68 9PX 0.00695 0.00000 0.00000 0.00000 -0.01672
|
|
69 9PY 0.00000 0.00695 0.00000 -0.01672 0.00000
|
|
70 9PZ 0.00000 0.00000 -0.29594 0.00000 0.00000
|
|
71 10PX -0.05220 0.00000 0.00000 0.00000 0.22585
|
|
72 10PY 0.00000 -0.05220 0.00000 0.22585 0.00000
|
|
73 10PZ 0.00000 0.00000 0.80295 0.00000 0.00000
|
|
74 11PX 0.28987 0.00000 0.00000 0.00000 0.57724
|
|
75 11PY 0.00000 0.28987 0.00000 0.57724 0.00000
|
|
76 11PZ 0.00000 0.00000 0.10527 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 -0.52031 0.00000 0.00000
|
|
78 12D+1 -0.01810 0.00000 0.00000 0.00000 -0.20672
|
|
79 12D-1 0.00000 -0.01810 0.00000 -0.20672 0.00000
|
|
80 12D+2 0.00000 -0.01516 0.00000 -0.17643 0.00000
|
|
81 12D-2 -0.01516 0.00000 0.00000 0.00000 -0.17643
|
|
82 13D 0 0.00000 0.00000 -0.08532 0.00000 0.00000
|
|
83 13D+1 0.02441 0.00000 0.00000 0.00000 0.06568
|
|
84 13D-1 0.00000 0.02441 0.00000 0.06568 0.00000
|
|
85 13D+2 0.00000 -0.01468 0.00000 0.01441 0.00000
|
|
86 13D-2 -0.01468 0.00000 0.00000 0.00000 0.01441
|
|
87 14D 0 0.00000 0.00000 -0.05270 0.00000 0.00000
|
|
88 14D+1 0.00788 0.00000 0.00000 0.00000 0.00155
|
|
89 14D-1 0.00000 0.00788 0.00000 0.00155 0.00000
|
|
90 14D+2 0.00000 -0.00530 0.00000 -0.02325 0.00000
|
|
91 14D-2 -0.00530 0.00000 0.00000 0.00000 -0.02325
|
|
92 15F 0 0.00000 0.00000 0.04702 0.00000 0.00000
|
|
93 15F+1 -0.00052 0.00000 0.00000 0.00000 0.04949
|
|
94 15F-1 0.00000 -0.00052 0.00000 0.04949 0.00000
|
|
95 15F+2 0.00000 0.00252 0.00000 0.04957 0.00000
|
|
96 15F-2 0.00252 0.00000 0.00000 0.00000 0.04957
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.01205 0.00000 0.00000
|
|
100 16F+1 -0.00239 0.00000 0.00000 0.00000 -0.00764
|
|
101 16F-1 0.00000 -0.00239 0.00000 -0.00764 0.00000
|
|
102 16F+2 0.00000 0.00135 0.00000 -0.00795 0.00000
|
|
103 16F-2 0.00135 0.00000 0.00000 0.00000 -0.00795
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 -0.01050 0.00000 0.00000
|
|
107 17G+1 0.00077 0.00000 0.00000 0.00000 -0.00530
|
|
108 17G-1 0.00000 0.00077 0.00000 -0.00530 0.00000
|
|
109 17G+2 0.00000 -0.00146 0.00000 -0.00607 0.00000
|
|
110 17G-2 -0.00146 0.00000 0.00000 0.00000 -0.00607
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
113 17G+4 0.00000 -0.00021 0.00000 -0.00059 0.00000
|
|
114 17G-4 0.00021 0.00000 0.00000 0.00000 0.00059
|
|
115 3 H 1S 0.00000 -0.00212 0.00837 0.02192 0.00000
|
|
116 2S 0.00000 0.02026 0.00855 0.02286 0.00000
|
|
117 3S 0.00000 0.72130 0.53561 4.77440 0.00000
|
|
118 4S 0.00000 3.54343 -0.02011 1.93573 0.00000
|
|
119 5PX 0.00101 0.00000 0.00000 0.00000 -0.00193
|
|
120 5PY 0.00000 -0.00417 0.00292 0.02789 0.00000
|
|
121 5PZ 0.00000 0.00091 -0.00884 -0.00736 0.00000
|
|
122 6PX -0.01440 0.00000 0.00000 0.00000 -0.01219
|
|
123 6PY 0.00000 0.04385 -0.01799 -0.23616 0.00000
|
|
124 6PZ 0.00000 -0.01404 0.04430 0.07067 0.00000
|
|
125 7PX 0.07580 0.00000 0.00000 0.00000 0.00909
|
|
126 7PY 0.00000 -0.44925 -0.12081 -1.23294 0.00000
|
|
127 7PZ 0.00000 0.18481 -0.14607 0.66230 0.00000
|
|
128 8D 0 0.00000 0.00140 0.00375 -0.00562 0.00000
|
|
129 8D+1 -0.00002 0.00000 0.00000 0.00000 0.00358
|
|
130 8D-1 0.00000 0.00302 -0.00034 0.00100 0.00000
|
|
131 8D+2 0.00000 0.00373 -0.00180 -0.00060 0.00000
|
|
132 8D-2 0.00047 0.00000 0.00000 0.00000 0.00226
|
|
133 9D 0 0.00000 -0.00654 -0.02942 -0.01939 0.00000
|
|
134 9D+1 0.00045 0.00000 0.00000 0.00000 -0.01636
|
|
135 9D-1 0.00000 -0.02346 0.00490 -0.11544 0.00000
|
|
136 9D+2 0.00000 -0.02374 -0.00442 -0.13017 0.00000
|
|
137 9D-2 -0.01147 0.00000 0.00000 0.00000 -0.01942
|
|
138 10F 0 0.00000 -0.00001 0.00011 -0.00613 0.00000
|
|
139 10F+1 -0.00042 0.00000 0.00000 0.00000 -0.00023
|
|
140 10F-1 0.00000 -0.00056 0.00214 0.00133 0.00000
|
|
141 10F+2 0.00000 -0.00070 0.00161 -0.01027 0.00000
|
|
142 10F-2 -0.00128 0.00000 0.00000 0.00000 0.00018
|
|
143 10F+3 -0.00217 0.00000 0.00000 0.00000 -0.00016
|
|
144 10F-3 0.00000 -0.00055 0.00173 0.00911 0.00000
|
|
145 4 H 1S -0.00183 0.00106 0.00837 -0.01096 0.01899
|
|
146 2S 0.01755 -0.01013 0.00855 -0.01143 0.01979
|
|
147 3S 0.62466 -0.36065 0.53561 -2.38720 4.13475
|
|
148 4S 3.06870 -1.77172 -0.02011 -0.96786 1.67639
|
|
149 5PX -0.00287 0.00224 0.00253 -0.01291 0.02043
|
|
150 5PY 0.00224 -0.00028 -0.00146 0.00553 -0.01291
|
|
151 5PZ 0.00079 -0.00046 -0.00884 0.00368 -0.00637
|
|
152 6PX 0.02929 -0.02522 -0.01558 0.09698 -0.18017
|
|
153 6PY -0.02522 0.00016 0.00899 -0.06818 0.09698
|
|
154 6PZ -0.01216 0.00702 0.04430 -0.03534 0.06120
|
|
155 7PX -0.31799 0.22736 -0.10463 0.53781 -0.92243
|
|
156 7PY 0.22736 -0.05546 0.06041 -0.30142 0.53781
|
|
157 7PZ 0.16005 -0.09241 -0.14607 -0.33115 0.57357
|
|
158 8D 0 0.00122 -0.00070 0.00375 0.00281 -0.00487
|
|
159 8D+1 0.00226 -0.00132 -0.00029 0.00112 0.00164
|
|
160 8D-1 -0.00132 0.00074 0.00017 0.00294 0.00112
|
|
161 8D+2 -0.00141 0.00128 0.00090 0.00155 0.00124
|
|
162 8D-2 0.00292 -0.00141 -0.00156 0.00124 0.00012
|
|
163 9D 0 -0.00567 0.00327 -0.02942 0.00969 -0.01679
|
|
164 9D+1 -0.01748 0.01035 0.00425 0.04291 -0.09067
|
|
165 9D-1 0.01035 -0.00552 -0.00245 -0.04113 0.04291
|
|
166 9D+2 0.00531 -0.01454 0.00221 -0.04711 0.04796
|
|
167 9D-2 -0.02067 0.00531 -0.00383 0.04796 -0.10249
|
|
168 10F 0 -0.00001 0.00000 0.00011 0.00307 -0.00531
|
|
169 10F+1 -0.00052 0.00006 0.00185 -0.00067 0.00094
|
|
170 10F-1 0.00006 -0.00045 -0.00107 0.00016 -0.00067
|
|
171 10F+2 -0.00025 -0.00113 -0.00080 -0.00243 0.00453
|
|
172 10F-2 -0.00085 -0.00025 0.00139 0.00453 -0.00766
|
|
173 10F+3 0.00108 0.00188 0.00000 0.00014 0.00008
|
|
174 10F-3 -0.00048 0.00028 0.00173 -0.00455 0.00789
|
|
175 5 H 1S 0.00183 0.00106 0.00837 -0.01096 -0.01899
|
|
176 2S -0.01755 -0.01013 0.00855 -0.01143 -0.01979
|
|
177 3S -0.62466 -0.36065 0.53561 -2.38720 -4.13475
|
|
178 4S -3.06870 -1.77172 -0.02011 -0.96786 -1.67639
|
|
179 5PX -0.00287 -0.00224 -0.00253 0.01291 0.02043
|
|
180 5PY -0.00224 -0.00028 -0.00146 0.00553 0.01291
|
|
181 5PZ -0.00079 -0.00046 -0.00884 0.00368 0.00637
|
|
182 6PX 0.02929 0.02522 0.01558 -0.09698 -0.18017
|
|
183 6PY 0.02522 0.00016 0.00899 -0.06818 -0.09698
|
|
184 6PZ 0.01216 0.00702 0.04430 -0.03534 -0.06120
|
|
185 7PX -0.31799 -0.22736 0.10463 -0.53781 -0.92243
|
|
186 7PY -0.22736 -0.05546 0.06041 -0.30142 -0.53781
|
|
187 7PZ -0.16005 -0.09241 -0.14607 -0.33115 -0.57357
|
|
188 8D 0 -0.00122 -0.00070 0.00375 0.00281 0.00487
|
|
189 8D+1 0.00226 0.00132 0.00029 -0.00112 0.00164
|
|
190 8D-1 0.00132 0.00074 0.00017 0.00294 -0.00112
|
|
191 8D+2 0.00141 0.00128 0.00090 0.00155 -0.00124
|
|
192 8D-2 0.00292 0.00141 0.00156 -0.00124 0.00012
|
|
193 9D 0 0.00567 0.00327 -0.02942 0.00969 0.01679
|
|
194 9D+1 -0.01748 -0.01035 -0.00425 -0.04291 -0.09067
|
|
195 9D-1 -0.01035 -0.00552 -0.00245 -0.04113 -0.04291
|
|
196 9D+2 -0.00531 -0.01454 0.00221 -0.04711 -0.04796
|
|
197 9D-2 -0.02067 -0.00531 0.00383 -0.04796 -0.10249
|
|
198 10F 0 0.00001 0.00000 0.00011 0.00307 0.00531
|
|
199 10F+1 -0.00052 -0.00006 -0.00185 0.00067 0.00094
|
|
200 10F-1 -0.00006 -0.00045 -0.00107 0.00016 0.00067
|
|
201 10F+2 0.00025 -0.00113 -0.00080 -0.00243 -0.00453
|
|
202 10F-2 -0.00085 0.00025 -0.00139 -0.00453 -0.00766
|
|
203 10F+3 0.00108 -0.00188 0.00000 -0.00014 0.00008
|
|
204 10F-3 0.00048 0.00028 0.00173 -0.00455 -0.00789
|
|
21 22 23 24 25
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.33366 0.37840 0.37840 0.46080 0.46080
|
|
1 1 C 1S 0.01817 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.04177 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.37221 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.26641 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 5.88023 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00409 0.00000 -0.05334
|
|
7 6PY 0.00000 0.00409 0.00000 -0.05334 0.00000
|
|
8 6PZ -0.03996 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.01974 0.00000 -0.13421
|
|
10 7PY 0.00000 0.01974 0.00000 -0.13421 0.00000
|
|
11 7PZ -0.24400 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.41710 0.00000 1.64232
|
|
13 8PY 0.00000 0.41710 0.00000 1.64232 0.00000
|
|
14 8PZ 0.51040 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.19920 0.00000 2.20980
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16 9PY 0.00000 -0.19920 0.00000 2.20980 0.00000
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17 9PZ 0.74522 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00127 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 -0.00372 0.00000 -0.01704
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20 10D-1 0.00000 -0.00372 0.00000 -0.01704 0.00000
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21 10D+2 0.00000 -0.00122 0.00000 0.00322 0.00000
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22 10D-2 0.00000 0.00000 -0.00122 0.00000 0.00322
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23 11D 0 -0.00360 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 -0.01754 0.00000 -0.04244
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25 11D-1 0.00000 -0.01754 0.00000 -0.04244 0.00000
|
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26 11D+2 0.00000 -0.01213 0.00000 -0.11635 0.00000
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27 11D-2 0.00000 0.00000 -0.01213 0.00000 -0.11635
|
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28 12D 0 0.45794 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 -0.53440 0.00000 -0.32171
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30 12D-1 0.00000 -0.53440 0.00000 -0.32171 0.00000
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31 12D+2 0.00000 0.03595 0.00000 -0.96935 0.00000
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32 12D-2 0.00000 0.00000 0.03595 0.00000 -0.96935
|
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33 13F 0 0.00060 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00057 0.00000 -0.00476
|
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35 13F-1 0.00000 0.00057 0.00000 -0.00476 0.00000
|
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36 13F+2 0.00000 -0.00071 0.00000 0.00388 0.00000
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37 13F-2 0.00000 0.00000 -0.00071 0.00000 0.00388
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 -0.00714 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.12872 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00900 0.00000 -0.09142
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42 14F-1 0.00000 0.00900 0.00000 -0.09142 0.00000
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43 14F+2 0.00000 0.01917 0.00000 -0.01572 0.00000
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44 14F-2 0.00000 0.00000 0.01917 0.00000 -0.01572
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 -0.09866 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.01799 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 -0.00013 0.00000 0.00184
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49 15G-1 0.00000 -0.00013 0.00000 0.00184 0.00000
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50 15G+2 0.00000 -0.00484 0.00000 0.01281 0.00000
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51 15G-2 0.00000 0.00000 -0.00484 0.00000 0.01281
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00300 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00022 0.00000 0.01684 0.00000
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55 15G-4 0.00000 0.00000 -0.00022 0.00000 -0.01684
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56 2 Cl 1S -0.00383 0.00000 0.00000 0.00000 0.00000
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57 2S 0.01432 0.00000 0.00000 0.00000 0.00000
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58 3S -0.01572 0.00000 0.00000 0.00000 0.00000
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59 4S 0.01427 0.00000 0.00000 0.00000 0.00000
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60 5S 0.47219 0.00000 0.00000 0.00000 0.00000
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61 6S -3.11129 0.00000 0.00000 0.00000 0.00000
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62 7PX 0.00000 0.00000 0.10722 0.00000 -0.04658
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63 7PY 0.00000 0.10722 0.00000 -0.04658 0.00000
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64 7PZ 0.15034 0.00000 0.00000 0.00000 0.00000
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65 8PX 0.00000 0.00000 -0.08207 0.00000 0.01094
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66 8PY 0.00000 -0.08207 0.00000 0.01094 0.00000
|
|
67 8PZ -0.01915 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 0.00000 0.04775 0.00000 0.07063
|
|
69 9PY 0.00000 0.04775 0.00000 0.07063 0.00000
|
|
70 9PZ -0.31865 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 -1.04049 0.00000 0.15581
|
|
72 10PY 0.00000 -1.04049 0.00000 0.15581 0.00000
|
|
73 10PZ 0.07083 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.00000 1.77389 0.00000 -0.41790
|
|
75 11PY 0.00000 1.77389 0.00000 -0.41790 0.00000
|
|
76 11PZ 2.56435 0.00000 0.00000 0.00000 0.00000
|
|
77 12D 0 -0.92072 0.00000 0.00000 0.00000 0.00000
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|
78 12D+1 0.00000 0.00000 -0.08956 0.00000 0.59375
|
|
79 12D-1 0.00000 -0.08956 0.00000 0.59375 0.00000
|
|
80 12D+2 0.00000 -0.02158 0.00000 0.22254 0.00000
|
|
81 12D-2 0.00000 0.00000 -0.02158 0.00000 0.22254
|
|
82 13D 0 0.05798 0.00000 0.00000 0.00000 0.00000
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|
83 13D+1 0.00000 0.00000 0.06114 0.00000 0.00150
|
|
84 13D-1 0.00000 0.06114 0.00000 0.00150 0.00000
|
|
85 13D+2 0.00000 0.00425 0.00000 -0.00931 0.00000
|
|
86 13D-2 0.00000 0.00000 0.00425 0.00000 -0.00931
|
|
87 14D 0 -0.02596 0.00000 0.00000 0.00000 0.00000
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|
88 14D+1 0.00000 0.00000 0.01869 0.00000 0.10055
|
|
89 14D-1 0.00000 0.01869 0.00000 0.10055 0.00000
|
|
90 14D+2 0.00000 -0.00147 0.00000 0.03384 0.00000
|
|
91 14D-2 0.00000 0.00000 -0.00147 0.00000 0.03384
|
|
92 15F 0 0.20432 0.00000 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 0.00000 0.06327 0.00000 -0.03111
|
|
94 15F-1 0.00000 0.06327 0.00000 -0.03111 0.00000
|
|
95 15F+2 0.00000 0.01191 0.00000 -0.03007 0.00000
|
|
96 15F-2 0.00000 0.00000 0.01191 0.00000 -0.03007
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
98 15F-3 -0.00110 0.00000 0.00000 0.00000 0.00000
|
|
99 16F 0 -0.02423 0.00000 0.00000 0.00000 0.00000
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|
100 16F+1 0.00000 0.00000 -0.01812 0.00000 -0.00165
|
|
101 16F-1 0.00000 -0.01812 0.00000 -0.00165 0.00000
|
|
102 16F+2 0.00000 -0.00239 0.00000 0.00414 0.00000
|
|
103 16F-2 0.00000 0.00000 -0.00239 0.00000 0.00414
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00089 0.00000 0.00000 0.00000 0.00000
|
|
106 17G 0 -0.02899 0.00000 0.00000 0.00000 0.00000
|
|
107 17G+1 0.00000 0.00000 -0.00286 0.00000 0.00648
|
|
108 17G-1 0.00000 -0.00286 0.00000 0.00648 0.00000
|
|
109 17G+2 0.00000 -0.00242 0.00000 0.00583 0.00000
|
|
110 17G-2 0.00000 0.00000 -0.00242 0.00000 0.00583
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00005 0.00000 0.00044 0.00000
|
|
114 17G-4 0.00000 0.00000 -0.00005 0.00000 -0.00044
|
|
115 3 H 1S -0.00601 0.00809 0.00000 0.03847 0.00000
|
|
116 2S -0.01868 0.00747 0.00000 0.05711 0.00000
|
|
117 3S -1.06842 -0.35713 0.00000 -2.07484 0.00000
|
|
118 4S -0.50388 -0.65796 0.00000 -2.15508 0.00000
|
|
119 5PX 0.00000 0.00000 0.00195 0.00000 0.00355
|
|
120 5PY -0.00868 0.00059 0.00000 -0.00026 0.00000
|
|
121 5PZ 0.00367 -0.00019 0.00000 -0.01277 0.00000
|
|
122 6PX 0.00000 0.00000 -0.00748 0.00000 -0.02832
|
|
123 6PY 0.06870 -0.00596 0.00000 0.04353 0.00000
|
|
124 6PZ -0.04813 0.00452 0.00000 0.00671 0.00000
|
|
125 7PX 0.00000 0.00000 -0.11576 0.00000 0.08195
|
|
126 7PY 0.26234 0.36492 0.00000 0.93438 0.00000
|
|
127 7PZ -0.12789 0.12034 0.00000 -0.88646 0.00000
|
|
128 8D 0 -0.00070 -0.00343 0.00000 0.00224 0.00000
|
|
129 8D+1 0.00000 0.00000 -0.00228 0.00000 -0.00028
|
|
130 8D-1 0.00115 0.00148 0.00000 -0.00446 0.00000
|
|
131 8D+2 0.00066 -0.00378 0.00000 -0.00330 0.00000
|
|
132 8D-2 0.00000 0.00000 -0.00418 0.00000 0.00183
|
|
133 9D 0 0.00659 0.03305 0.00000 -0.02491 0.00000
|
|
134 9D+1 0.00000 0.00000 0.01117 0.00000 -0.00782
|
|
135 9D-1 0.03862 -0.01493 0.00000 0.10619 0.00000
|
|
136 9D+2 0.02789 0.03299 0.00000 0.05034 0.00000
|
|
137 9D-2 0.00000 0.00000 0.03034 0.00000 0.00793
|
|
138 10F 0 0.00349 -0.00067 0.00000 0.00356 0.00000
|
|
139 10F+1 0.00000 0.00000 -0.00033 0.00000 0.00071
|
|
140 10F-1 0.00229 -0.00291 0.00000 0.00870 0.00000
|
|
141 10F+2 0.00519 -0.00046 0.00000 0.00851 0.00000
|
|
142 10F-2 0.00000 0.00000 -0.00021 0.00000 0.00195
|
|
143 10F+3 0.00000 0.00000 0.00124 0.00000 0.00090
|
|
144 10F-3 -0.00200 -0.00103 0.00000 0.00153 0.00000
|
|
145 4 H 1S -0.00601 -0.00405 0.00701 -0.01924 0.03332
|
|
146 2S -0.01868 -0.00373 0.00647 -0.02856 0.04946
|
|
147 3S -1.06842 0.17857 -0.30929 1.03742 -1.79687
|
|
148 4S -0.50388 0.32898 -0.56981 1.07754 -1.86635
|
|
149 5PX -0.00752 0.00059 0.00093 0.00165 0.00069
|
|
150 5PY 0.00434 0.00161 0.00059 0.00260 0.00165
|
|
151 5PZ 0.00367 0.00009 -0.00016 0.00638 -0.01106
|
|
152 6PX 0.05950 -0.00066 -0.00634 -0.03111 0.02557
|
|
153 6PY -0.03435 -0.00710 -0.00066 -0.01036 -0.03111
|
|
154 6PZ -0.04813 -0.00226 0.00392 -0.00335 0.00581
|
|
155 7PX 0.22719 -0.20814 0.24475 -0.36911 0.72127
|
|
156 7PY -0.13117 0.00441 -0.20814 0.29506 -0.36911
|
|
157 7PZ -0.12789 -0.06017 0.10422 0.44323 -0.76770
|
|
158 8D 0 -0.00070 0.00172 -0.00297 -0.00112 0.00194
|
|
159 8D+1 0.00099 -0.00163 0.00054 0.00181 -0.00341
|
|
160 8D-1 -0.00057 -0.00134 -0.00163 -0.00133 0.00181
|
|
161 8D+2 -0.00033 -0.00408 -0.00018 0.00055 0.00222
|
|
162 8D-2 0.00057 -0.00018 -0.00388 0.00222 -0.00201
|
|
163 9D 0 0.00659 -0.01653 0.02862 0.01246 -0.02157
|
|
164 9D+1 0.03345 0.01130 -0.00841 -0.04937 0.07769
|
|
165 9D-1 -0.01931 0.00464 0.01130 0.02068 -0.04937
|
|
166 9D+2 -0.01395 0.03100 -0.00115 0.01853 -0.01837
|
|
167 9D-2 0.02416 -0.00115 0.03233 -0.01837 0.03974
|
|
168 10F 0 0.00349 0.00034 -0.00058 -0.00178 0.00309
|
|
169 10F+1 0.00198 0.00112 -0.00226 -0.00346 0.00670
|
|
170 10F-1 -0.00115 -0.00098 0.00112 0.00271 -0.00346
|
|
171 10F+2 -0.00259 -0.00027 0.00011 0.00359 -0.00284
|
|
172 10F-2 0.00449 0.00011 -0.00039 -0.00284 0.00687
|
|
173 10F+3 0.00000 -0.00107 -0.00062 -0.00078 -0.00045
|
|
174 10F-3 -0.00200 0.00052 -0.00089 -0.00076 0.00132
|
|
175 5 H 1S -0.00601 -0.00405 -0.00701 -0.01924 -0.03332
|
|
176 2S -0.01868 -0.00373 -0.00647 -0.02856 -0.04946
|
|
177 3S -1.06842 0.17857 0.30929 1.03742 1.79687
|
|
178 4S -0.50388 0.32898 0.56981 1.07754 1.86635
|
|
179 5PX 0.00752 -0.00059 0.00093 -0.00165 0.00069
|
|
180 5PY 0.00434 0.00161 -0.00059 0.00260 -0.00165
|
|
181 5PZ 0.00367 0.00009 0.00016 0.00638 0.01106
|
|
182 6PX -0.05950 0.00066 -0.00634 0.03111 0.02557
|
|
183 6PY -0.03435 -0.00710 0.00066 -0.01036 0.03111
|
|
184 6PZ -0.04813 -0.00226 -0.00392 -0.00335 -0.00581
|
|
185 7PX -0.22719 0.20814 0.24475 0.36911 0.72127
|
|
186 7PY -0.13117 0.00441 0.20814 0.29506 0.36911
|
|
187 7PZ -0.12789 -0.06017 -0.10422 0.44323 0.76770
|
|
188 8D 0 -0.00070 0.00172 0.00297 -0.00112 -0.00194
|
|
189 8D+1 -0.00099 0.00163 0.00054 -0.00181 -0.00341
|
|
190 8D-1 -0.00057 -0.00134 0.00163 -0.00133 -0.00181
|
|
191 8D+2 -0.00033 -0.00408 0.00018 0.00055 -0.00222
|
|
192 8D-2 -0.00057 0.00018 -0.00388 -0.00222 -0.00201
|
|
193 9D 0 0.00659 -0.01653 -0.02862 0.01246 0.02157
|
|
194 9D+1 -0.03345 -0.01130 -0.00841 0.04937 0.07769
|
|
195 9D-1 -0.01931 0.00464 -0.01130 0.02068 0.04937
|
|
196 9D+2 -0.01395 0.03100 0.00115 0.01853 0.01837
|
|
197 9D-2 -0.02416 0.00115 0.03233 0.01837 0.03974
|
|
198 10F 0 0.00349 0.00034 0.00058 -0.00178 -0.00309
|
|
199 10F+1 -0.00198 -0.00112 -0.00226 0.00346 0.00670
|
|
200 10F-1 -0.00115 -0.00098 -0.00112 0.00271 0.00346
|
|
201 10F+2 -0.00259 -0.00027 -0.00011 0.00359 0.00284
|
|
202 10F-2 -0.00449 -0.00011 -0.00039 0.00284 0.00687
|
|
203 10F+3 0.00000 0.00107 -0.00062 0.00078 -0.00045
|
|
204 10F-3 -0.00200 0.00052 0.00089 -0.00076 -0.00132
|
|
26 27 28 29 30
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.47218 0.51307 0.51307 0.55570 0.56193
|
|
1 1 C 1S 0.06310 0.00000 0.00000 -0.04110 0.00000
|
|
2 2S -0.11573 0.00000 0.00000 0.07974 0.00000
|
|
3 3S -0.84459 0.00000 0.00000 -0.15168 0.00000
|
|
4 4S 4.98284 0.00000 0.00000 1.63176 0.00000
|
|
5 5S 12.34012 0.00000 0.00000 1.94828 0.00000
|
|
6 6PX 0.00000 -0.07933 0.00000 0.00000 0.05524
|
|
7 6PY 0.00000 0.00000 -0.07933 0.00000 0.00000
|
|
8 6PZ 0.06193 0.00000 0.00000 0.00526 0.00000
|
|
9 7PX 0.00000 -0.17274 0.00000 0.00000 0.05135
|
|
10 7PY 0.00000 0.00000 -0.17274 0.00000 0.00000
|
|
11 7PZ 0.09037 0.00000 0.00000 0.09357 0.00000
|
|
12 8PX 0.00000 1.80144 0.00000 0.00000 -0.16820
|
|
13 8PY 0.00000 0.00000 1.80144 0.00000 0.00000
|
|
14 8PZ -2.01782 0.00000 0.00000 -1.38885 0.00000
|
|
15 9PX 0.00000 3.52422 0.00000 0.00000 -0.55895
|
|
16 9PY 0.00000 0.00000 3.52422 0.00000 0.00000
|
|
17 9PZ -1.78570 0.00000 0.00000 -1.53395 0.00000
|
|
18 10D 0 0.00563 0.00000 0.00000 0.01331 0.00000
|
|
19 10D+1 0.00000 0.01382 0.00000 0.00000 -0.00783
|
|
20 10D-1 0.00000 0.00000 0.01382 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.01081 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.01081 0.00000 0.00000 0.02024
|
|
23 11D 0 -0.22343 0.00000 0.00000 -0.12770 0.00000
|
|
24 11D+1 0.00000 -0.12381 0.00000 0.00000 0.02104
|
|
25 11D-1 0.00000 0.00000 -0.12381 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.08916 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.08916 0.00000 0.00000 -0.04990
|
|
28 12D 0 -1.12444 0.00000 0.00000 -0.69829 0.00000
|
|
29 12D+1 0.00000 -0.78615 0.00000 0.00000 -0.11807
|
|
30 12D-1 0.00000 0.00000 -0.78615 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -1.12412 0.00000 0.00000
|
|
32 12D-2 0.00000 -1.12412 0.00000 0.00000 -0.26936
|
|
33 13F 0 0.00354 0.00000 0.00000 0.00228 0.00000
|
|
34 13F+1 0.00000 0.00041 0.00000 0.00000 0.00264
|
|
35 13F-1 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00264 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00264 0.00000 0.00000 -0.00730
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.01627 0.00000 0.00000 -0.00666 0.00000
|
|
40 14F 0 0.22718 0.00000 0.00000 0.09540 0.00000
|
|
41 14F+1 0.00000 -0.00843 0.00000 0.00000 -0.01276
|
|
42 14F-1 0.00000 0.00000 -0.00843 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.10402 0.00000 0.00000
|
|
44 14F-2 0.00000 0.10402 0.00000 0.00000 0.12218
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.28699 0.00000 0.00000 -0.16143 0.00000
|
|
47 15G 0 -0.00426 0.00000 0.00000 -0.01270 0.00000
|
|
48 15G+1 0.00000 0.00960 0.00000 0.00000 0.00559
|
|
49 15G-1 0.00000 0.00000 0.00960 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00382 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.00382 0.00000 0.00000 -0.00452
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.03532 0.00000 0.00000 0.03446 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00475 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.00475 0.00000 0.00000 -0.00124
|
|
56 2 Cl 1S -0.00807 0.00000 0.00000 -0.02555 0.00000
|
|
57 2S 0.02114 0.00000 0.00000 0.07959 0.00000
|
|
58 3S -0.04082 0.00000 0.00000 -0.11845 0.00000
|
|
59 4S 0.05521 0.00000 0.00000 0.29801 0.00000
|
|
60 5S -0.30618 0.00000 0.00000 -1.98284 0.00000
|
|
61 6S 0.08286 0.00000 0.00000 3.19380 0.00000
|
|
62 7PX 0.00000 -0.00329 0.00000 0.00000 -0.00924
|
|
63 7PY 0.00000 0.00000 -0.00329 0.00000 0.00000
|
|
64 7PZ -0.02561 0.00000 0.00000 -0.07262 0.00000
|
|
65 8PX 0.00000 0.00635 0.00000 0.00000 0.00683
|
|
66 8PY 0.00000 0.00000 0.00635 0.00000 0.00000
|
|
67 8PZ 0.00073 0.00000 0.00000 -0.00917 0.00000
|
|
68 9PX 0.00000 -0.01447 0.00000 0.00000 -0.00597
|
|
69 9PY 0.00000 0.00000 -0.01447 0.00000 0.00000
|
|
70 9PZ 0.03510 0.00000 0.00000 0.22169 0.00000
|
|
71 10PX 0.00000 0.09037 0.00000 0.00000 0.11948
|
|
72 10PY 0.00000 0.00000 0.09037 0.00000 0.00000
|
|
73 10PZ 0.09036 0.00000 0.00000 -0.20307 0.00000
|
|
74 11PX 0.00000 -0.45214 0.00000 0.00000 -0.05020
|
|
75 11PY 0.00000 0.00000 -0.45214 0.00000 0.00000
|
|
76 11PZ 0.06883 0.00000 0.00000 -1.19939 0.00000
|
|
77 12D 0 0.00110 0.00000 0.00000 0.20481 0.00000
|
|
78 12D+1 0.00000 -0.10958 0.00000 0.00000 0.28896
|
|
79 12D-1 0.00000 0.00000 -0.10958 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00000 -0.52170 0.00000 0.00000
|
|
81 12D-2 0.00000 -0.52170 0.00000 0.00000 -0.66200
|
|
82 13D 0 -0.02957 0.00000 0.00000 -0.01195 0.00000
|
|
83 13D+1 0.00000 -0.00479 0.00000 0.00000 -0.00581
|
|
84 13D-1 0.00000 0.00000 -0.00479 0.00000 0.00000
|
|
85 13D+2 0.00000 0.00000 0.01976 0.00000 0.00000
|
|
86 13D-2 0.00000 0.01976 0.00000 0.00000 0.01184
|
|
87 14D 0 -0.01029 0.00000 0.00000 -0.04273 0.00000
|
|
88 14D+1 0.00000 -0.02289 0.00000 0.00000 0.06369
|
|
89 14D-1 0.00000 0.00000 -0.02289 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00000 -0.10064 0.00000 0.00000
|
|
91 14D-2 0.00000 -0.10064 0.00000 0.00000 -0.12661
|
|
92 15F 0 -0.01506 0.00000 0.00000 -0.12897 0.00000
|
|
93 15F+1 0.00000 -0.00849 0.00000 0.00000 0.02528
|
|
94 15F-1 0.00000 0.00000 -0.00849 0.00000 0.00000
|
|
95 15F+2 0.00000 0.00000 0.00390 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00390 0.00000 0.00000 -0.02006
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 -0.01332 0.00000 0.00000 0.01186 0.00000
|
|
99 16F 0 0.01474 0.00000 0.00000 0.02270 0.00000
|
|
100 16F+1 0.00000 -0.00127 0.00000 0.00000 -0.00378
|
|
101 16F-1 0.00000 0.00000 -0.00127 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00293 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00293 0.00000 0.00000 0.00550
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00484 0.00000 0.00000 -0.00202 0.00000
|
|
106 17G 0 -0.00582 0.00000 0.00000 0.01302 0.00000
|
|
107 17G+1 0.00000 0.00264 0.00000 0.00000 -0.00110
|
|
108 17G-1 0.00000 0.00000 0.00264 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 -0.00324 0.00000 0.00000
|
|
110 17G-2 0.00000 -0.00324 0.00000 0.00000 -0.00302
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00313 0.00000 0.00000 -0.00177 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
114 17G-4 0.00000 -0.00031 0.00000 0.00000 0.00013
|
|
115 3 H 1S 0.02208 0.00000 0.02726 -0.02355 0.00000
|
|
116 2S -0.05031 0.00000 -0.01010 -0.11300 0.00000
|
|
117 3S -4.00178 0.00000 -2.86010 -1.96334 0.00000
|
|
118 4S -2.48673 0.00000 -3.16048 -0.34109 0.00000
|
|
119 5PX 0.00000 -0.01539 0.00000 0.00000 0.01138
|
|
120 5PY -0.00628 0.00000 0.00626 -0.02307 0.00000
|
|
121 5PZ 0.00428 0.00000 0.00717 0.00465 0.00000
|
|
122 6PX 0.00000 0.04722 0.00000 0.00000 -0.01984
|
|
123 6PY 0.18014 0.00000 0.04942 0.16906 0.00000
|
|
124 6PZ -0.05287 0.00000 -0.03895 -0.03903 0.00000
|
|
125 7PX 0.00000 -0.32003 0.00000 0.00000 0.54323
|
|
126 7PY 1.79599 0.00000 1.38422 0.17358 0.00000
|
|
127 7PZ -0.44422 0.00000 -0.14068 0.04344 0.00000
|
|
128 8D 0 -0.00386 0.00000 -0.00208 -0.00061 0.00000
|
|
129 8D+1 0.00000 -0.00333 0.00000 0.00000 0.00022
|
|
130 8D-1 -0.00218 0.00000 -0.00141 0.00398 0.00000
|
|
131 8D+2 -0.00180 0.00000 -0.00443 0.00644 0.00000
|
|
132 8D-2 0.00000 -0.00062 0.00000 0.00000 0.00413
|
|
133 9D 0 0.09107 0.00000 0.05795 0.04440 0.00000
|
|
134 9D+1 0.00000 0.00857 0.00000 0.00000 -0.00127
|
|
135 9D-1 0.07512 0.00000 0.02195 -0.00574 0.00000
|
|
136 9D+2 0.14449 0.00000 0.09031 0.03183 0.00000
|
|
137 9D-2 0.00000 0.02447 0.00000 0.00000 -0.07419
|
|
138 10F 0 0.00319 0.00000 -0.00006 -0.00238 0.00000
|
|
139 10F+1 0.00000 -0.00113 0.00000 0.00000 -0.00446
|
|
140 10F-1 -0.00571 0.00000 -0.00746 -0.00514 0.00000
|
|
141 10F+2 0.00460 0.00000 -0.00268 -0.00022 0.00000
|
|
142 10F-2 0.00000 0.00366 0.00000 0.00000 -0.00039
|
|
143 10F+3 0.00000 0.00410 0.00000 0.00000 -0.01004
|
|
144 10F-3 -0.00862 0.00000 -0.00384 -0.00202 0.00000
|
|
145 4 H 1S 0.02208 0.02361 -0.01363 -0.02355 -0.00967
|
|
146 2S -0.05031 -0.00875 0.00505 -0.11300 -0.12749
|
|
147 3S -4.00178 -2.47692 1.43005 -1.96334 -0.11633
|
|
148 4S -2.48673 -2.73706 1.58024 -0.34109 0.75832
|
|
149 5PX -0.00544 0.00085 -0.00938 -0.01998 -0.00708
|
|
150 5PY 0.00314 -0.00938 -0.00998 0.01154 0.01066
|
|
151 5PZ 0.00428 0.00621 -0.00358 0.00465 -0.00564
|
|
152 6PX 0.15601 0.04887 -0.00096 0.14641 0.06234
|
|
153 6PY -0.09007 -0.00096 0.04777 -0.08453 -0.04745
|
|
154 6PZ -0.05287 -0.03373 0.01947 -0.03903 0.01389
|
|
155 7PX 1.55537 0.95816 -0.73796 0.15032 -0.27156
|
|
156 7PY -0.89799 -0.73796 0.10603 -0.08679 0.47042
|
|
157 7PZ -0.44422 -0.12183 0.07034 0.04344 0.03618
|
|
158 8D 0 -0.00386 -0.00180 0.00104 -0.00061 0.00350
|
|
159 8D+1 -0.00189 -0.00189 -0.00083 0.00345 0.00410
|
|
160 8D-1 0.00109 -0.00083 -0.00285 -0.00199 -0.00224
|
|
161 8D+2 0.00090 0.00165 -0.00157 -0.00322 -0.00089
|
|
162 8D-2 -0.00156 -0.00348 0.00165 0.00557 0.00567
|
|
163 9D 0 0.09107 0.05019 -0.02898 0.04440 -0.01743
|
|
164 9D+1 0.06505 0.01860 -0.00579 -0.00497 -0.03010
|
|
165 9D-1 -0.03756 -0.00579 0.01192 0.00287 0.01665
|
|
166 9D+2 -0.07225 -0.02851 0.04093 -0.01591 -0.01750
|
|
167 9D-2 0.12513 0.07385 -0.02851 0.02757 -0.04388
|
|
168 10F 0 0.00319 -0.00005 0.00003 -0.00238 -0.00039
|
|
169 10F+1 -0.00494 -0.00588 0.00274 -0.00445 0.00154
|
|
170 10F-1 0.00285 0.00274 -0.00271 0.00257 -0.00346
|
|
171 10F+2 -0.00230 0.00274 0.00208 0.00011 0.00163
|
|
172 10F-2 0.00398 -0.00109 0.00274 -0.00019 -0.00321
|
|
173 10F+3 0.00000 -0.00205 -0.00355 0.00000 0.00502
|
|
174 10F-3 -0.00862 -0.00332 0.00192 -0.00202 0.00270
|
|
175 5 H 1S 0.02208 -0.02361 -0.01363 -0.02355 0.00967
|
|
176 2S -0.05031 0.00875 0.00505 -0.11300 0.12749
|
|
177 3S -4.00178 2.47692 1.43005 -1.96334 0.11633
|
|
178 4S -2.48673 2.73706 1.58024 -0.34109 -0.75832
|
|
179 5PX 0.00544 0.00085 0.00938 0.01998 -0.00708
|
|
180 5PY 0.00314 0.00938 -0.00998 0.01154 -0.01066
|
|
181 5PZ 0.00428 -0.00621 -0.00358 0.00465 0.00564
|
|
182 6PX -0.15601 0.04887 0.00096 -0.14641 0.06234
|
|
183 6PY -0.09007 0.00096 0.04777 -0.08453 0.04745
|
|
184 6PZ -0.05287 0.03373 0.01947 -0.03903 -0.01389
|
|
185 7PX -1.55537 0.95816 0.73796 -0.15032 -0.27156
|
|
186 7PY -0.89799 0.73796 0.10603 -0.08679 -0.47042
|
|
187 7PZ -0.44422 0.12183 0.07034 0.04344 -0.03618
|
|
188 8D 0 -0.00386 0.00180 0.00104 -0.00061 -0.00350
|
|
189 8D+1 0.00189 -0.00189 0.00083 -0.00345 0.00410
|
|
190 8D-1 0.00109 0.00083 -0.00285 -0.00199 0.00224
|
|
191 8D+2 0.00090 -0.00165 -0.00157 -0.00322 0.00089
|
|
192 8D-2 0.00156 -0.00348 -0.00165 -0.00557 0.00567
|
|
193 9D 0 0.09107 -0.05019 -0.02898 0.04440 0.01743
|
|
194 9D+1 -0.06505 0.01860 0.00579 0.00497 -0.03010
|
|
195 9D-1 -0.03756 0.00579 0.01192 0.00287 -0.01665
|
|
196 9D+2 -0.07225 0.02851 0.04093 -0.01591 0.01750
|
|
197 9D-2 -0.12513 0.07385 0.02851 -0.02757 -0.04388
|
|
198 10F 0 0.00319 0.00005 0.00003 -0.00238 0.00039
|
|
199 10F+1 0.00494 -0.00588 -0.00274 0.00445 0.00154
|
|
200 10F-1 0.00285 -0.00274 -0.00271 0.00257 0.00346
|
|
201 10F+2 -0.00230 -0.00274 0.00208 0.00011 -0.00163
|
|
202 10F-2 -0.00398 -0.00109 -0.00274 0.00019 -0.00321
|
|
203 10F+3 0.00000 -0.00205 0.00355 0.00000 0.00502
|
|
204 10F-3 -0.00862 0.00332 0.00192 -0.00202 -0.00270
|
|
31 32 33 34 35
|
|
(E)--V (A1)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.56193 0.68578 0.79671 0.79912 0.79912
|
|
1 1 C 1S 0.00000 0.00274 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.02066 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.55316 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.74153 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 9.33987 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.03756 0.00000
|
|
7 6PY 0.05524 0.00000 0.00000 0.00000 -0.03756
|
|
8 6PZ 0.00000 -0.01653 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.13994 0.00000
|
|
10 7PY 0.05135 0.00000 0.00000 0.00000 -0.13994
|
|
11 7PZ 0.00000 -0.16921 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.12358 0.00000
|
|
13 8PY -0.16820 0.00000 0.00000 0.00000 -1.12358
|
|
14 8PZ 0.00000 0.10036 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -1.23982 0.00000
|
|
16 9PY -0.55895 0.00000 0.00000 0.00000 -1.23982
|
|
17 9PZ 0.00000 2.34357 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.01107 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.02375 0.00000
|
|
20 10D-1 -0.00783 0.00000 0.00000 0.00000 -0.02375
|
|
21 10D+2 0.02024 0.00000 0.00000 0.00000 0.00563
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00563 0.00000
|
|
23 11D 0 0.00000 -0.10676 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.19536 0.00000
|
|
25 11D-1 0.02104 0.00000 0.00000 0.00000 0.19536
|
|
26 11D+2 -0.04990 0.00000 0.00000 0.00000 0.08508
|
|
27 11D-2 0.00000 0.00000 0.00000 0.08508 0.00000
|
|
28 12D 0 0.00000 0.25352 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.35070 0.00000
|
|
30 12D-1 -0.11807 0.00000 0.00000 0.00000 0.35070
|
|
31 12D+2 -0.26936 0.00000 0.00000 0.00000 0.29088
|
|
32 12D-2 0.00000 0.00000 0.00000 0.29088 0.00000
|
|
33 13F 0 0.00000 -0.00490 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.01304 0.00000
|
|
35 13F-1 0.00264 0.00000 0.00000 0.00000 0.01304
|
|
36 13F+2 -0.00730 0.00000 0.00000 0.00000 -0.00585
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00585 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00644 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00582 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.22879 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.15932 0.00000
|
|
42 14F-1 -0.01276 0.00000 0.00000 0.00000 -0.15932
|
|
43 14F+2 0.12218 0.00000 0.00000 0.00000 -0.13395
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.13395 0.00000
|
|
45 14F+3 0.00000 0.00000 0.57127 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.28907 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.03048 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.00944 0.00000
|
|
49 15G-1 0.00559 0.00000 0.00000 0.00000 -0.00944
|
|
50 15G+2 -0.00452 0.00000 0.00000 0.00000 0.01918
|
|
51 15G-2 0.00000 0.00000 0.00000 0.01918 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.06525 0.00000 0.00000
|
|
53 15G-3 0.00000 0.02245 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00124 0.00000 0.00000 0.00000 0.00613
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.00613 0.00000
|
|
56 2 Cl 1S 0.00000 0.01761 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 -0.06498 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.07266 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 -0.34918 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 2.53959 0.00000 0.00000 0.00000
|
|
61 6S 0.00000 -6.66797 0.00000 0.00000 0.00000
|
|
62 7PX 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
63 7PY -0.00924 0.00000 0.00000 0.00000 -0.00019
|
|
64 7PZ 0.00000 -0.00733 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.00000 0.00000 -0.01577 0.00000
|
|
66 8PY 0.00683 0.00000 0.00000 0.00000 -0.01577
|
|
67 8PZ 0.00000 0.07879 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 0.00000 0.00000 0.05390 0.00000
|
|
69 9PY -0.00597 0.00000 0.00000 0.00000 0.05390
|
|
70 9PZ 0.00000 -0.35985 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 0.00000 -0.25419 0.00000
|
|
72 10PY 0.11948 0.00000 0.00000 0.00000 -0.25419
|
|
73 10PZ 0.00000 1.66582 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.00000 0.00000 0.84059 0.00000
|
|
75 11PY -0.05020 0.00000 0.00000 0.00000 0.84059
|
|
76 11PZ 0.00000 1.54677 0.00000 0.00000 0.00000
|
|
77 12D 0 0.00000 -0.24553 0.00000 0.00000 0.00000
|
|
78 12D+1 0.00000 0.00000 0.00000 -0.84798 0.00000
|
|
79 12D-1 0.28896 0.00000 0.00000 0.00000 -0.84798
|
|
80 12D+2 -0.66200 0.00000 0.00000 0.00000 -0.18191
|
|
81 12D-2 0.00000 0.00000 0.00000 -0.18191 0.00000
|
|
82 13D 0 0.00000 -0.02974 0.00000 0.00000 0.00000
|
|
83 13D+1 0.00000 0.00000 0.00000 -0.00872 0.00000
|
|
84 13D-1 -0.00581 0.00000 0.00000 0.00000 -0.00872
|
|
85 13D+2 0.01184 0.00000 0.00000 0.00000 -0.00230
|
|
86 13D-2 0.00000 0.00000 0.00000 -0.00230 0.00000
|
|
87 14D 0 0.00000 0.10445 0.00000 0.00000 0.00000
|
|
88 14D+1 0.00000 0.00000 0.00000 -0.13886 0.00000
|
|
89 14D-1 0.06369 0.00000 0.00000 0.00000 -0.13886
|
|
90 14D+2 -0.12661 0.00000 0.00000 0.00000 -0.03613
|
|
91 14D-2 0.00000 0.00000 0.00000 -0.03613 0.00000
|
|
92 15F 0 0.00000 0.17421 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 0.00000 0.00000 0.02034 0.00000
|
|
94 15F-1 0.02528 0.00000 0.00000 0.00000 0.02034
|
|
95 15F+2 -0.02006 0.00000 0.00000 0.00000 -0.04053
|
|
96 15F-2 0.00000 0.00000 0.00000 -0.04053 0.00000
|
|
97 15F+3 0.00000 0.00000 -0.05792 0.00000 0.00000
|
|
98 15F-3 0.00000 0.02164 0.00000 0.00000 0.00000
|
|
99 16F 0 0.00000 -0.00471 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 0.00000 0.00000 -0.00653 0.00000
|
|
101 16F-1 -0.00378 0.00000 0.00000 0.00000 -0.00653
|
|
102 16F+2 0.00550 0.00000 0.00000 0.00000 0.00358
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00358 0.00000
|
|
104 16F+3 0.00000 0.00000 0.01103 0.00000 0.00000
|
|
105 16F-3 0.00000 -0.00266 0.00000 0.00000 0.00000
|
|
106 17G 0 0.00000 -0.02107 0.00000 0.00000 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00000 -0.01931 0.00000
|
|
108 17G-1 -0.00110 0.00000 0.00000 0.00000 -0.01931
|
|
109 17G+2 -0.00302 0.00000 0.00000 0.00000 0.00460
|
|
110 17G-2 0.00000 0.00000 0.00000 0.00460 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00931 0.00000 0.00000
|
|
112 17G-3 0.00000 -0.00284 0.00000 0.00000 0.00000
|
|
113 17G+4 -0.00013 0.00000 0.00000 0.00000 -0.00008
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
115 3 H 1S -0.01116 -0.01826 0.00000 0.00000 0.00217
|
|
116 2S -0.14721 -0.14173 0.00000 0.00000 -0.05047
|
|
117 3S -0.13433 -2.38937 0.00000 0.00000 1.92454
|
|
118 4S 0.87564 -0.45510 0.00000 0.00000 0.17990
|
|
119 5PX 0.00000 0.00000 0.01981 0.00698 0.00000
|
|
120 5PY -0.01324 -0.01701 0.00000 0.00000 0.00954
|
|
121 5PZ -0.00651 0.00155 0.00000 0.00000 -0.03529
|
|
122 6PX 0.00000 0.00000 0.00090 -0.03947 0.00000
|
|
123 6PY 0.08974 0.17477 0.00000 0.00000 -0.09028
|
|
124 6PZ 0.01604 -0.04729 0.00000 0.00000 0.11380
|
|
125 7PX 0.00000 0.00000 1.20615 0.19930 0.00000
|
|
126 7PY -0.54316 0.33077 0.00000 0.00000 -0.75246
|
|
127 7PZ 0.04178 -0.45409 0.00000 0.00000 -0.90355
|
|
128 8D 0 0.00405 0.00695 0.00000 0.00000 -0.00040
|
|
129 8D+1 0.00000 0.00000 -0.00801 0.00246 0.00000
|
|
130 8D-1 0.00540 0.00176 0.00000 0.00000 -0.00452
|
|
131 8D+2 0.00619 0.00379 0.00000 0.00000 0.00248
|
|
132 8D-2 0.00000 0.00000 0.00409 0.00201 0.00000
|
|
133 9D 0 -0.02013 -0.03223 0.00000 0.00000 -0.07622
|
|
134 9D+1 0.00000 0.00000 0.11691 -0.02037 0.00000
|
|
135 9D-1 -0.03971 0.06927 0.00000 0.00000 0.06941
|
|
136 9D+2 -0.03378 0.04411 0.00000 0.00000 -0.11463
|
|
137 9D-2 0.00000 0.00000 -0.19590 -0.00367 0.00000
|
|
138 10F 0 -0.00045 0.00133 0.00000 0.00000 0.00455
|
|
139 10F+1 0.00000 0.00000 0.00040 0.00359 0.00000
|
|
140 10F-1 0.00354 0.00587 0.00000 0.00000 0.02086
|
|
141 10F+2 -0.00415 0.00797 0.00000 0.00000 0.00925
|
|
142 10F-2 0.00000 0.00000 -0.01791 0.00283 0.00000
|
|
143 10F+3 0.00000 0.00000 -0.03025 -0.00113 0.00000
|
|
144 10F-3 0.00312 -0.00162 0.00000 0.00000 0.01451
|
|
145 4 H 1S 0.00558 -0.01826 0.00000 0.00188 -0.00109
|
|
146 2S 0.07360 -0.14173 0.00000 -0.04371 0.02523
|
|
147 3S 0.06716 -2.38937 0.00000 1.66670 -0.96227
|
|
148 4S -0.43782 -0.45510 0.00000 0.15579 -0.08995
|
|
149 5PX 0.01066 -0.01473 -0.00991 0.00890 -0.00111
|
|
150 5PY 0.00523 0.00851 -0.01716 -0.00111 0.00762
|
|
151 5PZ 0.00326 0.00155 0.00000 -0.03057 0.01765
|
|
152 6PX -0.04745 0.15136 -0.00045 -0.07758 0.02200
|
|
153 6PY 0.00755 -0.08739 -0.00078 0.02200 -0.05217
|
|
154 6PZ -0.00802 -0.04729 0.00000 0.09856 -0.05690
|
|
155 7PX 0.47042 0.28646 -0.60307 -0.51452 0.41212
|
|
156 7PY 0.27163 -0.16539 -1.04455 0.41212 -0.03864
|
|
157 7PZ -0.02089 -0.45409 0.00000 -0.78250 0.45178
|
|
158 8D 0 -0.00202 0.00695 0.00000 -0.00034 0.00020
|
|
159 8D+1 -0.00224 0.00152 0.00400 -0.00278 0.00302
|
|
160 8D-1 0.00152 -0.00088 0.00693 0.00302 0.00071
|
|
161 8D+2 0.00464 -0.00189 -0.00354 -0.00020 0.00213
|
|
162 8D-2 -0.00089 0.00328 -0.00205 0.00236 -0.00020
|
|
163 9D 0 0.01006 -0.03223 0.00000 -0.06601 0.03811
|
|
164 9D+1 0.01665 0.05999 -0.05845 0.04696 -0.03888
|
|
165 9D-1 -0.01088 -0.03463 -0.10124 -0.03888 0.00207
|
|
166 9D+2 -0.06409 -0.02205 0.16965 0.04804 -0.03141
|
|
167 9D-2 -0.01750 0.03820 0.09795 -0.08689 0.04804
|
|
168 10F 0 0.00022 0.00133 0.00000 0.00394 -0.00227
|
|
169 10F+1 -0.00346 0.00508 -0.00020 0.01654 -0.00748
|
|
170 10F-1 -0.00246 -0.00293 -0.00034 -0.00748 0.00791
|
|
171 10F+2 -0.00133 -0.00399 0.01551 -0.00278 0.00443
|
|
172 10F-2 0.00163 0.00690 0.00896 0.00765 -0.00278
|
|
173 10F+3 0.00870 0.00000 -0.03025 0.00056 0.00098
|
|
174 10F-3 -0.00156 -0.00162 0.00000 0.01256 -0.00725
|
|
175 5 H 1S 0.00558 -0.01826 0.00000 -0.00188 -0.00109
|
|
176 2S 0.07360 -0.14173 0.00000 0.04371 0.02523
|
|
177 3S 0.06716 -2.38937 0.00000 -1.66670 -0.96227
|
|
178 4S -0.43782 -0.45510 0.00000 -0.15579 -0.08995
|
|
179 5PX -0.01066 0.01473 -0.00991 0.00890 0.00111
|
|
180 5PY 0.00523 0.00851 0.01716 0.00111 0.00762
|
|
181 5PZ 0.00326 0.00155 0.00000 0.03057 0.01765
|
|
182 6PX 0.04745 -0.15136 -0.00045 -0.07758 -0.02200
|
|
183 6PY 0.00755 -0.08739 0.00078 -0.02200 -0.05217
|
|
184 6PZ -0.00802 -0.04729 0.00000 -0.09856 -0.05690
|
|
185 7PX -0.47042 -0.28646 -0.60307 -0.51452 -0.41212
|
|
186 7PY 0.27163 -0.16539 1.04455 -0.41212 -0.03864
|
|
187 7PZ -0.02089 -0.45409 0.00000 0.78250 0.45178
|
|
188 8D 0 -0.00202 0.00695 0.00000 0.00034 0.00020
|
|
189 8D+1 0.00224 -0.00152 0.00400 -0.00278 -0.00302
|
|
190 8D-1 0.00152 -0.00088 -0.00693 -0.00302 0.00071
|
|
191 8D+2 0.00464 -0.00189 0.00354 0.00020 0.00213
|
|
192 8D-2 0.00089 -0.00328 -0.00205 0.00236 0.00020
|
|
193 9D 0 0.01006 -0.03223 0.00000 0.06601 0.03811
|
|
194 9D+1 -0.01665 -0.05999 -0.05845 0.04696 0.03888
|
|
195 9D-1 -0.01088 -0.03463 0.10124 0.03888 0.00207
|
|
196 9D+2 -0.06409 -0.02205 -0.16965 -0.04804 -0.03141
|
|
197 9D-2 0.01750 -0.03820 0.09795 -0.08689 -0.04804
|
|
198 10F 0 0.00022 0.00133 0.00000 -0.00394 -0.00227
|
|
199 10F+1 0.00346 -0.00508 -0.00020 0.01654 0.00748
|
|
200 10F-1 -0.00246 -0.00293 0.00034 0.00748 0.00791
|
|
201 10F+2 -0.00133 -0.00399 -0.01551 0.00278 0.00443
|
|
202 10F-2 -0.00163 -0.00690 0.00896 0.00765 0.00278
|
|
203 10F+3 -0.00870 0.00000 -0.03025 0.00056 -0.00098
|
|
204 10F-3 -0.00156 -0.00162 0.00000 -0.01256 -0.00725
|
|
36 37 38 39 40
|
|
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.83277 0.85641 0.85641 0.90895 0.96617
|
|
1 1 C 1S 0.01544 0.00000 0.00000 0.02117 0.02423
|
|
2 2S -0.00039 0.00000 0.00000 -0.02072 -0.03439
|
|
3 3S 0.50594 0.00000 0.00000 -0.00624 0.12209
|
|
4 4S -2.28671 0.00000 0.00000 1.13624 -0.29762
|
|
5 5S -1.64237 0.00000 0.00000 -1.50517 -4.78405
|
|
6 6PX 0.00000 0.00000 -0.08056 0.00000 0.00000
|
|
7 6PY 0.00000 -0.08056 0.00000 0.00000 0.00000
|
|
8 6PZ 0.03850 0.00000 0.00000 -0.14733 -0.05555
|
|
9 7PX 0.00000 0.00000 -0.00638 0.00000 0.00000
|
|
10 7PY 0.00000 -0.00638 0.00000 0.00000 0.00000
|
|
11 7PZ -0.04408 0.00000 0.00000 -0.05761 0.19836
|
|
12 8PX 0.00000 0.00000 -5.33692 0.00000 0.00000
|
|
13 8PY 0.00000 -5.33692 0.00000 0.00000 0.00000
|
|
14 8PZ 0.21624 0.00000 0.00000 -3.92769 -1.52301
|
|
15 9PX 0.00000 0.00000 -3.43402 0.00000 0.00000
|
|
16 9PY 0.00000 -3.43402 0.00000 0.00000 0.00000
|
|
17 9PZ 1.03420 0.00000 0.00000 -2.93258 -0.84641
|
|
18 10D 0 0.00818 0.00000 0.00000 0.00445 0.03162
|
|
19 10D+1 0.00000 0.00000 -0.01225 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.01225 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.01397 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.01397 0.00000 0.00000
|
|
23 11D 0 0.09314 0.00000 0.00000 -0.03536 -0.11899
|
|
24 11D+1 0.00000 0.00000 0.19347 0.00000 0.00000
|
|
25 11D-1 0.00000 0.19347 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.36304 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.36304 0.00000 0.00000
|
|
28 12D 0 2.69700 0.00000 0.00000 -1.06408 -2.56408
|
|
29 12D+1 0.00000 0.00000 1.75890 0.00000 0.00000
|
|
30 12D-1 0.00000 1.75890 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 3.11265 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 3.11265 0.00000 0.00000
|
|
33 13F 0 -0.03161 0.00000 0.00000 0.00892 0.01879
|
|
34 13F+1 0.00000 0.00000 -0.00326 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00326 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00055 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00998 0.00000 0.00000 -0.00851 0.01892
|
|
40 14F 0 0.16346 0.00000 0.00000 0.02665 -0.27710
|
|
41 14F+1 0.00000 0.00000 0.25589 0.00000 0.00000
|
|
42 14F-1 0.00000 0.25589 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.26809 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.26809 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.44650 0.00000 0.00000 0.06567 -0.22037
|
|
47 15G 0 -0.02014 0.00000 0.00000 -0.05259 0.00321
|
|
48 15G+1 0.00000 0.00000 -0.04048 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.04048 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.02027 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.02027 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.01486 0.00000 0.00000 0.03241 0.00508
|
|
54 15G+4 0.00000 -0.05303 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.05303 0.00000 0.00000
|
|
56 2 Cl 1S -0.00918 0.00000 0.00000 -0.00099 -0.01482
|
|
57 2S 0.06277 0.00000 0.00000 -0.00895 0.03962
|
|
58 3S -0.00345 0.00000 0.00000 -0.01762 -0.08141
|
|
59 4S 0.64007 0.00000 0.00000 -0.02721 0.11660
|
|
60 5S -2.34942 0.00000 0.00000 -1.09132 -1.99844
|
|
61 6S 0.33676 0.00000 0.00000 5.57571 6.56117
|
|
62 7PX 0.00000 0.00000 0.01308 0.00000 0.00000
|
|
63 7PY 0.00000 0.01308 0.00000 0.00000 0.00000
|
|
64 7PZ -0.00920 0.00000 0.00000 0.06370 0.07790
|
|
65 8PX 0.00000 0.00000 0.00305 0.00000 0.00000
|
|
66 8PY 0.00000 0.00305 0.00000 0.00000 0.00000
|
|
67 8PZ 0.01215 0.00000 0.00000 -0.11206 -0.04169
|
|
68 9PX 0.00000 0.00000 -0.03292 0.00000 0.00000
|
|
69 9PY 0.00000 -0.03292 0.00000 0.00000 0.00000
|
|
70 9PZ -0.10704 0.00000 0.00000 0.36800 0.09429
|
|
71 10PX 0.00000 0.00000 -0.08951 0.00000 0.00000
|
|
72 10PY 0.00000 -0.08951 0.00000 0.00000 0.00000
|
|
73 10PZ 1.48614 0.00000 0.00000 -2.36077 -1.94513
|
|
74 11PX 0.00000 0.00000 0.35599 0.00000 0.00000
|
|
75 11PY 0.00000 0.35599 0.00000 0.00000 0.00000
|
|
76 11PZ -0.76992 0.00000 0.00000 -1.48518 -2.50239
|
|
77 12D 0 0.21928 0.00000 0.00000 1.79012 1.98557
|
|
78 12D+1 0.00000 0.00000 0.15038 0.00000 0.00000
|
|
79 12D-1 0.00000 0.15038 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 -0.34657 0.00000 0.00000 0.00000
|
|
81 12D-2 0.00000 0.00000 -0.34657 0.00000 0.00000
|
|
82 13D 0 -0.09208 0.00000 0.00000 -0.11408 0.03783
|
|
83 13D+1 0.00000 0.00000 0.01969 0.00000 0.00000
|
|
84 13D-1 0.00000 0.01969 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 0.04348 0.00000 0.00000 0.00000
|
|
86 13D-2 0.00000 0.00000 0.04348 0.00000 0.00000
|
|
87 14D 0 0.11954 0.00000 0.00000 0.05828 0.08844
|
|
88 14D+1 0.00000 0.00000 0.01140 0.00000 0.00000
|
|
89 14D-1 0.00000 0.01140 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 -0.03686 0.00000 0.00000 0.00000
|
|
91 14D-2 0.00000 0.00000 -0.03686 0.00000 0.00000
|
|
92 15F 0 0.02672 0.00000 0.00000 -0.19131 -0.35329
|
|
93 15F+1 0.00000 0.00000 -0.02423 0.00000 0.00000
|
|
94 15F-1 0.00000 -0.02423 0.00000 0.00000 0.00000
|
|
95 15F+2 0.00000 0.02522 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 0.02522 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 -0.04153 0.00000 0.00000 -0.02958 0.05411
|
|
99 16F 0 0.01564 0.00000 0.00000 0.03009 0.03874
|
|
100 16F+1 0.00000 0.00000 0.00180 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00180 0.00000 0.00000 0.00000
|
|
102 16F+2 0.00000 -0.01246 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 -0.01246 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00681 0.00000 0.00000 0.00343 -0.00684
|
|
106 17G 0 0.00402 0.00000 0.00000 0.03230 0.05728
|
|
107 17G+1 0.00000 0.00000 0.01087 0.00000 0.00000
|
|
108 17G-1 0.00000 0.01087 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.00446 0.00000 0.00000 0.00000
|
|
110 17G-2 0.00000 0.00000 -0.00446 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00612 0.00000 0.00000 0.00309 -0.00432
|
|
113 17G+4 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
115 3 H 1S -0.01543 -0.02659 0.00000 0.00332 0.01035
|
|
116 2S 0.17745 0.21523 0.00000 0.03885 -0.14550
|
|
117 3S 1.71624 7.91393 0.00000 -1.46159 -0.11578
|
|
118 4S 0.07109 1.00706 0.00000 -0.27592 0.11050
|
|
119 5PX 0.00000 0.00000 0.02015 0.00000 0.00000
|
|
120 5PY 0.01097 0.05434 0.00000 -0.00535 0.00185
|
|
121 5PZ -0.02049 -0.00818 0.00000 0.01848 -0.02575
|
|
122 6PX 0.00000 0.00000 -0.06232 0.00000 0.00000
|
|
123 6PY -0.14209 -0.47517 0.00000 0.04759 0.02614
|
|
124 6PZ 0.13098 0.12782 0.00000 -0.07865 0.08587
|
|
125 7PX 0.00000 0.00000 0.30057 0.00000 0.00000
|
|
126 7PY 0.08631 -1.29800 0.00000 0.74566 -0.24190
|
|
127 7PZ 0.50988 0.84798 0.00000 0.90833 -1.19716
|
|
128 8D 0 -0.00680 -0.00929 0.00000 -0.01022 0.00409
|
|
129 8D+1 0.00000 0.00000 0.00670 0.00000 0.00000
|
|
130 8D-1 0.00465 -0.00713 0.00000 0.00690 -0.00764
|
|
131 8D+2 -0.01115 -0.01405 0.00000 0.00022 0.00521
|
|
132 8D-2 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
133 9D 0 0.09631 -0.01228 0.00000 0.13552 -0.07086
|
|
134 9D+1 0.00000 0.00000 -0.00435 0.00000 0.00000
|
|
135 9D-1 -0.10359 -0.11611 0.00000 -0.09694 0.08111
|
|
136 9D+2 0.02983 -0.07249 0.00000 0.05585 -0.04179
|
|
137 9D-2 0.00000 0.00000 -0.02001 0.00000 0.00000
|
|
138 10F 0 0.00356 -0.00628 0.00000 -0.00485 -0.00133
|
|
139 10F+1 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
140 10F-1 -0.01650 -0.00796 0.00000 -0.02090 0.01495
|
|
141 10F+2 -0.00051 -0.00332 0.00000 -0.01184 0.00194
|
|
142 10F-2 0.00000 0.00000 -0.01087 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 -0.00452 0.00000 0.00000
|
|
144 10F-3 0.00337 -0.00566 0.00000 -0.00378 0.00093
|
|
145 4 H 1S -0.01543 0.01330 -0.02303 0.00332 0.01035
|
|
146 2S 0.17745 -0.10761 0.18639 0.03885 -0.14550
|
|
147 3S 1.71624 -3.95697 6.85367 -1.46159 -0.11578
|
|
148 4S 0.07109 -0.50353 0.87214 -0.27592 0.11050
|
|
149 5PX 0.00950 -0.01480 0.04580 -0.00463 0.00160
|
|
150 5PY -0.00549 0.02870 -0.01480 0.00268 -0.00092
|
|
151 5PZ -0.02049 0.00409 -0.00709 0.01848 -0.02575
|
|
152 6PX -0.12305 0.17877 -0.37196 0.04121 0.02264
|
|
153 6PY 0.07104 -0.16554 0.17877 -0.02379 -0.01307
|
|
154 6PZ 0.13098 -0.06391 0.11070 -0.07865 0.08587
|
|
155 7PX 0.07475 0.69220 -0.89836 0.64576 -0.20950
|
|
156 7PY -0.04316 -0.09907 0.69220 -0.37283 0.12095
|
|
157 7PZ 0.50988 -0.42399 0.73437 0.90833 -1.19716
|
|
158 8D 0 -0.00680 0.00464 -0.00804 -0.01022 0.00409
|
|
159 8D+1 0.00403 0.00599 -0.00368 0.00597 -0.00662
|
|
160 8D-1 -0.00233 0.00324 0.00599 -0.00345 0.00382
|
|
161 8D+2 0.00557 -0.00340 0.00615 -0.00011 -0.00261
|
|
162 8D-2 -0.00966 0.00615 -0.01050 0.00019 0.00452
|
|
163 9D 0 0.09631 0.00614 -0.01063 0.13552 -0.07086
|
|
164 9D+1 -0.08971 0.04839 -0.08817 -0.08395 0.07024
|
|
165 9D-1 0.05180 -0.03229 0.04839 0.04847 -0.04055
|
|
166 9D+2 -0.01491 -0.03313 0.02273 -0.02793 0.02089
|
|
167 9D-2 0.02583 0.02273 -0.05937 0.04837 -0.03619
|
|
168 10F 0 0.00356 0.00314 -0.00544 -0.00485 -0.00133
|
|
169 10F+1 -0.01429 0.00331 -0.00605 -0.01810 0.01295
|
|
170 10F-1 0.00825 -0.00223 0.00331 0.01045 -0.00747
|
|
171 10F+2 0.00025 -0.00898 -0.00327 0.00592 -0.00097
|
|
172 10F-2 -0.00044 -0.00327 -0.00521 -0.01025 0.00168
|
|
173 10F+3 0.00000 0.00391 0.00226 0.00000 0.00000
|
|
174 10F-3 0.00337 0.00283 -0.00490 -0.00378 0.00093
|
|
175 5 H 1S -0.01543 0.01330 0.02303 0.00332 0.01035
|
|
176 2S 0.17745 -0.10761 -0.18639 0.03885 -0.14550
|
|
177 3S 1.71624 -3.95697 -6.85367 -1.46159 -0.11578
|
|
178 4S 0.07109 -0.50353 -0.87214 -0.27592 0.11050
|
|
179 5PX -0.00950 0.01480 0.04580 0.00463 -0.00160
|
|
180 5PY -0.00549 0.02870 0.01480 0.00268 -0.00092
|
|
181 5PZ -0.02049 0.00409 0.00709 0.01848 -0.02575
|
|
182 6PX 0.12305 -0.17877 -0.37196 -0.04121 -0.02264
|
|
183 6PY 0.07104 -0.16554 -0.17877 -0.02379 -0.01307
|
|
184 6PZ 0.13098 -0.06391 -0.11070 -0.07865 0.08587
|
|
185 7PX -0.07475 -0.69220 -0.89836 -0.64576 0.20950
|
|
186 7PY -0.04316 -0.09907 -0.69220 -0.37283 0.12095
|
|
187 7PZ 0.50988 -0.42399 -0.73437 0.90833 -1.19716
|
|
188 8D 0 -0.00680 0.00464 0.00804 -0.01022 0.00409
|
|
189 8D+1 -0.00403 -0.00599 -0.00368 -0.00597 0.00662
|
|
190 8D-1 -0.00233 0.00324 -0.00599 -0.00345 0.00382
|
|
191 8D+2 0.00557 -0.00340 -0.00615 -0.00011 -0.00261
|
|
192 8D-2 0.00966 -0.00615 -0.01050 -0.00019 -0.00452
|
|
193 9D 0 0.09631 0.00614 0.01063 0.13552 -0.07086
|
|
194 9D+1 0.08971 -0.04839 -0.08817 0.08395 -0.07024
|
|
195 9D-1 0.05180 -0.03229 -0.04839 0.04847 -0.04055
|
|
196 9D+2 -0.01491 -0.03313 -0.02273 -0.02793 0.02089
|
|
197 9D-2 -0.02583 -0.02273 -0.05937 -0.04837 0.03619
|
|
198 10F 0 0.00356 0.00314 0.00544 -0.00485 -0.00133
|
|
199 10F+1 0.01429 -0.00331 -0.00605 0.01810 -0.01295
|
|
200 10F-1 0.00825 -0.00223 -0.00331 0.01045 -0.00747
|
|
201 10F+2 0.00025 -0.00898 0.00327 0.00592 -0.00097
|
|
202 10F-2 0.00044 0.00327 -0.00521 0.01025 -0.00168
|
|
203 10F+3 0.00000 -0.00391 0.00226 0.00000 0.00000
|
|
204 10F-3 0.00337 0.00283 0.00490 -0.00378 0.00093
|
|
41 42 43 44 45
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.96721 0.96721 1.11449 1.11449 1.14628
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08521
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.13682
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.60804
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 17.14056
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 13.08685
|
|
6 6PX 0.00000 0.04174 -0.07190 0.00000 0.00000
|
|
7 6PY 0.04174 0.00000 0.00000 -0.07190 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03249
|
|
9 7PX 0.00000 0.29010 -0.37202 0.00000 0.00000
|
|
10 7PY 0.29010 0.00000 0.00000 -0.37202 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22936
|
|
12 8PX 0.00000 1.73351 -9.59659 0.00000 0.00000
|
|
13 8PY 1.73351 0.00000 0.00000 -9.59659 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -4.71199
|
|
15 9PX 0.00000 2.50030 -2.63929 0.00000 0.00000
|
|
16 9PY 2.50030 0.00000 0.00000 -2.63929 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.16150
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.02705
|
|
19 10D+1 0.00000 0.00470 -0.02606 0.00000 0.00000
|
|
20 10D-1 0.00470 0.00000 0.00000 -0.02606 0.00000
|
|
21 10D+2 -0.02172 0.00000 0.00000 -0.03143 0.00000
|
|
22 10D-2 0.00000 -0.02172 -0.03143 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.46445
|
|
24 11D+1 0.00000 -0.04434 0.39803 0.00000 0.00000
|
|
25 11D-1 -0.04434 0.00000 0.00000 0.39803 0.00000
|
|
26 11D+2 -0.00621 0.00000 0.00000 0.68244 0.00000
|
|
27 11D-2 0.00000 -0.00621 0.68244 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -1.66174
|
|
29 12D+1 0.00000 1.77129 0.89363 0.00000 0.00000
|
|
30 12D-1 1.77129 0.00000 0.00000 0.89363 0.00000
|
|
31 12D+2 0.89123 0.00000 0.00000 4.04853 0.00000
|
|
32 12D-2 0.00000 0.89123 4.04853 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.03683
|
|
34 13F+1 0.00000 -0.02044 0.02316 0.00000 0.00000
|
|
35 13F-1 -0.02044 0.00000 0.00000 0.02316 0.00000
|
|
36 13F+2 0.03151 0.00000 0.00000 -0.03057 0.00000
|
|
37 13F-2 0.00000 0.03151 -0.03057 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.06936
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.27191
|
|
41 14F+1 0.00000 -0.09638 0.10806 0.00000 0.00000
|
|
42 14F-1 -0.09638 0.00000 0.00000 0.10806 0.00000
|
|
43 14F+2 -0.44469 0.00000 0.00000 -0.16490 0.00000
|
|
44 14F-2 0.00000 -0.44469 -0.16490 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.36173
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00355
|
|
48 15G+1 0.00000 -0.00774 -0.01922 0.00000 0.00000
|
|
49 15G-1 -0.00774 0.00000 0.00000 -0.01922 0.00000
|
|
50 15G+2 0.03562 0.00000 0.00000 -0.01744 0.00000
|
|
51 15G-2 0.00000 0.03562 -0.01744 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.03912
|
|
54 15G+4 0.02195 0.00000 0.00000 -0.02541 0.00000
|
|
55 15G-4 0.00000 -0.02195 0.02541 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 -0.00157
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00160
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.01094
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 0.29279
|
|
61 6S 0.00000 0.00000 0.00000 0.00000 -0.82756
|
|
62 7PX 0.00000 0.02789 0.01610 0.00000 0.00000
|
|
63 7PY 0.02789 0.00000 0.00000 0.01610 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00747
|
|
65 8PX 0.00000 -0.03181 0.02753 0.00000 0.00000
|
|
66 8PY -0.03181 0.00000 0.00000 0.02753 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
68 9PX 0.00000 0.06204 -0.15934 0.00000 0.00000
|
|
69 9PY 0.06204 0.00000 0.00000 -0.15934 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01193
|
|
71 10PX 0.00000 -0.57041 0.41463 0.00000 0.00000
|
|
72 10PY -0.57041 0.00000 0.00000 0.41463 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.02160
|
|
74 11PX 0.00000 -0.70678 -0.03697 0.00000 0.00000
|
|
75 11PY -0.70678 0.00000 0.00000 -0.03697 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.28974
|
|
77 12D 0 0.00000 0.00000 0.00000 0.00000 -0.01376
|
|
78 12D+1 0.00000 1.07736 -0.20681 0.00000 0.00000
|
|
79 12D-1 1.07736 0.00000 0.00000 -0.20681 0.00000
|
|
80 12D+2 -0.31264 0.00000 0.00000 -0.16842 0.00000
|
|
81 12D-2 0.00000 -0.31264 -0.16842 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 0.00000 -0.01837
|
|
83 13D+1 0.00000 -0.09213 0.09919 0.00000 0.00000
|
|
84 13D-1 -0.09213 0.00000 0.00000 0.09919 0.00000
|
|
85 13D+2 -0.03121 0.00000 0.00000 0.05749 0.00000
|
|
86 13D-2 0.00000 -0.03121 0.05749 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00513
|
|
88 14D+1 0.00000 0.06644 0.04144 0.00000 0.00000
|
|
89 14D-1 0.06644 0.00000 0.00000 0.04144 0.00000
|
|
90 14D+2 -0.06362 0.00000 0.00000 0.00743 0.00000
|
|
91 14D-2 0.00000 -0.06362 0.00743 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 -0.04350
|
|
93 15F+1 0.00000 -0.16542 0.08958 0.00000 0.00000
|
|
94 15F-1 -0.16542 0.00000 0.00000 0.08958 0.00000
|
|
95 15F+2 -0.10454 0.00000 0.00000 0.07738 0.00000
|
|
96 15F-2 0.00000 -0.10454 0.07738 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 0.00000 0.07816
|
|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00827
|
|
100 16F+1 0.00000 0.03409 -0.01412 0.00000 0.00000
|
|
101 16F-1 0.03409 0.00000 0.00000 -0.01412 0.00000
|
|
102 16F+2 0.00865 0.00000 0.00000 -0.01340 0.00000
|
|
103 16F-2 0.00000 0.00865 -0.01340 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00589
|
|
106 17G 0 0.00000 0.00000 0.00000 0.00000 -0.00585
|
|
107 17G+1 0.00000 0.01786 -0.01278 0.00000 0.00000
|
|
108 17G-1 0.01786 0.00000 0.00000 -0.01278 0.00000
|
|
109 17G+2 0.01141 0.00000 0.00000 -0.01089 0.00000
|
|
110 17G-2 0.00000 0.01141 -0.01089 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
113 17G+4 -0.00098 0.00000 0.00000 -0.00204 0.00000
|
|
114 17G-4 0.00000 0.00098 0.00204 0.00000 0.00000
|
|
115 3 H 1S -0.02425 0.00000 0.00000 -0.00133 -0.00357
|
|
116 2S 0.38903 0.00000 0.00000 -0.00464 -0.07224
|
|
117 3S -1.09109 0.00000 0.00000 12.40917 -8.70017
|
|
118 4S -1.41076 0.00000 0.00000 2.29394 -1.95384
|
|
119 5PX 0.00000 -0.01996 -0.02967 0.00000 0.00000
|
|
120 5PY -0.01606 0.00000 0.00000 0.02046 -0.03262
|
|
121 5PZ -0.00277 0.00000 0.00000 -0.01082 0.00517
|
|
122 6PX 0.00000 0.05512 0.15278 0.00000 0.00000
|
|
123 6PY -0.01458 0.00000 0.00000 -0.27948 0.30901
|
|
124 6PZ 0.01458 0.00000 0.00000 0.09757 -0.07602
|
|
125 7PX 0.00000 -1.45650 -1.16065 0.00000 0.00000
|
|
126 7PY 0.43984 0.00000 0.00000 -5.65156 4.06493
|
|
127 7PZ -1.57753 0.00000 0.00000 2.47198 -1.30621
|
|
128 8D 0 0.00514 0.00000 0.00000 -0.00127 -0.00874
|
|
129 8D+1 0.00000 0.00424 0.00401 0.00000 0.00000
|
|
130 8D-1 -0.01716 0.00000 0.00000 0.01834 -0.00704
|
|
131 8D+2 -0.00537 0.00000 0.00000 0.01905 -0.01250
|
|
132 8D-2 0.00000 -0.01073 -0.00526 0.00000 0.00000
|
|
133 9D 0 -0.06920 0.00000 0.00000 -0.13109 0.19027
|
|
134 9D+1 0.00000 -0.02273 -0.03416 0.00000 0.00000
|
|
135 9D-1 0.26231 0.00000 0.00000 -0.37935 0.22115
|
|
136 9D+2 0.06929 0.00000 0.00000 -0.46985 0.35711
|
|
137 9D-2 0.00000 0.18613 0.04580 0.00000 0.00000
|
|
138 10F 0 0.00964 0.00000 0.00000 -0.01725 0.01605
|
|
139 10F+1 0.00000 0.01100 0.00250 0.00000 0.00000
|
|
140 10F-1 0.01077 0.00000 0.00000 0.01082 -0.01012
|
|
141 10F+2 0.02919 0.00000 0.00000 -0.03165 0.02061
|
|
142 10F-2 0.00000 0.00111 0.00588 0.00000 0.00000
|
|
143 10F+3 0.00000 0.02408 0.01197 0.00000 0.00000
|
|
144 10F-3 -0.00731 0.00000 0.00000 0.03466 -0.02353
|
|
145 4 H 1S 0.01213 -0.02100 -0.00115 0.00067 -0.00357
|
|
146 2S -0.19451 0.33691 -0.00402 0.00232 -0.07224
|
|
147 3S 0.54554 -0.94491 10.74666 -6.20459 -8.70017
|
|
148 4S 0.70538 -1.22176 1.98661 -1.14697 -1.95384
|
|
149 5PX -0.00169 -0.01703 0.00793 -0.02170 -0.02825
|
|
150 5PY -0.01899 -0.00169 -0.02170 -0.01714 0.01631
|
|
151 5PZ 0.00139 -0.00240 -0.00937 0.00541 0.00517
|
|
152 6PX 0.03018 0.00284 -0.17142 0.18717 0.26761
|
|
153 6PY 0.03770 0.03018 0.18717 0.04471 -0.15451
|
|
154 6PZ -0.00729 0.01262 0.08450 -0.04879 -0.07602
|
|
155 7PX -0.82114 -0.03424 -4.52883 1.94462 3.52033
|
|
156 7PY -0.98242 -0.82114 1.94462 -2.28338 -2.03247
|
|
157 7PZ 0.78877 -1.36618 2.14079 -1.23599 -1.30621
|
|
158 8D 0 -0.00257 0.00445 -0.00110 0.00063 -0.00874
|
|
159 8D+1 0.00927 -0.01181 0.01475 -0.00621 -0.00610
|
|
160 8D-1 -0.00111 0.00927 -0.00621 0.00759 0.00352
|
|
161 8D+2 -0.00939 -0.00232 -0.01053 0.00082 0.00625
|
|
162 8D-2 -0.00232 -0.00671 0.01298 -0.01053 -0.01082
|
|
163 9D 0 0.03460 -0.05993 -0.11353 0.06555 0.19027
|
|
164 9D+1 -0.12343 0.19105 -0.29305 0.14947 0.19152
|
|
165 9D-1 0.04853 -0.12343 0.14947 -0.12045 -0.11057
|
|
166 9D+2 0.15692 0.05059 0.22328 -0.08312 -0.17856
|
|
167 9D-2 0.05059 0.09850 -0.34094 0.22328 0.30927
|
|
168 10F 0 -0.00482 0.00835 -0.01494 0.00862 0.01605
|
|
169 10F+1 0.00010 0.01083 0.00874 -0.00360 -0.00876
|
|
170 10F-1 0.01094 0.00010 -0.00360 0.00458 0.00506
|
|
171 10F+2 0.00813 -0.01216 0.01625 -0.00350 -0.01031
|
|
172 10F-2 -0.01216 0.02217 -0.02227 0.01625 0.01785
|
|
173 10F+3 -0.02086 -0.01204 -0.00599 -0.01037 0.00000
|
|
174 10F-3 0.00366 -0.00633 0.03002 -0.01733 -0.02353
|
|
175 5 H 1S 0.01213 0.02100 0.00115 0.00067 -0.00357
|
|
176 2S -0.19451 -0.33691 0.00402 0.00232 -0.07224
|
|
177 3S 0.54554 0.94491 -10.74666 -6.20459 -8.70017
|
|
178 4S 0.70538 1.22176 -1.98661 -1.14697 -1.95384
|
|
179 5PX 0.00169 -0.01703 0.00793 0.02170 0.02825
|
|
180 5PY -0.01899 0.00169 0.02170 -0.01714 0.01631
|
|
181 5PZ 0.00139 0.00240 0.00937 0.00541 0.00517
|
|
182 6PX -0.03018 0.00284 -0.17142 -0.18717 -0.26761
|
|
183 6PY 0.03770 -0.03018 -0.18717 0.04471 -0.15451
|
|
184 6PZ -0.00729 -0.01262 -0.08450 -0.04879 -0.07602
|
|
185 7PX 0.82114 -0.03424 -4.52883 -1.94462 -3.52033
|
|
186 7PY -0.98242 0.82114 -1.94462 -2.28338 -2.03247
|
|
187 7PZ 0.78877 1.36618 -2.14079 -1.23599 -1.30621
|
|
188 8D 0 -0.00257 -0.00445 0.00110 0.00063 -0.00874
|
|
189 8D+1 -0.00927 -0.01181 0.01475 0.00621 0.00610
|
|
190 8D-1 -0.00111 -0.00927 0.00621 0.00759 0.00352
|
|
191 8D+2 -0.00939 0.00232 0.01053 0.00082 0.00625
|
|
192 8D-2 0.00232 -0.00671 0.01298 0.01053 0.01082
|
|
193 9D 0 0.03460 0.05993 0.11353 0.06555 0.19027
|
|
194 9D+1 0.12343 0.19105 -0.29305 -0.14947 -0.19152
|
|
195 9D-1 0.04853 0.12343 -0.14947 -0.12045 -0.11057
|
|
196 9D+2 0.15692 -0.05059 -0.22328 -0.08312 -0.17856
|
|
197 9D-2 -0.05059 0.09850 -0.34094 -0.22328 -0.30927
|
|
198 10F 0 -0.00482 -0.00835 0.01494 0.00862 0.01605
|
|
199 10F+1 -0.00010 0.01083 0.00874 0.00360 0.00876
|
|
200 10F-1 0.01094 -0.00010 0.00360 0.00458 0.00506
|
|
201 10F+2 0.00813 0.01216 -0.01625 -0.00350 -0.01031
|
|
202 10F-2 0.01216 0.02217 -0.02227 -0.01625 -0.01785
|
|
203 10F+3 0.02086 -0.01204 -0.00599 0.01037 0.00000
|
|
204 10F-3 0.00366 0.00633 -0.03002 -0.01733 -0.02353
|
|
46 47 48 49 50
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 1.18280 1.18280 1.39347 1.39347 1.49053
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01495
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.05548
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.98285
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 10.72620
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 8.71457
|
|
6 6PX 0.00000 -0.03926 0.00000 0.08898 0.00000
|
|
7 6PY -0.03926 0.00000 0.08898 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.06840
|
|
9 7PX 0.00000 -0.18441 0.00000 -0.49673 0.00000
|
|
10 7PY -0.18441 0.00000 -0.49673 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09144
|
|
12 8PX 0.00000 -3.91263 0.00000 -1.67822 0.00000
|
|
13 8PY -3.91263 0.00000 -1.67822 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -2.16287
|
|
15 9PX 0.00000 -1.28828 0.00000 0.42191 0.00000
|
|
16 9PY -1.28828 0.00000 0.42191 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.08936
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.02572
|
|
19 10D+1 0.00000 0.00427 0.00000 0.00427 0.00000
|
|
20 10D-1 0.00427 0.00000 0.00427 0.00000 0.00000
|
|
21 10D+2 -0.00272 0.00000 0.00842 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00272 0.00000 0.00842 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.56175
|
|
24 11D+1 0.00000 0.27542 0.00000 0.46886 0.00000
|
|
25 11D-1 0.27542 0.00000 0.46886 0.00000 0.00000
|
|
26 11D+2 -0.03350 0.00000 0.65835 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.03350 0.00000 0.65835 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.20031
|
|
29 12D+1 0.00000 3.95392 0.00000 -0.83977 0.00000
|
|
30 12D-1 3.95392 0.00000 -0.83977 0.00000 0.00000
|
|
31 12D+2 -2.38243 0.00000 0.54602 0.00000 0.00000
|
|
32 12D-2 0.00000 -2.38243 0.00000 0.54602 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.02490
|
|
34 13F+1 0.00000 0.00126 0.00000 0.03735 0.00000
|
|
35 13F-1 0.00126 0.00000 0.03735 0.00000 0.00000
|
|
36 13F+2 -0.01327 0.00000 -0.05290 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.01327 0.00000 -0.05290 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.07483
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.74719
|
|
41 14F+1 0.00000 -0.13552 0.00000 -0.07911 0.00000
|
|
42 14F-1 -0.13552 0.00000 -0.07911 0.00000 0.00000
|
|
43 14F+2 0.03494 0.00000 -0.03677 0.00000 0.00000
|
|
44 14F-2 0.00000 0.03494 0.00000 -0.03677 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.83584
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.02835
|
|
48 15G+1 0.00000 -0.01314 0.00000 -0.00143 0.00000
|
|
49 15G-1 -0.01314 0.00000 -0.00143 0.00000 0.00000
|
|
50 15G+2 0.03006 0.00000 -0.00189 0.00000 0.00000
|
|
51 15G-2 0.00000 0.03006 0.00000 -0.00189 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.10860
|
|
54 15G+4 -0.02504 0.00000 0.02123 0.00000 0.00000
|
|
55 15G-4 0.00000 0.02504 0.00000 -0.02123 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.01771
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00137
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.15490
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.51844
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 -0.06418
|
|
61 6S 0.00000 0.00000 0.00000 0.00000 -2.66526
|
|
62 7PX 0.00000 0.07390 0.00000 0.06171 0.00000
|
|
63 7PY 0.07390 0.00000 0.06171 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.05389
|
|
65 8PX 0.00000 -0.01935 0.00000 0.04197 0.00000
|
|
66 8PY -0.01935 0.00000 0.04197 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.04253
|
|
68 9PX 0.00000 -0.11361 0.00000 -0.35264 0.00000
|
|
69 9PY -0.11361 0.00000 -0.35264 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 -0.46022
|
|
71 10PX 0.00000 -0.60356 0.00000 0.56055 0.00000
|
|
72 10PY -0.60356 0.00000 0.56055 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 1.49614
|
|
74 11PX 0.00000 -0.33611 0.00000 -0.01591 0.00000
|
|
75 11PY -0.33611 0.00000 -0.01591 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.66106
|
|
77 12D 0 0.00000 0.00000 0.00000 0.00000 -0.75185
|
|
78 12D+1 0.00000 1.15461 0.00000 -0.15527 0.00000
|
|
79 12D-1 1.15461 0.00000 -0.15527 0.00000 0.00000
|
|
80 12D+2 0.31794 0.00000 -0.02212 0.00000 0.00000
|
|
81 12D-2 0.00000 0.31794 0.00000 -0.02212 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 0.00000 0.16009
|
|
83 13D+1 0.00000 -0.22041 0.00000 -0.06074 0.00000
|
|
84 13D-1 -0.22041 0.00000 -0.06074 0.00000 0.00000
|
|
85 13D+2 -0.06291 0.00000 0.07548 0.00000 0.00000
|
|
86 13D-2 0.00000 -0.06291 0.00000 0.07548 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.00000 0.09558
|
|
88 14D+1 0.00000 0.04234 0.00000 0.03523 0.00000
|
|
89 14D-1 0.04234 0.00000 0.03523 0.00000 0.00000
|
|
90 14D+2 0.02267 0.00000 0.02307 0.00000 0.00000
|
|
91 14D-2 0.00000 0.02267 0.00000 0.02307 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.12641
|
|
93 15F+1 0.00000 -0.08258 0.00000 0.40471 0.00000
|
|
94 15F-1 -0.08258 0.00000 0.40471 0.00000 0.00000
|
|
95 15F+2 0.01224 0.00000 0.28358 0.00000 0.00000
|
|
96 15F-2 0.00000 0.01224 0.00000 0.28358 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 0.00000 0.33607
|
|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00597
|
|
100 16F+1 0.00000 0.03106 0.00000 -0.03548 0.00000
|
|
101 16F-1 0.03106 0.00000 -0.03548 0.00000 0.00000
|
|
102 16F+2 0.01205 0.00000 -0.03077 0.00000 0.00000
|
|
103 16F-2 0.00000 0.01205 0.00000 -0.03077 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00000 -0.03693
|
|
106 17G 0 0.00000 0.00000 0.00000 0.00000 -0.03035
|
|
107 17G+1 0.00000 0.01181 0.00000 -0.02371 0.00000
|
|
108 17G-1 0.01181 0.00000 -0.02371 0.00000 0.00000
|
|
109 17G+2 0.01368 0.00000 -0.00640 0.00000 0.00000
|
|
110 17G-2 0.00000 0.01368 0.00000 -0.00640 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 -0.00378
|
|
113 17G+4 0.00060 0.00000 -0.00130 0.00000 0.00000
|
|
114 17G-4 0.00000 -0.00060 0.00000 0.00130 0.00000
|
|
115 3 H 1S 0.00805 0.00000 -0.04331 0.00000 0.06745
|
|
116 2S -0.10974 0.00000 -1.06576 0.00000 0.16857
|
|
117 3S 3.67752 0.00000 3.68262 0.00000 -5.86136
|
|
118 4S 1.20941 0.00000 -1.05908 0.00000 -0.59087
|
|
119 5PX 0.00000 0.01611 0.00000 -0.02148 0.00000
|
|
120 5PY 0.00159 0.00000 0.07987 0.00000 -0.07835
|
|
121 5PZ -0.01756 0.00000 -0.03606 0.00000 0.02298
|
|
122 6PX 0.00000 -0.11952 0.00000 0.11659 0.00000
|
|
123 6PY -0.00226 0.00000 -0.41528 0.00000 0.75039
|
|
124 6PZ 0.12672 0.00000 0.16283 0.00000 -0.22383
|
|
125 7PX 0.00000 2.76820 0.00000 -0.73511 0.00000
|
|
126 7PY -2.68459 0.00000 -1.11645 0.00000 1.64384
|
|
127 7PZ -1.37890 0.00000 0.62427 0.00000 -0.39369
|
|
128 8D 0 0.02325 0.00000 -0.01248 0.00000 0.00509
|
|
129 8D+1 0.00000 0.00106 0.00000 0.00760 0.00000
|
|
130 8D-1 -0.01206 0.00000 0.00850 0.00000 0.01090
|
|
131 8D+2 0.01303 0.00000 0.00686 0.00000 0.01474
|
|
132 8D-2 0.00000 0.03420 0.00000 0.00749 0.00000
|
|
133 9D 0 -0.24470 0.00000 -0.06009 0.00000 0.11260
|
|
134 9D+1 0.00000 0.01972 0.00000 -0.08573 0.00000
|
|
135 9D-1 0.09523 0.00000 -0.22836 0.00000 0.12949
|
|
136 9D+2 -0.21668 0.00000 -0.35146 0.00000 0.22274
|
|
137 9D-2 0.00000 -0.34951 0.00000 0.00875 0.00000
|
|
138 10F 0 0.00043 0.00000 -0.01718 0.00000 0.00507
|
|
139 10F+1 0.00000 -0.00812 0.00000 0.00154 0.00000
|
|
140 10F-1 0.02763 0.00000 0.02463 0.00000 -0.00712
|
|
141 10F+2 0.00281 0.00000 -0.03314 0.00000 0.01829
|
|
142 10F-2 0.00000 -0.00486 0.00000 0.01918 0.00000
|
|
143 10F+3 0.00000 -0.03103 0.00000 0.01888 0.00000
|
|
144 10F-3 0.01410 0.00000 0.04881 0.00000 -0.01378
|
|
145 4 H 1S -0.00402 0.00697 0.02166 -0.03751 0.06745
|
|
146 2S 0.05487 -0.09504 0.53288 -0.92298 0.16857
|
|
147 3S -1.83876 3.18483 -1.84131 3.18924 -5.86136
|
|
148 4S -0.60470 1.04738 0.52954 -0.91719 -0.59087
|
|
149 5PX 0.00629 0.00522 -0.04389 0.05453 -0.06785
|
|
150 5PY 0.01248 0.00629 0.00385 -0.04389 0.03917
|
|
151 5PZ 0.00878 -0.01520 0.01803 -0.03123 0.02298
|
|
152 6PX -0.05078 -0.03157 0.23031 -0.28232 0.64986
|
|
153 6PY -0.09020 -0.05078 -0.01638 0.23031 -0.37520
|
|
154 6PZ -0.06336 0.10974 -0.08141 0.14101 -0.22383
|
|
155 7PX 2.36112 -1.32139 0.16513 -1.02112 1.42361
|
|
156 7PY 1.40500 2.36112 -0.83045 0.16513 -0.82192
|
|
157 7PZ 0.68945 -1.19416 -0.31214 0.54064 -0.39369
|
|
158 8D 0 -0.01163 0.02014 0.00624 -0.01081 0.00509
|
|
159 8D+1 0.00568 -0.00878 -0.00039 0.00828 0.00944
|
|
160 8D-1 -0.00222 0.00568 0.00782 -0.00039 -0.00545
|
|
161 8D+2 0.02891 0.00917 0.00734 0.00027 -0.00737
|
|
162 8D-2 0.00917 0.01832 0.00027 0.00702 0.01276
|
|
163 9D 0 0.12235 -0.21192 0.03005 -0.05204 0.11260
|
|
164 9D+1 -0.03270 0.07635 0.06176 -0.19270 0.11215
|
|
165 9D-1 0.03860 -0.03270 -0.12139 0.06176 -0.06475
|
|
166 9D+2 -0.31630 -0.05751 -0.08130 0.15597 -0.11137
|
|
167 9D-2 -0.05751 -0.24989 0.15597 -0.26140 0.19290
|
|
168 10F 0 -0.00022 0.00037 0.00859 -0.01488 0.00507
|
|
169 10F+1 -0.01548 0.01869 -0.01000 0.01886 -0.00617
|
|
170 10F-1 0.00081 -0.01548 0.00731 -0.01000 0.00356
|
|
171 10F+2 -0.00294 -0.00332 0.00610 0.02266 -0.00915
|
|
172 10F-2 -0.00332 0.00089 0.02266 -0.02006 0.01584
|
|
173 10F+3 0.02688 0.01552 -0.01635 -0.00944 0.00000
|
|
174 10F-3 -0.00705 0.01221 -0.02440 0.04227 -0.01378
|
|
175 5 H 1S -0.00402 -0.00697 0.02166 0.03751 0.06745
|
|
176 2S 0.05487 0.09504 0.53288 0.92298 0.16857
|
|
177 3S -1.83876 -3.18483 -1.84131 -3.18924 -5.86136
|
|
178 4S -0.60470 -1.04738 0.52954 0.91719 -0.59087
|
|
179 5PX -0.00629 0.00522 0.04389 0.05453 0.06785
|
|
180 5PY 0.01248 -0.00629 0.00385 0.04389 0.03917
|
|
181 5PZ 0.00878 0.01520 0.01803 0.03123 0.02298
|
|
182 6PX 0.05078 -0.03157 -0.23031 -0.28232 -0.64986
|
|
183 6PY -0.09020 0.05078 -0.01638 -0.23031 -0.37520
|
|
184 6PZ -0.06336 -0.10974 -0.08141 -0.14101 -0.22383
|
|
185 7PX -2.36112 -1.32139 -0.16513 -1.02112 -1.42361
|
|
186 7PY 1.40500 -2.36112 -0.83045 -0.16513 -0.82192
|
|
187 7PZ 0.68945 1.19416 -0.31214 -0.54064 -0.39369
|
|
188 8D 0 -0.01163 -0.02014 0.00624 0.01081 0.00509
|
|
189 8D+1 -0.00568 -0.00878 0.00039 0.00828 -0.00944
|
|
190 8D-1 -0.00222 -0.00568 0.00782 0.00039 -0.00545
|
|
191 8D+2 0.02891 -0.00917 0.00734 -0.00027 -0.00737
|
|
192 8D-2 -0.00917 0.01832 -0.00027 0.00702 -0.01276
|
|
193 9D 0 0.12235 0.21192 0.03005 0.05204 0.11260
|
|
194 9D+1 0.03270 0.07635 -0.06176 -0.19270 -0.11215
|
|
195 9D-1 0.03860 0.03270 -0.12139 -0.06176 -0.06475
|
|
196 9D+2 -0.31630 0.05751 -0.08130 -0.15597 -0.11137
|
|
197 9D-2 0.05751 -0.24989 -0.15597 -0.26140 -0.19290
|
|
198 10F 0 -0.00022 -0.00037 0.00859 0.01488 0.00507
|
|
199 10F+1 0.01548 0.01869 0.01000 0.01886 0.00617
|
|
200 10F-1 0.00081 0.01548 0.00731 0.01000 0.00356
|
|
201 10F+2 -0.00294 0.00332 0.00610 -0.02266 -0.00915
|
|
202 10F-2 0.00332 0.00089 -0.02266 -0.02006 -0.01584
|
|
203 10F+3 -0.02688 0.01552 0.01635 -0.00944 0.00000
|
|
204 10F-3 -0.00705 -0.01221 -0.02440 -0.04227 -0.01378
|
|
51 52 53 54 55
|
|
(E)--V (E)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 1.54853 1.54853 1.54950 1.56828 1.57453
|
|
1 1 C 1S 0.00000 0.00000 -0.01079 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00941 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.27839 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.25773 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.61188 0.00000 0.00000
|
|
6 6PX 0.00000 -0.05869 0.00000 0.00000 0.00000
|
|
7 6PY 0.05869 0.00000 0.00000 0.00000 0.03833
|
|
8 6PZ 0.00000 0.00000 -0.01722 0.00000 0.00000
|
|
9 7PX 0.00000 -0.21538 0.00000 0.00000 0.00000
|
|
10 7PY 0.21538 0.00000 0.00000 0.00000 0.08021
|
|
11 7PZ 0.00000 0.00000 0.28728 0.00000 0.00000
|
|
12 8PX 0.00000 1.89140 0.00000 0.00000 0.00000
|
|
13 8PY -1.89140 0.00000 0.00000 0.00000 -0.47227
|
|
14 8PZ 0.00000 0.00000 -1.13962 0.00000 0.00000
|
|
15 9PX 0.00000 0.84641 0.00000 0.00000 0.00000
|
|
16 9PY -0.84641 0.00000 0.00000 0.00000 0.27568
|
|
17 9PZ 0.00000 0.00000 -0.65513 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00220 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00798 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.00798 0.00000 0.00000 0.00000 0.01177
|
|
21 10D+2 -0.01947 0.00000 0.00000 0.00000 0.00447
|
|
22 10D-2 0.00000 0.01947 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.25444 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.04236 0.00000 0.00000 0.00000
|
|
25 11D-1 0.04236 0.00000 0.00000 0.00000 -0.02004
|
|
26 11D+2 0.24834 0.00000 0.00000 0.00000 0.03262
|
|
27 11D-2 0.00000 -0.24834 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.46717 0.00000 0.00000
|
|
29 12D+1 0.00000 -1.09050 0.00000 0.00000 0.00000
|
|
30 12D-1 1.09050 0.00000 0.00000 0.00000 0.34644
|
|
31 12D+2 -0.05322 0.00000 0.00000 0.00000 -0.84027
|
|
32 12D-2 0.00000 0.05322 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.01269 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.01462 0.00000 0.00000 0.00000
|
|
35 13F-1 0.01462 0.00000 0.00000 0.00000 0.01095
|
|
36 13F+2 -0.00484 0.00000 0.00000 0.00000 -0.01960
|
|
37 13F-2 0.00000 0.00484 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.01048 0.00000
|
|
39 13F-3 0.00000 0.00000 0.02292 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.29042 0.00000 0.00000
|
|
41 14F+1 0.00000 0.24139 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.24139 0.00000 0.00000 0.00000 -0.03450
|
|
43 14F+2 -0.26622 0.00000 0.00000 0.00000 0.27522
|
|
44 14F-2 0.00000 0.26622 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.26398 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.23619 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.02237 0.00000 0.00000
|
|
48 15G+1 0.00000 0.02791 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.02791 0.00000 0.00000 0.00000 -0.00182
|
|
50 15G+2 0.02928 0.00000 0.00000 0.00000 -0.00433
|
|
51 15G-2 0.00000 -0.02928 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.02938 0.00000
|
|
53 15G-3 0.00000 0.00000 0.05674 0.00000 0.00000
|
|
54 15G+4 -0.02303 0.00000 0.00000 0.00000 -0.02501
|
|
55 15G-4 0.00000 -0.02303 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00805 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.00444 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.06328 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.11402 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 0.08787 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 0.31632 0.00000 0.00000
|
|
62 7PX 0.00000 -0.09202 0.00000 0.00000 0.00000
|
|
63 7PY 0.09202 0.00000 0.00000 0.00000 0.07934
|
|
64 7PZ 0.00000 0.00000 0.12115 0.00000 0.00000
|
|
65 8PX 0.00000 -0.06386 0.00000 0.00000 0.00000
|
|
66 8PY 0.06386 0.00000 0.00000 0.00000 0.04903
|
|
67 8PZ 0.00000 0.00000 0.07865 0.00000 0.00000
|
|
68 9PX 0.00000 0.50333 0.00000 0.00000 0.00000
|
|
69 9PY -0.50333 0.00000 0.00000 0.00000 -0.41677
|
|
70 9PZ 0.00000 0.00000 -0.64584 0.00000 0.00000
|
|
71 10PX 0.00000 -0.45911 0.00000 0.00000 0.00000
|
|
72 10PY 0.45911 0.00000 0.00000 0.00000 0.39465
|
|
73 10PZ 0.00000 0.00000 0.45136 0.00000 0.00000
|
|
74 11PX 0.00000 0.06538 0.00000 0.00000 0.00000
|
|
75 11PY -0.06538 0.00000 0.00000 0.00000 -0.17893
|
|
76 11PZ 0.00000 0.00000 -0.17410 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 -0.49891 0.00000 0.00000
|
|
78 12D+1 0.00000 0.66216 0.00000 0.00000 0.00000
|
|
79 12D-1 -0.66216 0.00000 0.00000 0.00000 -0.23164
|
|
80 12D+2 0.32892 0.00000 0.00000 0.00000 -0.81661
|
|
81 12D-2 0.00000 -0.32892 0.00000 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 0.55707 0.00000 0.00000
|
|
83 13D+1 0.00000 -0.74755 0.00000 0.00000 0.00000
|
|
84 13D-1 0.74755 0.00000 0.00000 0.00000 0.31496
|
|
85 13D+2 -0.34968 0.00000 0.00000 0.00000 1.02146
|
|
86 13D-2 0.00000 0.34968 0.00000 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.06549 0.00000 0.00000
|
|
88 14D+1 0.00000 -0.09027 0.00000 0.00000 0.00000
|
|
89 14D-1 0.09027 0.00000 0.00000 0.00000 0.04605
|
|
90 14D+2 -0.03914 0.00000 0.00000 0.00000 0.13389
|
|
91 14D-2 0.00000 0.03914 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 -0.53798 0.00000 0.00000
|
|
93 15F+1 0.00000 0.46715 0.00000 0.00000 0.00000
|
|
94 15F-1 -0.46715 0.00000 0.00000 0.00000 -0.14852
|
|
95 15F+2 0.26558 0.00000 0.00000 0.00000 -0.35554
|
|
96 15F-2 0.00000 -0.26558 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 1.04111 0.00000
|
|
98 15F-3 0.00000 0.00000 -0.39996 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.03637 0.00000 0.00000
|
|
100 16F+1 0.00000 -0.02865 0.00000 0.00000 0.00000
|
|
101 16F-1 0.02865 0.00000 0.00000 0.00000 0.00930
|
|
102 16F+2 -0.01887 0.00000 0.00000 0.00000 0.02806
|
|
103 16F-2 0.00000 0.01887 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 -0.10472 0.00000
|
|
105 16F-3 0.00000 0.00000 0.03941 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 -0.00734 0.00000 0.00000
|
|
107 17G+1 0.00000 0.01450 0.00000 0.00000 0.00000
|
|
108 17G-1 -0.01450 0.00000 0.00000 0.00000 -0.00433
|
|
109 17G+2 0.00623 0.00000 0.00000 0.00000 0.00343
|
|
110 17G-2 0.00000 -0.00623 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 -0.00670 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00215 0.00000 0.00000
|
|
113 17G+4 0.00059 0.00000 0.00000 0.00000 0.00054
|
|
114 17G-4 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
115 3 H 1S -0.02481 0.00000 0.00436 0.00000 -0.00344
|
|
116 2S 0.00688 0.00000 -0.40281 0.00000 -0.19822
|
|
117 3S 2.08086 0.00000 -0.28449 0.00000 -0.00311
|
|
118 4S 0.28052 0.00000 -0.38683 0.00000 -0.37322
|
|
119 5PX 0.00000 0.00699 0.00000 -0.01067 0.00000
|
|
120 5PY 0.03046 0.00000 0.01266 0.00000 0.00852
|
|
121 5PZ 0.00323 0.00000 0.00419 0.00000 -0.01373
|
|
122 6PX 0.00000 -0.03932 0.00000 0.08806 0.00000
|
|
123 6PY -0.30321 0.00000 0.05858 0.00000 -0.02166
|
|
124 6PZ 0.00209 0.00000 -0.05725 0.00000 0.08220
|
|
125 7PX 0.00000 -0.47327 0.00000 0.15885 0.00000
|
|
126 7PY -0.60094 0.00000 0.08534 0.00000 -0.07851
|
|
127 7PZ -0.40984 0.00000 0.38585 0.00000 -0.29123
|
|
128 8D 0 -0.00325 0.00000 0.01425 0.00000 -0.00036
|
|
129 8D+1 0.00000 0.00275 0.00000 0.00756 0.00000
|
|
130 8D-1 -0.01192 0.00000 0.00165 0.00000 -0.00476
|
|
131 8D+2 -0.00416 0.00000 0.00367 0.00000 0.00264
|
|
132 8D-2 0.00000 -0.00718 0.00000 -0.00366 0.00000
|
|
133 9D 0 -0.07733 0.00000 -0.06579 0.00000 0.02099
|
|
134 9D+1 0.00000 -0.02991 0.00000 -0.01690 0.00000
|
|
135 9D-1 0.09909 0.00000 -0.06741 0.00000 -0.03007
|
|
136 9D+2 -0.11821 0.00000 -0.00414 0.00000 -0.03973
|
|
137 9D-2 0.00000 0.04912 0.00000 -0.05529 0.00000
|
|
138 10F 0 0.00585 0.00000 -0.01426 0.00000 -0.00068
|
|
139 10F+1 0.00000 -0.00350 0.00000 -0.00267 0.00000
|
|
140 10F-1 0.00914 0.00000 -0.00944 0.00000 -0.00278
|
|
141 10F+2 0.00875 0.00000 -0.01737 0.00000 -0.00785
|
|
142 10F-2 0.00000 0.00043 0.00000 -0.00610 0.00000
|
|
143 10F+3 0.00000 -0.00097 0.00000 -0.00810 0.00000
|
|
144 10F-3 0.00757 0.00000 0.00261 0.00000 0.00166
|
|
145 4 H 1S 0.01241 0.02149 0.00436 0.00000 0.00172
|
|
146 2S -0.00344 -0.00596 -0.40281 0.00000 0.09911
|
|
147 3S -1.04043 -1.80208 -0.28449 0.00000 0.00156
|
|
148 4S -0.14026 -0.24293 -0.38683 0.00000 0.18661
|
|
149 5PX -0.01621 -0.02110 0.01096 0.00534 -0.00778
|
|
150 5PY 0.00237 0.01621 -0.00633 0.00924 -0.00496
|
|
151 5PZ -0.00161 -0.00280 0.00419 0.00000 0.00686
|
|
152 6PX 0.14832 0.21758 0.05073 -0.04403 0.03334
|
|
153 6PY -0.04631 -0.14832 -0.02929 -0.07626 0.03609
|
|
154 6PZ -0.00105 -0.00181 -0.05725 0.00000 -0.04110
|
|
155 7PX 0.46515 0.33238 0.07391 -0.07943 0.29087
|
|
156 7PY 0.20472 -0.46515 -0.04267 -0.13757 0.42528
|
|
157 7PZ 0.20492 0.35493 0.38585 0.00000 0.14562
|
|
158 8D 0 0.00162 0.00281 0.01425 0.00000 0.00018
|
|
159 8D+1 0.00397 0.00963 0.00143 -0.00378 0.00260
|
|
160 8D-1 -0.00504 -0.00397 -0.00082 -0.00654 -0.00026
|
|
161 8D+2 0.00435 -0.00491 -0.00183 0.00317 0.00719
|
|
162 8D-2 0.00491 0.00133 0.00318 0.00183 0.00262
|
|
163 9D 0 0.03866 0.06697 -0.06579 0.00000 -0.01049
|
|
164 9D+1 -0.02996 -0.08180 -0.05838 0.00845 0.01290
|
|
165 9D-1 0.04721 0.02996 0.03370 0.01464 -0.00774
|
|
166 9D+2 -0.06639 -0.02992 0.00207 0.04788 -0.11672
|
|
167 9D-2 0.02992 0.10094 -0.00358 0.02764 -0.04445
|
|
168 10F 0 -0.00292 -0.00506 -0.01426 0.00000 0.00034
|
|
169 10F+1 -0.00244 -0.00773 -0.00817 0.00133 -0.00137
|
|
170 10F-1 0.00491 0.00244 0.00472 0.00231 -0.00515
|
|
171 10F+2 0.00187 0.00397 0.00868 0.00528 0.00013
|
|
172 10F-2 -0.00397 -0.00646 -0.01504 0.00305 0.00461
|
|
173 10F+3 -0.00084 0.00048 0.00000 -0.00810 0.01382
|
|
174 10F-3 -0.00378 -0.00655 0.00261 0.00000 -0.00083
|
|
175 5 H 1S 0.01241 -0.02149 0.00436 0.00000 0.00172
|
|
176 2S -0.00344 0.00596 -0.40281 0.00000 0.09911
|
|
177 3S -1.04043 1.80208 -0.28449 0.00000 0.00156
|
|
178 4S -0.14026 0.24293 -0.38683 0.00000 0.18661
|
|
179 5PX 0.01621 -0.02110 -0.01096 0.00534 0.00778
|
|
180 5PY 0.00237 -0.01621 -0.00633 -0.00924 -0.00496
|
|
181 5PZ -0.00161 0.00280 0.00419 0.00000 0.00686
|
|
182 6PX -0.14832 0.21758 -0.05073 -0.04403 -0.03334
|
|
183 6PY -0.04631 0.14832 -0.02929 0.07626 0.03609
|
|
184 6PZ -0.00105 0.00181 -0.05725 0.00000 -0.04110
|
|
185 7PX -0.46515 0.33238 -0.07391 -0.07943 -0.29087
|
|
186 7PY 0.20472 0.46515 -0.04267 0.13757 0.42528
|
|
187 7PZ 0.20492 -0.35493 0.38585 0.00000 0.14562
|
|
188 8D 0 0.00162 -0.00281 0.01425 0.00000 0.00018
|
|
189 8D+1 -0.00397 0.00963 -0.00143 -0.00378 -0.00260
|
|
190 8D-1 -0.00504 0.00397 -0.00082 0.00654 -0.00026
|
|
191 8D+2 0.00435 0.00491 -0.00183 -0.00317 0.00719
|
|
192 8D-2 -0.00491 0.00133 -0.00318 0.00183 -0.00262
|
|
193 9D 0 0.03866 -0.06697 -0.06579 0.00000 -0.01049
|
|
194 9D+1 0.02996 -0.08180 0.05838 0.00845 -0.01290
|
|
195 9D-1 0.04721 -0.02996 0.03370 -0.01464 -0.00774
|
|
196 9D+2 -0.06639 0.02992 0.00207 -0.04788 -0.11672
|
|
197 9D-2 -0.02992 0.10094 0.00358 0.02764 0.04445
|
|
198 10F 0 -0.00292 0.00506 -0.01426 0.00000 0.00034
|
|
199 10F+1 0.00244 -0.00773 0.00817 0.00133 0.00137
|
|
200 10F-1 0.00491 -0.00244 0.00472 -0.00231 -0.00515
|
|
201 10F+2 0.00187 -0.00397 0.00868 -0.00528 0.00013
|
|
202 10F-2 0.00397 -0.00646 0.01504 0.00305 -0.00461
|
|
203 10F+3 0.00084 0.00048 0.00000 -0.00810 -0.01382
|
|
204 10F-3 -0.00378 0.00655 0.00261 0.00000 -0.00083
|
|
56 57 58 59 60
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.57453 1.61742 1.64413 1.72839 1.72839
|
|
1 1 C 1S 0.00000 -0.00935 -0.02466 0.00000 0.00000
|
|
2 2S 0.00000 -0.00842 0.07676 0.00000 0.00000
|
|
3 3S 0.00000 -0.89611 -0.26983 0.00000 0.00000
|
|
4 4S 0.00000 5.16079 4.62791 0.00000 0.00000
|
|
5 5S 0.00000 4.90100 4.03781 0.00000 0.00000
|
|
6 6PX 0.03833 0.00000 0.00000 0.00000 -0.01596
|
|
7 6PY 0.00000 0.00000 0.00000 -0.01596 0.00000
|
|
8 6PZ 0.00000 -0.02929 0.11402 0.00000 0.00000
|
|
9 7PX 0.08021 0.00000 0.00000 0.00000 -0.15583
|
|
10 7PY 0.00000 0.00000 0.00000 -0.15583 0.00000
|
|
11 7PZ 0.00000 -0.47686 0.54299 0.00000 0.00000
|
|
12 8PX -0.47227 0.00000 0.00000 0.00000 1.78861
|
|
13 8PY 0.00000 0.00000 0.00000 1.78861 0.00000
|
|
14 8PZ 0.00000 1.10795 -4.43745 0.00000 0.00000
|
|
15 9PX 0.27568 0.00000 0.00000 0.00000 0.73783
|
|
16 9PY 0.00000 0.00000 0.00000 0.73783 0.00000
|
|
17 9PZ 0.00000 0.31975 -0.28662 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.01090 0.03633 0.00000 0.00000
|
|
19 10D+1 0.01177 0.00000 0.00000 0.00000 0.00021
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.01182 0.00000
|
|
22 10D-2 0.00447 0.00000 0.00000 0.00000 0.01182
|
|
23 11D 0 0.00000 -0.11985 -0.43042 0.00000 0.00000
|
|
24 11D+1 -0.02004 0.00000 0.00000 0.00000 -0.11224
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.11224 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.10900 0.00000
|
|
27 11D-2 0.03262 0.00000 0.00000 0.00000 -0.10900
|
|
28 12D 0 0.00000 -0.28035 -0.79733 0.00000 0.00000
|
|
29 12D+1 0.34644 0.00000 0.00000 0.00000 -0.52013
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.52013 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.09950 0.00000
|
|
32 12D-2 -0.84027 0.00000 0.00000 0.00000 -0.09950
|
|
33 13F 0 0.00000 0.00951 -0.00473 0.00000 0.00000
|
|
34 13F+1 0.01095 0.00000 0.00000 0.00000 -0.01643
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.01643 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00872 0.00000
|
|
37 13F-2 -0.01960 0.00000 0.00000 0.00000 0.00872
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00872 -0.02092 0.00000 0.00000
|
|
40 14F 0 0.00000 0.25638 0.36056 0.00000 0.00000
|
|
41 14F+1 -0.03450 0.00000 0.00000 0.00000 0.12387
|
|
42 14F-1 0.00000 0.00000 0.00000 0.12387 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.04052 0.00000
|
|
44 14F-2 0.27522 0.00000 0.00000 0.00000 0.04052
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.43906 -0.25628 0.00000 0.00000
|
|
47 15G 0 0.00000 0.04323 -0.04814 0.00000 0.00000
|
|
48 15G+1 -0.00182 0.00000 0.00000 0.00000 0.01478
|
|
49 15G-1 0.00000 0.00000 0.00000 0.01478 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.00810 0.00000
|
|
51 15G-2 -0.00433 0.00000 0.00000 0.00000 -0.00810
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.01313 0.07927 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.02816 0.00000
|
|
55 15G-4 0.02501 0.00000 0.00000 0.00000 -0.02816
|
|
56 2 Cl 1S 0.00000 0.00588 -0.00058 0.00000 0.00000
|
|
57 2S 0.00000 0.01009 -0.01562 0.00000 0.00000
|
|
58 3S 0.00000 0.06199 -0.01893 0.00000 0.00000
|
|
59 4S 0.00000 0.24327 -0.06121 0.00000 0.00000
|
|
60 5S 0.00000 0.32625 -0.47126 0.00000 0.00000
|
|
61 6S 0.00000 -2.64365 1.75101 0.00000 0.00000
|
|
62 7PX 0.07934 0.00000 0.00000 0.00000 0.33370
|
|
63 7PY 0.00000 0.00000 0.00000 0.33370 0.00000
|
|
64 7PZ 0.00000 -0.11126 0.11565 0.00000 0.00000
|
|
65 8PX 0.04903 0.00000 0.00000 0.00000 0.20443
|
|
66 8PY 0.00000 0.00000 0.00000 0.20443 0.00000
|
|
67 8PZ 0.00000 -0.02359 -0.00806 0.00000 0.00000
|
|
68 9PX -0.41677 0.00000 0.00000 0.00000 -1.82700
|
|
69 9PY 0.00000 0.00000 0.00000 -1.82700 0.00000
|
|
70 9PZ 0.00000 0.30223 -0.27539 0.00000 0.00000
|
|
71 10PX 0.39465 0.00000 0.00000 0.00000 2.13394
|
|
72 10PY 0.00000 0.00000 0.00000 2.13394 0.00000
|
|
73 10PZ 0.00000 0.66858 -0.47551 0.00000 0.00000
|
|
74 11PX -0.17893 0.00000 0.00000 0.00000 -1.11761
|
|
75 11PY 0.00000 0.00000 0.00000 -1.11761 0.00000
|
|
76 11PZ 0.00000 1.12812 -1.13059 0.00000 0.00000
|
|
77 12D 0 0.00000 -1.16898 1.89500 0.00000 0.00000
|
|
78 12D+1 -0.23164 0.00000 0.00000 0.00000 0.67101
|
|
79 12D-1 0.00000 0.00000 0.00000 0.67101 0.00000
|
|
80 12D+2 0.00000 0.00000 0.00000 0.13666 0.00000
|
|
81 12D-2 -0.81661 0.00000 0.00000 0.00000 0.13666
|
|
82 13D 0 0.00000 0.30057 -0.91755 0.00000 0.00000
|
|
83 13D+1 0.31496 0.00000 0.00000 0.00000 -0.54949
|
|
84 13D-1 0.00000 0.00000 0.00000 -0.54949 0.00000
|
|
85 13D+2 0.00000 0.00000 0.00000 -0.14059 0.00000
|
|
86 13D-2 1.02146 0.00000 0.00000 0.00000 -0.14059
|
|
87 14D 0 0.00000 0.08469 -0.12006 0.00000 0.00000
|
|
88 14D+1 0.04605 0.00000 0.00000 0.00000 -0.07324
|
|
89 14D-1 0.00000 0.00000 0.00000 -0.07324 0.00000
|
|
90 14D+2 0.00000 0.00000 0.00000 -0.02142 0.00000
|
|
91 14D-2 0.13389 0.00000 0.00000 0.00000 -0.02142
|
|
92 15F 0 0.00000 0.65178 -0.37982 0.00000 0.00000
|
|
93 15F+1 -0.14852 0.00000 0.00000 0.00000 -0.32586
|
|
94 15F-1 0.00000 0.00000 0.00000 -0.32586 0.00000
|
|
95 15F+2 0.00000 0.00000 0.00000 -0.13098 0.00000
|
|
96 15F-2 -0.35554 0.00000 0.00000 0.00000 -0.13098
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 -0.76771 -0.46019 0.00000 0.00000
|
|
99 16F 0 0.00000 -0.05476 0.05942 0.00000 0.00000
|
|
100 16F+1 0.00930 0.00000 0.00000 0.00000 0.03268
|
|
101 16F-1 0.00000 0.00000 0.00000 0.03268 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00000 0.00926 0.00000
|
|
103 16F-2 0.02806 0.00000 0.00000 0.00000 0.00926
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.07309 0.04281 0.00000 0.00000
|
|
106 17G 0 0.00000 -0.05057 0.06122 0.00000 0.00000
|
|
107 17G+1 -0.00433 0.00000 0.00000 0.00000 0.01726
|
|
108 17G-1 0.00000 0.00000 0.00000 0.01726 0.00000
|
|
109 17G+2 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
110 17G-2 0.00343 0.00000 0.00000 0.00000 -0.00220
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00068 0.00016 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00000 -0.00087 0.00000
|
|
114 17G-4 -0.00054 0.00000 0.00000 0.00000 0.00087
|
|
115 3 H 1S 0.00000 0.01978 0.01790 0.01245 0.00000
|
|
116 2S 0.00000 0.03705 0.02348 0.00716 0.00000
|
|
117 3S 0.00000 -2.36994 -3.67674 -1.80955 0.00000
|
|
118 4S 0.00000 -0.39749 -0.51566 -0.09345 0.00000
|
|
119 5PX -0.00945 0.00000 0.00000 0.00000 0.00134
|
|
120 5PY 0.00000 -0.01867 -0.02748 -0.00800 0.00000
|
|
121 5PZ 0.00000 0.00875 -0.01565 0.01172 0.00000
|
|
122 6PX 0.05534 0.00000 0.00000 0.00000 -0.00804
|
|
123 6PY 0.00000 0.19604 0.30209 0.11984 0.00000
|
|
124 6PZ 0.00000 -0.09297 0.03683 -0.08172 0.00000
|
|
125 7PX 0.59321 0.00000 0.00000 0.00000 -0.34729
|
|
126 7PY 0.00000 0.66608 1.28142 0.65841 0.00000
|
|
127 7PZ 0.00000 -0.64373 -0.32185 0.21926 0.00000
|
|
128 8D 0 0.00000 -0.00750 -0.00369 0.00754 0.00000
|
|
129 8D+1 0.00124 0.00000 0.00000 0.00000 0.01080
|
|
130 8D-1 0.00000 0.00232 0.00995 0.00475 0.00000
|
|
131 8D+2 0.00000 0.00497 0.00243 0.00342 0.00000
|
|
132 8D-2 0.00870 0.00000 0.00000 0.00000 0.00399
|
|
133 9D 0 0.00000 0.04663 0.16424 -0.02303 0.00000
|
|
134 9D+1 -0.00029 0.00000 0.00000 0.00000 -0.08743
|
|
135 9D-1 0.00000 0.09498 -0.06865 -0.00501 0.00000
|
|
136 9D+2 0.00000 0.04709 0.15580 0.06232 0.00000
|
|
137 9D-2 -0.14238 0.00000 0.00000 0.00000 0.00336
|
|
138 10F 0 0.00000 0.00830 -0.00264 -0.00301 0.00000
|
|
139 10F+1 -0.00594 0.00000 0.00000 0.00000 0.00005
|
|
140 10F-1 0.00000 0.00960 -0.02053 -0.00233 0.00000
|
|
141 10F+2 0.00000 0.01282 -0.00186 -0.00364 0.00000
|
|
142 10F-2 0.00279 0.00000 0.00000 0.00000 0.00241
|
|
143 10F+3 -0.01596 0.00000 0.00000 0.00000 0.00590
|
|
144 10F-3 0.00000 -0.00631 -0.00666 -0.00496 0.00000
|
|
145 4 H 1S -0.00298 0.01978 0.01790 -0.00623 0.01078
|
|
146 2S -0.17166 0.03705 0.02348 -0.00358 0.00620
|
|
147 3S -0.00270 -2.36994 -3.67674 0.90478 -1.56712
|
|
148 4S -0.32322 -0.39749 -0.51566 0.04673 -0.08093
|
|
149 5PX 0.00402 -0.01617 -0.02380 0.00405 -0.00567
|
|
150 5PY -0.00778 0.00934 0.01374 -0.00100 0.00405
|
|
151 5PZ -0.01189 0.00875 -0.01565 -0.00586 0.01015
|
|
152 6PX -0.00241 0.16978 0.26162 -0.05537 0.08787
|
|
153 6PY 0.03334 -0.09802 -0.15105 0.02393 -0.05537
|
|
154 6PZ 0.07119 -0.09297 0.03683 0.04086 -0.07077
|
|
155 7PX 0.08942 0.57684 1.10974 -0.43548 0.40699
|
|
156 7PY 0.29087 -0.33304 -0.64071 -0.09586 -0.43548
|
|
157 7PZ -0.25222 -0.64373 -0.32185 -0.10963 0.18988
|
|
158 8D 0 -0.00031 -0.00750 -0.00369 -0.00377 0.00653
|
|
159 8D+1 -0.00326 0.00201 0.00862 0.00262 0.00626
|
|
160 8D-1 0.00260 -0.00116 -0.00497 0.00929 0.00262
|
|
161 8D+2 0.00262 -0.00249 -0.00122 0.00385 0.00025
|
|
162 8D-2 0.00416 0.00431 0.00211 0.00025 0.00356
|
|
163 9D 0 0.01818 0.04663 0.16424 0.01151 -0.01994
|
|
164 9D+1 -0.02263 0.08226 -0.05945 -0.03569 -0.02561
|
|
165 9D-1 0.01290 -0.04749 0.03432 -0.06682 -0.03569
|
|
166 9D+2 -0.04445 -0.02354 -0.07790 0.01810 -0.02553
|
|
167 9D-2 -0.06539 0.04078 0.13493 -0.02553 0.04758
|
|
168 10F 0 -0.00059 0.00830 -0.00264 0.00151 -0.00261
|
|
169 10F+1 -0.00357 0.00832 -0.01778 0.00103 -0.00174
|
|
170 10F-1 -0.00137 -0.00480 0.01027 -0.00055 0.00103
|
|
171 10F+2 0.00461 -0.00641 0.00093 0.00089 0.00262
|
|
172 10F-2 -0.00519 0.01111 -0.00161 0.00262 -0.00213
|
|
173 10F+3 0.00798 0.00000 0.00000 -0.00511 -0.00295
|
|
174 10F-3 0.00144 -0.00631 -0.00666 0.00248 -0.00430
|
|
175 5 H 1S 0.00298 0.01978 0.01790 -0.00623 -0.01078
|
|
176 2S 0.17166 0.03705 0.02348 -0.00358 -0.00620
|
|
177 3S 0.00270 -2.36994 -3.67674 0.90478 1.56712
|
|
178 4S 0.32322 -0.39749 -0.51566 0.04673 0.08093
|
|
179 5PX 0.00402 0.01617 0.02380 -0.00405 -0.00567
|
|
180 5PY 0.00778 0.00934 0.01374 -0.00100 -0.00405
|
|
181 5PZ 0.01189 0.00875 -0.01565 -0.00586 -0.01015
|
|
182 6PX -0.00241 -0.16978 -0.26162 0.05537 0.08787
|
|
183 6PY -0.03334 -0.09802 -0.15105 0.02393 0.05537
|
|
184 6PZ -0.07119 -0.09297 0.03683 0.04086 0.07077
|
|
185 7PX 0.08942 -0.57684 -1.10974 0.43548 0.40699
|
|
186 7PY -0.29087 -0.33304 -0.64071 -0.09586 0.43548
|
|
187 7PZ 0.25222 -0.64373 -0.32185 -0.10963 -0.18988
|
|
188 8D 0 0.00031 -0.00750 -0.00369 -0.00377 -0.00653
|
|
189 8D+1 -0.00326 -0.00201 -0.00862 -0.00262 0.00626
|
|
190 8D-1 -0.00260 -0.00116 -0.00497 0.00929 -0.00262
|
|
191 8D+2 -0.00262 -0.00249 -0.00122 0.00385 -0.00025
|
|
192 8D-2 0.00416 -0.00431 -0.00211 -0.00025 0.00356
|
|
193 9D 0 -0.01818 0.04663 0.16424 0.01151 0.01994
|
|
194 9D+1 -0.02263 -0.08226 0.05945 0.03569 -0.02561
|
|
195 9D-1 -0.01290 -0.04749 0.03432 -0.06682 0.03569
|
|
196 9D+2 0.04445 -0.02354 -0.07790 0.01810 0.02553
|
|
197 9D-2 -0.06539 -0.04078 -0.13493 0.02553 0.04758
|
|
198 10F 0 0.00059 0.00830 -0.00264 0.00151 0.00261
|
|
199 10F+1 -0.00357 -0.00832 0.01778 -0.00103 -0.00174
|
|
200 10F-1 0.00137 -0.00480 0.01027 -0.00055 -0.00103
|
|
201 10F+2 -0.00461 -0.00641 0.00093 0.00089 -0.00262
|
|
202 10F-2 -0.00519 -0.01111 0.00161 -0.00262 -0.00213
|
|
203 10F+3 0.00798 0.00000 0.00000 0.00511 -0.00295
|
|
204 10F-3 -0.00144 -0.00631 -0.00666 0.00248 0.00430
|
|
61 62 63 64 65
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 1.80248 1.80248 1.90087 1.90087 2.00106
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.02344
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.05838
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.55660
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.51556
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.69420
|
|
6 6PX 0.02033 0.00000 0.00000 -0.18999 0.00000
|
|
7 6PY 0.00000 0.02033 0.18999 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01059
|
|
9 7PX 0.33697 0.00000 0.00000 -0.77520 0.00000
|
|
10 7PY 0.00000 0.33697 0.77520 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.71241
|
|
12 8PX -1.82712 0.00000 0.00000 11.97628 0.00000
|
|
13 8PY 0.00000 -1.82712 -11.97628 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -4.77382
|
|
15 9PX 0.23692 0.00000 0.00000 2.44047 0.00000
|
|
16 9PY 0.00000 0.23692 -2.44047 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -2.08688
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.09063
|
|
19 10D+1 -0.01417 0.00000 0.00000 0.06579 0.00000
|
|
20 10D-1 0.00000 -0.01417 -0.06579 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.02538 -0.09062 0.00000 0.00000
|
|
22 10D-2 -0.02538 0.00000 0.00000 0.09062 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.05868
|
|
24 11D+1 -0.18966 0.00000 0.00000 -0.63377 0.00000
|
|
25 11D-1 0.00000 -0.18966 0.63377 0.00000 0.00000
|
|
26 11D+2 0.00000 0.08970 0.87113 0.00000 0.00000
|
|
27 11D-2 0.08970 0.00000 0.00000 -0.87113 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -3.45279
|
|
29 12D+1 1.51986 0.00000 0.00000 -2.81260 0.00000
|
|
30 12D-1 0.00000 1.51986 2.81260 0.00000 0.00000
|
|
31 12D+2 0.00000 1.68672 2.10794 0.00000 0.00000
|
|
32 12D-2 1.68672 0.00000 0.00000 -2.10794 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.07015
|
|
34 13F+1 -0.01423 0.00000 0.00000 -0.00537 0.00000
|
|
35 13F-1 0.00000 -0.01423 0.00537 0.00000 0.00000
|
|
36 13F+2 0.00000 0.02207 -0.03591 0.00000 0.00000
|
|
37 13F-2 0.02207 0.00000 0.00000 0.03591 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.01904
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.63797
|
|
41 14F+1 0.23306 0.00000 0.00000 -0.58022 0.00000
|
|
42 14F-1 0.00000 0.23306 0.58022 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.30908 -0.46989 0.00000 0.00000
|
|
44 14F-2 -0.30908 0.00000 0.00000 0.46989 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.82285
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.02797
|
|
48 15G+1 -0.00362 0.00000 0.00000 0.08798 0.00000
|
|
49 15G-1 0.00000 -0.00362 -0.08798 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.00285 -0.03780 0.00000 0.00000
|
|
51 15G-2 -0.00285 0.00000 0.00000 0.03780 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.04854
|
|
54 15G+4 0.00000 -0.03435 -0.13608 0.00000 0.00000
|
|
55 15G-4 0.03435 0.00000 0.00000 -0.13608 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01537
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 -0.02264
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 -0.16447
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.87130
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 0.71709
|
|
61 6S 0.00000 0.00000 0.00000 0.00000 5.56015
|
|
62 7PX -0.04981 0.00000 0.00000 0.06385 0.00000
|
|
63 7PY 0.00000 -0.04981 -0.06385 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 -0.20943
|
|
65 8PX -0.04057 0.00000 0.00000 0.03439 0.00000
|
|
66 8PY 0.00000 -0.04057 -0.03439 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 -0.13865
|
|
68 9PX 0.33658 0.00000 0.00000 -0.36867 0.00000
|
|
69 9PY 0.00000 0.33658 0.36867 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 1.60161
|
|
71 10PX -0.59693 0.00000 0.00000 0.55638 0.00000
|
|
72 10PY 0.00000 -0.59693 -0.55638 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 -4.84942
|
|
74 11PX -0.29056 0.00000 0.00000 -0.14684 0.00000
|
|
75 11PY 0.00000 -0.29056 0.14684 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 -1.07917
|
|
77 12D 0 0.00000 0.00000 0.00000 0.00000 2.04770
|
|
78 12D+1 1.05270 0.00000 0.00000 -0.59010 0.00000
|
|
79 12D-1 0.00000 1.05270 0.59010 0.00000 0.00000
|
|
80 12D+2 0.00000 -0.67651 0.22011 0.00000 0.00000
|
|
81 12D-2 -0.67651 0.00000 0.00000 -0.22011 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 0.00000 0.05423
|
|
83 13D+1 -0.56060 0.00000 0.00000 0.34207 0.00000
|
|
84 13D-1 0.00000 -0.56060 -0.34207 0.00000 0.00000
|
|
85 13D+2 0.00000 0.53162 -0.18516 0.00000 0.00000
|
|
86 13D-2 0.53162 0.00000 0.00000 0.18516 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.00000 -0.14152
|
|
88 14D+1 -0.08788 0.00000 0.00000 0.06568 0.00000
|
|
89 14D-1 0.00000 -0.08788 -0.06568 0.00000 0.00000
|
|
90 14D+2 0.00000 0.06797 -0.01780 0.00000 0.00000
|
|
91 14D-2 0.06797 0.00000 0.00000 0.01780 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 -0.81980
|
|
93 15F+1 -0.44682 0.00000 0.00000 0.26340 0.00000
|
|
94 15F-1 0.00000 -0.44682 -0.26340 0.00000 0.00000
|
|
95 15F+2 0.00000 0.79269 -0.39714 0.00000 0.00000
|
|
96 15F-2 0.79269 0.00000 0.00000 0.39714 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 0.00000 -0.01873
|
|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.01650
|
|
100 16F+1 0.03608 0.00000 0.00000 -0.00741 0.00000
|
|
101 16F-1 0.00000 0.03608 0.00741 0.00000 0.00000
|
|
102 16F+2 0.00000 -0.05661 0.03046 0.00000 0.00000
|
|
103 16F-2 -0.05661 0.00000 0.00000 -0.03046 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00348
|
|
106 17G 0 0.00000 0.00000 0.00000 0.00000 0.07045
|
|
107 17G+1 0.02732 0.00000 0.00000 -0.01357 0.00000
|
|
108 17G-1 0.00000 0.02732 0.01357 0.00000 0.00000
|
|
109 17G+2 0.00000 0.01377 -0.01417 0.00000 0.00000
|
|
110 17G-2 0.01377 0.00000 0.00000 0.01417 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00181
|
|
113 17G+4 0.00000 -0.00071 0.00385 0.00000 0.00000
|
|
114 17G-4 0.00071 0.00000 0.00000 0.00385 0.00000
|
|
115 3 H 1S 0.00000 -0.01605 -0.08051 0.00000 0.02383
|
|
116 2S 0.00000 0.49262 0.20312 0.00000 -0.28789
|
|
117 3S 0.00000 2.40826 12.79581 0.00000 -2.26175
|
|
118 4S 0.00000 -0.22252 0.89709 0.00000 -0.08959
|
|
119 5PX -0.00733 0.00000 0.00000 -0.00477 0.00000
|
|
120 5PY 0.00000 0.00588 0.08673 0.00000 -0.01463
|
|
121 5PZ 0.00000 0.01246 -0.03016 0.00000 0.03241
|
|
122 6PX 0.05294 0.00000 0.00000 0.05997 0.00000
|
|
123 6PY 0.00000 -0.21946 -1.11898 0.00000 0.28864
|
|
124 6PZ 0.00000 -0.02855 0.41739 0.00000 -0.31902
|
|
125 7PX -0.51344 0.00000 0.00000 -1.11966 0.00000
|
|
126 7PY 0.00000 -0.46240 -4.25215 0.00000 0.39447
|
|
127 7PZ 0.00000 -0.06524 1.29891 0.00000 -0.28810
|
|
128 8D 0 0.00000 0.00765 0.00012 0.00000 -0.00475
|
|
129 8D+1 -0.00796 0.00000 0.00000 0.00107 0.00000
|
|
130 8D-1 0.00000 -0.00027 -0.02478 0.00000 -0.00065
|
|
131 8D+2 0.00000 -0.01893 -0.03418 0.00000 0.02266
|
|
132 8D-2 -0.00457 0.00000 0.00000 -0.00567 0.00000
|
|
133 9D 0 0.00000 -0.05925 -0.22901 0.00000 0.01458
|
|
134 9D+1 0.08873 0.00000 0.00000 -0.06737 0.00000
|
|
135 9D-1 0.00000 -0.03207 -0.27628 0.00000 0.11156
|
|
136 9D+2 0.00000 0.12276 -0.29833 0.00000 -0.07685
|
|
137 9D-2 0.04361 0.00000 0.00000 0.16189 0.00000
|
|
138 10F 0 0.00000 0.00134 -0.02306 0.00000 -0.01086
|
|
139 10F+1 -0.00608 0.00000 0.00000 0.00284 0.00000
|
|
140 10F-1 0.00000 -0.01437 0.00260 0.00000 0.01252
|
|
141 10F+2 0.00000 0.00740 -0.01958 0.00000 -0.00953
|
|
142 10F-2 -0.01102 0.00000 0.00000 0.01990 0.00000
|
|
143 10F+3 0.00806 0.00000 0.00000 0.02081 0.00000
|
|
144 10F-3 0.00000 -0.01614 0.01054 0.00000 -0.00803
|
|
145 4 H 1S -0.01390 0.00802 0.04026 0.06972 0.02383
|
|
146 2S 0.42662 -0.24631 -0.10156 -0.17591 -0.28789
|
|
147 3S 2.08561 -1.20413 -6.39790 -11.08149 -2.26175
|
|
148 4S -0.19270 0.11126 -0.44855 -0.77690 -0.08959
|
|
149 5PX 0.00257 -0.00572 -0.03549 -0.06624 -0.01267
|
|
150 5PY -0.00572 -0.00403 0.02526 0.03549 0.00732
|
|
151 5PZ 0.01079 -0.00623 0.01508 0.02612 0.03241
|
|
152 6PX -0.15136 0.11795 0.45856 0.85423 0.24997
|
|
153 6PY 0.11795 -0.01516 -0.32472 -0.45856 -0.14432
|
|
154 6PZ -0.02473 0.01428 -0.20869 -0.36147 -0.31902
|
|
155 7PX -0.47516 -0.02210 2.32606 2.90919 0.34162
|
|
156 7PY -0.02210 -0.50068 -0.22329 -2.32606 -0.19724
|
|
157 7PZ -0.05650 0.03262 -0.64946 -1.12489 -0.28810
|
|
158 8D 0 0.00662 -0.00382 -0.00006 -0.00011 -0.00475
|
|
159 8D+1 -0.00219 -0.00333 0.01027 0.01885 -0.00056
|
|
160 8D-1 -0.00333 -0.00604 -0.00699 -0.01027 0.00032
|
|
161 8D+2 0.00622 -0.00816 -0.00429 -0.01726 -0.01133
|
|
162 8D-2 -0.01534 0.00622 0.01726 0.02422 0.01962
|
|
163 9D 0 -0.05131 0.02963 0.11451 0.19833 0.01458
|
|
164 9D+1 -0.00187 0.05231 0.14880 0.19037 0.09661
|
|
165 9D-1 0.05231 0.05853 -0.01854 -0.14880 -0.05578
|
|
166 9D+2 -0.03427 0.06340 -0.19600 -0.05908 0.03842
|
|
167 9D-2 0.10297 -0.03427 0.05908 0.26422 -0.06655
|
|
168 10F 0 0.00116 -0.00067 0.01153 0.01997 -0.01086
|
|
169 10F+1 -0.01230 0.00359 -0.00236 -0.00124 0.01084
|
|
170 10F-1 0.00359 -0.00815 -0.00148 0.00236 -0.00626
|
|
171 10F+2 -0.00798 -0.00642 -0.01982 0.00014 0.00476
|
|
172 10F-2 0.00279 -0.00798 -0.00014 0.01966 -0.00825
|
|
173 10F+3 -0.00403 -0.00698 0.01803 -0.01041 0.00000
|
|
174 10F-3 -0.01397 0.00807 -0.00527 -0.00913 -0.00803
|
|
175 5 H 1S 0.01390 0.00802 0.04026 -0.06972 0.02383
|
|
176 2S -0.42662 -0.24631 -0.10156 0.17591 -0.28789
|
|
177 3S -2.08561 -1.20413 -6.39790 11.08149 -2.26175
|
|
178 4S 0.19270 0.11126 -0.44855 0.77690 -0.08959
|
|
179 5PX 0.00257 0.00572 0.03549 -0.06624 0.01267
|
|
180 5PY 0.00572 -0.00403 0.02526 -0.03549 0.00732
|
|
181 5PZ -0.01079 -0.00623 0.01508 -0.02612 0.03241
|
|
182 6PX -0.15136 -0.11795 -0.45856 0.85423 -0.24997
|
|
183 6PY -0.11795 -0.01516 -0.32472 0.45856 -0.14432
|
|
184 6PZ 0.02473 0.01428 -0.20869 0.36147 -0.31902
|
|
185 7PX -0.47516 0.02210 -2.32606 2.90919 -0.34162
|
|
186 7PY 0.02210 -0.50068 -0.22329 2.32606 -0.19724
|
|
187 7PZ 0.05650 0.03262 -0.64946 1.12489 -0.28810
|
|
188 8D 0 -0.00662 -0.00382 -0.00006 0.00011 -0.00475
|
|
189 8D+1 -0.00219 0.00333 -0.01027 0.01885 0.00056
|
|
190 8D-1 0.00333 -0.00604 -0.00699 0.01027 0.00032
|
|
191 8D+2 -0.00622 -0.00816 -0.00429 0.01726 -0.01133
|
|
192 8D-2 -0.01534 -0.00622 -0.01726 0.02422 -0.01962
|
|
193 9D 0 0.05131 0.02963 0.11451 -0.19833 0.01458
|
|
194 9D+1 -0.00187 -0.05231 -0.14880 0.19037 -0.09661
|
|
195 9D-1 -0.05231 0.05853 -0.01854 0.14880 -0.05578
|
|
196 9D+2 0.03427 0.06340 -0.19600 0.05908 0.03842
|
|
197 9D-2 0.10297 0.03427 -0.05908 0.26422 0.06655
|
|
198 10F 0 -0.00116 -0.00067 0.01153 -0.01997 -0.01086
|
|
199 10F+1 -0.01230 -0.00359 0.00236 -0.00124 -0.01084
|
|
200 10F-1 -0.00359 -0.00815 -0.00148 -0.00236 -0.00626
|
|
201 10F+2 0.00798 -0.00642 -0.01982 -0.00014 0.00476
|
|
202 10F-2 0.00279 0.00798 0.00014 0.01966 0.00825
|
|
203 10F+3 -0.00403 0.00698 -0.01803 -0.01041 0.00000
|
|
204 10F-3 0.01397 0.00807 -0.00527 0.00913 -0.00803
|
|
66 67 68 69 70
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 2.00711 2.02532 2.02532 2.05658 2.12330
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.02720 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01764 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.59884 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -3.19360 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.60090 0.00000
|
|
6 6PX 0.00000 0.00000 -0.01489 0.00000 0.00000
|
|
7 6PY 0.00000 -0.01489 0.00000 0.00000 -0.01942
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.12673 0.00000
|
|
9 7PX 0.00000 0.00000 -0.19395 0.00000 0.00000
|
|
10 7PY 0.00000 -0.19395 0.00000 0.00000 0.58371
|
|
11 7PZ 0.00000 0.00000 0.00000 -1.03924 0.00000
|
|
12 8PX 0.00000 0.00000 2.04093 0.00000 0.00000
|
|
13 8PY 0.00000 2.04093 0.00000 0.00000 -0.96605
|
|
14 8PZ 0.00000 0.00000 0.00000 3.85565 0.00000
|
|
15 9PX 0.00000 0.00000 -0.02700 0.00000 0.00000
|
|
16 9PY 0.00000 -0.02700 0.00000 0.00000 -1.30671
|
|
17 9PZ 0.00000 0.00000 0.00000 1.57663 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00992 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.04419 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.04419 0.00000 0.00000 -0.02082
|
|
21 10D+2 0.00000 0.00289 0.00000 0.00000 -0.05481
|
|
22 10D-2 0.00000 0.00000 0.00289 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.32535 0.00000
|
|
24 11D+1 0.00000 0.00000 0.72626 0.00000 0.00000
|
|
25 11D-1 0.00000 0.72626 0.00000 0.00000 -0.12983
|
|
26 11D+2 0.00000 -0.24649 0.00000 0.00000 -0.44720
|
|
27 11D-2 0.00000 0.00000 -0.24649 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.50224 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.54356 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.54356 0.00000 0.00000 -0.85019
|
|
31 12D+2 0.00000 0.67616 0.00000 0.00000 3.56420
|
|
32 12D-2 0.00000 0.00000 0.67616 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.01145 0.00000
|
|
34 13F+1 0.00000 0.00000 0.01117 0.00000 0.00000
|
|
35 13F-1 0.00000 0.01117 0.00000 0.00000 -0.02101
|
|
36 13F+2 0.00000 0.01186 0.00000 0.00000 0.05955
|
|
37 13F-2 0.00000 0.00000 0.01186 0.00000 0.00000
|
|
38 13F+3 -0.01472 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.00274 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.65829 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.65678 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.65678 0.00000 0.00000 0.49051
|
|
43 14F+2 0.00000 -0.70048 0.00000 0.00000 -0.71325
|
|
44 14F-2 0.00000 0.00000 -0.70048 0.00000 0.00000
|
|
45 14F+3 2.20851 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.04825 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.08001 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00426 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00426 0.00000 0.00000 -0.05811
|
|
50 15G+2 0.00000 0.04324 0.00000 0.00000 -0.03999
|
|
51 15G-2 0.00000 0.00000 0.04324 0.00000 0.00000
|
|
52 15G+3 -0.22159 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.11483 0.00000
|
|
54 15G+4 0.00000 0.09974 0.00000 0.00000 -0.02912
|
|
55 15G-4 0.00000 0.00000 -0.09974 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 -0.00539 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00540 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 -0.04299 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 -0.12580 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 0.50283 0.00000
|
|
61 6S 0.00000 0.00000 0.00000 -2.79424 0.00000
|
|
62 7PX 0.00000 0.00000 -0.03437 0.00000 0.00000
|
|
63 7PY 0.00000 -0.03437 0.00000 0.00000 0.08690
|
|
64 7PZ 0.00000 0.00000 0.00000 0.11591 0.00000
|
|
65 8PX 0.00000 0.00000 -0.01510 0.00000 0.00000
|
|
66 8PY 0.00000 -0.01510 0.00000 0.00000 0.05811
|
|
67 8PZ 0.00000 0.00000 0.00000 0.09801 0.00000
|
|
68 9PX 0.00000 0.00000 0.16100 0.00000 0.00000
|
|
69 9PY 0.00000 0.16100 0.00000 0.00000 -0.54326
|
|
70 9PZ 0.00000 0.00000 0.00000 -0.82853 0.00000
|
|
71 10PX 0.00000 0.00000 -0.07657 0.00000 0.00000
|
|
72 10PY 0.00000 -0.07657 0.00000 0.00000 0.76851
|
|
73 10PZ 0.00000 0.00000 0.00000 1.84794 0.00000
|
|
74 11PX 0.00000 0.00000 0.24233 0.00000 0.00000
|
|
75 11PY 0.00000 0.24233 0.00000 0.00000 0.34943
|
|
76 11PZ 0.00000 0.00000 0.00000 0.30291 0.00000
|
|
77 12D 0 0.00000 0.00000 0.00000 -0.07271 0.00000
|
|
78 12D+1 0.00000 0.00000 -0.10671 0.00000 0.00000
|
|
79 12D-1 0.00000 -0.10671 0.00000 0.00000 -0.98075
|
|
80 12D+2 0.00000 -0.14940 0.00000 0.00000 -0.46560
|
|
81 12D-2 0.00000 0.00000 -0.14940 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 -0.19544 0.00000
|
|
83 13D+1 0.00000 0.00000 -0.10434 0.00000 0.00000
|
|
84 13D-1 0.00000 -0.10434 0.00000 0.00000 0.47794
|
|
85 13D+2 0.00000 0.12163 0.00000 0.00000 0.19411
|
|
86 13D-2 0.00000 0.00000 0.12163 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
88 14D+1 0.00000 0.00000 0.01519 0.00000 0.00000
|
|
89 14D-1 0.00000 0.01519 0.00000 0.00000 0.04053
|
|
90 14D+2 0.00000 0.02581 0.00000 0.00000 0.02471
|
|
91 14D-2 0.00000 0.00000 0.02581 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 -0.63319 0.00000
|
|
93 15F+1 0.00000 0.00000 -0.24479 0.00000 0.00000
|
|
94 15F-1 0.00000 -0.24479 0.00000 0.00000 0.48178
|
|
95 15F+2 0.00000 -0.06745 0.00000 0.00000 0.32776
|
|
96 15F-2 0.00000 0.00000 -0.06745 0.00000 0.00000
|
|
97 15F+3 -0.15304 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 -0.08752 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00000 0.04587 0.00000
|
|
100 16F+1 0.00000 0.00000 0.01053 0.00000 0.00000
|
|
101 16F-1 0.00000 0.01053 0.00000 0.00000 -0.02699
|
|
102 16F+2 0.00000 0.01355 0.00000 0.00000 -0.01323
|
|
103 16F-2 0.00000 0.00000 0.01355 0.00000 0.00000
|
|
104 16F+3 0.01525 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00386 0.00000
|
|
106 17G 0 0.00000 0.00000 0.00000 -0.04981 0.00000
|
|
107 17G+1 0.00000 0.00000 -0.06760 0.00000 0.00000
|
|
108 17G-1 0.00000 -0.06760 0.00000 0.00000 0.02543
|
|
109 17G+2 0.00000 -0.01147 0.00000 0.00000 -0.02045
|
|
110 17G-2 0.00000 0.00000 -0.01147 0.00000 0.00000
|
|
111 17G+3 -0.02158 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 -0.00599 0.00000
|
|
113 17G+4 0.00000 -0.00428 0.00000 0.00000 0.00184
|
|
114 17G-4 0.00000 0.00000 0.00428 0.00000 0.00000
|
|
115 3 H 1S 0.00000 -0.00526 0.00000 -0.01397 -0.02681
|
|
116 2S 0.00000 -0.02185 0.00000 0.50436 0.94906
|
|
117 3S 0.00000 -0.81587 0.00000 0.80962 1.15432
|
|
118 4S 0.00000 -0.08296 0.00000 0.08217 0.25349
|
|
119 5PX -0.01834 0.00000 0.04071 0.00000 0.00000
|
|
120 5PY 0.00000 -0.00746 0.00000 -0.00396 0.01178
|
|
121 5PZ 0.00000 -0.03757 0.00000 -0.00604 0.00270
|
|
122 6PX 0.16974 0.00000 -0.28516 0.00000 0.00000
|
|
123 6PY 0.00000 0.08544 0.00000 -0.16754 -0.46812
|
|
124 6PZ 0.00000 0.27746 0.00000 0.12739 0.05440
|
|
125 7PX 1.24096 0.00000 -0.75940 0.00000 0.00000
|
|
126 7PY 0.00000 0.23168 0.00000 -0.59352 1.34906
|
|
127 7PZ 0.00000 -0.80488 0.00000 -0.83474 0.61949
|
|
128 8D 0 0.00000 0.01295 0.00000 -0.01745 -0.03866
|
|
129 8D+1 0.00514 0.00000 0.01224 0.00000 0.00000
|
|
130 8D-1 0.00000 0.01446 0.00000 -0.01267 -0.00445
|
|
131 8D+2 0.00000 -0.01031 0.00000 -0.00085 -0.01873
|
|
132 8D-2 0.00606 0.00000 -0.01383 0.00000 0.00000
|
|
133 9D 0 0.00000 -0.25228 0.00000 -0.01275 0.32939
|
|
134 9D+1 0.17850 0.00000 -0.14530 0.00000 0.00000
|
|
135 9D-1 0.00000 0.17655 0.00000 0.23739 0.01210
|
|
136 9D+2 0.00000 0.00286 0.00000 -0.12091 0.21541
|
|
137 9D-2 -0.65147 0.00000 0.31390 0.00000 0.00000
|
|
138 10F 0 0.00000 0.01832 0.00000 0.01541 0.01860
|
|
139 10F+1 -0.00527 0.00000 0.00540 0.00000 0.00000
|
|
140 10F-1 0.00000 0.05481 0.00000 0.04066 -0.03043
|
|
141 10F+2 0.00000 0.04218 0.00000 0.03572 0.02328
|
|
142 10F-2 -0.05473 0.00000 0.00661 0.00000 0.00000
|
|
143 10F+3 -0.08376 0.00000 0.02618 0.00000 0.00000
|
|
144 10F-3 0.00000 0.02855 0.00000 0.00315 -0.04848
|
|
145 4 H 1S 0.00000 0.00263 -0.00456 -0.01397 0.01340
|
|
146 2S 0.00000 0.01093 -0.01892 0.50436 -0.47453
|
|
147 3S 0.00000 0.40794 -0.70657 0.80962 -0.57716
|
|
148 4S 0.00000 0.04148 -0.07184 0.08217 -0.12675
|
|
149 5PX 0.00917 0.02085 0.00458 -0.00343 0.01568
|
|
150 5PY 0.01588 0.02867 0.02085 0.00198 0.03894
|
|
151 5PZ 0.00000 0.01879 -0.03254 -0.00604 -0.00135
|
|
152 6PX -0.08487 -0.16048 -0.00721 -0.14510 0.05930
|
|
153 6PY -0.14700 -0.19251 -0.16048 0.08377 -0.36541
|
|
154 6PZ 0.00000 -0.13873 0.24028 0.12739 -0.02720
|
|
155 7PX -0.62048 -0.42915 -0.01609 -0.51400 -1.10133
|
|
156 7PY -1.07471 -0.51163 -0.42915 0.29676 -0.55849
|
|
157 7PZ 0.00000 0.40244 -0.69704 -0.83474 -0.30974
|
|
158 8D 0 0.00000 -0.00648 0.01122 -0.01745 0.01933
|
|
159 8D+1 -0.00257 -0.00096 0.01390 -0.01097 0.01188
|
|
160 8D-1 -0.00445 0.01279 -0.00096 0.00633 0.01613
|
|
161 8D+2 -0.00525 -0.01295 -0.00152 0.00043 -0.01914
|
|
162 8D-2 -0.00303 -0.00152 -0.01119 -0.00074 -0.00024
|
|
163 9D 0 0.00000 0.12614 -0.21848 -0.01275 -0.16470
|
|
164 9D+1 -0.08925 -0.13937 0.09609 0.20558 -0.07713
|
|
165 9D-1 -0.15458 -0.06484 -0.13937 -0.11869 -0.12149
|
|
166 9D+2 0.56419 0.23614 0.13468 0.06046 0.24592
|
|
167 9D-2 0.32573 0.13468 0.08062 -0.10471 0.01761
|
|
168 10F 0 0.00000 -0.00916 0.01586 0.01541 -0.00930
|
|
169 10F+1 0.00264 -0.02139 0.04246 0.03522 0.01949
|
|
170 10F-1 0.00457 0.01776 -0.02139 -0.02033 0.00332
|
|
171 10F+2 0.04740 0.01550 -0.01541 -0.01786 -0.00979
|
|
172 10F-2 0.02737 -0.01541 0.03329 0.03094 -0.01909
|
|
173 10F+3 -0.08376 -0.02268 -0.01309 0.00000 -0.00627
|
|
174 10F-3 0.00000 -0.01428 0.02473 0.00315 0.02424
|
|
175 5 H 1S 0.00000 0.00263 0.00456 -0.01397 0.01340
|
|
176 2S 0.00000 0.01093 0.01892 0.50436 -0.47453
|
|
177 3S 0.00000 0.40794 0.70657 0.80962 -0.57716
|
|
178 4S 0.00000 0.04148 0.07184 0.08217 -0.12675
|
|
179 5PX 0.00917 -0.02085 0.00458 0.00343 -0.01568
|
|
180 5PY -0.01588 0.02867 -0.02085 0.00198 0.03894
|
|
181 5PZ 0.00000 0.01879 0.03254 -0.00604 -0.00135
|
|
182 6PX -0.08487 0.16048 -0.00721 0.14510 -0.05930
|
|
183 6PY 0.14700 -0.19251 0.16048 0.08377 -0.36541
|
|
184 6PZ 0.00000 -0.13873 -0.24028 0.12739 -0.02720
|
|
185 7PX -0.62048 0.42915 -0.01609 0.51400 1.10133
|
|
186 7PY 1.07471 -0.51163 0.42915 0.29676 -0.55849
|
|
187 7PZ 0.00000 0.40244 0.69704 -0.83474 -0.30974
|
|
188 8D 0 0.00000 -0.00648 -0.01122 -0.01745 0.01933
|
|
189 8D+1 -0.00257 0.00096 0.01390 0.01097 -0.01188
|
|
190 8D-1 0.00445 0.01279 0.00096 0.00633 0.01613
|
|
191 8D+2 0.00525 -0.01295 0.00152 0.00043 -0.01914
|
|
192 8D-2 -0.00303 0.00152 -0.01119 0.00074 0.00024
|
|
193 9D 0 0.00000 0.12614 0.21848 -0.01275 -0.16470
|
|
194 9D+1 -0.08925 0.13937 0.09609 -0.20558 0.07713
|
|
195 9D-1 0.15458 -0.06484 0.13937 -0.11869 -0.12149
|
|
196 9D+2 -0.56419 0.23614 -0.13468 0.06046 0.24592
|
|
197 9D-2 0.32573 -0.13468 0.08062 0.10471 -0.01761
|
|
198 10F 0 0.00000 -0.00916 -0.01586 0.01541 -0.00930
|
|
199 10F+1 0.00264 0.02139 0.04246 -0.03522 -0.01949
|
|
200 10F-1 -0.00457 0.01776 0.02139 -0.02033 0.00332
|
|
201 10F+2 -0.04740 0.01550 0.01541 -0.01786 -0.00979
|
|
202 10F-2 0.02737 0.01541 0.03329 -0.03094 0.01909
|
|
203 10F+3 -0.08376 0.02268 -0.01309 0.00000 0.00627
|
|
204 10F-3 0.00000 -0.01428 -0.02473 0.00315 0.02424
|
|
71 72 73 74 75
|
|
(E)--V (E)--V (E)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 2.12330 2.19315 2.19315 2.26124 2.32181
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.09828 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.17779 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.98109 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 8.24963 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.88201 0.00000
|
|
6 6PX -0.01942 0.00000 -0.10272 0.00000 0.00000
|
|
7 6PY 0.00000 -0.10272 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.04971 0.00000
|
|
9 7PX 0.58371 0.00000 -0.25050 0.00000 0.00000
|
|
10 7PY 0.00000 -0.25050 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.07156 0.00000
|
|
12 8PX -0.96605 0.00000 5.23141 0.00000 0.00000
|
|
13 8PY 0.00000 5.23141 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -5.12995 0.00000
|
|
15 9PX -1.30671 0.00000 2.01276 0.00000 0.00000
|
|
16 9PY 0.00000 2.01276 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -1.23629 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.01669 0.00000
|
|
19 10D+1 -0.02082 0.00000 -0.01203 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.01203 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.03573 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.05481 0.00000 -0.03573 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.37392 0.00000
|
|
24 11D+1 -0.12983 0.00000 -0.56740 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.56740 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.03701 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.44720 0.00000 0.03701 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.39222 0.00000
|
|
29 12D+1 -0.85019 0.00000 1.73752 0.00000 0.00000
|
|
30 12D-1 0.00000 1.73752 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -1.48594 0.00000 0.00000 0.00000
|
|
32 12D-2 3.56420 0.00000 -1.48594 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.10031 0.00000
|
|
34 13F+1 -0.02101 0.00000 -0.03335 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.03335 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.05434 0.00000 0.00000 0.00000
|
|
37 13F-2 0.05955 0.00000 0.05434 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.03077
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.15210 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.57450 0.00000
|
|
41 14F+1 0.49051 0.00000 -0.55031 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.55031 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -1.17553 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.71325 0.00000 -1.17553 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.44363
|
|
46 14F-3 0.00000 0.00000 0.00000 1.38170 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.10168 0.00000
|
|
48 15G+1 -0.05811 0.00000 -0.00891 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00891 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.10029 0.00000 0.00000 0.00000
|
|
51 15G-2 -0.03999 0.00000 0.10029 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.01281
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.03440 0.00000
|
|
54 15G+4 0.00000 0.08499 0.00000 0.00000 0.00000
|
|
55 15G-4 0.02912 0.00000 -0.08499 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.02553 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 -0.02435 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.20533 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.49878 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 -1.02177 0.00000
|
|
61 6S 0.00000 0.00000 0.00000 3.06398 0.00000
|
|
62 7PX 0.08690 0.00000 -0.06337 0.00000 0.00000
|
|
63 7PY 0.00000 -0.06337 0.00000 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 -0.06868 0.00000
|
|
65 8PX 0.05811 0.00000 -0.05247 0.00000 0.00000
|
|
66 8PY 0.00000 -0.05247 0.00000 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 -0.09383 0.00000
|
|
68 9PX -0.54326 0.00000 0.46899 0.00000 0.00000
|
|
69 9PY 0.00000 0.46899 0.00000 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 0.78134 0.00000
|
|
71 10PX 0.76851 0.00000 -1.02088 0.00000 0.00000
|
|
72 10PY 0.00000 -1.02088 0.00000 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 -2.32224 0.00000
|
|
74 11PX 0.34943 0.00000 -0.35744 0.00000 0.00000
|
|
75 11PY 0.00000 -0.35744 0.00000 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 -0.64936 0.00000
|
|
77 12D 0 0.00000 0.00000 0.00000 1.16145 0.00000
|
|
78 12D+1 -0.98075 0.00000 0.84690 0.00000 0.00000
|
|
79 12D-1 0.00000 0.84690 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 0.09943 0.00000 0.00000 0.00000
|
|
81 12D-2 -0.46560 0.00000 0.09943 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 0.17129 0.00000
|
|
83 13D+1 0.47794 0.00000 -0.15899 0.00000 0.00000
|
|
84 13D-1 0.00000 -0.15899 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 0.05074 0.00000 0.00000 0.00000
|
|
86 13D-2 0.19411 0.00000 0.05074 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.00557 0.00000
|
|
88 14D+1 0.04053 0.00000 -0.03648 0.00000 0.00000
|
|
89 14D-1 0.00000 -0.03648 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.04057 0.00000 0.00000 0.00000
|
|
91 14D-2 0.02471 0.00000 0.04057 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 -0.67530 0.00000
|
|
93 15F+1 0.48178 0.00000 -0.12432 0.00000 0.00000
|
|
94 15F-1 0.00000 -0.12432 0.00000 0.00000 0.00000
|
|
95 15F+2 0.00000 -0.41146 0.00000 0.00000 0.00000
|
|
96 15F-2 0.32776 0.00000 -0.41146 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.11160
|
|
98 15F-3 0.00000 0.00000 0.00000 -0.19385 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00000 0.04874 0.00000
|
|
100 16F+1 -0.02699 0.00000 0.00572 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00572 0.00000 0.00000 0.00000
|
|
102 16F+2 0.00000 0.04308 0.00000 0.00000 0.00000
|
|
103 16F-2 -0.01323 0.00000 0.04308 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.01619
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00638 0.00000
|
|
106 17G 0 0.00000 0.00000 0.00000 0.02873 0.00000
|
|
107 17G+1 0.02543 0.00000 0.04285 0.00000 0.00000
|
|
108 17G-1 0.00000 0.04285 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.02155 0.00000 0.00000 0.00000
|
|
110 17G-2 -0.02045 0.00000 -0.02155 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.03150
|
|
112 17G-3 0.00000 0.00000 0.00000 -0.04203 0.00000
|
|
113 17G+4 0.00000 -0.00630 0.00000 0.00000 0.00000
|
|
114 17G-4 -0.00184 0.00000 0.00630 0.00000 0.00000
|
|
115 3 H 1S 0.00000 -0.00577 0.00000 -0.00870 0.00000
|
|
116 2S 0.00000 0.30533 0.00000 1.17753 0.00000
|
|
117 3S 0.00000 -4.92974 0.00000 -4.58196 0.00000
|
|
118 4S 0.00000 -1.14196 0.00000 -0.39670 0.00000
|
|
119 5PX 0.04799 0.00000 -0.01438 0.00000 0.03438
|
|
120 5PY 0.00000 -0.00201 0.00000 -0.05976 0.00000
|
|
121 5PZ 0.00000 0.03277 0.00000 0.01107 0.00000
|
|
122 6PX -0.33118 0.00000 0.13274 0.00000 -0.27800
|
|
123 6PY 0.00000 -0.07503 0.00000 0.03965 0.00000
|
|
124 6PZ 0.00000 -0.20049 0.00000 -0.00547 0.00000
|
|
125 7PX -1.19434 0.00000 -0.46825 0.00000 0.51542
|
|
126 7PY 0.00000 1.68890 0.00000 2.36133 0.00000
|
|
127 7PZ 0.00000 -2.33028 0.00000 -0.06064 0.00000
|
|
128 8D 0 0.00000 -0.00157 0.00000 -0.01738 0.00000
|
|
129 8D+1 0.02299 0.00000 0.02032 0.00000 -0.07960
|
|
130 8D-1 0.00000 -0.03885 0.00000 0.00855 0.00000
|
|
131 8D+2 0.00000 0.00484 0.00000 -0.02563 0.00000
|
|
132 8D-2 -0.01928 0.00000 0.00586 0.00000 0.00777
|
|
133 9D 0 0.00000 -0.11021 0.00000 0.33425 0.00000
|
|
134 9D+1 -0.16602 0.00000 -0.21958 0.00000 0.68269
|
|
135 9D-1 0.00000 0.76429 0.00000 -0.05817 0.00000
|
|
136 9D+2 0.00000 0.03769 0.00000 0.43363 0.00000
|
|
137 9D-2 0.25609 0.00000 0.23167 0.00000 -0.14019
|
|
138 10F 0 0.00000 0.01986 0.00000 0.01738 0.00000
|
|
139 10F+1 0.01457 0.00000 0.02052 0.00000 0.00102
|
|
140 10F-1 0.00000 0.03363 0.00000 -0.04901 0.00000
|
|
141 10F+2 0.00000 0.05241 0.00000 0.02054 0.00000
|
|
142 10F-2 -0.02082 0.00000 0.01282 0.00000 -0.00506
|
|
143 10F+3 0.00723 0.00000 0.05550 0.00000 -0.02440
|
|
144 10F-3 0.00000 -0.00745 0.00000 -0.02852 0.00000
|
|
145 4 H 1S -0.02322 0.00288 -0.00500 -0.00870 0.00000
|
|
146 2S 0.82191 -0.15267 0.26443 1.17753 0.00000
|
|
147 3S 0.99967 2.46487 -4.26928 -4.58196 0.00000
|
|
148 4S 0.21953 0.57098 -0.98897 -0.39670 0.00000
|
|
149 5PX 0.02084 -0.00536 -0.00510 -0.05175 -0.01719
|
|
150 5PY 0.01568 -0.01129 -0.00536 0.02988 -0.02977
|
|
151 5PZ 0.00234 -0.01639 0.02838 0.01107 0.00000
|
|
152 6PX -0.43388 0.08997 -0.02309 0.03433 0.13900
|
|
153 6PY 0.05930 0.08080 0.08997 -0.01982 0.24075
|
|
154 6PZ 0.04711 0.10024 -0.17363 -0.00547 0.00000
|
|
155 7PX 0.71321 -0.93407 1.14961 2.04498 -0.25771
|
|
156 7PY -1.10133 0.07104 -0.93407 -1.18067 -0.44637
|
|
157 7PZ 0.53649 1.16514 -2.01808 -0.06064 0.00000
|
|
158 8D 0 -0.03348 0.00078 -0.00136 -0.01738 0.00000
|
|
159 8D+1 0.00241 0.02562 -0.02405 0.00740 0.03980
|
|
160 8D-1 0.01188 0.00553 0.02562 -0.00428 0.06893
|
|
161 8D+2 -0.00024 0.00560 0.00044 0.01281 -0.00673
|
|
162 8D-2 -0.01887 0.00044 0.00509 -0.02219 -0.00388
|
|
163 9D 0 0.28526 0.05510 -0.09544 0.33425 0.00000
|
|
164 9D+1 -0.03243 -0.42603 0.51832 -0.05038 -0.34134
|
|
165 9D-1 -0.07713 0.02638 -0.42603 0.02909 -0.59122
|
|
166 9D+2 0.01761 0.18318 0.08400 -0.21681 0.12141
|
|
167 9D-2 0.22558 0.08400 0.08619 0.37553 0.07009
|
|
168 10F 0 0.01610 -0.00993 0.01720 0.01738 0.00000
|
|
169 10F+1 -0.01918 -0.00567 0.03035 -0.04245 -0.00051
|
|
170 10F-1 0.01949 0.02380 -0.00567 0.02451 -0.00088
|
|
171 10F+2 -0.01909 0.02271 -0.01715 -0.01027 0.00439
|
|
172 10F-2 0.01225 -0.01715 0.04251 0.01779 0.00253
|
|
173 10F+3 -0.00362 -0.04806 -0.02775 0.00000 -0.02440
|
|
174 10F-3 -0.04199 0.00373 -0.00645 -0.02852 0.00000
|
|
175 5 H 1S 0.02322 0.00288 0.00500 -0.00870 0.00000
|
|
176 2S -0.82191 -0.15267 -0.26443 1.17753 0.00000
|
|
177 3S -0.99967 2.46487 4.26928 -4.58196 0.00000
|
|
178 4S -0.21953 0.57098 0.98897 -0.39670 0.00000
|
|
179 5PX 0.02084 0.00536 -0.00510 0.05175 -0.01719
|
|
180 5PY -0.01568 -0.01129 0.00536 0.02988 0.02977
|
|
181 5PZ -0.00234 -0.01639 -0.02838 0.01107 0.00000
|
|
182 6PX -0.43388 -0.08997 -0.02309 -0.03433 0.13900
|
|
183 6PY -0.05930 0.08080 -0.08997 -0.01982 -0.24075
|
|
184 6PZ -0.04711 0.10024 0.17363 -0.00547 0.00000
|
|
185 7PX 0.71321 0.93407 1.14961 -2.04498 -0.25771
|
|
186 7PY 1.10133 0.07104 0.93407 -1.18067 0.44637
|
|
187 7PZ -0.53649 1.16514 2.01808 -0.06064 0.00000
|
|
188 8D 0 0.03348 0.00078 0.00136 -0.01738 0.00000
|
|
189 8D+1 0.00241 -0.02562 -0.02405 -0.00740 0.03980
|
|
190 8D-1 -0.01188 0.00553 -0.02562 -0.00428 -0.06893
|
|
191 8D+2 0.00024 0.00560 -0.00044 0.01281 0.00673
|
|
192 8D-2 -0.01887 -0.00044 0.00509 0.02219 -0.00388
|
|
193 9D 0 -0.28526 0.05510 0.09544 0.33425 0.00000
|
|
194 9D+1 -0.03243 0.42603 0.51832 0.05038 -0.34134
|
|
195 9D-1 0.07713 0.02638 0.42603 0.02909 0.59122
|
|
196 9D+2 -0.01761 0.18318 -0.08400 -0.21681 -0.12141
|
|
197 9D-2 0.22558 -0.08400 0.08619 -0.37553 0.07009
|
|
198 10F 0 -0.01610 -0.00993 -0.01720 0.01738 0.00000
|
|
199 10F+1 -0.01918 0.00567 0.03035 0.04245 -0.00051
|
|
200 10F-1 -0.01949 0.02380 0.00567 0.02451 0.00088
|
|
201 10F+2 0.01909 0.02271 0.01715 -0.01027 -0.00439
|
|
202 10F-2 0.01225 0.01715 0.04251 -0.01779 0.00253
|
|
203 10F+3 -0.00362 0.04806 -0.02775 0.00000 -0.02440
|
|
204 10F-3 0.04199 0.00373 0.00645 -0.02852 0.00000
|
|
76 77 78 79 80
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.40759 2.40759 2.42527 2.49898 2.49898
|
|
1 1 C 1S 0.00000 0.00000 -0.02853 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.15621 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.82396 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -5.42175 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -4.69811 0.00000 0.00000
|
|
6 6PX -0.03001 0.00000 0.00000 0.00000 -0.15114
|
|
7 6PY 0.00000 -0.03001 0.00000 0.15114 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
9 7PX -0.17121 0.00000 0.00000 0.00000 -0.32882
|
|
10 7PY 0.00000 -0.17121 0.00000 0.32882 0.00000
|
|
11 7PZ 0.00000 0.00000 0.39071 0.00000 0.00000
|
|
12 8PX 1.94888 0.00000 0.00000 0.00000 8.80184
|
|
13 8PY 0.00000 1.94888 0.00000 -8.80184 0.00000
|
|
14 8PZ 0.00000 0.00000 -3.79000 0.00000 0.00000
|
|
15 9PX 0.28087 0.00000 0.00000 0.00000 1.42713
|
|
16 9PY 0.00000 0.28087 0.00000 -1.42713 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.75802 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01434 0.00000 0.00000
|
|
19 10D+1 -0.01022 0.00000 0.00000 0.00000 0.04162
|
|
20 10D-1 0.00000 -0.01022 0.00000 -0.04162 0.00000
|
|
21 10D+2 0.00000 0.01476 0.00000 0.00350 0.00000
|
|
22 10D-2 0.01476 0.00000 0.00000 0.00000 -0.00350
|
|
23 11D 0 0.00000 0.00000 -0.17687 0.00000 0.00000
|
|
24 11D+1 0.21662 0.00000 0.00000 0.00000 -0.81498
|
|
25 11D-1 0.00000 0.21662 0.00000 0.81498 0.00000
|
|
26 11D+2 0.00000 -0.35233 0.00000 0.77075 0.00000
|
|
27 11D-2 -0.35233 0.00000 0.00000 0.00000 -0.77075
|
|
28 12D 0 0.00000 0.00000 -1.04585 0.00000 0.00000
|
|
29 12D+1 -0.92352 0.00000 0.00000 0.00000 -0.65455
|
|
30 12D-1 0.00000 -0.92352 0.00000 0.65455 0.00000
|
|
31 12D+2 0.00000 1.06463 0.00000 2.67973 0.00000
|
|
32 12D-2 1.06463 0.00000 0.00000 0.00000 -2.67973
|
|
33 13F 0 0.00000 0.00000 -0.05230 0.00000 0.00000
|
|
34 13F+1 -0.04977 0.00000 0.00000 0.00000 -0.03458
|
|
35 13F-1 0.00000 -0.04977 0.00000 0.03458 0.00000
|
|
36 13F+2 0.00000 0.00220 0.00000 -0.04028 0.00000
|
|
37 13F-2 0.00220 0.00000 0.00000 0.00000 0.04028
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.05801 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.24169 0.00000 0.00000
|
|
41 14F+1 0.42301 0.00000 0.00000 0.00000 0.60775
|
|
42 14F-1 0.00000 0.42301 0.00000 -0.60775 0.00000
|
|
43 14F+2 0.00000 0.02124 0.00000 -0.59135 0.00000
|
|
44 14F-2 0.02124 0.00000 0.00000 0.00000 0.59135
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.22877 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.09426 0.00000 0.00000
|
|
48 15G+1 0.04109 0.00000 0.00000 0.00000 0.03143
|
|
49 15G-1 0.00000 0.04109 0.00000 -0.03143 0.00000
|
|
50 15G+2 0.00000 0.02193 0.00000 0.07123 0.00000
|
|
51 15G-2 0.02193 0.00000 0.00000 0.00000 -0.07123
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.02884 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.04197 0.00000 -0.01169 0.00000
|
|
55 15G-4 0.04197 0.00000 0.00000 0.00000 -0.01169
|
|
56 2 Cl 1S 0.00000 0.00000 0.11277 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.05770 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.98107 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 3.16227 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -4.84997 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 7.91129 0.00000 0.00000
|
|
62 7PX -0.02401 0.00000 0.00000 0.00000 -0.04305
|
|
63 7PY 0.00000 -0.02401 0.00000 0.04305 0.00000
|
|
64 7PZ 0.00000 0.00000 -0.13696 0.00000 0.00000
|
|
65 8PX -0.00918 0.00000 0.00000 0.00000 -0.04954
|
|
66 8PY 0.00000 -0.00918 0.00000 0.04954 0.00000
|
|
67 8PZ 0.00000 0.00000 -0.24320 0.00000 0.00000
|
|
68 9PX 0.15329 0.00000 0.00000 0.00000 0.40174
|
|
69 9PY 0.00000 0.15329 0.00000 -0.40174 0.00000
|
|
70 9PZ 0.00000 0.00000 1.57104 0.00000 0.00000
|
|
71 10PX -0.13355 0.00000 0.00000 0.00000 -0.83649
|
|
72 10PY 0.00000 -0.13355 0.00000 0.83649 0.00000
|
|
73 10PZ 0.00000 0.00000 -4.04624 0.00000 0.00000
|
|
74 11PX -0.10193 0.00000 0.00000 0.00000 -0.11943
|
|
75 11PY 0.00000 -0.10193 0.00000 0.11943 0.00000
|
|
76 11PZ 0.00000 0.00000 -1.88750 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 2.22117 0.00000 0.00000
|
|
78 12D+1 0.45964 0.00000 0.00000 0.00000 0.75792
|
|
79 12D-1 0.00000 0.45964 0.00000 -0.75792 0.00000
|
|
80 12D+2 0.00000 -0.14671 0.00000 -0.13722 0.00000
|
|
81 12D-2 -0.14671 0.00000 0.00000 0.00000 0.13722
|
|
82 13D 0 0.00000 0.00000 -0.07242 0.00000 0.00000
|
|
83 13D+1 -0.17701 0.00000 0.00000 0.00000 -0.02514
|
|
84 13D-1 0.00000 -0.17701 0.00000 0.02514 0.00000
|
|
85 13D+2 0.00000 0.03346 0.00000 0.04346 0.00000
|
|
86 13D-2 0.03346 0.00000 0.00000 0.00000 -0.04346
|
|
87 14D 0 0.00000 0.00000 0.03343 0.00000 0.00000
|
|
88 14D+1 -0.01848 0.00000 0.00000 0.00000 0.05992
|
|
89 14D-1 0.00000 -0.01848 0.00000 -0.05992 0.00000
|
|
90 14D+2 0.00000 -0.00247 0.00000 0.00938 0.00000
|
|
91 14D-2 -0.00247 0.00000 0.00000 0.00000 -0.00938
|
|
92 15F 0 0.00000 0.00000 -0.84051 0.00000 0.00000
|
|
93 15F+1 -0.52838 0.00000 0.00000 0.00000 -0.70682
|
|
94 15F-1 0.00000 -0.52838 0.00000 0.70682 0.00000
|
|
95 15F+2 0.00000 0.13206 0.00000 0.08386 0.00000
|
|
96 15F-2 0.13206 0.00000 0.00000 0.00000 -0.08386
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.10071 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.10028 0.00000 0.00000
|
|
100 16F+1 0.02001 0.00000 0.00000 0.00000 0.05323
|
|
101 16F-1 0.00000 0.02001 0.00000 -0.05323 0.00000
|
|
102 16F+2 0.00000 -0.01285 0.00000 0.01354 0.00000
|
|
103 16F-2 -0.01285 0.00000 0.00000 0.00000 -0.01354
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00999 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 0.05994 0.00000 0.00000
|
|
107 17G+1 -0.03662 0.00000 0.00000 0.00000 -0.00274
|
|
108 17G-1 0.00000 -0.03662 0.00000 0.00274 0.00000
|
|
109 17G+2 0.00000 -0.00677 0.00000 0.00503 0.00000
|
|
110 17G-2 -0.00677 0.00000 0.00000 0.00000 -0.00503
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.03482 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00707 0.00000 -0.00100 0.00000
|
|
114 17G-4 -0.00707 0.00000 0.00000 0.00000 -0.00100
|
|
115 3 H 1S 0.00000 0.00121 -0.01277 -0.02172 0.00000
|
|
116 2S 0.00000 -0.06862 -0.23650 0.69207 0.00000
|
|
117 3S 0.00000 -1.03809 1.32535 9.12202 0.00000
|
|
118 4S 0.00000 -0.20040 -0.07907 1.11130 0.00000
|
|
119 5PX 0.00071 0.00000 0.00000 0.00000 0.03508
|
|
120 5PY 0.00000 -0.01780 0.02921 0.00985 0.00000
|
|
121 5PZ 0.00000 -0.02284 -0.03706 -0.02477 0.00000
|
|
122 6PX 0.01387 0.00000 0.00000 0.00000 -0.28752
|
|
123 6PY 0.00000 0.12147 -0.23247 -0.09503 0.00000
|
|
124 6PZ 0.00000 0.20710 0.22788 0.20719 0.00000
|
|
125 7PX -0.80836 0.00000 0.00000 0.00000 0.62333
|
|
126 7PY 0.00000 0.76671 -0.21833 -4.30263 0.00000
|
|
127 7PZ 0.00000 0.23100 0.44636 0.99365 0.00000
|
|
128 8D 0 0.00000 -0.06154 -0.04503 -0.00266 0.00000
|
|
129 8D+1 -0.03042 0.00000 0.00000 0.00000 -0.00333
|
|
130 8D-1 0.00000 -0.04540 0.00526 -0.00353 0.00000
|
|
131 8D+2 0.00000 0.05009 0.00168 0.06493 0.00000
|
|
132 8D-2 -0.02261 0.00000 0.00000 0.00000 0.00376
|
|
133 9D 0 0.00000 0.59370 0.42499 -0.32309 0.00000
|
|
134 9D+1 0.30394 0.00000 0.00000 0.00000 0.02862
|
|
135 9D-1 0.00000 0.38628 -0.26117 -0.02774 0.00000
|
|
136 9D+2 0.00000 -0.33059 -0.07224 -1.09845 0.00000
|
|
137 9D-2 0.13622 0.00000 0.00000 0.00000 -0.01946
|
|
138 10F 0 0.00000 -0.00309 -0.00788 0.00595 0.00000
|
|
139 10F+1 0.01383 0.00000 0.00000 0.00000 -0.01005
|
|
140 10F-1 0.00000 -0.00069 -0.02053 0.05416 0.00000
|
|
141 10F+2 0.00000 0.00589 -0.02404 -0.00304 0.00000
|
|
142 10F-2 -0.01483 0.00000 0.00000 0.00000 -0.00219
|
|
143 10F+3 -0.00561 0.00000 0.00000 0.00000 -0.00721
|
|
144 10F-3 0.00000 -0.00299 0.00645 0.05373 0.00000
|
|
145 4 H 1S 0.00104 -0.00060 -0.01277 0.01086 0.01881
|
|
146 2S -0.05942 0.03431 -0.23650 -0.34604 -0.59935
|
|
147 3S -0.89901 0.51905 1.32535 -4.56101 -7.89990
|
|
148 4S -0.17355 0.10020 -0.07907 -0.55565 -0.96241
|
|
149 5PX -0.01317 0.00802 0.02530 -0.01946 0.00138
|
|
150 5PY 0.00802 -0.00392 -0.01461 -0.02385 0.01946
|
|
151 5PZ -0.01978 0.01142 -0.03706 0.01239 0.02145
|
|
152 6PX 0.09457 -0.04659 -0.20133 0.16565 -0.00060
|
|
153 6PY -0.04659 0.04077 0.11624 0.19188 -0.16565
|
|
154 6PZ 0.17935 -0.10355 0.22788 -0.10360 -0.17943
|
|
155 7PX 0.37294 -0.68203 -0.18908 1.59318 3.38281
|
|
156 7PY -0.68203 -0.41459 0.10917 -1.54316 -1.59318
|
|
157 7PZ 0.20005 -0.11550 0.44636 -0.49683 -0.86053
|
|
158 8D 0 -0.05330 0.03077 -0.04503 0.00133 0.00231
|
|
159 8D+1 -0.04166 0.00649 0.00455 0.00297 0.00181
|
|
160 8D-1 0.00649 -0.03416 -0.00263 0.00162 -0.00297
|
|
161 8D+2 -0.03148 -0.00444 -0.00084 0.01342 0.02974
|
|
162 8D-2 0.03191 -0.03148 0.00146 -0.02974 -0.04776
|
|
163 9D 0 0.51416 -0.29685 0.42499 0.16155 0.27981
|
|
164 9D+1 0.36569 -0.03565 -0.22618 -0.00038 0.02796
|
|
165 9D-1 -0.03565 0.32453 0.13058 -0.02840 0.00038
|
|
166 9D+2 0.20213 0.01952 0.03612 -0.26002 -0.48407
|
|
167 9D-2 -0.21388 0.20213 -0.06256 0.48407 0.81898
|
|
168 10F 0 -0.00267 0.00154 -0.00788 -0.00298 -0.00515
|
|
169 10F+1 0.00294 0.00629 -0.01778 -0.01910 -0.04313
|
|
170 10F-1 0.00629 0.01020 0.01026 0.02108 0.01910
|
|
171 10F+2 -0.00897 -0.00965 0.01202 0.00088 -0.00227
|
|
172 10F-2 0.00071 -0.00897 -0.02082 0.00227 0.00173
|
|
173 10F+3 0.00280 0.00486 0.00000 -0.00624 0.00360
|
|
174 10F-3 -0.00259 0.00149 0.00645 -0.02687 -0.04654
|
|
175 5 H 1S -0.00104 -0.00060 -0.01277 0.01086 -0.01881
|
|
176 2S 0.05942 0.03431 -0.23650 -0.34604 0.59935
|
|
177 3S 0.89901 0.51905 1.32535 -4.56101 7.89990
|
|
178 4S 0.17355 0.10020 -0.07907 -0.55565 0.96241
|
|
179 5PX -0.01317 -0.00802 -0.02530 0.01946 0.00138
|
|
180 5PY -0.00802 -0.00392 -0.01461 -0.02385 -0.01946
|
|
181 5PZ 0.01978 0.01142 -0.03706 0.01239 -0.02145
|
|
182 6PX 0.09457 0.04659 0.20133 -0.16565 -0.00060
|
|
183 6PY 0.04659 0.04077 0.11624 0.19188 0.16565
|
|
184 6PZ -0.17935 -0.10355 0.22788 -0.10360 0.17943
|
|
185 7PX 0.37294 0.68203 0.18908 -1.59318 3.38281
|
|
186 7PY 0.68203 -0.41459 0.10917 -1.54316 1.59318
|
|
187 7PZ -0.20005 -0.11550 0.44636 -0.49683 0.86053
|
|
188 8D 0 0.05330 0.03077 -0.04503 0.00133 -0.00231
|
|
189 8D+1 -0.04166 -0.00649 -0.00455 -0.00297 0.00181
|
|
190 8D-1 -0.00649 -0.03416 -0.00263 0.00162 0.00297
|
|
191 8D+2 0.03148 -0.00444 -0.00084 0.01342 -0.02974
|
|
192 8D-2 0.03191 0.03148 -0.00146 0.02974 -0.04776
|
|
193 9D 0 -0.51416 -0.29685 0.42499 0.16155 -0.27981
|
|
194 9D+1 0.36569 0.03565 0.22618 0.00038 0.02796
|
|
195 9D-1 0.03565 0.32453 0.13058 -0.02840 -0.00038
|
|
196 9D+2 -0.20213 0.01952 0.03612 -0.26002 0.48407
|
|
197 9D-2 -0.21388 -0.20213 0.06256 -0.48407 0.81898
|
|
198 10F 0 0.00267 0.00154 -0.00788 -0.00298 0.00515
|
|
199 10F+1 0.00294 -0.00629 0.01778 0.01910 -0.04313
|
|
200 10F-1 -0.00629 0.01020 0.01026 0.02108 -0.01910
|
|
201 10F+2 0.00897 -0.00965 0.01202 0.00088 0.00227
|
|
202 10F-2 0.00071 0.00897 0.02082 -0.00227 0.00173
|
|
203 10F+3 0.00280 -0.00486 0.00000 0.00624 0.00360
|
|
204 10F-3 0.00259 0.00149 0.00645 -0.02687 0.04654
|
|
81 82 83 84 85
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.53268 2.67733 2.67733 2.71957 2.71957
|
|
1 1 C 1S 0.02280 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.08279 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.55876 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 9.37115 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.49115 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00052 0.00000 0.00000 0.04538
|
|
7 6PY 0.00000 0.00000 -0.00052 0.04538 0.00000
|
|
8 6PZ 0.07827 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.04847 0.00000 0.00000 -0.20953
|
|
10 7PY 0.00000 0.00000 -0.04847 -0.20953 0.00000
|
|
11 7PZ 0.62442 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.57361 0.00000 0.00000 -2.53197
|
|
13 8PY 0.00000 0.00000 -0.57361 -2.53197 0.00000
|
|
14 8PZ -2.12431 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.84924 0.00000 0.00000 -0.75449
|
|
16 9PY 0.00000 0.00000 0.84924 -0.75449 0.00000
|
|
17 9PZ -0.26887 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.03115 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.04062 0.00000 0.00000 0.06258
|
|
20 10D-1 0.00000 0.00000 0.04062 0.06258 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.09623 0.02503 0.00000
|
|
22 10D-2 0.00000 0.09623 0.00000 0.00000 0.02503
|
|
23 11D 0 -0.65473 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.07187 0.00000 0.00000 -0.28147
|
|
25 11D-1 0.00000 0.00000 0.07187 -0.28147 0.00000
|
|
26 11D+2 0.00000 0.00000 1.02071 0.18563 0.00000
|
|
27 11D-2 0.00000 -1.02071 0.00000 0.00000 0.18563
|
|
28 12D 0 -2.29277 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 1.42805 0.00000 0.00000 2.91748
|
|
30 12D-1 0.00000 0.00000 -1.42805 2.91748 0.00000
|
|
31 12D+2 0.00000 0.00000 2.27799 0.43211 0.00000
|
|
32 12D-2 0.00000 -2.27799 0.00000 0.00000 0.43211
|
|
33 13F 0 0.07343 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00336 0.00000 0.00000 -0.01860
|
|
35 13F-1 0.00000 0.00000 -0.00336 -0.01860 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00144 0.00917 0.00000
|
|
37 13F-2 0.00000 -0.00144 0.00000 0.00000 0.00917
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.04578 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.74633 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.81661 0.00000 0.00000 0.79718
|
|
42 14F-1 0.00000 0.00000 0.81661 0.79718 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.63998 0.37938 0.00000
|
|
44 14F-2 0.00000 0.63998 0.00000 0.00000 0.37938
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.78731 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.08698 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.02787 0.00000 0.00000 0.04521
|
|
49 15G-1 0.00000 0.00000 0.02787 0.04521 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.08609 -0.09605 0.00000
|
|
51 15G-2 0.00000 0.08609 0.00000 0.00000 -0.09605
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00070 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.05103 -0.00321 0.00000
|
|
55 15G-4 0.00000 0.05103 0.00000 0.00000 0.00321
|
|
56 2 Cl 1S 0.03835 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.02958 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.32149 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.73403 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -0.18738 0.00000 0.00000 0.00000 0.00000
|
|
61 6S 1.38352 0.00000 0.00000 0.00000 0.00000
|
|
62 7PX 0.00000 -0.01595 0.00000 0.00000 -0.09700
|
|
63 7PY 0.00000 0.00000 0.01595 -0.09700 0.00000
|
|
64 7PZ 0.09108 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.01338 0.00000 0.00000 -0.07750
|
|
66 8PY 0.00000 0.00000 -0.01338 -0.07750 0.00000
|
|
67 8PZ 0.03536 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 0.04917 0.00000 0.00000 0.79797
|
|
69 9PY 0.00000 0.00000 -0.04917 0.79797 0.00000
|
|
70 9PZ -0.41639 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 -0.20029 0.00000 0.00000 -1.64724
|
|
72 10PY 0.00000 0.00000 0.20029 -1.64724 0.00000
|
|
73 10PZ -0.71448 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.23527 0.00000 0.00000 -0.27558
|
|
75 11PY 0.00000 0.00000 -0.23527 -0.27558 0.00000
|
|
76 11PZ -0.35405 0.00000 0.00000 0.00000 0.00000
|
|
77 12D 0 0.01532 0.00000 0.00000 0.00000 0.00000
|
|
78 12D+1 0.00000 -0.14271 0.00000 0.00000 1.61333
|
|
79 12D-1 0.00000 0.00000 0.14271 1.61333 0.00000
|
|
80 12D+2 0.00000 0.00000 -0.03329 -0.00144 0.00000
|
|
81 12D-2 0.00000 0.03329 0.00000 0.00000 -0.00144
|
|
82 13D 0 0.48212 0.00000 0.00000 0.00000 0.00000
|
|
83 13D+1 0.00000 0.02533 0.00000 0.00000 -0.26348
|
|
84 13D-1 0.00000 0.00000 -0.02533 -0.26348 0.00000
|
|
85 13D+2 0.00000 0.00000 -0.01906 -0.01608 0.00000
|
|
86 13D-2 0.00000 0.01906 0.00000 0.00000 -0.01608
|
|
87 14D 0 -0.01723 0.00000 0.00000 0.00000 0.00000
|
|
88 14D+1 0.00000 -0.03732 0.00000 0.00000 0.07071
|
|
89 14D-1 0.00000 0.00000 0.03732 0.07071 0.00000
|
|
90 14D+2 0.00000 0.00000 0.02524 -0.01416 0.00000
|
|
91 14D-2 0.00000 -0.02524 0.00000 0.00000 -0.01416
|
|
92 15F 0 0.16580 0.00000 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 0.26373 0.00000 0.00000 -0.96270
|
|
94 15F-1 0.00000 0.00000 -0.26373 -0.96270 0.00000
|
|
95 15F+2 0.00000 0.00000 -0.08991 0.04745 0.00000
|
|
96 15F-2 0.00000 0.08991 0.00000 0.00000 0.04745
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 -0.09848 0.00000 0.00000 0.00000 0.00000
|
|
99 16F 0 0.01920 0.00000 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 -0.05759 0.00000 0.00000 0.04432
|
|
101 16F-1 0.00000 0.00000 0.05759 0.04432 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00920 -0.01185 0.00000
|
|
103 16F-2 0.00000 -0.00920 0.00000 0.00000 -0.01185
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 -0.00861 0.00000 0.00000 0.00000 0.00000
|
|
106 17G 0 0.09265 0.00000 0.00000 0.00000 0.00000
|
|
107 17G+1 0.00000 0.04127 0.00000 0.00000 -0.02627
|
|
108 17G-1 0.00000 0.00000 -0.04127 -0.02627 0.00000
|
|
109 17G+2 0.00000 0.00000 -0.06538 -0.00068 0.00000
|
|
110 17G-2 0.00000 0.06538 0.00000 0.00000 -0.00068
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 -0.02003 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.00441 -0.00518 0.00000
|
|
114 17G-4 0.00000 -0.00441 0.00000 0.00000 0.00518
|
|
115 3 H 1S 0.01834 0.00000 -0.02638 -0.00824 0.00000
|
|
116 2S -0.38246 0.00000 0.61908 -0.00574 0.00000
|
|
117 3S -3.53496 0.00000 1.67567 3.80938 0.00000
|
|
118 4S -0.29784 0.00000 -0.28164 0.86720 0.00000
|
|
119 5PX 0.00000 0.06525 0.00000 0.00000 0.01187
|
|
120 5PY -0.03569 0.00000 0.00446 -0.02626 0.00000
|
|
121 5PZ -0.03436 0.00000 0.02497 0.00202 0.00000
|
|
122 6PX 0.00000 -0.67997 0.00000 0.00000 -0.10725
|
|
123 6PY 0.37166 0.00000 -0.22316 0.40984 0.00000
|
|
124 6PZ 0.31223 0.00000 -0.18206 -0.05977 0.00000
|
|
125 7PX 0.00000 2.47492 0.00000 0.00000 0.70148
|
|
126 7PY 1.23307 0.00000 -0.48717 -1.92030 0.00000
|
|
127 7PZ -1.59063 0.00000 1.68886 0.38024 0.00000
|
|
128 8D 0 0.01660 0.00000 -0.01415 0.00608 0.00000
|
|
129 8D+1 0.00000 0.01745 0.00000 0.00000 0.07450
|
|
130 8D-1 -0.02695 0.00000 0.03502 0.03781 0.00000
|
|
131 8D+2 0.00323 0.00000 -0.02091 0.03389 0.00000
|
|
132 8D-2 0.00000 0.08133 0.00000 0.00000 0.03895
|
|
133 9D 0 -0.15343 0.00000 0.19156 0.14321 0.00000
|
|
134 9D+1 0.00000 -0.07929 0.00000 0.00000 -0.69527
|
|
135 9D-1 0.53140 0.00000 -0.67162 -0.64202 0.00000
|
|
136 9D+2 0.15504 0.00000 0.05807 -0.20552 0.00000
|
|
137 9D-2 0.00000 -1.08268 0.00000 0.00000 -0.44049
|
|
138 10F 0 0.01194 0.00000 -0.02952 -0.03098 0.00000
|
|
139 10F+1 0.00000 -0.02231 0.00000 0.00000 -0.00230
|
|
140 10F-1 0.03535 0.00000 -0.03870 -0.02257 0.00000
|
|
141 10F+2 0.03478 0.00000 -0.03558 -0.03507 0.00000
|
|
142 10F-2 0.00000 -0.02051 0.00000 0.00000 0.00074
|
|
143 10F+3 0.00000 -0.08966 0.00000 0.00000 -0.00500
|
|
144 10F-3 -0.01488 0.00000 0.00634 -0.01883 0.00000
|
|
145 4 H 1S 0.01834 0.02284 0.01319 0.00412 -0.00714
|
|
146 2S -0.38246 -0.53614 -0.30954 0.00287 -0.00497
|
|
147 3S -3.53496 -1.45118 -0.83784 -1.90469 3.29902
|
|
148 4S -0.29784 0.24391 0.14082 -0.43360 0.75101
|
|
149 5PX -0.03091 0.01297 -0.03019 0.01651 -0.01673
|
|
150 5PY 0.01785 0.03019 -0.04782 0.00234 0.01651
|
|
151 5PZ -0.03436 -0.02163 -0.01249 -0.00101 0.00175
|
|
152 6PX 0.32187 -0.00263 0.39107 -0.22391 0.28057
|
|
153 6PY -0.18583 -0.39107 0.45419 0.02202 -0.22391
|
|
154 6PZ 0.31223 0.15767 0.09103 0.02989 -0.05176
|
|
155 7PX 1.06787 0.98411 -0.86072 1.13526 -1.26486
|
|
156 7PY -0.61654 0.86072 -1.97798 0.04603 1.13526
|
|
157 7PZ -1.59063 -1.46259 -0.84443 -0.19012 0.32930
|
|
158 8D 0 0.01660 0.01225 0.00707 -0.00304 0.00527
|
|
159 8D+1 -0.02334 -0.02190 -0.02272 0.01589 0.04699
|
|
160 8D-1 0.01348 0.02272 -0.00433 0.06533 0.01589
|
|
161 8D+2 -0.00162 0.02616 -0.06623 0.03768 0.00219
|
|
162 8D-2 0.00280 0.03602 -0.02616 0.00219 0.03515
|
|
163 9D 0 -0.15343 -0.16590 -0.09578 -0.07160 0.12402
|
|
164 9D+1 0.46020 0.48389 0.32515 -0.02306 -0.65533
|
|
165 9D-1 -0.26570 -0.32515 -0.10844 -0.68196 -0.02306
|
|
166 9D+2 -0.07752 -0.44367 0.82653 -0.38175 -0.10174
|
|
167 9D-2 0.13427 -0.31422 0.44367 -0.10174 -0.26427
|
|
168 10F 0 0.01194 0.02556 0.01476 0.01549 -0.02683
|
|
169 10F+1 0.03062 0.02344 0.02642 0.00878 -0.01750
|
|
170 10F-1 -0.01768 -0.02642 0.00706 -0.00737 0.00878
|
|
171 10F+2 -0.01739 -0.02429 0.00649 -0.00821 0.01551
|
|
172 10F-2 0.03012 0.02155 0.02429 0.01551 -0.02612
|
|
173 10F+3 0.00000 0.04483 -0.07765 0.00433 0.00250
|
|
174 10F-3 -0.01488 -0.00549 -0.00317 0.00942 -0.01631
|
|
175 5 H 1S 0.01834 -0.02284 0.01319 0.00412 0.00714
|
|
176 2S -0.38246 0.53614 -0.30954 0.00287 0.00497
|
|
177 3S -3.53496 1.45118 -0.83784 -1.90469 -3.29902
|
|
178 4S -0.29784 -0.24391 0.14082 -0.43360 -0.75101
|
|
179 5PX 0.03091 0.01297 0.03019 -0.01651 -0.01673
|
|
180 5PY 0.01785 -0.03019 -0.04782 0.00234 -0.01651
|
|
181 5PZ -0.03436 0.02163 -0.01249 -0.00101 -0.00175
|
|
182 6PX -0.32187 -0.00263 -0.39107 0.22391 0.28057
|
|
183 6PY -0.18583 0.39107 0.45419 0.02202 0.22391
|
|
184 6PZ 0.31223 -0.15767 0.09103 0.02989 0.05176
|
|
185 7PX -1.06787 0.98411 0.86072 -1.13526 -1.26486
|
|
186 7PY -0.61654 -0.86072 -1.97798 0.04603 -1.13526
|
|
187 7PZ -1.59063 1.46259 -0.84443 -0.19012 -0.32930
|
|
188 8D 0 0.01660 -0.01225 0.00707 -0.00304 -0.00527
|
|
189 8D+1 0.02334 -0.02190 0.02272 -0.01589 0.04699
|
|
190 8D-1 0.01348 -0.02272 -0.00433 0.06533 -0.01589
|
|
191 8D+2 -0.00162 -0.02616 -0.06623 0.03768 -0.00219
|
|
192 8D-2 -0.00280 0.03602 0.02616 -0.00219 0.03515
|
|
193 9D 0 -0.15343 0.16590 -0.09578 -0.07160 -0.12402
|
|
194 9D+1 -0.46020 0.48389 -0.32515 0.02306 -0.65533
|
|
195 9D-1 -0.26570 0.32515 -0.10844 -0.68196 0.02306
|
|
196 9D+2 -0.07752 0.44367 0.82653 -0.38175 0.10174
|
|
197 9D-2 -0.13427 -0.31422 -0.44367 0.10174 -0.26427
|
|
198 10F 0 0.01194 -0.02556 0.01476 0.01549 0.02683
|
|
199 10F+1 -0.03062 0.02344 -0.02642 -0.00878 -0.01750
|
|
200 10F-1 -0.01768 0.02642 0.00706 -0.00737 -0.00878
|
|
201 10F+2 -0.01739 0.02429 0.00649 -0.00821 -0.01551
|
|
202 10F-2 -0.03012 0.02155 -0.02429 -0.01551 -0.02612
|
|
203 10F+3 0.00000 0.04483 0.07765 -0.00433 0.00250
|
|
204 10F-3 -0.01488 0.00549 -0.00317 0.00942 0.01631
|
|
86 87 88 89 90
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.74389 2.87332 2.96138 2.96138 3.03658
|
|
1 1 C 1S 0.05335 0.04440 0.00000 0.00000 0.00000
|
|
2 2S -0.13866 -0.11643 0.00000 0.00000 0.00000
|
|
3 3S -2.02614 -1.55675 0.00000 0.00000 0.00000
|
|
4 4S 13.41182 8.71395 0.00000 0.00000 0.00000
|
|
5 5S 6.88152 3.00735 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.01041 0.00000
|
|
7 6PY 0.00000 0.00000 0.01041 0.00000 -0.03164
|
|
8 6PZ 0.09773 -0.05493 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.01842 0.00000
|
|
10 7PY 0.00000 0.00000 -0.01842 0.00000 0.13014
|
|
11 7PZ -0.22918 -0.32610 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 1.94295 0.00000
|
|
13 8PY 0.00000 0.00000 1.94295 0.00000 -1.42612
|
|
14 8PZ -2.06363 -2.66236 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.91401 0.00000
|
|
16 9PY 0.00000 0.00000 0.91401 0.00000 -0.01319
|
|
17 9PZ -0.53462 0.08800 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.04419 0.09010 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00692 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00692 0.00000 -0.04674
|
|
21 10D+2 0.00000 0.00000 -0.04754 0.00000 0.01003
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.04754 0.00000
|
|
23 11D 0 -0.08183 -1.09878 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.08486 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.08486 0.00000 0.44457
|
|
26 11D+2 0.00000 0.00000 0.41185 0.00000 0.10551
|
|
27 11D-2 0.00000 0.00000 0.00000 0.41185 0.00000
|
|
28 12D 0 -0.95753 -0.05436 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.34012 0.00000
|
|
30 12D-1 0.00000 0.00000 0.34012 0.00000 2.60383
|
|
31 12D+2 0.00000 0.00000 0.61362 0.00000 -0.81033
|
|
32 12D-2 0.00000 0.00000 0.00000 0.61362 0.00000
|
|
33 13F 0 0.02443 -0.02114 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.01755 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.01755 0.00000 -0.08669
|
|
36 13F+2 0.00000 0.00000 -0.08402 0.00000 0.02224
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.08402 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.04267 -0.03007 0.00000 0.00000 0.00000
|
|
40 14F 0 0.56266 0.60241 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.08436 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.08436 0.00000 1.23518
|
|
43 14F+2 0.00000 0.00000 0.67633 0.00000 -0.63620
|
|
44 14F-2 0.00000 0.00000 0.00000 0.67633 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.39626 -1.08102 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.00364 -0.00588 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00647 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00647 0.00000 -0.04774
|
|
50 15G+2 0.00000 0.00000 0.00866 0.00000 0.05627
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00866 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00160 0.03667 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.10431 0.00000 -0.03487
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.10431 0.00000
|
|
56 2 Cl 1S -0.04719 -0.00484 0.00000 0.00000 0.00000
|
|
57 2S 0.01321 0.02510 0.00000 0.00000 0.00000
|
|
58 3S -0.42963 -0.01790 0.00000 0.00000 0.00000
|
|
59 4S -1.51321 0.39021 0.00000 0.00000 0.00000
|
|
60 5S 2.58122 -2.00319 0.00000 0.00000 0.00000
|
|
61 6S -2.93155 2.02313 0.00000 0.00000 0.00000
|
|
62 7PX 0.00000 0.00000 0.00000 -0.01304 0.00000
|
|
63 7PY 0.00000 0.00000 -0.01304 0.00000 -0.02180
|
|
64 7PZ 0.06062 -0.19679 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.00000 0.00000 -0.01138 0.00000
|
|
66 8PY 0.00000 0.00000 -0.01138 0.00000 -0.08599
|
|
67 8PZ 0.02838 -0.08905 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 0.00000 0.00000 0.12426 0.00000
|
|
69 9PY 0.00000 0.00000 0.12426 0.00000 0.43619
|
|
70 9PZ -0.53690 1.30434 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 0.00000 -0.32493 0.00000
|
|
72 10PY 0.00000 0.00000 -0.32493 0.00000 -1.31254
|
|
73 10PZ 1.18025 -1.37555 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.00000 0.00000 -0.11720 0.00000
|
|
75 11PY 0.00000 0.00000 -0.11720 0.00000 -0.13127
|
|
76 11PZ 0.93966 -0.75939 0.00000 0.00000 0.00000
|
|
77 12D 0 -1.06871 1.52572 0.00000 0.00000 0.00000
|
|
78 12D+1 0.00000 0.00000 0.00000 0.27564 0.00000
|
|
79 12D-1 0.00000 0.00000 0.27564 0.00000 0.99777
|
|
80 12D+2 0.00000 0.00000 -0.30434 0.00000 0.01791
|
|
81 12D-2 0.00000 0.00000 0.00000 -0.30434 0.00000
|
|
82 13D 0 0.08036 -0.66504 0.00000 0.00000 0.00000
|
|
83 13D+1 0.00000 0.00000 0.00000 -0.01327 0.00000
|
|
84 13D-1 0.00000 0.00000 -0.01327 0.00000 0.03810
|
|
85 13D+2 0.00000 0.00000 0.10641 0.00000 0.01298
|
|
86 13D-2 0.00000 0.00000 0.00000 0.10641 0.00000
|
|
87 14D 0 0.05703 0.01356 0.00000 0.00000 0.00000
|
|
88 14D+1 0.00000 0.00000 0.00000 -0.00196 0.00000
|
|
89 14D-1 0.00000 0.00000 -0.00196 0.00000 0.21859
|
|
90 14D+2 0.00000 0.00000 -0.05319 0.00000 0.06719
|
|
91 14D-2 0.00000 0.00000 0.00000 -0.05319 0.00000
|
|
92 15F 0 0.45748 -0.58335 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 0.00000 0.00000 -0.11229 0.00000
|
|
94 15F-1 0.00000 0.00000 -0.11229 0.00000 -0.74511
|
|
95 15F+2 0.00000 0.00000 0.38017 0.00000 -0.08328
|
|
96 15F-2 0.00000 0.00000 0.00000 0.38017 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.01619 -0.02299 0.00000 0.00000 0.00000
|
|
99 16F 0 -0.04305 0.01276 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 0.00000 0.00000 0.00976 0.00000
|
|
101 16F-1 0.00000 0.00000 0.00976 0.00000 0.16400
|
|
102 16F+2 0.00000 0.00000 -0.00992 0.00000 0.06412
|
|
103 16F-2 0.00000 0.00000 0.00000 -0.00992 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.01172 -0.00906 0.00000 0.00000 0.00000
|
|
106 17G 0 -0.03979 -0.06596 0.00000 0.00000 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00000 0.01066 0.00000
|
|
108 17G-1 0.00000 0.00000 0.01066 0.00000 -0.05172
|
|
109 17G+2 0.00000 0.00000 0.18572 0.00000 0.00793
|
|
110 17G-2 0.00000 0.00000 0.00000 0.18572 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.03676 0.00531 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.02154 0.00000 -0.00480
|
|
114 17G-4 0.00000 0.00000 0.00000 0.02154 0.00000
|
|
115 3 H 1S 0.03782 0.04670 0.02152 0.00000 -0.03857
|
|
116 2S -0.34834 -0.65988 -0.37311 0.00000 0.79271
|
|
117 3S -5.05455 -3.57429 -0.35455 0.00000 1.12286
|
|
118 4S -0.88639 -0.51516 -0.71601 0.00000 0.25301
|
|
119 5PX 0.00000 0.00000 0.00000 -0.04499 0.00000
|
|
120 5PY 0.00798 -0.00605 0.01430 0.00000 -0.05131
|
|
121 5PZ 0.03439 -0.03367 -0.07424 0.00000 -0.04449
|
|
122 6PX 0.00000 0.00000 0.00000 0.43110 0.00000
|
|
123 6PY -0.11005 0.30614 -0.04059 0.00000 0.22094
|
|
124 6PZ -0.26896 0.22418 0.58303 0.00000 0.45849
|
|
125 7PX 0.00000 0.00000 0.00000 -1.28639 0.00000
|
|
126 7PY 2.61152 1.73508 0.21237 0.00000 -1.04060
|
|
127 7PZ -0.47588 -1.06782 -0.77091 0.00000 -1.27493
|
|
128 8D 0 -0.04839 0.04156 0.01969 0.00000 0.07767
|
|
129 8D+1 0.00000 0.00000 0.00000 0.07790 0.00000
|
|
130 8D-1 -0.02672 -0.00727 -0.03864 0.00000 -0.04066
|
|
131 8D+2 -0.02949 -0.02788 0.00628 0.00000 -0.02565
|
|
132 8D-2 0.00000 0.00000 0.00000 -0.04613 0.00000
|
|
133 9D 0 0.59307 -0.31543 -0.18076 0.00000 -0.85209
|
|
134 9D+1 0.00000 0.00000 0.00000 -0.83665 0.00000
|
|
135 9D-1 0.37648 0.32352 0.33508 0.00000 0.38670
|
|
136 9D+2 0.51862 0.55899 -0.05486 0.00000 0.15436
|
|
137 9D-2 0.00000 0.00000 0.00000 0.63773 0.00000
|
|
138 10F 0 0.01030 0.03329 -0.01992 0.00000 0.00937
|
|
139 10F+1 0.00000 0.00000 0.00000 0.01414 0.00000
|
|
140 10F-1 -0.01394 0.01461 0.00082 0.00000 0.01469
|
|
141 10F+2 0.00937 0.01470 0.00163 0.00000 0.01783
|
|
142 10F-2 0.00000 0.00000 0.00000 0.03838 0.00000
|
|
143 10F+3 0.00000 0.00000 0.00000 0.02974 0.00000
|
|
144 10F-3 -0.02374 -0.01714 0.02042 0.00000 -0.00882
|
|
145 4 H 1S 0.03782 0.04670 -0.01076 0.01863 0.01929
|
|
146 2S -0.34834 -0.65988 0.18655 -0.32312 -0.39636
|
|
147 3S -5.05455 -3.57429 0.17728 -0.30705 -0.56143
|
|
148 4S -0.88639 -0.51516 0.35800 -0.62008 -0.12651
|
|
149 5PX 0.00691 -0.00524 -0.02568 -0.00052 0.02619
|
|
150 5PY -0.00399 0.00303 -0.03017 -0.02568 -0.00594
|
|
151 5PZ 0.03439 -0.03367 0.03712 -0.06430 0.02224
|
|
152 6PX -0.09530 0.26512 0.20424 0.07733 -0.14326
|
|
153 6PY 0.05502 -0.15307 0.31318 0.20424 -0.02719
|
|
154 6PZ -0.26896 0.22418 -0.29152 0.50492 -0.22924
|
|
155 7PX 2.26164 1.50263 -0.64898 -0.16232 0.88042
|
|
156 7PY -1.30576 -0.86754 -0.91170 -0.64898 0.48434
|
|
157 7PZ -0.47588 -1.06782 0.38546 -0.66763 0.63747
|
|
158 8D 0 -0.04839 0.04156 -0.00985 0.01706 -0.03883
|
|
159 8D+1 -0.02314 -0.00630 0.05046 -0.00950 0.00371
|
|
160 8D-1 0.01336 0.00364 0.04876 0.05046 -0.03424
|
|
161 8D+2 0.01474 0.01394 -0.03303 -0.02269 -0.00481
|
|
162 8D-2 -0.02554 -0.02414 -0.02269 -0.00683 0.01203
|
|
163 9D 0 0.59307 -0.31543 0.09038 -0.15654 0.42605
|
|
164 9D+1 0.32604 0.28017 -0.50737 0.04214 -0.01648
|
|
165 9D-1 -0.18824 -0.16176 -0.54372 -0.50737 0.35816
|
|
166 9D+2 -0.25931 -0.27950 0.46459 0.29990 -0.08878
|
|
167 9D-2 0.44913 0.48410 0.29990 0.11829 -0.14038
|
|
168 10F 0 0.01030 0.03329 0.00996 -0.01725 -0.00468
|
|
169 10F+1 -0.01208 0.01266 0.00577 0.00415 -0.00046
|
|
170 10F-1 0.00697 -0.00731 0.01081 0.00577 0.01390
|
|
171 10F+2 -0.00468 -0.00735 0.02919 0.01592 -0.00366
|
|
172 10F-2 0.00811 0.01273 0.01592 0.01082 -0.01240
|
|
173 10F+3 0.00000 0.00000 -0.02576 -0.01487 0.02468
|
|
174 10F-3 -0.02374 -0.01714 -0.01021 0.01768 0.00441
|
|
175 5 H 1S 0.03782 0.04670 -0.01076 -0.01863 0.01929
|
|
176 2S -0.34834 -0.65988 0.18655 0.32312 -0.39636
|
|
177 3S -5.05455 -3.57429 0.17728 0.30705 -0.56143
|
|
178 4S -0.88639 -0.51516 0.35800 0.62008 -0.12651
|
|
179 5PX -0.00691 0.00524 0.02568 -0.00052 -0.02619
|
|
180 5PY -0.00399 0.00303 -0.03017 0.02568 -0.00594
|
|
181 5PZ 0.03439 -0.03367 0.03712 0.06430 0.02224
|
|
182 6PX 0.09530 -0.26512 -0.20424 0.07733 0.14326
|
|
183 6PY 0.05502 -0.15307 0.31318 -0.20424 -0.02719
|
|
184 6PZ -0.26896 0.22418 -0.29152 -0.50492 -0.22924
|
|
185 7PX -2.26164 -1.50263 0.64898 -0.16232 -0.88042
|
|
186 7PY -1.30576 -0.86754 -0.91170 0.64898 0.48434
|
|
187 7PZ -0.47588 -1.06782 0.38546 0.66763 0.63747
|
|
188 8D 0 -0.04839 0.04156 -0.00985 -0.01706 -0.03883
|
|
189 8D+1 0.02314 0.00630 -0.05046 -0.00950 -0.00371
|
|
190 8D-1 0.01336 0.00364 0.04876 -0.05046 -0.03424
|
|
191 8D+2 0.01474 0.01394 -0.03303 0.02269 -0.00481
|
|
192 8D-2 0.02554 0.02414 0.02269 -0.00683 -0.01203
|
|
193 9D 0 0.59307 -0.31543 0.09038 0.15654 0.42605
|
|
194 9D+1 -0.32604 -0.28017 0.50737 0.04214 0.01648
|
|
195 9D-1 -0.18824 -0.16176 -0.54372 0.50737 0.35816
|
|
196 9D+2 -0.25931 -0.27950 0.46459 -0.29990 -0.08878
|
|
197 9D-2 -0.44913 -0.48410 -0.29990 0.11829 0.14038
|
|
198 10F 0 0.01030 0.03329 0.00996 0.01725 -0.00468
|
|
199 10F+1 0.01208 -0.01266 -0.00577 0.00415 0.00046
|
|
200 10F-1 0.00697 -0.00731 0.01081 -0.00577 0.01390
|
|
201 10F+2 -0.00468 -0.00735 0.02919 -0.01592 -0.00366
|
|
202 10F-2 -0.00811 -0.01273 -0.01592 0.01082 0.01240
|
|
203 10F+3 0.00000 0.00000 0.02576 -0.01487 -0.02468
|
|
204 10F-3 -0.02374 -0.01714 -0.01021 -0.01768 0.00441
|
|
91 92 93 94 95
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.03658 3.06078 3.14496 3.32651 3.32651
|
|
1 1 C 1S 0.00000 0.00000 0.01287 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02130 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.68284 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.09360 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.22997 0.00000 0.00000
|
|
6 6PX -0.03164 0.00000 0.00000 0.08287 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.08287
|
|
8 6PZ 0.00000 0.00000 0.02198 0.00000 0.00000
|
|
9 7PX 0.13014 0.00000 0.00000 -1.30241 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.30241
|
|
11 7PZ 0.00000 0.00000 -0.33279 0.00000 0.00000
|
|
12 8PX -1.42612 0.00000 0.00000 7.48711 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 7.48711
|
|
14 8PZ 0.00000 0.00000 4.38052 0.00000 0.00000
|
|
15 9PX -0.01319 0.00000 0.00000 0.89162 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.89162
|
|
17 9PZ 0.00000 0.00000 0.71572 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.02959 0.00000 0.00000
|
|
19 10D+1 -0.04674 0.00000 0.00000 0.00928 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00928
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.03404
|
|
22 10D-2 0.01003 0.00000 0.00000 0.03404 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.20985 0.00000 0.00000
|
|
24 11D+1 0.44457 0.00000 0.00000 -0.01640 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.01640
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.11817
|
|
27 11D-2 0.10551 0.00000 0.00000 -0.11817 0.00000
|
|
28 12D 0 0.00000 0.00000 0.37061 0.00000 0.00000
|
|
29 12D+1 2.60383 0.00000 0.00000 -0.92374 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.92374
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -1.69143
|
|
32 12D-2 -0.81033 0.00000 0.00000 -1.69143 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.06137 0.00000 0.00000
|
|
34 13F+1 -0.08669 0.00000 0.00000 0.03347 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.03347
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.03942
|
|
37 13F-2 0.02224 0.00000 0.00000 -0.03942 0.00000
|
|
38 13F+3 0.00000 -0.06741 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.07583 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.50831 0.00000 0.00000
|
|
41 14F+1 1.23518 0.00000 0.00000 -1.44310 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -1.44310
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.39832
|
|
44 14F-2 -0.63620 0.00000 0.00000 -0.39832 0.00000
|
|
45 14F+3 0.00000 -0.59394 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 1.18395 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.10358 0.00000 0.00000
|
|
48 15G+1 -0.04774 0.00000 0.00000 0.07465 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.07465
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.10083
|
|
51 15G-2 0.05627 0.00000 0.00000 0.10083 0.00000
|
|
52 15G+3 0.00000 0.18784 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.12406 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.25930
|
|
55 15G-4 0.03487 0.00000 0.00000 -0.25930 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.01689 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.02229 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.18619 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 1.01717 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -1.54607 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 -1.12135 0.00000 0.00000
|
|
62 7PX -0.02180 0.00000 0.00000 -0.02167 0.00000
|
|
63 7PY 0.00000 0.00000 0.00000 0.00000 -0.02167
|
|
64 7PZ 0.00000 0.00000 -0.04280 0.00000 0.00000
|
|
65 8PX -0.08599 0.00000 0.00000 -0.00906 0.00000
|
|
66 8PY 0.00000 0.00000 0.00000 0.00000 -0.00906
|
|
67 8PZ 0.00000 0.00000 0.02686 0.00000 0.00000
|
|
68 9PX 0.43619 0.00000 0.00000 0.12626 0.00000
|
|
69 9PY 0.00000 0.00000 0.00000 0.00000 0.12626
|
|
70 9PZ 0.00000 0.00000 -0.01494 0.00000 0.00000
|
|
71 10PX -1.31254 0.00000 0.00000 -0.08661 0.00000
|
|
72 10PY 0.00000 0.00000 0.00000 0.00000 -0.08661
|
|
73 10PZ 0.00000 0.00000 1.47355 0.00000 0.00000
|
|
74 11PX -0.13127 0.00000 0.00000 -0.11509 0.00000
|
|
75 11PY 0.00000 0.00000 0.00000 0.00000 -0.11509
|
|
76 11PZ 0.00000 0.00000 0.18214 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 -0.44210 0.00000 0.00000
|
|
78 12D+1 0.99777 0.00000 0.00000 0.15099 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 0.00000 0.15099
|
|
80 12D+2 0.00000 0.00000 0.00000 0.00000 0.19925
|
|
81 12D-2 0.01791 0.00000 0.00000 0.19925 0.00000
|
|
82 13D 0 0.00000 0.00000 -0.36336 0.00000 0.00000
|
|
83 13D+1 0.03810 0.00000 0.00000 -0.19705 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 0.00000 -0.19705
|
|
85 13D+2 0.00000 0.00000 0.00000 0.00000 -0.07106
|
|
86 13D-2 0.01298 0.00000 0.00000 -0.07106 0.00000
|
|
87 14D 0 0.00000 0.00000 -0.03380 0.00000 0.00000
|
|
88 14D+1 0.21859 0.00000 0.00000 0.06418 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.06418
|
|
90 14D+2 0.00000 0.00000 0.00000 0.00000 0.06898
|
|
91 14D-2 0.06719 0.00000 0.00000 0.06898 0.00000
|
|
92 15F 0 0.00000 0.00000 0.27294 0.00000 0.00000
|
|
93 15F+1 -0.74511 0.00000 0.00000 0.03242 0.00000
|
|
94 15F-1 0.00000 0.00000 0.00000 0.00000 0.03242
|
|
95 15F+2 0.00000 0.00000 0.00000 0.00000 -0.20610
|
|
96 15F-2 -0.08328 0.00000 0.00000 -0.20610 0.00000
|
|
97 15F+3 0.00000 -0.03385 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 -0.09978 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 -0.05745 0.00000 0.00000
|
|
100 16F+1 0.16400 0.00000 0.00000 -0.04011 0.00000
|
|
101 16F-1 0.00000 0.00000 0.00000 0.00000 -0.04011
|
|
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.01815
|
|
103 16F-2 0.06412 0.00000 0.00000 0.01815 0.00000
|
|
104 16F+3 0.00000 -0.02703 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 -0.02010 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 -0.00425 0.00000 0.00000
|
|
107 17G+1 -0.05172 0.00000 0.00000 -0.03501 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.00000 -0.03501
|
|
109 17G+2 0.00000 0.00000 0.00000 0.00000 -0.13716
|
|
110 17G-2 0.00793 0.00000 0.00000 -0.13716 0.00000
|
|
111 17G+3 0.00000 -0.04812 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 -0.15153 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00000 0.00000 -0.05579
|
|
114 17G-4 0.00480 0.00000 0.00000 0.05579 0.00000
|
|
115 3 H 1S 0.00000 0.00000 -0.01283 0.00000 -0.00717
|
|
116 2S 0.00000 0.00000 0.75240 0.00000 -1.54631
|
|
117 3S 0.00000 0.00000 0.82373 0.00000 -4.19626
|
|
118 4S 0.00000 0.00000 0.04633 0.00000 0.03089
|
|
119 5PX 0.00918 -0.01251 0.00000 0.06966 0.00000
|
|
120 5PY 0.00000 0.00000 -0.00366 0.00000 0.00183
|
|
121 5PZ 0.00000 0.00000 -0.01614 0.00000 0.09829
|
|
122 6PX -0.10990 0.01372 0.00000 -0.67915 0.00000
|
|
123 6PY 0.00000 0.00000 -0.20407 0.00000 0.48140
|
|
124 6PZ 0.00000 0.00000 0.23715 0.00000 -1.15837
|
|
125 7PX 0.99265 -0.93726 0.00000 -0.85204 0.00000
|
|
126 7PY 0.00000 0.00000 -0.45606 0.00000 -0.03041
|
|
127 7PZ 0.00000 0.00000 -0.84541 0.00000 -0.79180
|
|
128 8D 0 0.00000 0.00000 -0.02252 0.00000 0.05807
|
|
129 8D+1 -0.03210 0.00071 0.00000 0.00360 0.00000
|
|
130 8D-1 0.00000 0.00000 -0.07605 0.00000 0.02534
|
|
131 8D+2 0.00000 0.00000 0.03465 0.00000 0.10794
|
|
132 8D-2 0.00214 -0.07660 0.00000 -0.05331 0.00000
|
|
133 9D 0 0.00000 0.00000 0.10121 0.00000 -0.82848
|
|
134 9D+1 0.34865 -0.10471 0.00000 -0.20687 0.00000
|
|
135 9D-1 0.00000 0.00000 0.83732 0.00000 0.40980
|
|
136 9D+2 0.00000 0.00000 -0.50529 0.00000 -1.06174
|
|
137 9D-2 -0.16983 1.11845 0.00000 1.06353 0.00000
|
|
138 10F 0 0.00000 0.00000 0.02621 0.00000 -0.01237
|
|
139 10F+1 0.01364 -0.00758 0.00000 -0.01609 0.00000
|
|
140 10F-1 0.00000 0.00000 0.01757 0.00000 0.04328
|
|
141 10F+2 0.00000 0.00000 0.02057 0.00000 0.03300
|
|
142 10F-2 -0.01082 0.02409 0.00000 0.03907 0.00000
|
|
143 10F+3 -0.02850 0.02822 0.00000 0.06399 0.00000
|
|
144 10F-3 0.00000 0.00000 0.00602 0.00000 0.05757
|
|
145 4 H 1S -0.03340 0.00000 -0.01283 -0.00621 0.00359
|
|
146 2S 0.68651 0.00000 0.75240 -1.33915 0.77316
|
|
147 3S 0.97243 0.00000 0.82373 -3.63407 2.09813
|
|
148 4S 0.21912 0.00000 0.04633 0.02675 -0.01544
|
|
149 5PX -0.03619 0.00625 -0.00317 0.01879 0.02937
|
|
150 5PY 0.02619 0.01083 0.00183 0.02937 0.05270
|
|
151 5PZ -0.03853 0.00000 -0.01614 0.08512 -0.04914
|
|
152 6PX 0.13823 -0.00686 -0.17673 0.19126 -0.50253
|
|
153 6PY -0.14326 -0.01188 0.10204 -0.50253 -0.38901
|
|
154 6PZ 0.39706 0.00000 0.23715 -1.00318 0.57919
|
|
155 7PX -0.53228 0.46863 -0.39496 -0.23582 -0.35578
|
|
156 7PY 0.88042 0.81169 0.22803 -0.35578 -0.64663
|
|
157 7PZ -1.10413 0.00000 -0.84541 -0.68572 0.39590
|
|
158 8D 0 0.06726 0.00000 -0.02252 0.05029 -0.02903
|
|
159 8D+1 -0.03852 -0.00035 -0.06586 0.01990 -0.00941
|
|
160 8D-1 0.00371 -0.00061 0.03802 -0.00941 0.00904
|
|
161 8D+2 0.01203 0.06634 -0.01733 -0.06983 -0.01300
|
|
162 8D-2 -0.01870 0.03830 0.03001 0.06763 -0.06983
|
|
163 9D 0 -0.73793 0.00000 0.10121 -0.71748 0.41424
|
|
164 9D+1 0.37719 0.05235 0.72514 0.25563 -0.26703
|
|
165 9D-1 -0.01648 0.09068 -0.41866 -0.26703 -0.05271
|
|
166 9D+2 -0.14038 -0.96860 0.25265 0.92027 0.53221
|
|
167 9D-2 0.07332 -0.55922 -0.43759 -0.53042 0.92027
|
|
168 10F 0 0.00811 0.00000 0.02621 -0.01071 0.00619
|
|
169 10F+1 0.01443 0.00379 0.01522 0.02844 -0.02571
|
|
170 10F-1 -0.00046 0.00656 -0.00878 -0.02571 -0.00124
|
|
171 10F+2 -0.01240 -0.02086 -0.01029 0.00263 0.03755
|
|
172 10F-2 0.01066 -0.01204 0.01782 0.03452 0.00263
|
|
173 10F+3 0.01425 0.02822 0.00000 -0.03200 -0.05542
|
|
174 10F-3 -0.00764 0.00000 0.00602 0.04986 -0.02878
|
|
175 5 H 1S 0.03340 0.00000 -0.01283 0.00621 0.00359
|
|
176 2S -0.68651 0.00000 0.75240 1.33915 0.77316
|
|
177 3S -0.97243 0.00000 0.82373 3.63407 2.09813
|
|
178 4S -0.21912 0.00000 0.04633 -0.02675 -0.01544
|
|
179 5PX -0.03619 0.00625 0.00317 0.01879 -0.02937
|
|
180 5PY -0.02619 -0.01083 0.00183 -0.02937 0.05270
|
|
181 5PZ 0.03853 0.00000 -0.01614 -0.08512 -0.04914
|
|
182 6PX 0.13823 -0.00686 0.17673 0.19126 0.50253
|
|
183 6PY 0.14326 0.01188 0.10204 0.50253 -0.38901
|
|
184 6PZ -0.39706 0.00000 0.23715 1.00318 0.57919
|
|
185 7PX -0.53228 0.46863 0.39496 -0.23582 0.35578
|
|
186 7PY -0.88042 -0.81169 0.22803 0.35578 -0.64663
|
|
187 7PZ 1.10413 0.00000 -0.84541 0.68572 0.39590
|
|
188 8D 0 -0.06726 0.00000 -0.02252 -0.05029 -0.02903
|
|
189 8D+1 -0.03852 -0.00035 0.06586 0.01990 0.00941
|
|
190 8D-1 -0.00371 0.00061 0.03802 0.00941 0.00904
|
|
191 8D+2 -0.01203 -0.06634 -0.01733 0.06983 -0.01300
|
|
192 8D-2 -0.01870 0.03830 -0.03001 0.06763 0.06983
|
|
193 9D 0 0.73793 0.00000 0.10121 0.71748 0.41424
|
|
194 9D+1 0.37719 0.05235 -0.72514 0.25563 0.26703
|
|
195 9D-1 0.01648 -0.09068 -0.41866 0.26703 -0.05271
|
|
196 9D+2 0.14038 0.96860 0.25265 -0.92027 0.53221
|
|
197 9D-2 0.07332 -0.55922 0.43759 -0.53042 -0.92027
|
|
198 10F 0 -0.00811 0.00000 0.02621 0.01071 0.00619
|
|
199 10F+1 0.01443 0.00379 -0.01522 0.02844 0.02571
|
|
200 10F-1 0.00046 -0.00656 -0.00878 0.02571 -0.00124
|
|
201 10F+2 0.01240 0.02086 -0.01029 -0.00263 0.03755
|
|
202 10F-2 0.01066 -0.01204 -0.01782 0.03452 -0.00263
|
|
203 10F+3 0.01425 0.02822 0.00000 -0.03200 0.05542
|
|
204 10F-3 0.00764 0.00000 0.00602 -0.04986 -0.02878
|
|
96 97 98 99 100
|
|
(A1)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.33969 3.40354 3.42521 3.53544 3.53544
|
|
1 1 C 1S 0.02214 0.00000 0.02556 0.00000 0.00000
|
|
2 2S -0.06866 0.00000 -0.33312 0.00000 0.00000
|
|
3 3S -1.95811 0.00000 -6.53542 0.00000 0.00000
|
|
4 4S 9.80614 0.00000 22.47728 0.00000 0.00000
|
|
5 5S 4.02960 0.00000 6.74050 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01870
|
|
7 6PY 0.00000 0.00000 0.00000 -0.01870 0.00000
|
|
8 6PZ -0.10344 0.00000 -0.05014 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.55631
|
|
10 7PY 0.00000 0.00000 0.00000 -1.55631 0.00000
|
|
11 7PZ -1.11773 0.00000 -0.08247 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -3.21598
|
|
13 8PY 0.00000 0.00000 0.00000 -3.21598 0.00000
|
|
14 8PZ 2.51577 0.00000 -5.66319 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.42770
|
|
16 9PY 0.00000 0.00000 0.00000 -0.42770 0.00000
|
|
17 9PZ 0.61017 0.00000 -0.50690 0.00000 0.00000
|
|
18 10D 0 -0.00430 0.00000 0.08414 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.04699
|
|
20 10D-1 0.00000 0.00000 0.00000 0.04699 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.02218 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02218
|
|
23 11D 0 0.99872 0.00000 -1.42972 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.81606
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.81606 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.26871 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.26871
|
|
28 12D 0 1.64970 0.00000 -1.60580 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.27698
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.27698 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.21121 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.21121
|
|
33 13F 0 0.01983 0.00000 -0.00321 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01195
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.01195 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.08535 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.08535
|
|
38 13F+3 0.00000 -0.06746 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.06581 0.00000 -0.07402 0.00000 0.00000
|
|
40 14F 0 0.87911 0.00000 2.03639 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.30569
|
|
42 14F-1 0.00000 0.00000 0.00000 1.30569 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 1.09896 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.09896
|
|
45 14F+3 0.00000 3.20496 0.00000 0.00000 0.00000
|
|
46 14F-3 0.06677 0.00000 -1.85299 0.00000 0.00000
|
|
47 15G 0 -0.00255 0.00000 -0.04434 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.01649
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.01649 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.08255 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.08255
|
|
52 15G+3 0.00000 -0.21544 0.00000 0.00000 0.00000
|
|
53 15G-3 0.07831 0.00000 0.28819 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 -0.05455 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.05455
|
|
56 2 Cl 1S 0.07220 0.00000 -0.01796 0.00000 0.00000
|
|
57 2S 0.01123 0.00000 0.01302 0.00000 0.00000
|
|
58 3S 0.72040 0.00000 -0.16102 0.00000 0.00000
|
|
59 4S 3.02532 0.00000 -0.38660 0.00000 0.00000
|
|
60 5S -3.01042 0.00000 0.67395 0.00000 0.00000
|
|
61 6S -3.93684 0.00000 -1.34165 0.00000 0.00000
|
|
62 7PX 0.00000 0.00000 0.00000 0.00000 -0.00876
|
|
63 7PY 0.00000 0.00000 0.00000 -0.00876 0.00000
|
|
64 7PZ 0.07600 0.00000 -0.02730 0.00000 0.00000
|
|
65 8PX 0.00000 0.00000 0.00000 0.00000 0.00770
|
|
66 8PY 0.00000 0.00000 0.00000 0.00770 0.00000
|
|
67 8PZ 0.17538 0.00000 -0.05893 0.00000 0.00000
|
|
68 9PX 0.00000 0.00000 0.00000 0.00000 0.08814
|
|
69 9PY 0.00000 0.00000 0.00000 0.08814 0.00000
|
|
70 9PZ -1.32850 0.00000 0.11985 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 0.00000 0.00000 -0.21250
|
|
72 10PY 0.00000 0.00000 0.00000 -0.21250 0.00000
|
|
73 10PZ 4.78169 0.00000 0.56978 0.00000 0.00000
|
|
74 11PX 0.00000 0.00000 0.00000 0.00000 -0.02200
|
|
75 11PY 0.00000 0.00000 0.00000 -0.02200 0.00000
|
|
76 11PZ 0.93151 0.00000 0.38210 0.00000 0.00000
|
|
77 12D 0 -2.35614 0.00000 -0.31557 0.00000 0.00000
|
|
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.27964
|
|
79 12D-1 0.00000 0.00000 0.00000 0.27964 0.00000
|
|
80 12D+2 0.00000 0.00000 0.00000 0.06295 0.00000
|
|
81 12D-2 0.00000 0.00000 0.00000 0.00000 0.06295
|
|
82 13D 0 -0.01013 0.00000 -0.35613 0.00000 0.00000
|
|
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.04125
|
|
84 13D-1 0.00000 0.00000 0.00000 0.04125 0.00000
|
|
85 13D+2 0.00000 0.00000 0.00000 0.05449 0.00000
|
|
86 13D-2 0.00000 0.00000 0.00000 0.00000 0.05449
|
|
87 14D 0 -0.41241 0.00000 0.06391 0.00000 0.00000
|
|
88 14D+1 0.00000 0.00000 0.00000 0.00000 -0.02529
|
|
89 14D-1 0.00000 0.00000 0.00000 -0.02529 0.00000
|
|
90 14D+2 0.00000 0.00000 0.00000 -0.13264 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00000 0.00000 -0.13264
|
|
92 15F 0 1.16931 0.00000 0.28624 0.00000 0.00000
|
|
93 15F+1 0.00000 0.00000 0.00000 0.00000 -0.22186
|
|
94 15F-1 0.00000 0.00000 0.00000 -0.22186 0.00000
|
|
95 15F+2 0.00000 0.00000 0.00000 0.06552 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.06552
|
|
97 15F+3 0.00000 -0.12387 0.00000 0.00000 0.00000
|
|
98 15F-3 -0.00894 0.00000 0.02333 0.00000 0.00000
|
|
99 16F 0 -0.19685 0.00000 -0.01185 0.00000 0.00000
|
|
100 16F+1 0.00000 0.00000 0.00000 0.00000 -0.02905
|
|
101 16F-1 0.00000 0.00000 0.00000 -0.02905 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00000 -0.11394 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00000 -0.11394
|
|
104 16F+3 0.00000 -0.02451 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00538 0.00000 -0.01526 0.00000 0.00000
|
|
106 17G 0 0.13235 0.00000 -0.08192 0.00000 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.09196
|
|
108 17G-1 0.00000 0.00000 0.00000 0.09196 0.00000
|
|
109 17G+2 0.00000 0.00000 0.00000 0.14481 0.00000
|
|
110 17G-2 0.00000 0.00000 0.00000 0.00000 0.14481
|
|
111 17G+3 0.00000 -0.38542 0.00000 0.00000 0.00000
|
|
112 17G-3 -0.00393 0.00000 0.15552 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00000 0.02748 0.00000
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00000 -0.02748
|
|
115 3 H 1S -0.00694 0.00000 0.01820 0.01414 0.00000
|
|
116 2S -0.06839 0.00000 -2.39794 -0.98363 0.00000
|
|
117 3S -2.18068 0.00000 -7.34664 4.57761 0.00000
|
|
118 4S -0.25176 0.00000 -0.52102 0.37128 0.00000
|
|
119 5PX 0.00000 -0.17047 0.00000 0.00000 -0.04716
|
|
120 5PY -0.05335 0.00000 -0.11911 0.00945 0.00000
|
|
121 5PZ -0.01441 0.00000 0.02040 -0.13420 0.00000
|
|
122 6PX 0.00000 1.64498 0.00000 0.00000 0.43985
|
|
123 6PY 0.51469 0.00000 1.90510 0.01543 0.00000
|
|
124 6PZ 0.04466 0.00000 -0.40317 1.21385 0.00000
|
|
125 7PX 0.00000 0.70394 0.00000 0.00000 0.36549
|
|
126 7PY 1.13356 0.00000 2.26291 -2.50493 0.00000
|
|
127 7PZ -0.03525 0.00000 -0.45092 1.63105 0.00000
|
|
128 8D 0 -0.01146 0.00000 0.00401 0.02727 0.00000
|
|
129 8D+1 0.00000 -0.04519 0.00000 0.00000 -0.03640
|
|
130 8D-1 0.01379 0.00000 0.04581 0.09326 0.00000
|
|
131 8D+2 -0.03135 0.00000 0.08669 0.04379 0.00000
|
|
132 8D-2 0.00000 0.00121 0.00000 0.00000 0.00720
|
|
133 9D 0 0.28339 0.00000 0.42925 -0.12449 0.00000
|
|
134 9D+1 0.00000 0.79423 0.00000 0.00000 0.40083
|
|
135 9D-1 -0.05066 0.00000 -0.05033 -1.71185 0.00000
|
|
136 9D+2 0.55320 0.00000 0.03766 -0.60602 0.00000
|
|
137 9D-2 0.00000 -0.95817 0.00000 0.00000 -0.23887
|
|
138 10F 0 0.00862 0.00000 0.02265 -0.04349 0.00000
|
|
139 10F+1 0.00000 -0.03203 0.00000 0.00000 0.01207
|
|
140 10F-1 -0.02784 0.00000 -0.01430 -0.03112 0.00000
|
|
141 10F+2 0.01498 0.00000 0.00493 -0.06324 0.00000
|
|
142 10F-2 0.00000 -0.04320 0.00000 0.00000 0.04918
|
|
143 10F+3 0.00000 -0.07427 0.00000 0.00000 -0.02457
|
|
144 10F-3 -0.00667 0.00000 -0.06235 0.03175 0.00000
|
|
145 4 H 1S -0.00694 0.00000 0.01820 -0.00707 0.01225
|
|
146 2S -0.06839 0.00000 -2.39794 0.49181 -0.85185
|
|
147 3S -2.18068 0.00000 -7.34664 -2.28881 3.96433
|
|
148 4S -0.25176 0.00000 -0.52102 -0.18564 0.32154
|
|
149 5PX -0.04620 0.08524 -0.10316 -0.02451 -0.00470
|
|
150 5PY 0.02667 0.14763 0.05956 -0.03301 -0.02451
|
|
151 5PZ -0.01441 0.00000 0.02040 0.06710 -0.11622
|
|
152 6PX 0.44573 -0.82249 1.64987 0.18378 0.12154
|
|
153 6PY -0.25735 -1.42459 -0.95255 0.33375 0.18378
|
|
154 6PZ 0.04466 0.00000 -0.40317 -0.60692 1.05122
|
|
155 7PX 0.98169 -0.35197 1.95974 1.24293 -1.78732
|
|
156 7PY -0.56678 -0.60963 -1.13145 -0.35211 1.24293
|
|
157 7PZ -0.03525 0.00000 -0.45092 -0.81553 1.41253
|
|
158 8D 0 -0.01146 0.00000 0.00401 -0.01364 0.02362
|
|
159 8D+1 0.01194 0.02259 0.03967 -0.05614 0.06084
|
|
160 8D-1 -0.00690 0.03913 -0.02290 -0.00399 -0.05614
|
|
161 8D+2 0.01567 -0.00105 -0.04334 0.01635 -0.01584
|
|
162 8D-2 -0.02715 -0.00060 0.07507 -0.01584 0.03464
|
|
163 9D 0 0.28339 0.00000 0.42925 0.06225 -0.10781
|
|
164 9D+1 -0.04387 -0.39711 -0.04358 0.91482 -1.18368
|
|
165 9D-1 0.02533 -0.68782 0.02516 -0.12734 0.91482
|
|
166 9D+2 -0.27660 0.82980 -0.01883 -0.33066 0.15898
|
|
167 9D-2 0.47908 0.47908 0.03262 0.15898 -0.51423
|
|
168 10F 0 0.00862 0.00000 0.02265 0.02174 -0.03766
|
|
169 10F+1 -0.02411 0.01602 -0.01239 0.01870 -0.02032
|
|
170 10F-1 0.01392 0.02774 0.00715 0.00127 0.01870
|
|
171 10F+2 -0.00749 0.03741 -0.00247 0.02107 0.04868
|
|
172 10F-2 0.01297 0.02160 0.00427 0.04868 -0.03514
|
|
173 10F+3 0.00000 -0.07427 0.00000 0.02128 0.01228
|
|
174 10F-3 -0.00667 0.00000 -0.06235 -0.01587 0.02749
|
|
175 5 H 1S -0.00694 0.00000 0.01820 -0.00707 -0.01225
|
|
176 2S -0.06839 0.00000 -2.39794 0.49181 0.85185
|
|
177 3S -2.18068 0.00000 -7.34664 -2.28881 -3.96433
|
|
178 4S -0.25176 0.00000 -0.52102 -0.18564 -0.32154
|
|
179 5PX 0.04620 0.08524 0.10316 0.02451 -0.00470
|
|
180 5PY 0.02667 -0.14763 0.05956 -0.03301 0.02451
|
|
181 5PZ -0.01441 0.00000 0.02040 0.06710 0.11622
|
|
182 6PX -0.44573 -0.82249 -1.64987 -0.18378 0.12154
|
|
183 6PY -0.25735 1.42459 -0.95255 0.33375 -0.18378
|
|
184 6PZ 0.04466 0.00000 -0.40317 -0.60692 -1.05122
|
|
185 7PX -0.98169 -0.35197 -1.95974 -1.24293 -1.78732
|
|
186 7PY -0.56678 0.60963 -1.13145 -0.35211 -1.24293
|
|
187 7PZ -0.03525 0.00000 -0.45092 -0.81553 -1.41253
|
|
188 8D 0 -0.01146 0.00000 0.00401 -0.01364 -0.02362
|
|
189 8D+1 -0.01194 0.02259 -0.03967 0.05614 0.06084
|
|
190 8D-1 -0.00690 -0.03913 -0.02290 -0.00399 0.05614
|
|
191 8D+2 0.01567 0.00105 -0.04334 0.01635 0.01584
|
|
192 8D-2 0.02715 -0.00060 -0.07507 0.01584 0.03464
|
|
193 9D 0 0.28339 0.00000 0.42925 0.06225 0.10781
|
|
194 9D+1 0.04387 -0.39711 0.04358 -0.91482 -1.18368
|
|
195 9D-1 0.02533 0.68782 0.02516 -0.12734 -0.91482
|
|
196 9D+2 -0.27660 -0.82980 -0.01883 -0.33066 -0.15898
|
|
197 9D-2 -0.47908 0.47908 -0.03262 -0.15898 -0.51423
|
|
198 10F 0 0.00862 0.00000 0.02265 0.02174 0.03766
|
|
199 10F+1 0.02411 0.01602 0.01239 -0.01870 -0.02032
|
|
200 10F-1 0.01392 -0.02774 0.00715 0.00127 -0.01870
|
|
201 10F+2 -0.00749 -0.03741 -0.00247 0.02107 -0.04868
|
|
202 10F-2 -0.01297 0.02160 -0.00427 -0.04868 -0.03514
|
|
203 10F+3 0.00000 -0.07427 0.00000 -0.02128 0.01228
|
|
204 10F-3 -0.00667 0.00000 -0.06235 -0.01587 -0.02749
|
|
101 102 103 104 105
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 3.67773 3.78093 3.78093 3.90979 3.96400
|
|
1 1 C 1S -0.00565 0.00000 0.00000 -0.07342 0.00000
|
|
2 2S -0.08143 0.00000 0.00000 0.34510 0.00000
|
|
3 3S -2.24694 0.00000 0.00000 0.27800 0.00000
|
|
4 4S 7.79939 0.00000 0.00000 12.97052 0.00000
|
|
5 5S 3.40553 0.00000 0.00000 4.53760 0.00000
|
|
6 6PX 0.00000 0.00000 0.13907 0.00000 -0.00272
|
|
7 6PY 0.00000 -0.13907 0.00000 0.00000 0.00000
|
|
8 6PZ 0.08929 0.00000 0.00000 -0.03661 0.00000
|
|
9 7PX 0.00000 0.00000 1.37939 0.00000 0.02187
|
|
10 7PY 0.00000 -1.37939 0.00000 0.00000 0.00000
|
|
11 7PZ -0.56306 0.00000 0.00000 -0.56597 0.00000
|
|
12 8PX 0.00000 0.00000 11.33789 0.00000 -0.98366
|
|
13 8PY 0.00000 -11.33789 0.00000 0.00000 0.00000
|
|
14 8PZ 4.57960 0.00000 0.00000 -4.28334 0.00000
|
|
15 9PX 0.00000 0.00000 1.51795 0.00000 -0.23161
|
|
16 9PY 0.00000 -1.51795 0.00000 0.00000 0.00000
|
|
17 9PZ 0.63272 0.00000 0.00000 -0.51143 0.00000
|
|
18 10D 0 0.05461 0.00000 0.00000 0.05564 0.00000
|
|
19 10D+1 0.00000 0.00000 0.12408 0.00000 -0.00218
|
|
20 10D-1 0.00000 -0.12408 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.08616 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.08616 0.00000 -0.00156
|
|
23 11D 0 -1.27858 0.00000 0.00000 -1.32894 0.00000
|
|
24 11D+1 0.00000 0.00000 -2.47231 0.00000 0.06468
|
|
25 11D-1 0.00000 2.47231 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 1.64698 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -1.64698 0.00000 -0.00765
|
|
28 12D 0 0.30785 0.00000 0.00000 -0.95206 0.00000
|
|
29 12D+1 0.00000 0.00000 -2.67390 0.00000 0.12352
|
|
30 12D-1 0.00000 2.67390 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.88741 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.88741 0.00000 0.09458
|
|
33 13F 0 -0.02292 0.00000 0.00000 0.02455 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.08903 0.00000 -0.00049
|
|
35 13F-1 0.00000 0.08903 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.09436 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.09436 0.00000 -0.00418
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00061 0.00000 0.00000 -0.08355 0.00000
|
|
40 14F 0 -0.12139 0.00000 0.00000 0.27715 0.00000
|
|
41 14F+1 0.00000 0.00000 0.45404 0.00000 0.08713
|
|
42 14F-1 0.00000 -0.45404 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.50221 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.50221 0.00000 0.02533
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -1.71169 0.00000 0.00000 -0.72202 0.00000
|
|
47 15G 0 0.09257 0.00000 0.00000 -0.00055 0.00000
|
|
48 15G+1 0.00000 0.00000 0.07816 0.00000 -0.00198
|
|
49 15G-1 0.00000 -0.07816 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.02361 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.02361 0.00000 0.00518
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00098 0.00000 0.00000 0.12702 0.00000
|
|
54 15G+4 0.00000 -0.14691 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.14691 0.00000 0.02224
|
|
56 2 Cl 1S 0.05443 0.00000 0.00000 -0.01619 0.00000
|
|
57 2S -0.02173 0.00000 0.00000 0.00144 0.00000
|
|
58 3S 0.53255 0.00000 0.00000 -0.16356 0.00000
|
|
59 4S 2.16651 0.00000 0.00000 -0.64086 0.00000
|
|
60 5S -1.74165 0.00000 0.00000 0.55035 0.00000
|
|
61 6S -3.43653 0.00000 0.00000 0.56395 0.00000
|
|
62 7PX 0.00000 0.00000 0.01854 0.00000 0.00112
|
|
63 7PY 0.00000 -0.01854 0.00000 0.00000 0.00000
|
|
64 7PZ 0.12045 0.00000 0.00000 -0.02734 0.00000
|
|
65 8PX 0.00000 0.00000 -0.00426 0.00000 -0.00014
|
|
66 8PY 0.00000 0.00426 0.00000 0.00000 0.00000
|
|
67 8PZ 0.05826 0.00000 0.00000 -0.05967 0.00000
|
|
68 9PX 0.00000 0.00000 -0.11276 0.00000 -0.00753
|
|
69 9PY 0.00000 0.11276 0.00000 0.00000 0.00000
|
|
70 9PZ -1.20451 0.00000 0.00000 0.39908 0.00000
|
|
71 10PX 0.00000 0.00000 0.23054 0.00000 0.01402
|
|
72 10PY 0.00000 -0.23054 0.00000 0.00000 0.00000
|
|
73 10PZ 3.67557 0.00000 0.00000 -1.01872 0.00000
|
|
74 11PX 0.00000 0.00000 -0.06791 0.00000 0.02706
|
|
75 11PY 0.00000 0.06791 0.00000 0.00000 0.00000
|
|
76 11PZ 0.81551 0.00000 0.00000 -0.17433 0.00000
|
|
77 12D 0 -1.92236 0.00000 0.00000 0.73227 0.00000
|
|
78 12D+1 0.00000 0.00000 -0.18828 0.00000 -0.02374
|
|
79 12D-1 0.00000 0.18828 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 0.09630 0.00000 0.00000 0.00000
|
|
81 12D-2 0.00000 0.00000 -0.09630 0.00000 -0.01070
|
|
82 13D 0 0.45949 0.00000 0.00000 -0.31005 0.00000
|
|
83 13D+1 0.00000 0.00000 0.18549 0.00000 0.01737
|
|
84 13D-1 0.00000 -0.18549 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 -0.01508 0.00000 0.00000 0.00000
|
|
86 13D-2 0.00000 0.00000 0.01508 0.00000 0.04353
|
|
87 14D 0 -0.43424 0.00000 0.00000 0.27703 0.00000
|
|
88 14D+1 0.00000 0.00000 -0.09739 0.00000 -0.00977
|
|
89 14D-1 0.00000 0.09739 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 -0.00334 0.00000 0.00000 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00334 0.00000 -0.04582
|
|
92 15F 0 0.40950 0.00000 0.00000 -0.31329 0.00000
|
|
93 15F+1 0.00000 0.00000 0.01484 0.00000 -0.00551
|
|
94 15F-1 0.00000 -0.01484 0.00000 0.00000 0.00000
|
|
95 15F+2 0.00000 -0.09549 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 0.09549 0.00000 0.01137
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.03106 0.00000 0.00000 -0.01130 0.00000
|
|
99 16F 0 0.23959 0.00000 0.00000 0.16398 0.00000
|
|
100 16F+1 0.00000 0.00000 -0.06069 0.00000 0.01550
|
|
101 16F-1 0.00000 0.06069 0.00000 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00344 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 -0.00344 0.00000 -0.02737
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 -0.06725 0.00000 0.00000 -0.04579 0.00000
|
|
106 17G 0 -0.30617 0.00000 0.00000 -0.07627 0.00000
|
|
107 17G+1 0.00000 0.00000 0.24021 0.00000 -0.00869
|
|
108 17G-1 0.00000 -0.24021 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.14717 0.00000 0.00000 0.00000
|
|
110 17G-2 0.00000 0.00000 0.14717 0.00000 0.03359
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.11142 0.00000 0.00000 -0.51161 0.00000
|
|
113 17G+4 0.00000 0.01566 0.00000 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00000 0.01566 0.00000 0.99640
|
|
115 3 H 1S 0.01768 0.04806 0.00000 -0.04582 0.00000
|
|
116 2S -0.98606 1.13248 0.00000 -0.53076 0.00000
|
|
117 3S -1.34247 11.96738 0.00000 -5.91602 0.00000
|
|
118 4S -0.20047 0.47162 0.00000 -0.47679 0.00000
|
|
119 5PX 0.00000 0.00000 0.03539 0.00000 -0.00448
|
|
120 5PY -0.00794 0.24185 0.00000 -0.11223 0.00000
|
|
121 5PZ 0.09777 -0.01649 0.00000 0.04247 0.00000
|
|
122 6PX 0.00000 0.00000 -0.30918 0.00000 0.04322
|
|
123 6PY 0.32958 -2.59654 0.00000 1.27670 0.00000
|
|
124 6PZ -1.07216 0.23968 0.00000 -0.44991 0.00000
|
|
125 7PX 0.00000 0.00000 -1.16414 0.00000 0.19211
|
|
126 7PY 0.24177 -4.82525 0.00000 2.39481 0.00000
|
|
127 7PZ -0.80632 0.58445 0.00000 -0.73242 0.00000
|
|
128 8D 0 0.05672 0.01839 0.00000 -0.01281 0.00000
|
|
129 8D+1 0.00000 0.00000 -0.01553 0.00000 -0.00143
|
|
130 8D-1 -0.03032 -0.03299 0.00000 -0.02696 0.00000
|
|
131 8D+2 0.01588 0.01150 0.00000 -0.03736 0.00000
|
|
132 8D-2 0.00000 0.00000 -0.05561 0.00000 0.00545
|
|
133 9D 0 -0.67430 -0.97033 0.00000 0.34024 0.00000
|
|
134 9D+1 0.00000 0.00000 0.08766 0.00000 0.05839
|
|
135 9D-1 0.77443 -0.19048 0.00000 0.56712 0.00000
|
|
136 9D+2 0.05410 -1.47927 0.00000 0.90362 0.00000
|
|
137 9D-2 0.00000 0.00000 0.68294 0.00000 -0.12550
|
|
138 10F 0 0.02633 -0.02968 0.00000 0.00212 0.00000
|
|
139 10F+1 0.00000 0.00000 0.01146 0.00000 -0.00193
|
|
140 10F-1 0.03682 0.06777 0.00000 -0.00275 0.00000
|
|
141 10F+2 0.02150 -0.03733 0.00000 0.01640 0.00000
|
|
142 10F-2 0.00000 0.00000 0.03061 0.00000 0.00102
|
|
143 10F+3 0.00000 0.00000 -0.01078 0.00000 -0.00334
|
|
144 10F-3 -0.00727 0.09117 0.00000 -0.00478 0.00000
|
|
145 4 H 1S 0.01768 -0.02403 -0.04162 -0.04582 0.00302
|
|
146 2S -0.98606 -0.56624 -0.98076 -0.53076 0.05966
|
|
147 3S -1.34247 -5.98369 -10.36406 -5.91602 0.69463
|
|
148 4S -0.20047 -0.23581 -0.40843 -0.47679 0.07799
|
|
149 5PX -0.00687 -0.12005 -0.17254 -0.09719 0.00382
|
|
150 5PY 0.00397 0.03392 0.12005 0.05612 -0.00479
|
|
151 5PZ 0.09777 0.00825 0.01428 0.04247 -0.00152
|
|
152 6PX 0.28543 1.25821 1.87011 1.10566 -0.05798
|
|
153 6PY -0.16479 -0.41725 -1.25821 -0.63835 0.05843
|
|
154 6PZ -1.07216 -0.11984 -0.20757 -0.44991 0.04521
|
|
155 7PX 0.20938 2.59348 3.32790 2.07397 -0.11932
|
|
156 7PY -0.12089 -0.33321 -2.59348 -1.19741 0.17981
|
|
157 7PZ -0.80632 -0.29222 -0.50615 -0.73242 0.12627
|
|
158 8D 0 0.05672 -0.00919 -0.01592 -0.01281 -0.00011
|
|
159 8D+1 -0.02626 0.02101 0.02086 -0.02335 -0.00034
|
|
160 8D-1 0.01516 0.00340 -0.02101 0.01348 -0.00063
|
|
161 8D+2 -0.00794 0.04459 -0.01910 0.01868 0.00400
|
|
162 8D-2 0.01375 0.01910 -0.02253 -0.03235 -0.00148
|
|
163 9D 0 -0.67430 0.48516 0.84033 0.34024 0.02117
|
|
164 9D+1 0.67068 0.04452 0.16478 0.49114 -0.03067
|
|
165 9D-1 -0.38722 -0.11337 -0.04452 -0.28356 0.05142
|
|
166 9D+2 -0.02705 -0.88202 -0.34482 -0.45181 -0.05579
|
|
167 9D-2 0.04685 0.34482 1.28018 0.78256 -0.02888
|
|
168 10F 0 0.02633 0.01484 0.02571 0.00212 0.00000
|
|
169 10F+1 0.03189 -0.03431 -0.04796 -0.00238 0.00240
|
|
170 10F-1 -0.01841 0.00834 0.03431 0.00138 -0.00250
|
|
171 10F+2 -0.01075 -0.03229 -0.00291 -0.00820 0.00239
|
|
172 10F-2 0.01862 0.00291 0.03565 0.01420 -0.00312
|
|
173 10F+3 0.00000 -0.00934 0.00539 0.00000 0.00167
|
|
174 10F-3 -0.00727 -0.04559 -0.07896 -0.00478 0.00290
|
|
175 5 H 1S 0.01768 -0.02403 0.04162 -0.04582 -0.00302
|
|
176 2S -0.98606 -0.56624 0.98076 -0.53076 -0.05966
|
|
177 3S -1.34247 -5.98369 10.36406 -5.91602 -0.69463
|
|
178 4S -0.20047 -0.23581 0.40843 -0.47679 -0.07799
|
|
179 5PX 0.00687 0.12005 -0.17254 0.09719 0.00382
|
|
180 5PY 0.00397 0.03392 -0.12005 0.05612 0.00479
|
|
181 5PZ 0.09777 0.00825 -0.01428 0.04247 0.00152
|
|
182 6PX -0.28543 -1.25821 1.87011 -1.10566 -0.05798
|
|
183 6PY -0.16479 -0.41725 1.25821 -0.63835 -0.05843
|
|
184 6PZ -1.07216 -0.11984 0.20757 -0.44991 -0.04521
|
|
185 7PX -0.20938 -2.59348 3.32790 -2.07397 -0.11932
|
|
186 7PY -0.12089 -0.33321 2.59348 -1.19741 -0.17981
|
|
187 7PZ -0.80632 -0.29222 0.50615 -0.73242 -0.12627
|
|
188 8D 0 0.05672 -0.00919 0.01592 -0.01281 0.00011
|
|
189 8D+1 0.02626 -0.02101 0.02086 0.02335 -0.00034
|
|
190 8D-1 0.01516 0.00340 0.02101 0.01348 0.00063
|
|
191 8D+2 -0.00794 0.04459 0.01910 0.01868 -0.00400
|
|
192 8D-2 -0.01375 -0.01910 -0.02253 0.03235 -0.00148
|
|
193 9D 0 -0.67430 0.48516 -0.84033 0.34024 -0.02117
|
|
194 9D+1 -0.67068 -0.04452 0.16478 -0.49114 -0.03067
|
|
195 9D-1 -0.38722 -0.11337 0.04452 -0.28356 -0.05142
|
|
196 9D+2 -0.02705 -0.88202 0.34482 -0.45181 0.05579
|
|
197 9D-2 -0.04685 -0.34482 1.28018 -0.78256 -0.02888
|
|
198 10F 0 0.02633 0.01484 -0.02571 0.00212 0.00000
|
|
199 10F+1 -0.03189 0.03431 -0.04796 0.00238 0.00240
|
|
200 10F-1 -0.01841 0.00834 -0.03431 0.00138 0.00250
|
|
201 10F+2 -0.01075 -0.03229 0.00291 -0.00820 -0.00239
|
|
202 10F-2 -0.01862 -0.00291 0.03565 -0.01420 -0.00312
|
|
203 10F+3 0.00000 0.00934 0.00539 0.00000 0.00167
|
|
204 10F-3 -0.00727 -0.04559 0.07896 -0.00478 -0.00290
|
|
106 107 108 109 110
|
|
(E)--V (E)--V (E)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 3.96400 4.08827 4.08827 4.10118 4.12965
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.04158 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.25571 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 1.59730 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.30507 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.88584 0.00000
|
|
6 6PX 0.00000 -0.07763 0.00000 0.00000 0.00000
|
|
7 6PY 0.00272 0.00000 -0.07763 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.01656 0.00000
|
|
9 7PX 0.00000 -0.45820 0.00000 0.00000 0.00000
|
|
10 7PY -0.02187 0.00000 -0.45820 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.38187 0.00000
|
|
12 8PX 0.00000 -2.65723 0.00000 0.00000 0.00000
|
|
13 8PY 0.98366 0.00000 -2.65723 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.73627 0.00000
|
|
15 9PX 0.00000 -0.73253 0.00000 0.00000 0.00000
|
|
16 9PY 0.23161 0.00000 -0.73253 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.02525 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.04506 0.00000
|
|
19 10D+1 0.00000 -0.03048 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00218 0.00000 -0.03048 0.00000 0.00000
|
|
21 10D+2 0.00156 0.00000 -0.05861 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.05861 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.59645 0.00000
|
|
24 11D+1 0.00000 -0.21187 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.06468 0.00000 -0.21187 0.00000 0.00000
|
|
26 11D+2 0.00765 0.00000 3.06173 0.00000 0.00000
|
|
27 11D-2 0.00000 3.06173 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.25517 0.00000
|
|
29 12D+1 0.00000 -1.21216 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.12352 0.00000 -1.21216 0.00000 0.00000
|
|
31 12D+2 -0.09458 0.00000 2.94001 0.00000 0.00000
|
|
32 12D-2 0.00000 2.94001 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.03593 0.00000
|
|
34 13F+1 0.00000 -0.00616 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00049 0.00000 -0.00616 0.00000 0.00000
|
|
36 13F+2 0.00418 0.00000 -0.00285 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00285 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.02900
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.02646 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.32958 0.00000
|
|
41 14F+1 0.00000 0.81001 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.08713 0.00000 0.81001 0.00000 0.00000
|
|
43 14F+2 -0.02533 0.00000 -0.89722 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.89722 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.72251
|
|
46 14F-3 0.00000 0.00000 0.00000 0.40041 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.10178 0.00000
|
|
48 15G+1 0.00000 -0.06906 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00198 0.00000 -0.06906 0.00000 0.00000
|
|
50 15G+2 -0.00518 0.00000 -0.10968 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.10968 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.07878
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.01662 0.00000
|
|
54 15G+4 0.02224 0.00000 -0.01936 0.00000 0.00000
|
|
55 15G-4 0.00000 0.01936 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 -0.00498 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00384 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 -0.04903 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 -0.18423 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 -0.06695 0.00000
|
|
61 6S 0.00000 0.00000 0.00000 0.45893 0.00000
|
|
62 7PX 0.00000 0.01711 0.00000 0.00000 0.00000
|
|
63 7PY -0.00112 0.00000 0.01711 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 -0.02263 0.00000
|
|
65 8PX 0.00000 -0.00801 0.00000 0.00000 0.00000
|
|
66 8PY 0.00014 0.00000 -0.00801 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00900 0.00000
|
|
68 9PX 0.00000 -0.12323 0.00000 0.00000 0.00000
|
|
69 9PY 0.00753 0.00000 -0.12323 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 0.21577 0.00000
|
|
71 10PX 0.00000 0.38948 0.00000 0.00000 0.00000
|
|
72 10PY -0.01402 0.00000 0.38948 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 -0.56134 0.00000
|
|
74 11PX 0.00000 0.19126 0.00000 0.00000 0.00000
|
|
75 11PY -0.02706 0.00000 0.19126 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 -0.21643 0.00000
|
|
77 12D 0 0.00000 0.00000 0.00000 0.65081 0.00000
|
|
78 12D+1 0.00000 -0.47891 0.00000 0.00000 0.00000
|
|
79 12D-1 0.02374 0.00000 -0.47891 0.00000 0.00000
|
|
80 12D+2 0.01070 0.00000 -0.16186 0.00000 0.00000
|
|
81 12D-2 0.00000 -0.16186 0.00000 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 -0.40090 0.00000
|
|
83 13D+1 0.00000 0.39357 0.00000 0.00000 0.00000
|
|
84 13D-1 -0.01737 0.00000 0.39357 0.00000 0.00000
|
|
85 13D+2 -0.04353 0.00000 0.06354 0.00000 0.00000
|
|
86 13D-2 0.00000 0.06354 0.00000 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.33210 0.00000
|
|
88 14D+1 0.00000 -0.29266 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00977 0.00000 -0.29266 0.00000 0.00000
|
|
90 14D+2 0.04582 0.00000 -0.03397 0.00000 0.00000
|
|
91 14D-2 0.00000 -0.03397 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 -0.17887 0.00000
|
|
93 15F+1 0.00000 -0.02871 0.00000 0.00000 0.00000
|
|
94 15F-1 0.00551 0.00000 -0.02871 0.00000 0.00000
|
|
95 15F+2 -0.01137 0.00000 -0.06122 0.00000 0.00000
|
|
96 15F-2 0.00000 -0.06122 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.09436
|
|
98 15F-3 0.00000 0.00000 0.00000 0.11597 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00000 -0.06210 0.00000
|
|
100 16F+1 0.00000 0.16016 0.00000 0.00000 0.00000
|
|
101 16F-1 -0.01550 0.00000 0.16016 0.00000 0.00000
|
|
102 16F+2 0.02737 0.00000 0.26921 0.00000 0.00000
|
|
103 16F-2 0.00000 0.26921 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 -0.30485
|
|
105 16F-3 0.00000 0.00000 0.00000 -0.35075 0.00000
|
|
106 17G 0 0.00000 0.00000 0.00000 0.09581 0.00000
|
|
107 17G+1 0.00000 -0.04357 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00869 0.00000 -0.04357 0.00000 0.00000
|
|
109 17G+2 -0.03359 0.00000 -0.24028 0.00000 0.00000
|
|
110 17G-2 0.00000 -0.24028 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.89891
|
|
112 17G-3 0.00000 0.00000 0.00000 0.78013 0.00000
|
|
113 17G+4 0.99640 0.00000 -0.02401 0.00000 0.00000
|
|
114 17G-4 0.00000 0.02401 0.00000 0.00000 0.00000
|
|
115 3 H 1S -0.00349 0.00000 -0.00328 -0.01978 0.00000
|
|
116 2S -0.06889 0.00000 1.47151 0.55665 0.00000
|
|
117 3S -0.80209 0.00000 4.11582 -2.37840 0.00000
|
|
118 4S -0.09005 0.00000 0.18528 -0.22849 0.00000
|
|
119 5PX 0.00000 0.10043 0.00000 0.00000 -0.06033
|
|
120 5PY -0.00659 0.00000 0.09732 -0.03319 0.00000
|
|
121 5PZ 0.00175 0.00000 -0.08423 0.00863 0.00000
|
|
122 6PX 0.00000 -1.04243 0.00000 0.00000 0.81180
|
|
123 6PY 0.09172 0.00000 -1.19209 0.29286 0.00000
|
|
124 6PZ -0.05221 0.00000 0.95532 -0.06782 0.00000
|
|
125 7PX 0.00000 -1.67917 0.00000 0.00000 0.38779
|
|
126 7PY 0.22314 0.00000 -0.79120 1.09081 0.00000
|
|
127 7PZ -0.14580 0.00000 1.58307 -0.72695 0.00000
|
|
128 8D 0 0.00013 0.00000 -0.05094 -0.02553 0.00000
|
|
129 8D+1 0.00000 0.01250 0.00000 0.00000 -0.02343
|
|
130 8D-1 -0.00002 0.00000 0.02511 -0.02603 0.00000
|
|
131 8D+2 0.00379 0.00000 -0.02706 -0.03521 0.00000
|
|
132 8D-2 0.00000 -0.10858 0.00000 0.00000 0.00228
|
|
133 9D 0 -0.02444 0.00000 0.35282 0.13325 0.00000
|
|
134 9D+1 0.00000 -0.15012 0.00000 0.00000 0.38560
|
|
135 9D-1 0.06036 0.00000 -0.91884 0.52993 0.00000
|
|
136 9D+2 -0.00333 0.00000 -0.27567 0.43916 0.00000
|
|
137 9D-2 0.00000 1.44756 0.00000 0.00000 -0.47048
|
|
138 10F 0 0.00000 0.00000 -0.04401 -0.02037 0.00000
|
|
139 10F+1 0.00000 0.02376 0.00000 0.00000 -0.04183
|
|
140 10F-1 -0.00385 0.00000 0.00506 0.01011 0.00000
|
|
141 10F+2 0.00450 0.00000 -0.02596 0.02668 0.00000
|
|
142 10F-2 0.00000 0.01718 0.00000 0.00000 -0.00568
|
|
143 10F+3 0.00000 0.02185 0.00000 0.00000 -0.03596
|
|
144 10F-3 -0.00335 0.00000 -0.00396 0.01409 0.00000
|
|
145 4 H 1S 0.00174 -0.00284 0.00164 -0.01978 0.00000
|
|
146 2S 0.03444 1.27436 -0.73575 0.55665 0.00000
|
|
147 3S 0.40105 3.56441 -2.05791 -2.37840 0.00000
|
|
148 4S 0.04503 0.16045 -0.09264 -0.22849 0.00000
|
|
149 5PX 0.00479 0.09810 0.00135 -0.02874 0.03017
|
|
150 5PY 0.00171 0.00135 0.09965 0.01660 0.05225
|
|
151 5PZ -0.00088 -0.07295 0.04212 0.00863 0.00000
|
|
152 6PX -0.05843 -1.15468 0.06480 0.25362 -0.40590
|
|
153 6PY -0.00949 0.06480 -1.07985 -0.14643 -0.70304
|
|
154 6PZ 0.02610 0.82733 -0.47766 -0.06782 0.00000
|
|
155 7PX -0.17981 -1.01319 -0.38450 0.94467 -0.19390
|
|
156 7PY -0.08830 -0.38450 -1.45718 -0.54541 -0.33584
|
|
157 7PZ 0.07290 1.37098 -0.79153 -0.72695 0.00000
|
|
158 8D 0 -0.00006 -0.04412 0.02547 -0.02553 0.00000
|
|
159 8D+1 0.00063 0.02196 -0.00546 -0.02255 0.01172
|
|
160 8D-1 0.00106 -0.00546 0.01565 0.01302 0.02029
|
|
161 8D+2 -0.00314 -0.03530 -0.08820 0.01761 -0.00197
|
|
162 8D-2 -0.00400 -0.04744 -0.03530 -0.03050 -0.00114
|
|
163 9D 0 0.01222 0.30555 -0.17641 0.13325 0.00000
|
|
164 9D+1 -0.05142 -0.72666 0.33287 0.45893 -0.19280
|
|
165 9D-1 -0.02870 0.33287 -0.34230 -0.26496 -0.33394
|
|
166 9D+2 0.09330 0.74618 1.01675 -0.21958 0.40745
|
|
167 9D-2 0.05579 0.15514 0.74618 0.38032 0.23524
|
|
168 10F 0 0.00000 -0.03811 0.02200 -0.02037 0.00000
|
|
169 10F+1 0.00250 0.00973 0.00810 0.00876 0.02092
|
|
170 10F-1 0.00048 0.00810 0.01909 -0.00506 0.03623
|
|
171 10F+2 0.00036 0.01868 0.00640 -0.01334 0.00492
|
|
172 10F-2 -0.00239 -0.01518 0.01868 0.02311 0.00284
|
|
173 10F+3 -0.00290 -0.01093 -0.01892 0.00000 -0.03596
|
|
174 10F-3 0.00168 -0.00343 0.00198 0.01409 0.00000
|
|
175 5 H 1S 0.00174 0.00284 0.00164 -0.01978 0.00000
|
|
176 2S 0.03444 -1.27436 -0.73575 0.55665 0.00000
|
|
177 3S 0.40105 -3.56441 -2.05791 -2.37840 0.00000
|
|
178 4S 0.04503 -0.16045 -0.09264 -0.22849 0.00000
|
|
179 5PX -0.00479 0.09810 -0.00135 0.02874 0.03017
|
|
180 5PY 0.00171 -0.00135 0.09965 0.01660 -0.05225
|
|
181 5PZ -0.00088 0.07295 0.04212 0.00863 0.00000
|
|
182 6PX 0.05843 -1.15468 -0.06480 -0.25362 -0.40590
|
|
183 6PY -0.00949 -0.06480 -1.07985 -0.14643 0.70304
|
|
184 6PZ 0.02610 -0.82733 -0.47766 -0.06782 0.00000
|
|
185 7PX 0.17981 -1.01319 0.38450 -0.94467 -0.19390
|
|
186 7PY -0.08830 0.38450 -1.45718 -0.54541 0.33584
|
|
187 7PZ 0.07290 -1.37098 -0.79153 -0.72695 0.00000
|
|
188 8D 0 -0.00006 0.04412 0.02547 -0.02553 0.00000
|
|
189 8D+1 -0.00063 0.02196 0.00546 0.02255 0.01172
|
|
190 8D-1 0.00106 0.00546 0.01565 0.01302 -0.02029
|
|
191 8D+2 -0.00314 0.03530 -0.08820 0.01761 0.00197
|
|
192 8D-2 0.00400 -0.04744 0.03530 0.03050 -0.00114
|
|
193 9D 0 0.01222 -0.30555 -0.17641 0.13325 0.00000
|
|
194 9D+1 0.05142 -0.72666 -0.33287 -0.45893 -0.19280
|
|
195 9D-1 -0.02870 -0.33287 -0.34230 -0.26496 0.33394
|
|
196 9D+2 0.09330 -0.74618 1.01675 -0.21958 -0.40745
|
|
197 9D-2 -0.05579 0.15514 -0.74618 -0.38032 0.23524
|
|
198 10F 0 0.00000 0.03811 0.02200 -0.02037 0.00000
|
|
199 10F+1 -0.00250 0.00973 -0.00810 -0.00876 0.02092
|
|
200 10F-1 0.00048 -0.00810 0.01909 -0.00506 -0.03623
|
|
201 10F+2 0.00036 -0.01868 0.00640 -0.01334 -0.00492
|
|
202 10F-2 0.00239 -0.01518 -0.01868 -0.02311 0.00284
|
|
203 10F+3 0.00290 -0.01093 0.01892 0.00000 -0.03596
|
|
204 10F-3 0.00168 0.00343 0.00198 0.01409 0.00000
|
|
111 112 113 114 115
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.13635 4.13635 4.16970 4.16970 4.28279
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.02378 -0.03630 0.00000 -0.02447
|
|
7 6PY 0.02378 0.00000 0.00000 -0.03630 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.14359 -0.24000 0.00000 -0.11737
|
|
10 7PY 0.14359 0.00000 0.00000 -0.24000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.71789 -2.21204 0.00000 -0.58653
|
|
13 8PY 1.71789 0.00000 0.00000 -2.21204 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.07355 -0.52824 0.00000 0.25031
|
|
16 9PY -0.07355 0.00000 0.00000 -0.52824 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.04248 -0.00313 0.00000 -0.04892
|
|
20 10D-1 -0.04248 0.00000 0.00000 -0.00313 0.00000
|
|
21 10D+2 0.00502 0.00000 0.00000 -0.02647 0.00000
|
|
22 10D-2 0.00000 0.00502 -0.02647 0.00000 -0.02109
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.26511 0.35866 0.00000 0.39252
|
|
25 11D-1 -0.26511 0.00000 0.00000 0.35866 0.00000
|
|
26 11D+2 -0.49620 0.00000 0.00000 1.00581 0.00000
|
|
27 11D-2 0.00000 -0.49620 1.00581 0.00000 1.21476
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.12441 -0.06808 0.00000 -0.17710
|
|
30 12D-1 -0.12441 0.00000 0.00000 -0.06808 0.00000
|
|
31 12D+2 -0.53760 0.00000 0.00000 0.88178 0.00000
|
|
32 12D-2 0.00000 -0.53760 0.88178 0.00000 1.37470
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.05922 -0.00781 0.00000 0.03593
|
|
35 13F-1 0.05922 0.00000 0.00000 -0.00781 0.00000
|
|
36 13F+2 -0.00003 0.00000 0.00000 -0.00120 0.00000
|
|
37 13F-2 0.00000 -0.00003 -0.00120 0.00000 -0.00228
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.61234 0.15048 0.00000 -0.42259
|
|
42 14F-1 -0.61234 0.00000 0.00000 0.15048 0.00000
|
|
43 14F+2 -0.05786 0.00000 0.00000 -0.49419 0.00000
|
|
44 14F-2 0.00000 -0.05786 -0.49419 0.00000 -1.16888
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.18605 -0.06101 0.00000 0.11183
|
|
49 15G-1 0.18605 0.00000 0.00000 -0.06101 0.00000
|
|
50 15G+2 0.07151 0.00000 0.00000 0.01610 0.00000
|
|
51 15G-2 0.00000 0.07151 0.01610 0.00000 0.09422
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.01576 0.00000 0.00000 -0.01698 0.00000
|
|
55 15G-4 0.00000 -0.01576 0.01698 0.00000 0.00188
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PX 0.00000 0.00511 0.00243 0.00000 0.00559
|
|
63 7PY 0.00511 0.00000 0.00000 0.00243 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.00133 -0.00310 0.00000 -0.02327
|
|
66 8PY 0.00133 0.00000 0.00000 -0.00310 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 -0.05508 -0.02286 0.00000 -0.03668
|
|
69 9PY -0.05508 0.00000 0.00000 -0.02286 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.13474 0.11236 0.00000 0.22792
|
|
72 10PY 0.13474 0.00000 0.00000 0.11236 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.07753 0.05210 0.00000 -0.11952
|
|
75 11PY 0.07753 0.00000 0.00000 0.05210 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D+1 0.00000 -0.53247 -0.00734 0.00000 0.34353
|
|
79 12D-1 -0.53247 0.00000 0.00000 -0.00734 0.00000
|
|
80 12D+2 0.10632 0.00000 0.00000 0.64206 0.00000
|
|
81 12D-2 0.00000 0.10632 0.64206 0.00000 -0.32831
|
|
82 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13D+1 0.00000 0.77708 -0.16698 0.00000 -1.03420
|
|
84 13D-1 0.77708 0.00000 0.00000 -0.16698 0.00000
|
|
85 13D+2 -0.13676 0.00000 0.00000 -1.51971 0.00000
|
|
86 13D-2 0.00000 -0.13676 -1.51971 0.00000 0.77455
|
|
87 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14D+1 0.00000 -0.66953 0.14092 0.00000 0.83944
|
|
89 14D-1 -0.66953 0.00000 0.00000 0.14092 0.00000
|
|
90 14D+2 0.11036 0.00000 0.00000 1.33307 0.00000
|
|
91 14D-2 0.00000 0.11036 1.33307 0.00000 -0.65897
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 -0.15332 0.08336 0.00000 0.08662
|
|
94 15F-1 -0.15332 0.00000 0.00000 0.08336 0.00000
|
|
95 15F+2 0.08598 0.00000 0.00000 0.13409 0.00000
|
|
96 15F-2 0.00000 0.08598 0.13409 0.00000 0.14457
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 0.62049 -0.14753 0.00000 -0.01702
|
|
101 16F-1 0.62049 0.00000 0.00000 -0.14753 0.00000
|
|
102 16F+2 -0.26741 0.00000 0.00000 -0.36220 0.00000
|
|
103 16F-2 0.00000 -0.26741 -0.36220 0.00000 -0.42304
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 17G+1 0.00000 -0.60139 0.13548 0.00000 -0.02474
|
|
108 17G-1 -0.60139 0.00000 0.00000 0.13548 0.00000
|
|
109 17G+2 0.29833 0.00000 0.00000 0.29801 0.00000
|
|
110 17G-2 0.00000 0.29833 0.29801 0.00000 0.49338
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.02710 0.00000 0.00000 -0.01428 0.00000
|
|
114 17G-4 0.00000 -0.02710 0.01428 0.00000 -0.02857
|
|
115 3 H 1S -0.00575 0.00000 0.00000 0.00032 0.00000
|
|
116 2S -0.49631 0.00000 0.00000 0.59209 0.00000
|
|
117 3S -1.56852 0.00000 0.00000 2.63719 0.00000
|
|
118 4S 0.10700 0.00000 0.00000 0.30014 0.00000
|
|
119 5PX 0.00000 0.00205 0.02535 0.00000 0.05392
|
|
120 5PY -0.02172 0.00000 0.00000 0.05542 0.00000
|
|
121 5PZ 0.02586 0.00000 0.00000 -0.00998 0.00000
|
|
122 6PX 0.00000 -0.08742 -0.26568 0.00000 -0.57025
|
|
123 6PY 0.37272 0.00000 0.00000 -0.64945 0.00000
|
|
124 6PZ -0.36211 0.00000 0.00000 0.11992 0.00000
|
|
125 7PX 0.00000 0.09539 -0.30103 0.00000 -1.02286
|
|
126 7PY 0.39319 0.00000 0.00000 -0.86433 0.00000
|
|
127 7PZ -0.42767 0.00000 0.00000 0.62305 0.00000
|
|
128 8D 0 -0.00409 0.00000 0.00000 -0.00805 0.00000
|
|
129 8D+1 0.00000 -0.00659 0.00097 0.00000 -0.00160
|
|
130 8D-1 0.00874 0.00000 0.00000 0.00059 0.00000
|
|
131 8D+2 0.01750 0.00000 0.00000 -0.00701 0.00000
|
|
132 8D-2 0.00000 0.00246 -0.02330 0.00000 -0.04696
|
|
133 9D 0 0.03219 0.00000 0.00000 -0.04408 0.00000
|
|
134 9D+1 0.00000 -0.00832 0.01292 0.00000 -0.01470
|
|
135 9D-1 0.25875 0.00000 0.00000 -0.22152 0.00000
|
|
136 9D+2 -0.01147 0.00000 0.00000 -0.25541 0.00000
|
|
137 9D-2 0.00000 0.01874 0.32478 0.00000 0.75856
|
|
138 10F 0 0.02058 0.00000 0.00000 -0.00745 0.00000
|
|
139 10F+1 0.00000 -0.04111 0.00541 0.00000 -0.07612
|
|
140 10F-1 0.02133 0.00000 0.00000 0.00970 0.00000
|
|
141 10F+2 0.02572 0.00000 0.00000 -0.00702 0.00000
|
|
142 10F-2 0.00000 0.00167 0.00008 0.00000 -0.00453
|
|
143 10F+3 0.00000 0.01102 0.00902 0.00000 0.03259
|
|
144 10F-3 -0.00219 0.00000 0.00000 0.00728 0.00000
|
|
145 4 H 1S 0.00287 -0.00498 0.00027 -0.00016 0.00508
|
|
146 2S 0.24816 -0.42982 0.51277 -0.29605 0.67340
|
|
147 3S 0.78426 -1.35838 2.28387 -1.31860 1.29812
|
|
148 4S -0.05350 0.09267 0.25993 -0.15007 -0.20225
|
|
149 5PX 0.01030 -0.01578 0.04790 -0.01302 0.07239
|
|
150 5PY -0.00389 0.01030 -0.01302 0.03287 -0.01066
|
|
151 5PZ -0.01293 0.02240 -0.00865 0.00499 0.01143
|
|
152 6PX -0.19925 0.25769 -0.55351 0.16618 -0.69463
|
|
153 6PY 0.02761 -0.19925 0.16618 -0.36163 0.07181
|
|
154 6PZ 0.18106 -0.31360 0.10385 -0.05996 -0.19548
|
|
155 7PX -0.12895 0.31874 -0.72351 0.24392 -0.53117
|
|
156 7PY 0.16984 -0.12895 0.24392 -0.44185 -0.28388
|
|
157 7PZ 0.21384 -0.37037 0.53958 -0.31153 0.16599
|
|
158 8D 0 0.00204 -0.00354 -0.00697 0.00402 -0.01542
|
|
159 8D+1 -0.00664 0.00491 0.00068 0.00017 -0.00060
|
|
160 8D-1 -0.00276 -0.00664 0.00017 0.00087 -0.00057
|
|
161 8D+2 0.00622 -0.00652 -0.00705 -0.01923 -0.02162
|
|
162 8D-2 -0.00652 0.01374 -0.01108 -0.00705 -0.00952
|
|
163 9D 0 -0.01609 0.02787 -0.03818 0.02204 -0.00932
|
|
164 9D+1 -0.11565 0.19198 -0.16291 0.10152 0.09457
|
|
165 9D-1 0.05845 -0.11565 0.10152 -0.04569 -0.06309
|
|
166 9D+2 0.01119 0.01308 0.25123 0.17973 0.48308
|
|
167 9D-2 0.01308 -0.00392 -0.11037 0.25123 -0.07816
|
|
168 10F 0 -0.01029 0.01782 -0.00645 0.00372 0.00834
|
|
169 10F+1 -0.02704 0.00572 0.00863 -0.00186 0.01236
|
|
170 10F-1 -0.02550 -0.02704 -0.00186 0.00648 -0.05108
|
|
171 10F+2 0.00768 -0.01041 0.00307 -0.00170 -0.00491
|
|
172 10F-2 -0.01041 0.01970 -0.00524 0.00307 0.00397
|
|
173 10F+3 -0.00955 -0.00551 -0.00451 -0.00782 -0.01629
|
|
174 10F-3 0.00109 -0.00189 0.00631 -0.00364 -0.00016
|
|
175 5 H 1S 0.00287 0.00498 -0.00027 -0.00016 -0.00508
|
|
176 2S 0.24816 0.42982 -0.51277 -0.29605 -0.67340
|
|
177 3S 0.78426 1.35838 -2.28387 -1.31860 -1.29812
|
|
178 4S -0.05350 -0.09267 -0.25993 -0.15007 0.20225
|
|
179 5PX -0.01030 -0.01578 0.04790 0.01302 0.07239
|
|
180 5PY -0.00389 -0.01030 0.01302 0.03287 0.01066
|
|
181 5PZ -0.01293 -0.02240 0.00865 0.00499 -0.01143
|
|
182 6PX 0.19925 0.25769 -0.55351 -0.16618 -0.69463
|
|
183 6PY 0.02761 0.19925 -0.16618 -0.36163 -0.07181
|
|
184 6PZ 0.18106 0.31360 -0.10385 -0.05996 0.19548
|
|
185 7PX 0.12895 0.31874 -0.72351 -0.24392 -0.53117
|
|
186 7PY 0.16984 0.12895 -0.24392 -0.44185 0.28388
|
|
187 7PZ 0.21384 0.37037 -0.53958 -0.31153 -0.16599
|
|
188 8D 0 0.00204 0.00354 0.00697 0.00402 0.01542
|
|
189 8D+1 0.00664 0.00491 0.00068 -0.00017 -0.00060
|
|
190 8D-1 -0.00276 0.00664 -0.00017 0.00087 0.00057
|
|
191 8D+2 0.00622 0.00652 0.00705 -0.01923 0.02162
|
|
192 8D-2 0.00652 0.01374 -0.01108 0.00705 -0.00952
|
|
193 9D 0 -0.01609 -0.02787 0.03818 0.02204 0.00932
|
|
194 9D+1 0.11565 0.19198 -0.16291 -0.10152 0.09457
|
|
195 9D-1 0.05845 0.11565 -0.10152 -0.04569 0.06309
|
|
196 9D+2 0.01119 -0.01308 -0.25123 0.17973 -0.48308
|
|
197 9D-2 -0.01308 -0.00392 -0.11037 -0.25123 -0.07816
|
|
198 10F 0 -0.01029 -0.01782 0.00645 0.00372 -0.00834
|
|
199 10F+1 0.02704 0.00572 0.00863 0.00186 0.01236
|
|
200 10F-1 -0.02550 0.02704 0.00186 0.00648 0.05108
|
|
201 10F+2 0.00768 0.01041 -0.00307 -0.00170 0.00491
|
|
202 10F-2 0.01041 0.01970 -0.00524 -0.00307 0.00397
|
|
203 10F+3 0.00955 -0.00551 -0.00451 0.00782 -0.01629
|
|
204 10F-3 0.00109 0.00189 -0.00631 -0.00364 0.00016
|
|
116 117 118 119 120
|
|
(E)--V (A1)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 4.28279 4.33416 4.34561 4.38148 4.43479
|
|
1 1 C 1S 0.00000 0.01918 0.00000 -0.00725 0.00000
|
|
2 2S 0.00000 -0.09344 0.00000 0.04404 0.00000
|
|
3 3S 0.00000 -1.04993 0.00000 -0.32867 0.00000
|
|
4 4S 0.00000 -0.22644 0.00000 4.36416 0.00000
|
|
5 5S 0.00000 -1.68417 0.00000 2.25603 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.02447 0.00000 0.00000 0.00000 0.11143
|
|
8 6PZ 0.00000 -0.08959 0.00000 -0.02000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.11737 0.00000 0.00000 0.00000 -0.00106
|
|
11 7PZ 0.00000 -0.04610 0.00000 -0.23351 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -0.58653 0.00000 0.00000 0.00000 1.75883
|
|
14 8PZ 0.00000 2.85959 0.00000 0.48949 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.25031 0.00000 0.00000 0.00000 0.34598
|
|
17 9PZ 0.00000 0.34222 0.00000 0.17742 0.00000
|
|
18 10D 0 0.00000 -0.01435 0.00000 0.01622 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.04892 0.00000 0.00000 0.00000 -0.10158
|
|
21 10D+2 -0.02109 0.00000 0.00000 0.00000 0.02667
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.84354 0.00000 -0.65686 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.39252 0.00000 0.00000 0.00000 -0.89370
|
|
26 11D+2 1.21476 0.00000 0.00000 0.00000 -0.65697
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.16837 0.00000 -0.33296 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.17710 0.00000 0.00000 0.00000 -0.82258
|
|
31 12D+2 1.37470 0.00000 0.00000 0.00000 -0.38991
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.03689 0.00000 0.01718 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.03593 0.00000 0.00000 0.00000 0.01197
|
|
36 13F+2 -0.00228 0.00000 0.00000 0.00000 -0.00534
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00296 0.00000 0.00000
|
|
39 13F-3 0.00000 0.02110 0.00000 0.00661 0.00000
|
|
40 14F 0 0.00000 -0.38370 0.00000 -0.18180 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.42259 0.00000 0.00000 0.00000 -0.10918
|
|
43 14F+2 -1.16888 0.00000 0.00000 0.00000 1.03217
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.61822 0.00000 0.00000
|
|
46 14F-3 0.00000 -1.16546 0.00000 -0.38098 0.00000
|
|
47 15G 0 0.00000 0.08174 0.00000 0.06437 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.11183 0.00000 0.00000 0.00000 0.23284
|
|
50 15G+2 0.09422 0.00000 0.00000 0.00000 -0.10093
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
53 15G-3 0.00000 0.03534 0.00000 0.03332 0.00000
|
|
54 15G+4 -0.00188 0.00000 0.00000 0.00000 0.06629
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.02145 0.00000 0.00756 0.00000
|
|
57 2S 0.00000 -0.02496 0.00000 -0.00733 0.00000
|
|
58 3S 0.00000 0.21278 0.00000 0.07652 0.00000
|
|
59 4S 0.00000 0.93963 0.00000 0.35706 0.00000
|
|
60 5S 0.00000 -0.99850 0.00000 -0.36231 0.00000
|
|
61 6S 0.00000 -0.44657 0.00000 -0.55326 0.00000
|
|
62 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 7PY 0.00559 0.00000 0.00000 0.00000 0.00841
|
|
64 7PZ 0.00000 0.04221 0.00000 0.01358 0.00000
|
|
65 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8PY -0.02327 0.00000 0.00000 0.00000 -0.00062
|
|
67 8PZ 0.00000 -0.04023 0.00000 -0.00916 0.00000
|
|
68 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9PY -0.03668 0.00000 0.00000 0.00000 -0.08619
|
|
70 9PZ 0.00000 -0.33093 0.00000 -0.12828 0.00000
|
|
71 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 10PY 0.22792 0.00000 0.00000 0.00000 0.31131
|
|
73 10PZ 0.00000 1.09379 0.00000 0.50396 0.00000
|
|
74 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 11PY -0.11952 0.00000 0.00000 0.00000 -0.20573
|
|
76 11PZ 0.00000 -0.01735 0.00000 0.04802 0.00000
|
|
77 12D 0 0.00000 -0.12974 0.00000 0.04000 0.00000
|
|
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 12D-1 0.34353 0.00000 0.00000 0.00000 0.52803
|
|
80 12D+2 -0.32831 0.00000 0.00000 0.00000 0.17316
|
|
81 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13D 0 0.00000 -0.64079 0.00000 -0.34591 0.00000
|
|
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13D-1 -1.03420 0.00000 0.00000 0.00000 -1.30409
|
|
85 13D+2 0.77455 0.00000 0.00000 0.00000 -0.48887
|
|
86 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14D 0 0.00000 0.55861 0.00000 0.27385 0.00000
|
|
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14D-1 0.83944 0.00000 0.00000 0.00000 1.03355
|
|
90 14D+2 -0.65897 0.00000 0.00000 0.00000 0.39457
|
|
91 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00000 0.33660 0.00000 0.10325 0.00000
|
|
93 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 15F-1 0.08662 0.00000 0.00000 0.00000 -0.16870
|
|
95 15F+2 0.14457 0.00000 0.00000 0.00000 -0.01697
|
|
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 -0.70817 0.00000 0.00000
|
|
98 15F-3 0.00000 0.22535 0.00000 -0.69069 0.00000
|
|
99 16F 0 0.00000 -0.58877 0.00000 -0.20830 0.00000
|
|
100 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 16F-1 -0.01702 0.00000 0.00000 0.00000 0.40136
|
|
102 16F+2 -0.42304 0.00000 0.00000 0.00000 0.21176
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 1.22816 0.00000 0.00000
|
|
105 16F-3 0.00000 -0.35402 0.00000 1.16530 0.00000
|
|
106 17G 0 0.00000 0.57762 0.00000 0.15176 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 17G-1 -0.02474 0.00000 0.00000 0.00000 -0.25106
|
|
109 17G+2 0.49338 0.00000 0.00000 0.00000 -0.33577
|
|
110 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.21832 0.00000 0.00000
|
|
112 17G-3 0.00000 -0.20209 0.00000 0.16873 0.00000
|
|
113 17G+4 0.02857 0.00000 0.00000 0.00000 -0.01504
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 3 H 1S 0.00586 0.00523 0.00000 -0.00252 0.02722
|
|
116 2S 0.77758 -0.73942 0.00000 -0.07331 -1.14536
|
|
117 3S 1.49894 1.37550 0.00000 -1.86150 -1.45195
|
|
118 4S -0.23354 0.27737 0.00000 -0.22273 -0.06442
|
|
119 5PX 0.00000 0.00000 -0.01876 0.00000 0.00000
|
|
120 5PY 0.07855 0.00166 0.00000 -0.01117 -0.06161
|
|
121 5PZ 0.01319 0.03660 0.00000 0.01243 -0.00438
|
|
122 6PX 0.00000 0.00000 0.31330 0.00000 0.00000
|
|
123 6PY -0.73609 0.00096 0.00000 0.24436 0.75048
|
|
124 6PZ -0.22572 -0.61529 0.00000 -0.25111 0.16624
|
|
125 7PX 0.00000 0.00000 0.07710 0.00000 0.00000
|
|
126 7PY -0.36728 -0.79175 0.00000 0.63359 0.45893
|
|
127 7PZ 0.19167 -0.21984 0.00000 -0.71139 0.45753
|
|
128 8D 0 -0.01781 0.04501 0.00000 0.00579 -0.02023
|
|
129 8D+1 0.00000 0.00000 -0.01242 0.00000 0.00000
|
|
130 8D-1 -0.00027 -0.01222 0.00000 -0.01529 0.03388
|
|
131 8D+2 0.00296 0.02098 0.00000 -0.00308 0.01398
|
|
132 8D-2 0.00000 0.00000 0.00336 0.00000 0.00000
|
|
133 9D 0 -0.01076 -0.56638 0.00000 -0.14846 0.47099
|
|
134 9D+1 0.00000 0.00000 0.12083 0.00000 0.00000
|
|
135 9D-1 0.13099 0.29308 0.00000 0.41689 -0.29810
|
|
136 9D+2 -0.35707 -0.16822 0.00000 0.16042 0.18285
|
|
137 9D-2 0.00000 0.00000 -0.13844 0.00000 0.00000
|
|
138 10F 0 0.00963 0.02301 0.00000 0.00129 -0.06039
|
|
139 10F+1 0.00000 0.00000 -0.01255 0.00000 0.00000
|
|
140 10F-1 0.04186 -0.00007 0.00000 -0.00215 0.02904
|
|
141 10F+2 0.00680 0.00187 0.00000 0.01165 -0.00242
|
|
142 10F-2 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 -0.01155 0.00000 0.00000
|
|
144 10F-3 -0.00018 0.00352 0.00000 0.00089 0.01580
|
|
145 4 H 1S -0.00293 0.00523 0.00000 -0.00252 -0.01361
|
|
146 2S -0.38879 -0.73942 0.00000 -0.07331 0.57268
|
|
147 3S -0.74947 1.37550 0.00000 -1.86150 0.72597
|
|
148 4S 0.11677 0.27737 0.00000 -0.22273 0.03221
|
|
149 5PX -0.01066 0.00144 0.00938 -0.00967 0.02303
|
|
150 5PY 0.06008 -0.00083 0.01625 0.00558 -0.02172
|
|
151 5PZ -0.00660 0.03660 0.00000 0.01243 0.00219
|
|
152 6PX 0.07181 0.00083 -0.15665 0.21162 -0.23376
|
|
153 6PY -0.61171 -0.00048 -0.27133 -0.12218 0.34560
|
|
154 6PZ 0.11286 -0.61529 0.00000 -0.25111 -0.08312
|
|
155 7PX -0.28388 -0.68567 -0.03855 0.54871 -0.22695
|
|
156 7PY -0.85896 0.39587 -0.06677 -0.31680 0.06584
|
|
157 7PZ -0.09584 -0.21984 0.00000 -0.71139 -0.22876
|
|
158 8D 0 0.00890 0.04501 0.00000 0.00579 0.01012
|
|
159 8D+1 -0.00057 -0.01058 0.00621 -0.01325 -0.01178
|
|
160 8D-1 -0.00127 0.00611 0.01076 0.00765 0.01347
|
|
161 8D+2 -0.03448 -0.01049 -0.00291 0.00154 0.01544
|
|
162 8D-2 -0.02162 0.01817 -0.00168 -0.00267 0.00084
|
|
163 9D 0 0.00538 -0.56638 0.00000 -0.14846 -0.23550
|
|
164 9D+1 -0.06309 0.25382 -0.06041 0.36103 0.08473
|
|
165 9D-1 0.02172 -0.14654 -0.10464 -0.20844 -0.15135
|
|
166 9D+2 0.47965 0.08411 0.11989 -0.08021 -0.07594
|
|
167 9D-2 0.48308 -0.14568 0.06922 0.13893 -0.14941
|
|
168 10F 0 -0.00482 0.02301 0.00000 0.00129 0.03020
|
|
169 10F+1 -0.05108 -0.00006 0.00627 -0.00187 -0.01731
|
|
170 10F-1 -0.04662 0.00003 0.01086 0.00108 -0.00095
|
|
171 10F+2 -0.00170 -0.00094 -0.00046 -0.00582 -0.00372
|
|
172 10F-2 -0.00491 0.00162 -0.00027 0.01009 -0.00075
|
|
173 10F+3 -0.02822 0.00000 -0.01155 0.00000 -0.01908
|
|
174 10F-3 0.00009 0.00352 0.00000 0.00089 -0.00790
|
|
175 5 H 1S -0.00293 0.00523 0.00000 -0.00252 -0.01361
|
|
176 2S -0.38879 -0.73942 0.00000 -0.07331 0.57268
|
|
177 3S -0.74947 1.37550 0.00000 -1.86150 0.72597
|
|
178 4S 0.11677 0.27737 0.00000 -0.22273 0.03221
|
|
179 5PX 0.01066 -0.00144 0.00938 0.00967 -0.02303
|
|
180 5PY 0.06008 -0.00083 -0.01625 0.00558 -0.02172
|
|
181 5PZ -0.00660 0.03660 0.00000 0.01243 0.00219
|
|
182 6PX -0.07181 -0.00083 -0.15665 -0.21162 0.23376
|
|
183 6PY -0.61171 -0.00048 0.27133 -0.12218 0.34560
|
|
184 6PZ 0.11286 -0.61529 0.00000 -0.25111 -0.08312
|
|
185 7PX 0.28388 0.68567 -0.03855 -0.54871 0.22695
|
|
186 7PY -0.85896 0.39587 0.06677 -0.31680 0.06584
|
|
187 7PZ -0.09584 -0.21984 0.00000 -0.71139 -0.22876
|
|
188 8D 0 0.00890 0.04501 0.00000 0.00579 0.01012
|
|
189 8D+1 0.00057 0.01058 0.00621 0.01325 0.01178
|
|
190 8D-1 -0.00127 0.00611 -0.01076 0.00765 0.01347
|
|
191 8D+2 -0.03448 -0.01049 0.00291 0.00154 0.01544
|
|
192 8D-2 0.02162 -0.01817 -0.00168 0.00267 -0.00084
|
|
193 9D 0 0.00538 -0.56638 0.00000 -0.14846 -0.23550
|
|
194 9D+1 0.06309 -0.25382 -0.06041 -0.36103 -0.08473
|
|
195 9D-1 0.02172 -0.14654 0.10464 -0.20844 -0.15135
|
|
196 9D+2 0.47965 0.08411 -0.11989 -0.08021 -0.07594
|
|
197 9D-2 -0.48308 0.14568 0.06922 -0.13893 0.14941
|
|
198 10F 0 -0.00482 0.02301 0.00000 0.00129 0.03020
|
|
199 10F+1 0.05108 0.00006 0.00627 0.00187 0.01731
|
|
200 10F-1 -0.04662 0.00003 -0.01086 0.00108 -0.00095
|
|
201 10F+2 -0.00170 -0.00094 0.00046 -0.00582 -0.00372
|
|
202 10F-2 0.00491 -0.00162 -0.00027 -0.01009 0.00075
|
|
203 10F+3 0.02822 0.00000 -0.01155 0.00000 0.01908
|
|
204 10F-3 0.00009 0.00352 0.00000 0.00089 -0.00790
|
|
121 122 123 124 125
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 4.43479 4.58225 4.58225 4.65856 4.79984
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.02780 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.06070 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.09352 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 2.38702 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.55588 0.00000
|
|
6 6PX 0.11143 -0.07844 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.07844 0.00000 -0.11136
|
|
8 6PZ 0.00000 0.00000 0.00000 0.16119 0.00000
|
|
9 7PX -0.00106 -0.16165 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.16165 0.00000 -0.19411
|
|
11 7PZ 0.00000 0.00000 0.00000 0.04816 0.00000
|
|
12 8PX 1.75883 -1.00901 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.00901 0.00000 -1.18504
|
|
14 8PZ 0.00000 0.00000 0.00000 1.32341 0.00000
|
|
15 9PX 0.34598 -0.04865 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.04865 0.00000 0.02563
|
|
17 9PZ 0.00000 0.00000 0.00000 0.08342 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.12344 0.00000
|
|
19 10D+1 -0.10158 -0.02219 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02219 0.00000 0.09205
|
|
21 10D+2 0.00000 0.00000 -0.03536 0.00000 -0.03297
|
|
22 10D-2 0.02667 -0.03536 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.23659 0.00000
|
|
24 11D+1 -0.89370 0.41321 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.41321 0.00000 0.52164
|
|
26 11D+2 0.00000 0.00000 0.08778 0.00000 0.09028
|
|
27 11D-2 -0.65697 0.08778 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.00564 0.00000
|
|
29 12D+1 -0.82258 0.12750 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.12750 0.00000 1.82487
|
|
31 12D+2 0.00000 0.00000 -1.03309 0.00000 -0.34984
|
|
32 12D-2 -0.38991 -1.03309 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.04650 0.00000
|
|
34 13F+1 0.01197 0.01971 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.01971 0.00000 -0.08333
|
|
36 13F+2 0.00000 0.00000 -0.02318 0.00000 -0.02192
|
|
37 13F-2 -0.00534 -0.02318 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.02331 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.05138 0.00000
|
|
41 14F+1 -0.10918 -0.48749 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.48749 0.00000 0.59450
|
|
43 14F+2 0.00000 0.00000 -0.52581 0.00000 -0.06668
|
|
44 14F-2 1.03217 -0.52581 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.12977 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.25988 0.00000
|
|
48 15G+1 0.23284 0.03055 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.03055 0.00000 -0.08421
|
|
50 15G+2 0.00000 0.00000 0.05861 0.00000 -0.03550
|
|
51 15G-2 -0.10093 0.05861 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.05465 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.07052 0.00000 -0.15095
|
|
55 15G-4 -0.06629 0.07052 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00441 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00890 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 -0.06692 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 0.93833 0.00000
|
|
61 6S 0.00000 0.00000 0.00000 -2.17936 0.00000
|
|
62 7PX 0.00841 0.00103 0.00000 0.00000 0.00000
|
|
63 7PY 0.00000 0.00000 0.00103 0.00000 -0.03781
|
|
64 7PZ 0.00000 0.00000 0.00000 0.05219 0.00000
|
|
65 8PX -0.00062 0.00021 0.00000 0.00000 0.00000
|
|
66 8PY 0.00000 0.00000 0.00021 0.00000 0.18938
|
|
67 8PZ 0.00000 0.00000 0.00000 -0.21869 0.00000
|
|
68 9PX -0.08619 -0.03321 0.00000 0.00000 0.00000
|
|
69 9PY 0.00000 0.00000 -0.03321 0.00000 0.13917
|
|
70 9PZ 0.00000 0.00000 0.00000 -0.27663 0.00000
|
|
71 10PX 0.31131 0.14072 0.00000 0.00000 0.00000
|
|
72 10PY 0.00000 0.00000 0.14072 0.00000 -0.83627
|
|
73 10PZ 0.00000 0.00000 0.00000 1.16328 0.00000
|
|
74 11PX -0.20573 -0.01463 0.00000 0.00000 0.00000
|
|
75 11PY 0.00000 0.00000 -0.01463 0.00000 -0.41614
|
|
76 11PZ 0.00000 0.00000 0.00000 0.90373 0.00000
|
|
77 12D 0 0.00000 0.00000 0.00000 -1.59594 0.00000
|
|
78 12D+1 0.52803 -0.09826 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 -0.09826 0.00000 1.34690
|
|
80 12D+2 0.00000 0.00000 0.40548 0.00000 0.05913
|
|
81 12D-2 0.17316 0.40548 0.00000 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 0.81844 0.00000
|
|
83 13D+1 -1.30409 -0.11157 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 -0.11157 0.00000 -0.34688
|
|
85 13D+2 0.00000 0.00000 -0.28489 0.00000 0.01463
|
|
86 13D-2 -0.48887 -0.28489 0.00000 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 -0.48784 0.00000
|
|
88 14D+1 1.03355 0.06909 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.06909 0.00000 0.11754
|
|
90 14D+2 0.00000 0.00000 0.16937 0.00000 -0.02127
|
|
91 14D-2 0.39457 0.16937 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 1.23326 0.00000
|
|
93 15F+1 -0.16870 0.21362 0.00000 0.00000 0.00000
|
|
94 15F-1 0.00000 0.00000 0.21362 0.00000 -1.36348
|
|
95 15F+2 0.00000 0.00000 -0.93612 0.00000 -0.12079
|
|
96 15F-2 -0.01697 -0.93612 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 0.02728 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00000 -1.09621 0.00000
|
|
100 16F+1 0.40136 -0.14009 0.00000 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00000 -0.14009 0.00000 1.09370
|
|
102 16F+2 0.00000 0.00000 1.08882 0.00000 0.08986
|
|
103 16F-2 0.21176 1.08882 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 -0.03315 0.00000
|
|
106 17G 0 0.00000 0.00000 0.00000 -0.56001 0.00000
|
|
107 17G+1 -0.25106 -0.12122 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 -0.12122 0.00000 0.67671
|
|
109 17G+2 0.00000 0.00000 0.57714 0.00000 0.09986
|
|
110 17G-2 -0.33577 0.57714 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 -0.03236 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.00115 0.00000 0.00398
|
|
114 17G-4 0.01504 0.00115 0.00000 0.00000 0.00000
|
|
115 3 H 1S 0.00000 0.00000 -0.03638 -0.02530 -0.06115
|
|
116 2S 0.00000 0.00000 -0.00211 -0.06587 0.24040
|
|
117 3S 0.00000 0.00000 0.64335 -0.19154 1.79961
|
|
118 4S 0.00000 0.00000 0.16541 0.05197 0.18918
|
|
119 5PX -0.00842 0.00621 0.00000 0.00000 0.00000
|
|
120 5PY 0.00000 0.00000 0.00885 -0.01258 -0.00021
|
|
121 5PZ 0.00000 0.00000 0.03238 0.03198 0.01104
|
|
122 6PX 0.21064 -0.05383 0.00000 0.00000 0.00000
|
|
123 6PY 0.00000 0.00000 -0.26524 0.08404 -0.17012
|
|
124 6PZ 0.00000 0.00000 -0.44074 -0.18595 -0.00538
|
|
125 7PX -0.06519 0.55623 0.00000 0.00000 0.00000
|
|
126 7PY 0.00000 0.00000 -0.74660 0.06488 -0.99697
|
|
127 7PZ 0.00000 0.00000 0.02947 -0.01558 -0.15307
|
|
128 8D 0 0.00000 0.00000 0.01075 -0.01584 0.04333
|
|
129 8D+1 0.00666 -0.01085 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00000 0.00000 -0.01737 0.00204 -0.03556
|
|
131 8D+2 0.00000 0.00000 0.01052 -0.01251 0.00297
|
|
132 8D-2 0.01593 -0.00196 0.00000 0.00000 0.00000
|
|
133 9D 0 0.00000 0.00000 -0.21044 0.02645 -0.20816
|
|
134 9D+1 -0.10243 0.18548 0.00000 0.00000 0.00000
|
|
135 9D-1 0.00000 0.00000 0.10050 0.10176 -0.06061
|
|
136 9D+2 0.00000 0.00000 -0.31676 0.05836 -0.16351
|
|
137 9D-2 -0.16220 -0.07172 0.00000 0.00000 0.00000
|
|
138 10F 0 0.00000 0.00000 0.00725 -0.01402 -0.03696
|
|
139 10F+1 -0.01094 -0.05610 0.00000 0.00000 0.00000
|
|
140 10F-1 0.00000 0.00000 0.02350 0.03397 -0.07454
|
|
141 10F+2 0.00000 0.00000 0.01382 0.03242 0.03545
|
|
142 10F-2 -0.00415 0.00295 0.00000 0.00000 0.00000
|
|
143 10F+3 0.02203 -0.00899 0.00000 0.00000 0.00000
|
|
144 10F-3 0.00000 0.00000 -0.01675 0.01158 -0.02491
|
|
145 4 H 1S 0.02357 -0.03151 0.01819 -0.02530 0.03057
|
|
146 2S -0.99191 -0.00183 0.00106 -0.06587 -0.12020
|
|
147 3S -1.25743 0.55716 -0.32167 -0.19154 -0.89980
|
|
148 4S -0.05579 0.14325 -0.08271 0.05197 -0.09459
|
|
149 5PX -0.04831 0.00819 -0.00115 -0.01089 -0.00717
|
|
150 5PY 0.02303 -0.00115 0.00687 0.00629 -0.01263
|
|
151 5PZ -0.00379 0.02804 -0.01619 0.03198 -0.00552
|
|
152 6PX 0.61552 -0.21239 0.09154 0.07278 0.13458
|
|
153 6PY -0.23376 0.09154 -0.10669 -0.04202 0.06298
|
|
154 6PZ 0.14397 -0.38169 0.22037 -0.18595 0.00269
|
|
155 7PX 0.32790 -0.42089 0.56414 0.05619 0.67605
|
|
156 7PY -0.22695 0.56414 0.23052 -0.03244 0.17399
|
|
157 7PZ 0.39623 0.02552 -0.01474 -0.01558 0.07653
|
|
158 8D 0 -0.01752 0.00931 -0.00537 -0.01584 -0.02167
|
|
159 8D+1 0.02707 -0.01574 0.00282 0.00177 0.01487
|
|
160 8D-1 -0.01178 0.00282 -0.01248 -0.00102 -0.00980
|
|
161 8D+2 0.00084 -0.00540 0.00116 0.00625 -0.00301
|
|
162 8D-2 0.01447 0.00740 -0.00540 -0.01083 -0.00345
|
|
163 9D 0 0.40789 -0.18225 0.10522 0.02645 0.10408
|
|
164 9D+1 -0.24919 0.12175 0.03680 0.08812 0.02578
|
|
165 9D-1 0.08473 0.03680 0.16424 -0.05088 -0.01596
|
|
166 9D+2 -0.14941 0.10611 -0.13298 -0.02918 -0.21927
|
|
167 9D-2 0.09659 -0.25550 0.10611 0.05054 -0.03219
|
|
168 10F 0 -0.05230 0.00628 -0.00363 -0.01402 0.01848
|
|
169 10F+1 0.01904 0.00360 -0.03447 0.02942 0.03790
|
|
170 10F-1 -0.01731 -0.03447 -0.03620 -0.01698 -0.00890
|
|
171 10F+2 -0.00075 -0.00471 0.00567 -0.01621 -0.00574
|
|
172 10F-2 -0.00285 0.01111 -0.00471 0.02807 -0.02378
|
|
173 10F+3 -0.01102 0.00450 0.00779 0.00000 0.02545
|
|
174 10F-3 0.01368 -0.01451 0.00837 0.01158 0.01245
|
|
175 5 H 1S -0.02357 0.03151 0.01819 -0.02530 0.03057
|
|
176 2S 0.99191 0.00183 0.00106 -0.06587 -0.12020
|
|
177 3S 1.25743 -0.55716 -0.32167 -0.19154 -0.89980
|
|
178 4S 0.05579 -0.14325 -0.08271 0.05197 -0.09459
|
|
179 5PX -0.04831 0.00819 0.00115 0.01089 0.00717
|
|
180 5PY -0.02303 0.00115 0.00687 0.00629 -0.01263
|
|
181 5PZ 0.00379 -0.02804 -0.01619 0.03198 -0.00552
|
|
182 6PX 0.61552 -0.21239 -0.09154 -0.07278 -0.13458
|
|
183 6PY 0.23376 -0.09154 -0.10669 -0.04202 0.06298
|
|
184 6PZ -0.14397 0.38169 0.22037 -0.18595 0.00269
|
|
185 7PX 0.32790 -0.42089 -0.56414 -0.05619 -0.67605
|
|
186 7PY 0.22695 -0.56414 0.23052 -0.03244 0.17399
|
|
187 7PZ -0.39623 -0.02552 -0.01474 -0.01558 0.07653
|
|
188 8D 0 0.01752 -0.00931 -0.00537 -0.01584 -0.02167
|
|
189 8D+1 0.02707 -0.01574 -0.00282 -0.00177 -0.01487
|
|
190 8D-1 0.01178 -0.00282 -0.01248 -0.00102 -0.00980
|
|
191 8D+2 -0.00084 0.00540 0.00116 0.00625 -0.00301
|
|
192 8D-2 0.01447 0.00740 0.00540 0.01083 0.00345
|
|
193 9D 0 -0.40789 0.18225 0.10522 0.02645 0.10408
|
|
194 9D+1 -0.24919 0.12175 -0.03680 -0.08812 -0.02578
|
|
195 9D-1 -0.08473 -0.03680 0.16424 -0.05088 -0.01596
|
|
196 9D+2 0.14941 -0.10611 -0.13298 -0.02918 -0.21927
|
|
197 9D-2 0.09659 -0.25550 -0.10611 -0.05054 0.03219
|
|
198 10F 0 0.05230 -0.00628 -0.00363 -0.01402 0.01848
|
|
199 10F+1 0.01904 0.00360 0.03447 -0.02942 -0.03790
|
|
200 10F-1 0.01731 0.03447 -0.03620 -0.01698 -0.00890
|
|
201 10F+2 0.00075 0.00471 0.00567 -0.01621 -0.00574
|
|
202 10F-2 -0.00285 0.01111 0.00471 -0.02807 0.02378
|
|
203 10F+3 -0.01102 0.00450 -0.00779 0.00000 -0.02545
|
|
204 10F-3 -0.01368 0.01451 0.00837 0.01158 0.01245
|
|
126 127 128 129 130
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 4.79984 4.87903 5.61351 5.61351 5.68601
|
|
1 1 C 1S 0.00000 0.00810 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.10655 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -1.29787 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.70499 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.25067 0.00000 0.00000 0.00000
|
|
6 6PX -0.11136 0.00000 0.10535 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.10535 0.00000
|
|
8 6PZ 0.00000 0.38436 0.00000 0.00000 0.00000
|
|
9 7PX -0.19411 0.00000 -0.21060 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.21060 0.00000
|
|
11 7PZ 0.00000 -0.98023 0.00000 0.00000 0.00000
|
|
12 8PX -1.18504 0.00000 1.22764 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 1.22764 0.00000
|
|
14 8PZ 0.00000 5.25149 0.00000 0.00000 0.00000
|
|
15 9PX 0.02563 0.00000 0.00492 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00492 0.00000
|
|
17 9PZ 0.00000 1.32759 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.17389 0.00000 0.00000 0.00000
|
|
19 10D+1 0.09205 0.00000 -0.21436 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.21436 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.15134 0.00000
|
|
22 10D-2 -0.03297 0.00000 0.15134 0.00000 0.00000
|
|
23 11D 0 0.00000 1.03367 0.00000 0.00000 0.00000
|
|
24 11D+1 0.52164 0.00000 0.01947 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.01947 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.36780 0.00000
|
|
27 11D-2 0.09028 0.00000 0.36780 0.00000 0.00000
|
|
28 12D 0 0.00000 2.22750 0.00000 0.00000 0.00000
|
|
29 12D+1 1.82487 0.00000 -0.29016 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.29016 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.08689 0.00000
|
|
32 12D-2 -0.34984 0.00000 0.08689 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.21517 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.08333 0.00000 0.07113 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.07113 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.12511 0.00000
|
|
37 13F-2 -0.02192 0.00000 0.12511 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.52155
|
|
39 13F-3 0.00000 -0.01892 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.89960 0.00000 0.00000 0.00000
|
|
41 14F+1 0.59450 0.00000 -0.20332 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.20332 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.45958 0.00000
|
|
44 14F-2 -0.06668 0.00000 -0.45958 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.81847
|
|
46 14F-3 0.00000 0.31606 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.03263 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.08421 0.00000 -0.19542 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.19542 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.46205 0.00000
|
|
51 15G-2 -0.03550 0.00000 -0.46205 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.72292
|
|
53 15G-3 0.00000 -0.17722 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.60199 0.00000
|
|
55 15G-4 0.15095 0.00000 -0.60199 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.04065 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 -0.03228 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.43983 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 2.39826 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 -2.57371 0.00000 0.00000 0.00000
|
|
61 6S 0.00000 -4.58210 0.00000 0.00000 0.00000
|
|
62 7PX -0.03781 0.00000 0.00260 0.00000 0.00000
|
|
63 7PY 0.00000 0.00000 0.00000 0.00260 0.00000
|
|
64 7PZ 0.00000 0.07341 0.00000 0.00000 0.00000
|
|
65 8PX 0.18938 0.00000 0.26146 0.00000 0.00000
|
|
66 8PY 0.00000 0.00000 0.00000 0.26146 0.00000
|
|
67 8PZ 0.00000 -0.10067 0.00000 0.00000 0.00000
|
|
68 9PX 0.13917 0.00000 -0.32109 0.00000 0.00000
|
|
69 9PY 0.00000 0.00000 0.00000 -0.32109 0.00000
|
|
70 9PZ 0.00000 -0.99916 0.00000 0.00000 0.00000
|
|
71 10PX -0.83627 0.00000 0.20201 0.00000 0.00000
|
|
72 10PY 0.00000 0.00000 0.00000 0.20201 0.00000
|
|
73 10PZ 0.00000 4.99022 0.00000 0.00000 0.00000
|
|
74 11PX -0.41614 0.00000 -0.00651 0.00000 0.00000
|
|
75 11PY 0.00000 0.00000 0.00000 -0.00651 0.00000
|
|
76 11PZ 0.00000 0.91137 0.00000 0.00000 0.00000
|
|
77 12D 0 0.00000 -1.67349 0.00000 0.00000 0.00000
|
|
78 12D+1 1.34690 0.00000 -0.01923 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 -0.01923 0.00000
|
|
80 12D+2 0.00000 0.00000 0.00000 0.04331 0.00000
|
|
81 12D-2 0.05913 0.00000 0.04331 0.00000 0.00000
|
|
82 13D 0 0.00000 -1.70993 0.00000 0.00000 0.00000
|
|
83 13D+1 -0.34688 0.00000 -0.08492 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 -0.08492 0.00000
|
|
85 13D+2 0.00000 0.00000 0.00000 0.07319 0.00000
|
|
86 13D-2 0.01463 0.00000 0.07319 0.00000 0.00000
|
|
87 14D 0 0.00000 1.10984 0.00000 0.00000 0.00000
|
|
88 14D+1 0.11754 0.00000 0.04286 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.04286 0.00000
|
|
90 14D+2 0.00000 0.00000 0.00000 -0.06327 0.00000
|
|
91 14D-2 -0.02127 0.00000 -0.06327 0.00000 0.00000
|
|
92 15F 0 0.00000 1.10047 0.00000 0.00000 0.00000
|
|
93 15F+1 -1.36348 0.00000 -0.02155 0.00000 0.00000
|
|
94 15F-1 0.00000 0.00000 0.00000 -0.02155 0.00000
|
|
95 15F+2 0.00000 0.00000 0.00000 -0.19503 0.00000
|
|
96 15F-2 -0.12079 0.00000 -0.19503 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 -0.07556
|
|
98 15F-3 0.00000 0.01735 0.00000 0.00000 0.00000
|
|
99 16F 0 0.00000 -0.15942 0.00000 0.00000 0.00000
|
|
100 16F+1 1.09370 0.00000 0.09670 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00000 0.00000 0.09670 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00000 0.07776 0.00000
|
|
103 16F-2 0.08986 0.00000 0.07776 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.04772
|
|
105 16F-3 0.00000 -0.02405 0.00000 0.00000 0.00000
|
|
106 17G 0 0.00000 -0.55247 0.00000 0.00000 0.00000
|
|
107 17G+1 0.67671 0.00000 -0.05384 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 -0.05384 0.00000
|
|
109 17G+2 0.00000 0.00000 0.00000 0.25791 0.00000
|
|
110 17G-2 0.09986 0.00000 0.25791 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.08090
|
|
112 17G-3 0.00000 -0.00760 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00000 -0.00125 0.00000
|
|
114 17G-4 -0.00398 0.00000 0.00125 0.00000 0.00000
|
|
115 3 H 1S 0.00000 -0.00990 0.00000 0.04122 0.00000
|
|
116 2S 0.00000 0.24360 0.00000 -0.05888 0.00000
|
|
117 3S 0.00000 0.82616 0.00000 -0.47837 0.00000
|
|
118 4S 0.00000 0.03721 0.00000 0.00154 0.00000
|
|
119 5PX -0.01676 0.00000 0.07979 0.00000 0.01635
|
|
120 5PY 0.00000 0.03113 0.00000 -0.00229 0.00000
|
|
121 5PZ 0.00000 -0.02730 0.00000 -0.06663 0.00000
|
|
122 6PX 0.14068 0.00000 -0.52384 0.00000 0.71353
|
|
123 6PY 0.00000 -0.12816 0.00000 -0.05487 0.00000
|
|
124 6PZ 0.00000 0.14900 0.00000 0.01415 0.00000
|
|
125 7PX 0.56431 0.00000 -0.31015 0.00000 0.48651
|
|
126 7PY 0.00000 -0.23910 0.00000 0.12969 0.00000
|
|
127 7PZ 0.00000 0.04109 0.00000 -0.10144 0.00000
|
|
128 8D 0 0.00000 -0.01045 0.00000 0.03846 0.00000
|
|
129 8D+1 -0.00122 0.00000 0.07323 0.00000 0.09297
|
|
130 8D-1 0.00000 0.02624 0.00000 0.09050 0.00000
|
|
131 8D+2 0.00000 -0.00424 0.00000 -0.04205 0.00000
|
|
132 8D-2 -0.00500 0.00000 0.00136 0.00000 -0.09894
|
|
133 9D 0 0.00000 -0.01404 0.00000 -0.16070 0.00000
|
|
134 9D+1 -0.00107 0.00000 -0.19482 0.00000 0.19542
|
|
135 9D-1 0.00000 -0.06760 0.00000 -0.07588 0.00000
|
|
136 9D+2 0.00000 -0.04287 0.00000 0.00972 0.00000
|
|
137 9D-2 -0.23785 0.00000 0.35612 0.00000 -0.43826
|
|
138 10F 0 0.00000 0.10780 0.00000 0.20472 0.00000
|
|
139 10F+1 0.01298 0.00000 0.04862 0.00000 -0.01823
|
|
140 10F-1 0.00000 0.02952 0.00000 -0.01649 0.00000
|
|
141 10F+2 0.00000 0.02455 0.00000 0.03888 0.00000
|
|
142 10F-2 -0.01947 0.00000 -0.11996 0.00000 -0.26801
|
|
143 10F+3 -0.02939 0.00000 0.16898 0.00000 -0.28200
|
|
144 10F-3 0.00000 -0.00607 0.00000 0.15199 0.00000
|
|
145 4 H 1S -0.05296 -0.00990 0.03570 -0.02061 0.00000
|
|
146 2S 0.20819 0.24360 -0.05099 0.02944 0.00000
|
|
147 3S 1.55851 0.82616 -0.41428 0.23919 0.00000
|
|
148 4S 0.16383 0.03721 0.00133 -0.00077 0.00000
|
|
149 5PX -0.00435 0.02696 0.01823 0.03554 -0.00817
|
|
150 5PY -0.00717 -0.01557 0.03554 0.05927 -0.01416
|
|
151 5PZ 0.00956 -0.02730 -0.05771 0.03332 0.00000
|
|
152 6PX -0.09242 -0.11099 -0.17211 -0.20307 -0.35676
|
|
153 6PY 0.13458 0.06408 -0.20307 -0.40660 -0.61793
|
|
154 6PZ -0.00466 0.14900 0.01225 -0.00707 0.00000
|
|
155 7PX -0.60665 -0.20706 0.01973 -0.19046 -0.24326
|
|
156 7PY 0.67605 0.11955 -0.19046 -0.20019 -0.42133
|
|
157 7PZ -0.13256 0.04109 -0.08785 0.05072 0.00000
|
|
158 8D 0 0.03753 -0.01045 0.03331 -0.01923 0.00000
|
|
159 8D+1 -0.02697 0.02272 0.08618 -0.00748 -0.04649
|
|
160 8D-1 0.01487 -0.01312 -0.00748 0.07754 -0.08051
|
|
161 8D+2 -0.00345 0.00212 0.01880 -0.00950 0.08569
|
|
162 8D-2 0.00098 -0.00368 -0.03120 0.01880 0.04947
|
|
163 9D 0 -0.18027 -0.01404 -0.13917 0.08035 0.00000
|
|
164 9D+1 -0.04573 -0.05854 -0.10561 -0.05150 -0.09771
|
|
165 9D-1 0.02578 0.03380 -0.05150 -0.16508 -0.16924
|
|
166 9D+2 -0.03219 0.02144 0.15000 0.26952 0.37955
|
|
167 9D-2 -0.18209 -0.03713 0.09632 0.15000 0.21913
|
|
168 10F 0 -0.03201 0.10780 0.17729 -0.10236 0.00000
|
|
169 10F+1 -0.05266 0.02556 -0.00021 0.02819 0.00912
|
|
170 10F-1 0.03790 -0.01476 0.02819 0.03234 0.01579
|
|
171 10F+2 -0.02378 -0.01227 -0.06878 -0.08025 0.23210
|
|
172 10F-2 0.02172 0.02126 -0.00083 -0.06878 0.13400
|
|
173 10F+3 0.01469 0.00000 -0.08449 -0.14634 -0.28200
|
|
174 10F-3 -0.02157 -0.00607 0.13163 -0.07600 0.00000
|
|
175 5 H 1S 0.05296 -0.00990 -0.03570 -0.02061 0.00000
|
|
176 2S -0.20819 0.24360 0.05099 0.02944 0.00000
|
|
177 3S -1.55851 0.82616 0.41428 0.23919 0.00000
|
|
178 4S -0.16383 0.03721 -0.00133 -0.00077 0.00000
|
|
179 5PX -0.00435 -0.02696 0.01823 -0.03554 -0.00817
|
|
180 5PY 0.00717 -0.01557 -0.03554 0.05927 0.01416
|
|
181 5PZ -0.00956 -0.02730 0.05771 0.03332 0.00000
|
|
182 6PX -0.09242 0.11099 -0.17211 0.20307 -0.35676
|
|
183 6PY -0.13458 0.06408 0.20307 -0.40660 0.61793
|
|
184 6PZ 0.00466 0.14900 -0.01225 -0.00707 0.00000
|
|
185 7PX -0.60665 0.20706 0.01973 0.19046 -0.24326
|
|
186 7PY -0.67605 0.11955 0.19046 -0.20019 0.42133
|
|
187 7PZ 0.13256 0.04109 0.08785 0.05072 0.00000
|
|
188 8D 0 -0.03753 -0.01045 -0.03331 -0.01923 0.00000
|
|
189 8D+1 -0.02697 -0.02272 0.08618 0.00748 -0.04649
|
|
190 8D-1 -0.01487 -0.01312 0.00748 0.07754 0.08051
|
|
191 8D+2 0.00345 0.00212 -0.01880 -0.00950 -0.08569
|
|
192 8D-2 0.00098 0.00368 -0.03120 -0.01880 0.04947
|
|
193 9D 0 0.18027 -0.01404 0.13917 0.08035 0.00000
|
|
194 9D+1 -0.04573 0.05854 -0.10561 0.05150 -0.09771
|
|
195 9D-1 -0.02578 0.03380 0.05150 -0.16508 0.16924
|
|
196 9D+2 0.03219 0.02144 -0.15000 0.26952 -0.37955
|
|
197 9D-2 -0.18209 0.03713 0.09632 -0.15000 0.21913
|
|
198 10F 0 0.03201 0.10780 -0.17729 -0.10236 0.00000
|
|
199 10F+1 -0.05266 -0.02556 -0.00021 -0.02819 0.00912
|
|
200 10F-1 -0.03790 -0.01476 -0.02819 0.03234 -0.01579
|
|
201 10F+2 0.02378 -0.01227 0.06878 -0.08025 -0.23210
|
|
202 10F-2 0.02172 -0.02126 -0.00083 0.06878 0.13400
|
|
203 10F+3 0.01469 0.00000 -0.08449 0.14634 -0.28200
|
|
204 10F-3 0.02157 -0.00607 -0.13163 -0.07600 0.00000
|
|
131 132 133 134 135
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.75861 5.75861 5.78237 6.05023 6.05023
|
|
1 1 C 1S 0.00000 0.00000 -0.00228 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.08568 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.21095 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.99492 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.19326 0.00000 0.00000
|
|
6 6PX 0.00000 0.40916 0.00000 0.00000 -0.07744
|
|
7 6PY 0.40916 0.00000 0.00000 -0.07744 0.00000
|
|
8 6PZ 0.00000 0.00000 0.60419 0.00000 0.00000
|
|
9 7PX 0.00000 -1.06231 0.00000 0.00000 0.11070
|
|
10 7PY -1.06231 0.00000 0.00000 0.11070 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.92171 0.00000 0.00000
|
|
12 8PX 0.00000 5.10918 0.00000 0.00000 -1.38107
|
|
13 8PY 5.10918 0.00000 0.00000 -1.38107 0.00000
|
|
14 8PZ 0.00000 0.00000 3.61340 0.00000 0.00000
|
|
15 9PX 0.00000 1.02733 0.00000 0.00000 -0.21923
|
|
16 9PY 1.02733 0.00000 0.00000 -0.21923 0.00000
|
|
17 9PZ 0.00000 0.00000 0.73998 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.14952 0.00000 0.00000
|
|
19 10D+1 0.00000 0.05216 0.00000 0.00000 -0.13709
|
|
20 10D-1 0.05216 0.00000 0.00000 -0.13709 0.00000
|
|
21 10D+2 -0.13265 0.00000 0.00000 0.02047 0.00000
|
|
22 10D-2 0.00000 -0.13265 0.00000 0.00000 0.02047
|
|
23 11D 0 0.00000 0.00000 -1.18988 0.00000 0.00000
|
|
24 11D+1 0.00000 0.36997 0.00000 0.00000 0.55436
|
|
25 11D-1 0.36997 0.00000 0.00000 0.55436 0.00000
|
|
26 11D+2 0.52681 0.00000 0.00000 -0.03752 0.00000
|
|
27 11D-2 0.00000 0.52681 0.00000 0.00000 -0.03752
|
|
28 12D 0 0.00000 0.00000 0.21017 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.28153 0.00000 0.00000 0.39732
|
|
30 12D-1 -0.28153 0.00000 0.00000 0.39732 0.00000
|
|
31 12D+2 -1.18746 0.00000 0.00000 0.02377 0.00000
|
|
32 12D-2 0.00000 -1.18746 0.00000 0.00000 0.02377
|
|
33 13F 0 0.00000 0.00000 0.44994 0.00000 0.00000
|
|
34 13F+1 0.00000 0.17054 0.00000 0.00000 0.46391
|
|
35 13F-1 0.17054 0.00000 0.00000 0.46391 0.00000
|
|
36 13F+2 0.31022 0.00000 0.00000 0.13932 0.00000
|
|
37 13F-2 0.00000 0.31022 0.00000 0.00000 0.13932
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.24010 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -1.18868 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.80263 0.00000 0.00000 -0.04011
|
|
42 14F-1 -0.80263 0.00000 0.00000 -0.04011 0.00000
|
|
43 14F+2 -0.88843 0.00000 0.00000 -0.05084 0.00000
|
|
44 14F-2 0.00000 -0.88843 0.00000 0.00000 -0.05084
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.60634 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.55796 0.00000 0.00000
|
|
48 15G+1 0.00000 0.27083 0.00000 0.00000 0.07087
|
|
49 15G-1 0.27083 0.00000 0.00000 0.07087 0.00000
|
|
50 15G+2 0.64401 0.00000 0.00000 0.06484 0.00000
|
|
51 15G-2 0.00000 0.64401 0.00000 0.00000 0.06484
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.68450 0.00000 0.00000
|
|
54 15G+4 0.58126 0.00000 0.00000 -0.18764 0.00000
|
|
55 15G-4 0.00000 -0.58126 0.00000 0.00000 0.18764
|
|
56 2 Cl 1S 0.00000 0.00000 0.00224 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00493 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.02560 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.06577 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -0.01130 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 -0.94359 0.00000 0.00000
|
|
62 7PX 0.00000 -0.00213 0.00000 0.00000 -0.04712
|
|
63 7PY -0.00213 0.00000 0.00000 -0.04712 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00706 0.00000 0.00000
|
|
65 8PX 0.00000 0.56161 0.00000 0.00000 -1.18745
|
|
66 8PY 0.56161 0.00000 0.00000 -1.18745 0.00000
|
|
67 8PZ 0.00000 0.00000 0.06522 0.00000 0.00000
|
|
68 9PX 0.00000 -0.56524 0.00000 0.00000 1.61585
|
|
69 9PY -0.56524 0.00000 0.00000 1.61585 0.00000
|
|
70 9PZ 0.00000 0.00000 -0.14114 0.00000 0.00000
|
|
71 10PX 0.00000 0.07880 0.00000 0.00000 -0.97199
|
|
72 10PY 0.07880 0.00000 0.00000 -0.97199 0.00000
|
|
73 10PZ 0.00000 0.00000 0.34870 0.00000 0.00000
|
|
74 11PX 0.00000 -0.28429 0.00000 0.00000 0.27741
|
|
75 11PY -0.28429 0.00000 0.00000 0.27741 0.00000
|
|
76 11PZ 0.00000 0.00000 0.14631 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 0.16121 0.00000 0.00000
|
|
78 12D+1 0.00000 0.36955 0.00000 0.00000 0.09584
|
|
79 12D-1 0.36955 0.00000 0.00000 0.09584 0.00000
|
|
80 12D+2 0.16207 0.00000 0.00000 0.02389 0.00000
|
|
81 12D-2 0.00000 0.16207 0.00000 0.00000 0.02389
|
|
82 13D 0 0.00000 0.00000 0.06237 0.00000 0.00000
|
|
83 13D+1 0.00000 -0.03904 0.00000 0.00000 0.11281
|
|
84 13D-1 -0.03904 0.00000 0.00000 0.11281 0.00000
|
|
85 13D+2 -0.03370 0.00000 0.00000 -0.02269 0.00000
|
|
86 13D-2 0.00000 -0.03370 0.00000 0.00000 -0.02269
|
|
87 14D 0 0.00000 0.00000 -0.05097 0.00000 0.00000
|
|
88 14D+1 0.00000 -0.04912 0.00000 0.00000 -0.10890
|
|
89 14D-1 -0.04912 0.00000 0.00000 -0.10890 0.00000
|
|
90 14D+2 0.01417 0.00000 0.00000 0.01322 0.00000
|
|
91 14D-2 0.00000 0.01417 0.00000 0.00000 0.01322
|
|
92 15F 0 0.00000 0.00000 -0.47785 0.00000 0.00000
|
|
93 15F+1 0.00000 -0.31028 0.00000 0.00000 -0.21461
|
|
94 15F-1 -0.31028 0.00000 0.00000 -0.21461 0.00000
|
|
95 15F+2 -0.20899 0.00000 0.00000 -0.02281 0.00000
|
|
96 15F-2 0.00000 -0.20899 0.00000 0.00000 -0.02281
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 -0.01198 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.21194 0.00000 0.00000
|
|
100 16F+1 0.00000 0.14856 0.00000 0.00000 0.07328
|
|
101 16F-1 0.14856 0.00000 0.00000 0.07328 0.00000
|
|
102 16F+2 0.11078 0.00000 0.00000 0.01887 0.00000
|
|
103 16F-2 0.00000 0.11078 0.00000 0.00000 0.01887
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.02327 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 0.29915 0.00000 0.00000
|
|
107 17G+1 0.00000 0.20674 0.00000 0.00000 0.24280
|
|
108 17G-1 0.20674 0.00000 0.00000 0.24280 0.00000
|
|
109 17G+2 0.02151 0.00000 0.00000 -0.00720 0.00000
|
|
110 17G-2 0.00000 0.02151 0.00000 0.00000 -0.00720
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 -0.05101 0.00000 0.00000
|
|
113 17G+4 0.01103 0.00000 0.00000 0.00032 0.00000
|
|
114 17G-4 0.00000 -0.01103 0.00000 0.00000 -0.00032
|
|
115 3 H 1S 0.17699 0.00000 -0.10257 -0.01559 0.00000
|
|
116 2S -0.58069 0.00000 0.43134 0.21769 0.00000
|
|
117 3S -3.21944 0.00000 0.69558 1.12641 0.00000
|
|
118 4S -0.47919 0.00000 0.11472 0.04405 0.00000
|
|
119 5PX 0.00000 -0.01044 0.00000 0.00000 -0.02761
|
|
120 5PY 0.04575 0.00000 -0.04589 0.00364 0.00000
|
|
121 5PZ -0.01561 0.00000 0.03120 -0.06521 0.00000
|
|
122 6PX 0.00000 -0.56494 0.00000 0.00000 0.18240
|
|
123 6PY -0.23221 0.00000 -0.18368 -0.16807 0.00000
|
|
124 6PZ -0.71204 0.00000 -0.62901 0.10532 0.00000
|
|
125 7PX 0.00000 -0.55727 0.00000 0.00000 0.28580
|
|
126 7PY 0.66239 0.00000 -0.50527 -0.41774 0.00000
|
|
127 7PZ -0.84619 0.00000 -0.71968 -0.03897 0.00000
|
|
128 8D 0 -0.02167 0.00000 -0.09195 -0.03975 0.00000
|
|
129 8D+1 0.00000 -0.02246 0.00000 0.00000 -0.03918
|
|
130 8D-1 0.09270 0.00000 0.01354 0.08580 0.00000
|
|
131 8D+2 0.03596 0.00000 -0.03174 -0.06718 0.00000
|
|
132 8D-2 0.00000 0.08384 0.00000 0.00000 0.01136
|
|
133 9D 0 -0.35285 0.00000 -0.47627 0.03090 0.00000
|
|
134 9D+1 0.00000 -0.01626 0.00000 0.00000 0.06245
|
|
135 9D-1 0.35623 0.00000 0.56343 -0.01797 0.00000
|
|
136 9D+2 -0.39028 0.00000 0.01075 -0.04054 0.00000
|
|
137 9D-2 0.00000 0.62848 0.00000 0.00000 -0.23709
|
|
138 10F 0 0.18846 0.00000 0.04400 -0.08557 0.00000
|
|
139 10F+1 0.00000 0.06105 0.00000 0.00000 -0.25041
|
|
140 10F-1 0.34772 0.00000 0.28270 0.07478 0.00000
|
|
141 10F+2 -0.04172 0.00000 0.20507 0.33327 0.00000
|
|
142 10F-2 0.00000 0.19253 0.00000 0.00000 -0.03124
|
|
143 10F+3 0.00000 0.21951 0.00000 0.00000 0.10373
|
|
144 10F-3 0.05852 0.00000 0.00285 0.23075 0.00000
|
|
145 4 H 1S -0.08849 0.15328 -0.10257 0.00780 -0.01350
|
|
146 2S 0.29034 -0.50289 0.43134 -0.10885 0.18853
|
|
147 3S 1.60972 -2.78811 0.69558 -0.56320 0.97550
|
|
148 4S 0.23959 -0.41499 0.11472 -0.02202 0.03815
|
|
149 5PX -0.02433 0.03170 -0.03974 -0.01353 -0.00417
|
|
150 5PY 0.00361 -0.02433 0.02295 -0.01980 -0.01353
|
|
151 5PZ 0.00781 -0.01352 0.03120 0.03261 -0.05647
|
|
152 6PX -0.14407 -0.31539 -0.15907 0.15176 -0.08045
|
|
153 6PY -0.48176 -0.14407 0.09184 0.09478 0.15176
|
|
154 6PZ 0.35602 -0.61664 -0.62901 -0.05266 0.09121
|
|
155 7PX -0.52813 0.35748 -0.43758 0.30464 -0.24185
|
|
156 7PY -0.25235 -0.52813 0.25264 0.10991 0.30464
|
|
157 7PZ 0.42309 -0.73282 -0.71968 0.01949 -0.03375
|
|
158 8D 0 0.01083 -0.01876 -0.09195 0.01988 -0.03443
|
|
159 8D+1 -0.04987 0.06391 0.01173 -0.05412 0.05455
|
|
160 8D-1 0.00633 -0.04987 -0.00677 -0.00794 -0.05412
|
|
161 8D+2 0.07187 0.02073 0.01587 -0.00828 0.03401
|
|
162 8D-2 0.02073 0.04793 -0.02748 0.03401 -0.04755
|
|
163 9D 0 0.17642 -0.30557 -0.47627 -0.01545 0.02676
|
|
164 9D+1 -0.16129 0.26311 0.48795 0.03482 0.00214
|
|
165 9D-1 0.07686 -0.16129 -0.28172 0.04234 0.03482
|
|
166 9D+2 0.37379 0.44114 -0.00538 -0.18795 -0.08511
|
|
167 9D-2 0.44114 -0.13559 0.00931 -0.08511 -0.08968
|
|
168 10F 0 -0.09423 0.16321 0.04400 0.04278 -0.07410
|
|
169 10F+1 -0.12413 0.27605 0.24483 -0.14081 -0.00652
|
|
170 10F-1 0.13272 -0.12413 -0.14135 -0.16911 -0.14081
|
|
171 10F+2 0.13397 0.10144 -0.10253 0.05989 -0.15783
|
|
172 10F-2 0.10144 0.01684 0.17759 -0.15783 0.24214
|
|
173 10F+3 -0.19010 -0.10975 0.00000 -0.08983 -0.05186
|
|
174 10F-3 -0.02926 0.05068 0.00285 -0.11538 0.19984
|
|
175 5 H 1S -0.08849 -0.15328 -0.10257 0.00780 0.01350
|
|
176 2S 0.29034 0.50289 0.43134 -0.10885 -0.18853
|
|
177 3S 1.60972 2.78811 0.69558 -0.56320 -0.97550
|
|
178 4S 0.23959 0.41499 0.11472 -0.02202 -0.03815
|
|
179 5PX 0.02433 0.03170 0.03974 0.01353 -0.00417
|
|
180 5PY 0.00361 0.02433 0.02295 -0.01980 0.01353
|
|
181 5PZ 0.00781 0.01352 0.03120 0.03261 0.05647
|
|
182 6PX 0.14407 -0.31539 0.15907 -0.15176 -0.08045
|
|
183 6PY -0.48176 0.14407 0.09184 0.09478 -0.15176
|
|
184 6PZ 0.35602 0.61664 -0.62901 -0.05266 -0.09121
|
|
185 7PX 0.52813 0.35748 0.43758 -0.30464 -0.24185
|
|
186 7PY -0.25235 0.52813 0.25264 0.10991 -0.30464
|
|
187 7PZ 0.42309 0.73282 -0.71968 0.01949 0.03375
|
|
188 8D 0 0.01083 0.01876 -0.09195 0.01988 0.03443
|
|
189 8D+1 0.04987 0.06391 -0.01173 0.05412 0.05455
|
|
190 8D-1 0.00633 0.04987 -0.00677 -0.00794 0.05412
|
|
191 8D+2 0.07187 -0.02073 0.01587 -0.00828 -0.03401
|
|
192 8D-2 -0.02073 0.04793 0.02748 -0.03401 -0.04755
|
|
193 9D 0 0.17642 0.30557 -0.47627 -0.01545 -0.02676
|
|
194 9D+1 0.16129 0.26311 -0.48795 -0.03482 0.00214
|
|
195 9D-1 0.07686 0.16129 -0.28172 0.04234 -0.03482
|
|
196 9D+2 0.37379 -0.44114 -0.00538 -0.18795 0.08511
|
|
197 9D-2 -0.44114 -0.13559 -0.00931 0.08511 -0.08968
|
|
198 10F 0 -0.09423 -0.16321 0.04400 0.04278 0.07410
|
|
199 10F+1 0.12413 0.27605 -0.24483 0.14081 -0.00652
|
|
200 10F-1 0.13272 0.12413 -0.14135 -0.16911 0.14081
|
|
201 10F+2 0.13397 -0.10144 -0.10253 0.05989 0.15783
|
|
202 10F-2 -0.10144 0.01684 -0.17759 0.15783 0.24214
|
|
203 10F+3 0.19010 -0.10975 0.00000 0.08983 -0.05186
|
|
204 10F-3 -0.02926 -0.05068 0.00285 -0.11538 -0.19984
|
|
136 137 138 139 140
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 6.07333 6.17910 6.17910 6.19351 6.25046
|
|
1 1 C 1S 0.03957 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.15658 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -3.61385 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 8.10224 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 2.87712 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.21370 0.00000 0.00000 0.42241
|
|
7 6PY 0.00000 0.00000 -0.21370 0.00000 0.00000
|
|
8 6PZ 0.01867 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.46196 0.00000 0.00000 -0.56760
|
|
10 7PY 0.00000 0.00000 0.46196 0.00000 0.00000
|
|
11 7PZ -0.52909 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.40200 0.00000 0.00000 2.23070
|
|
13 8PY 0.00000 0.00000 0.40200 0.00000 0.00000
|
|
14 8PZ 4.35278 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.07910 0.00000 0.00000 0.44133
|
|
16 9PY 0.00000 0.00000 0.07910 0.00000 0.00000
|
|
17 9PZ 1.16995 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.09054 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.04029 0.00000 0.00000 0.25346
|
|
20 10D-1 0.00000 0.00000 -0.04029 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.11227 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.11227 0.00000 0.00000 0.11323
|
|
23 11D 0 -0.29624 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.33069 0.00000 0.00000 -0.12125
|
|
25 11D-1 0.00000 0.00000 -0.33069 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.12997 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.12997 0.00000 0.00000 0.19132
|
|
28 12D 0 1.04097 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.93889 0.00000 0.00000 0.51981
|
|
30 12D-1 0.00000 0.00000 0.93889 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.07408 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.07408 0.00000 0.00000 -0.64719
|
|
33 13F 0 -0.10577 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.14348 0.00000 0.00000 -0.28825
|
|
35 13F-1 0.00000 0.00000 -0.14348 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.12761 0.00000 0.00000
|
|
37 13F-2 0.00000 0.12761 0.00000 0.00000 0.31020
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.09844 0.00000
|
|
39 13F-3 -0.00475 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 1.39308 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.52857 0.00000 0.00000 -0.51658
|
|
42 14F-1 0.00000 0.00000 0.52857 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.14815 0.00000 0.00000
|
|
44 14F-2 0.00000 0.14815 0.00000 0.00000 -1.02647
|
|
45 14F+3 0.00000 0.00000 0.00000 0.42580 0.00000
|
|
46 14F-3 -1.61420 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.63574 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.29114 0.00000 0.00000 -0.17450
|
|
49 15G-1 0.00000 0.00000 0.29114 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.14243 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.14243 0.00000 0.00000 0.17812
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.01267 0.00000
|
|
53 15G-3 0.43701 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.07590 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.07590 0.00000 0.00000 -0.35414
|
|
56 2 Cl 1S 0.02341 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.01440 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.28256 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 1.83612 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -1.74047 0.00000 0.00000 0.00000 0.00000
|
|
61 6S -4.79681 0.00000 0.00000 0.00000 0.00000
|
|
62 7PX 0.00000 -0.07012 0.00000 0.00000 -0.03823
|
|
63 7PY 0.00000 0.00000 -0.07012 0.00000 0.00000
|
|
64 7PZ 0.07556 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 -1.45957 0.00000 0.00000 -0.89264
|
|
66 8PY 0.00000 0.00000 -1.45957 0.00000 0.00000
|
|
67 8PZ 1.26599 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 2.12778 0.00000 0.00000 1.20664
|
|
69 9PY 0.00000 0.00000 2.12778 0.00000 0.00000
|
|
70 9PZ -2.56345 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 -1.65973 0.00000 0.00000 -0.76024
|
|
72 10PY 0.00000 0.00000 -1.65973 0.00000 0.00000
|
|
73 10PZ 5.58525 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.11801 0.00000 0.00000 0.07716
|
|
75 11PY 0.00000 0.00000 0.11801 0.00000 0.00000
|
|
76 11PZ 0.84392 0.00000 0.00000 0.00000 0.00000
|
|
77 12D 0 -2.04339 0.00000 0.00000 0.00000 0.00000
|
|
78 12D+1 0.00000 0.72827 0.00000 0.00000 0.21516
|
|
79 12D-1 0.00000 0.00000 0.72827 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00000 -0.00647 0.00000 0.00000
|
|
81 12D-2 0.00000 -0.00647 0.00000 0.00000 0.08179
|
|
82 13D 0 -1.03615 0.00000 0.00000 0.00000 0.00000
|
|
83 13D+1 0.00000 0.01896 0.00000 0.00000 -0.22544
|
|
84 13D-1 0.00000 0.00000 0.01896 0.00000 0.00000
|
|
85 13D+2 0.00000 0.00000 0.00660 0.00000 0.00000
|
|
86 13D-2 0.00000 0.00660 0.00000 0.00000 0.10338
|
|
87 14D 0 0.46876 0.00000 0.00000 0.00000 0.00000
|
|
88 14D+1 0.00000 -0.05668 0.00000 0.00000 0.13035
|
|
89 14D-1 0.00000 0.00000 -0.05668 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00000 -0.00483 0.00000 0.00000
|
|
91 14D-2 0.00000 -0.00483 0.00000 0.00000 -0.07443
|
|
92 15F 0 1.06949 0.00000 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 -0.56773 0.00000 0.00000 0.04976
|
|
94 15F-1 0.00000 0.00000 -0.56773 0.00000 0.00000
|
|
95 15F+2 0.00000 0.00000 0.00202 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00202 0.00000 0.00000 -0.22484
|
|
97 15F+3 0.00000 0.00000 0.00000 -0.00325 0.00000
|
|
98 15F-3 0.04275 0.00000 0.00000 0.00000 0.00000
|
|
99 16F 0 0.01006 0.00000 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 0.17019 0.00000 0.00000 0.06096
|
|
101 16F-1 0.00000 0.00000 0.17019 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00007 0.00000 0.00000 0.06020
|
|
104 16F+3 0.00000 0.00000 0.00000 -0.00608 0.00000
|
|
105 16F-3 -0.01562 0.00000 0.00000 0.00000 0.00000
|
|
106 17G 0 -0.42632 0.00000 0.00000 0.00000 0.00000
|
|
107 17G+1 0.00000 0.25984 0.00000 0.00000 -0.21052
|
|
108 17G-1 0.00000 0.00000 0.25984 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 0.00964 0.00000 0.00000
|
|
110 17G-2 0.00000 0.00964 0.00000 0.00000 0.18243
|
|
111 17G+3 0.00000 0.00000 0.00000 0.02395 0.00000
|
|
112 17G-3 -0.07157 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00171 0.00000 0.00000 -0.00673
|
|
115 3 H 1S -0.04729 0.00000 -0.15158 0.00000 0.00000
|
|
116 2S -1.56450 0.00000 -0.23150 0.00000 0.00000
|
|
117 3S -0.39344 0.00000 0.16897 0.00000 0.00000
|
|
118 4S 0.02364 0.00000 0.12716 0.00000 0.00000
|
|
119 5PX 0.00000 0.01887 0.00000 0.05410 -0.01367
|
|
120 5PY -0.07075 0.00000 -0.14945 0.00000 0.00000
|
|
121 5PZ 0.00363 0.00000 0.02239 0.00000 0.00000
|
|
122 6PX 0.00000 -0.03130 0.00000 0.10228 -0.40630
|
|
123 6PY 0.58909 0.00000 0.61516 0.00000 0.00000
|
|
124 6PZ -0.51900 0.00000 0.07474 0.00000 0.00000
|
|
125 7PX 0.00000 0.07115 0.00000 0.13513 -0.12199
|
|
126 7PY -0.23537 0.00000 -0.32411 0.00000 0.00000
|
|
127 7PZ -0.24311 0.00000 -0.13169 0.00000 0.00000
|
|
128 8D 0 0.03864 0.00000 -0.02256 0.00000 0.00000
|
|
129 8D+1 0.00000 0.00333 0.00000 -0.01581 0.02939
|
|
130 8D-1 0.03584 0.00000 -0.00343 0.00000 0.00000
|
|
131 8D+2 0.06218 0.00000 -0.00378 0.00000 0.00000
|
|
132 8D-2 0.00000 0.01318 0.00000 -0.03377 0.01556
|
|
133 9D 0 -0.23493 0.00000 0.09155 0.00000 0.00000
|
|
134 9D+1 0.00000 -0.07289 0.00000 0.06571 0.00138
|
|
135 9D-1 0.20295 0.00000 -0.06396 0.00000 0.00000
|
|
136 9D+2 -0.14514 0.00000 0.16248 0.00000 0.00000
|
|
137 9D-2 0.00000 0.02147 0.00000 -0.09469 0.34593
|
|
138 10F 0 -0.15565 0.00000 0.31846 0.00000 0.00000
|
|
139 10F+1 0.00000 0.16317 0.00000 0.40506 0.42251
|
|
140 10F-1 -0.08753 0.00000 0.10516 0.00000 0.00000
|
|
141 10F+2 0.27063 0.00000 -0.29121 0.00000 0.00000
|
|
142 10F-2 0.00000 -0.09524 0.00000 0.29135 0.17026
|
|
143 10F+3 0.00000 0.01014 0.00000 -0.28993 0.09367
|
|
144 10F-3 0.03999 0.00000 -0.29371 0.00000 0.00000
|
|
145 4 H 1S -0.04729 -0.13128 0.07579 0.00000 0.10061
|
|
146 2S -1.56450 -0.20049 0.11575 0.00000 -0.05754
|
|
147 3S -0.39344 0.14633 -0.08448 0.00000 -1.23018
|
|
148 4S 0.02364 0.11013 -0.06358 0.00000 -0.21786
|
|
149 5PX -0.06127 -0.10737 0.07288 -0.02705 0.01415
|
|
150 5PY 0.03537 0.07288 -0.02321 -0.04685 -0.01606
|
|
151 5PZ 0.00363 0.01939 -0.01119 0.00000 -0.02933
|
|
152 6PX 0.51016 0.45354 -0.27992 -0.05114 -0.24556
|
|
153 6PY -0.29454 -0.27992 0.13032 -0.08857 -0.09280
|
|
154 6PZ -0.51900 0.06473 -0.03737 0.00000 -0.40623
|
|
155 7PX -0.20384 -0.22530 0.17115 -0.06756 0.17430
|
|
156 7PY 0.11769 0.17115 -0.02767 -0.11702 -0.17106
|
|
157 7PZ -0.24311 -0.11405 0.06585 0.00000 -0.70230
|
|
158 8D 0 0.03864 -0.01954 0.01128 0.00000 0.03565
|
|
159 8D+1 0.03104 -0.00174 0.00292 0.00790 0.01529
|
|
160 8D-1 -0.01792 0.00292 0.00164 0.01369 0.00814
|
|
161 8D+2 -0.03109 0.00735 0.00894 0.02924 -0.02591
|
|
162 8D-2 0.05385 0.00046 0.00735 0.01688 0.06044
|
|
163 9D 0 -0.23493 0.07928 -0.04577 0.00000 -0.29635
|
|
164 9D+1 0.17576 -0.06619 -0.00387 -0.03285 0.23397
|
|
165 9D-1 -0.10147 -0.00387 -0.07066 -0.05691 -0.13429
|
|
166 9D+2 0.07257 -0.06106 0.05673 0.08200 0.23104
|
|
167 9D-2 -0.12569 0.12723 -0.06106 0.04734 -0.05425
|
|
168 10F 0 -0.15565 0.27580 -0.15923 0.00000 -0.20494
|
|
169 10F+1 -0.07580 0.11966 0.02512 -0.20253 0.07767
|
|
170 10F-1 0.04376 0.02512 0.14867 -0.35079 0.19909
|
|
171 10F+2 -0.13531 0.08485 -0.14423 -0.25231 -0.04857
|
|
172 10F-2 0.23437 -0.24222 0.08485 -0.14567 0.25439
|
|
173 10F+3 0.00000 -0.00507 -0.00878 -0.28993 -0.04683
|
|
174 10F-3 0.03999 -0.25436 0.14685 0.00000 -0.03187
|
|
175 5 H 1S -0.04729 0.13128 0.07579 0.00000 -0.10061
|
|
176 2S -1.56450 0.20049 0.11575 0.00000 0.05754
|
|
177 3S -0.39344 -0.14633 -0.08448 0.00000 1.23018
|
|
178 4S 0.02364 -0.11013 -0.06358 0.00000 0.21786
|
|
179 5PX 0.06127 -0.10737 -0.07288 -0.02705 0.01415
|
|
180 5PY 0.03537 -0.07288 -0.02321 0.04685 0.01606
|
|
181 5PZ 0.00363 -0.01939 -0.01119 0.00000 0.02933
|
|
182 6PX -0.51016 0.45354 0.27992 -0.05114 -0.24556
|
|
183 6PY -0.29454 0.27992 0.13032 0.08857 0.09280
|
|
184 6PZ -0.51900 -0.06473 -0.03737 0.00000 0.40623
|
|
185 7PX 0.20384 -0.22530 -0.17115 -0.06756 0.17430
|
|
186 7PY 0.11769 -0.17115 -0.02767 0.11702 0.17106
|
|
187 7PZ -0.24311 0.11405 0.06585 0.00000 0.70230
|
|
188 8D 0 0.03864 0.01954 0.01128 0.00000 -0.03565
|
|
189 8D+1 -0.03104 -0.00174 -0.00292 0.00790 0.01529
|
|
190 8D-1 -0.01792 -0.00292 0.00164 -0.01369 -0.00814
|
|
191 8D+2 -0.03109 -0.00735 0.00894 -0.02924 0.02591
|
|
192 8D-2 -0.05385 0.00046 -0.00735 0.01688 0.06044
|
|
193 9D 0 -0.23493 -0.07928 -0.04577 0.00000 0.29635
|
|
194 9D+1 -0.17576 -0.06619 0.00387 -0.03285 0.23397
|
|
195 9D-1 -0.10147 0.00387 -0.07066 0.05691 0.13429
|
|
196 9D+2 0.07257 0.06106 0.05673 -0.08200 -0.23104
|
|
197 9D-2 0.12569 0.12723 0.06106 0.04734 -0.05425
|
|
198 10F 0 -0.15565 -0.27580 -0.15923 0.00000 0.20494
|
|
199 10F+1 0.07580 0.11966 -0.02512 -0.20253 0.07767
|
|
200 10F-1 0.04376 -0.02512 0.14867 0.35079 -0.19909
|
|
201 10F+2 -0.13531 -0.08485 -0.14423 0.25231 0.04857
|
|
202 10F-2 -0.23437 -0.24222 -0.08485 -0.14567 0.25439
|
|
203 10F+3 0.00000 -0.00507 0.00878 -0.28993 -0.04683
|
|
204 10F-3 0.03999 0.25436 0.14685 0.00000 0.03187
|
|
141 142 143 144 145
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.25046 6.38059 6.39921 6.40350 6.40350
|
|
1 1 C 1S 0.00000 0.00000 -0.02940 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.21313 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.25410 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.47345 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.93709 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.31542
|
|
7 6PY 0.42241 0.00000 0.00000 0.31542 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.58236
|
|
10 7PY -0.56760 0.00000 0.00000 -1.58236 0.00000
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11 7PZ 0.00000 0.00000 -0.58384 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 4.33199
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13 8PY 2.23070 0.00000 0.00000 4.33199 0.00000
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14 8PZ 0.00000 0.00000 1.41752 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.72754
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16 9PY 0.44133 0.00000 0.00000 0.72754 0.00000
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17 9PZ 0.00000 0.00000 0.20135 0.00000 0.00000
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18 10D 0 0.00000 0.00000 -0.02752 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.09957
|
|
20 10D-1 0.25346 0.00000 0.00000 0.09957 0.00000
|
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21 10D+2 0.11323 0.00000 0.00000 -0.26052 0.00000
|
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22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.26052
|
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23 11D 0 0.00000 0.00000 -0.04625 0.00000 0.00000
|
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01020
|
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25 11D-1 -0.12125 0.00000 0.00000 0.01020 0.00000
|
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26 11D+2 0.19132 0.00000 0.00000 1.09477 0.00000
|
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27 11D-2 0.00000 0.00000 0.00000 0.00000 1.09477
|
|
28 12D 0 0.00000 0.00000 0.68057 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.05312
|
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30 12D-1 0.51981 0.00000 0.00000 -0.05312 0.00000
|
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31 12D+2 -0.64719 0.00000 0.00000 -1.40946 0.00000
|
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32 12D-2 0.00000 0.00000 0.00000 0.00000 -1.40946
|
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33 13F 0 0.00000 0.00000 0.25009 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.09604
|
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35 13F-1 -0.28825 0.00000 0.00000 -0.09604 0.00000
|
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36 13F+2 0.31020 0.00000 0.00000 -0.49964 0.00000
|
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37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.49964
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38 13F+3 0.00000 0.29634 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 -0.93380 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.53668 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.46072
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42 14F-1 -0.51658 0.00000 0.00000 -0.46072 0.00000
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43 14F+2 -1.02647 0.00000 0.00000 0.04912 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.04912
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45 14F+3 0.00000 2.12408 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 1.56879 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.01275 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.05549
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49 15G-1 -0.17450 0.00000 0.00000 0.05549 0.00000
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50 15G+2 0.17812 0.00000 0.00000 0.25714 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.25714
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52 15G+3 0.00000 -0.96277 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 -0.80198 0.00000 0.00000
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54 15G+4 0.35414 0.00000 0.00000 0.63006 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.63006
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56 2 Cl 1S 0.00000 0.00000 0.00327 0.00000 0.00000
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57 2S 0.00000 0.00000 -0.00661 0.00000 0.00000
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58 3S 0.00000 0.00000 0.03629 0.00000 0.00000
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59 4S 0.00000 0.00000 0.18380 0.00000 0.00000
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60 5S 0.00000 0.00000 -0.19799 0.00000 0.00000
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61 6S 0.00000 0.00000 -0.82435 0.00000 0.00000
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62 7PX 0.00000 0.00000 0.00000 0.00000 -0.04870
|
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63 7PY -0.03823 0.00000 0.00000 -0.04870 0.00000
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64 7PZ 0.00000 0.00000 0.01725 0.00000 0.00000
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65 8PX 0.00000 0.00000 0.00000 0.00000 -0.80544
|
|
66 8PY -0.89264 0.00000 0.00000 -0.80544 0.00000
|
|
67 8PZ 0.00000 0.00000 0.09761 0.00000 0.00000
|
|
68 9PX 0.00000 0.00000 0.00000 0.00000 1.22212
|
|
69 9PY 1.20664 0.00000 0.00000 1.22212 0.00000
|
|
70 9PZ 0.00000 0.00000 -0.26852 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 0.00000 0.00000 -0.93034
|
|
72 10PY -0.76024 0.00000 0.00000 -0.93034 0.00000
|
|
73 10PZ 0.00000 0.00000 0.62702 0.00000 0.00000
|
|
74 11PX 0.00000 0.00000 0.00000 0.00000 0.01368
|
|
75 11PY 0.07716 0.00000 0.00000 0.01368 0.00000
|
|
76 11PZ 0.00000 0.00000 0.18210 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 -0.19997 0.00000 0.00000
|
|
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.46790
|
|
79 12D-1 0.21516 0.00000 0.00000 0.46790 0.00000
|
|
80 12D+2 0.08179 0.00000 0.00000 0.12708 0.00000
|
|
81 12D-2 0.00000 0.00000 0.00000 0.00000 0.12708
|
|
82 13D 0 0.00000 0.00000 -0.00711 0.00000 0.00000
|
|
83 13D+1 0.00000 0.00000 0.00000 0.00000 -0.12468
|
|
84 13D-1 -0.22544 0.00000 0.00000 -0.12468 0.00000
|
|
85 13D+2 0.10338 0.00000 0.00000 -0.07273 0.00000
|
|
86 13D-2 0.00000 0.00000 0.00000 0.00000 -0.07273
|
|
87 14D 0 0.00000 0.00000 0.03557 0.00000 0.00000
|
|
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.02031
|
|
89 14D-1 0.13035 0.00000 0.00000 0.02031 0.00000
|
|
90 14D+2 -0.07443 0.00000 0.00000 0.03875 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00000 0.00000 0.03875
|
|
92 15F 0 0.00000 0.00000 0.03133 0.00000 0.00000
|
|
93 15F+1 0.00000 0.00000 0.00000 0.00000 -0.30210
|
|
94 15F-1 0.04976 0.00000 0.00000 -0.30210 0.00000
|
|
95 15F+2 -0.22484 0.00000 0.00000 -0.07477 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 0.00000 -0.07477
|
|
97 15F+3 0.00000 -0.05892 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 -0.09739 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 -0.02340 0.00000 0.00000
|
|
100 16F+1 0.00000 0.00000 0.00000 0.00000 0.16398
|
|
101 16F-1 0.06096 0.00000 0.00000 0.16398 0.00000
|
|
102 16F+2 0.06020 0.00000 0.00000 0.05593 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.05593
|
|
104 16F+3 0.00000 0.02580 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.05880 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 -0.00443 0.00000 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.03844
|
|
108 17G-1 -0.21052 0.00000 0.00000 0.03844 0.00000
|
|
109 17G+2 0.18243 0.00000 0.00000 -0.05801 0.00000
|
|
110 17G-2 0.00000 0.00000 0.00000 0.00000 -0.05801
|
|
111 17G+3 0.00000 0.06869 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.07639 0.00000 0.00000
|
|
113 17G+4 0.00673 0.00000 0.00000 0.00901 0.00000
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00000 -0.00901
|
|
115 3 H 1S 0.11617 0.00000 -0.20028 0.28699 0.00000
|
|
116 2S -0.06644 0.00000 1.48721 -0.79491 0.00000
|
|
117 3S -1.42048 0.00000 -0.89994 -2.10029 0.00000
|
|
118 4S -0.25156 0.00000 -0.00125 -0.40326 0.00000
|
|
119 5PX 0.00000 -0.08116 0.00000 0.00000 0.02675
|
|
120 5PY 0.02343 0.00000 -0.21579 0.16079 0.00000
|
|
121 5PZ -0.03386 0.00000 0.15054 0.06085 0.00000
|
|
122 6PX 0.00000 1.13964 0.00000 0.00000 -0.64216
|
|
123 6PY -0.19199 0.00000 0.16361 -0.50408 0.00000
|
|
124 6PZ -0.46907 0.00000 -0.23138 -0.29946 0.00000
|
|
125 7PX 0.00000 0.57268 0.00000 0.00000 -0.20121
|
|
126 7PY 0.27306 0.00000 0.50361 0.23949 0.00000
|
|
127 7PZ -0.81095 0.00000 -0.20752 -0.51158 0.00000
|
|
128 8D 0 0.04116 0.00000 -0.01350 0.12881 0.00000
|
|
129 8D+1 0.00000 0.04842 0.00000 0.00000 -0.00172
|
|
130 8D-1 0.01059 0.00000 -0.08985 -0.05708 0.00000
|
|
131 8D+2 0.07540 0.00000 -0.09160 0.03644 0.00000
|
|
132 8D-2 0.00000 0.17425 0.00000 0.00000 -0.07864
|
|
133 9D 0 -0.34220 0.00000 0.17585 -0.39577 0.00000
|
|
134 9D+1 0.00000 0.32563 0.00000 0.00000 -0.27458
|
|
135 9D-1 0.31150 0.00000 0.43683 0.00346 0.00000
|
|
136 9D+2 -0.18764 0.00000 0.25992 -0.50486 0.00000
|
|
137 9D-2 0.00000 -0.84455 0.00000 0.00000 0.63871
|
|
138 10F 0 -0.23665 0.00000 -0.00757 -0.02212 0.00000
|
|
139 10F+1 0.00000 0.20121 0.00000 0.00000 -0.27787
|
|
140 10F-1 -0.03727 0.00000 -0.17556 -0.13181 0.00000
|
|
141 10F+2 0.28243 0.00000 0.11431 -0.20322 0.00000
|
|
142 10F-2 0.00000 -0.08162 0.00000 0.00000 0.12097
|
|
143 10F+3 0.00000 0.05412 0.00000 0.00000 0.08162
|
|
144 10F-3 -0.03679 0.00000 0.01146 0.31134 0.00000
|
|
145 4 H 1S -0.05808 0.00000 -0.20028 -0.14350 0.24854
|
|
146 2S 0.03322 0.00000 1.48721 0.39746 -0.68841
|
|
147 3S 0.71024 0.00000 -0.89994 1.05015 -1.81891
|
|
148 4S 0.12578 0.00000 -0.00125 0.20163 -0.34923
|
|
149 5PX -0.01606 0.04058 -0.18688 -0.05804 0.12728
|
|
150 5PY -0.00440 0.07028 0.10789 0.06026 -0.05804
|
|
151 5PZ 0.01693 0.00000 0.15054 -0.03042 0.05270
|
|
152 6PX -0.09280 -0.56982 0.14169 -0.05979 -0.53860
|
|
153 6PY -0.35272 -0.98696 -0.08181 -0.60764 -0.05979
|
|
154 6PZ 0.23453 0.00000 -0.23138 0.14973 -0.25934
|
|
155 7PX -0.17106 -0.28634 0.43614 -0.19083 0.12931
|
|
156 7PY -0.02323 -0.49596 -0.25181 -0.09104 -0.19083
|
|
157 7PZ 0.40547 0.00000 -0.20752 0.25579 -0.44304
|
|
158 8D 0 -0.02058 0.00000 -0.01350 -0.06440 0.11155
|
|
159 8D+1 0.00814 -0.02421 -0.07781 0.02397 -0.04324
|
|
160 8D-1 0.02469 -0.04194 0.04492 -0.01556 0.02397
|
|
161 8D+2 0.03052 -0.15090 0.04580 -0.04987 -0.04983
|
|
162 8D-2 -0.02591 -0.08712 -0.07933 -0.04983 0.00767
|
|
163 9D 0 0.17110 0.00000 0.17585 0.19789 -0.34275
|
|
164 9D+1 -0.13429 -0.16282 0.37831 -0.12040 -0.06605
|
|
165 9D-1 0.07891 -0.28201 -0.21842 -0.20507 -0.12040
|
|
166 9D+2 0.21254 0.73140 -0.12996 0.35282 0.49518
|
|
167 9D-2 0.23104 0.42227 0.22510 0.49518 -0.21897
|
|
168 10F 0 0.11832 0.00000 -0.00757 0.01106 -0.01916
|
|
169 10F+1 0.19909 -0.10061 -0.15204 -0.06325 -0.16833
|
|
170 10F-1 0.30757 -0.17426 0.08778 -0.24136 -0.06325
|
|
171 10F+2 0.19830 0.07069 -0.05716 0.03993 0.14038
|
|
172 10F-2 -0.04857 0.04081 0.09900 0.14038 -0.12217
|
|
173 10F+3 -0.08112 0.05412 0.00000 -0.07069 -0.04081
|
|
174 10F-3 0.01840 0.00000 0.01146 -0.15567 0.26963
|
|
175 5 H 1S -0.05808 0.00000 -0.20028 -0.14350 -0.24854
|
|
176 2S 0.03322 0.00000 1.48721 0.39746 0.68841
|
|
177 3S 0.71024 0.00000 -0.89994 1.05015 1.81891
|
|
178 4S 0.12578 0.00000 -0.00125 0.20163 0.34923
|
|
179 5PX 0.01606 0.04058 0.18688 0.05804 0.12728
|
|
180 5PY -0.00440 -0.07028 0.10789 0.06026 0.05804
|
|
181 5PZ 0.01693 0.00000 0.15054 -0.03042 -0.05270
|
|
182 6PX 0.09280 -0.56982 -0.14169 0.05979 -0.53860
|
|
183 6PY -0.35272 0.98696 -0.08181 -0.60764 0.05979
|
|
184 6PZ 0.23453 0.00000 -0.23138 0.14973 0.25934
|
|
185 7PX 0.17106 -0.28634 -0.43614 0.19083 0.12931
|
|
186 7PY -0.02323 0.49596 -0.25181 -0.09104 0.19083
|
|
187 7PZ 0.40547 0.00000 -0.20752 0.25579 0.44304
|
|
188 8D 0 -0.02058 0.00000 -0.01350 -0.06440 -0.11155
|
|
189 8D+1 -0.00814 -0.02421 0.07781 -0.02397 -0.04324
|
|
190 8D-1 0.02469 0.04194 0.04492 -0.01556 -0.02397
|
|
191 8D+2 0.03052 0.15090 0.04580 -0.04987 0.04983
|
|
192 8D-2 0.02591 -0.08712 0.07933 0.04983 0.00767
|
|
193 9D 0 0.17110 0.00000 0.17585 0.19789 0.34275
|
|
194 9D+1 0.13429 -0.16282 -0.37831 0.12040 -0.06605
|
|
195 9D-1 0.07891 0.28201 -0.21842 -0.20507 0.12040
|
|
196 9D+2 0.21254 -0.73140 -0.12996 0.35282 -0.49518
|
|
197 9D-2 -0.23104 0.42227 -0.22510 -0.49518 -0.21897
|
|
198 10F 0 0.11832 0.00000 -0.00757 0.01106 0.01916
|
|
199 10F+1 -0.19909 -0.10061 0.15204 0.06325 -0.16833
|
|
200 10F-1 0.30757 0.17426 0.08778 -0.24136 0.06325
|
|
201 10F+2 0.19830 -0.07069 -0.05716 0.03993 -0.14038
|
|
202 10F-2 0.04857 0.04081 -0.09900 -0.14038 -0.12217
|
|
203 10F+3 0.08112 0.05412 0.00000 0.07069 -0.04081
|
|
204 10F-3 0.01840 0.00000 0.01146 -0.15567 -0.26963
|
|
146 147 148 149 150
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 6.50091 6.50091 6.52895 6.52895 6.54063
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00738
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.07287
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.74381
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 6.22839
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.32154
|
|
6 6PX -0.05112 0.00000 0.00000 0.15423 0.00000
|
|
7 6PY 0.00000 -0.05112 0.15423 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11895
|
|
9 7PX -0.81668 0.00000 0.00000 -0.40535 0.00000
|
|
10 7PY 0.00000 -0.81668 -0.40535 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.38300
|
|
12 8PX -0.39300 0.00000 0.00000 5.14442 0.00000
|
|
13 8PY 0.00000 -0.39300 5.14442 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -6.18514
|
|
15 9PX 0.04898 0.00000 0.00000 0.26695 0.00000
|
|
16 9PY 0.00000 0.04898 0.26695 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.03723
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.28521
|
|
19 10D+1 -0.47384 0.00000 0.00000 0.27204 0.00000
|
|
20 10D-1 0.00000 -0.47384 0.27204 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.29860 0.51793 0.00000 0.00000
|
|
22 10D-2 -0.29860 0.00000 0.00000 0.51793 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.67492
|
|
24 11D+1 1.09302 0.00000 0.00000 -1.13921 0.00000
|
|
25 11D-1 0.00000 1.09302 -1.13921 0.00000 0.00000
|
|
26 11D+2 0.00000 1.06136 -1.34638 0.00000 0.00000
|
|
27 11D-2 1.06136 0.00000 0.00000 -1.34638 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -1.48500
|
|
29 12D+1 -0.09186 0.00000 0.00000 -0.70959 0.00000
|
|
30 12D-1 0.00000 -0.09186 -0.70959 0.00000 0.00000
|
|
31 12D+2 0.00000 0.06470 -1.14548 0.00000 0.00000
|
|
32 12D-2 0.06470 0.00000 0.00000 -1.14548 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.54208
|
|
34 13F+1 0.30490 0.00000 0.00000 0.13985 0.00000
|
|
35 13F-1 0.00000 0.30490 0.13985 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.40336 -0.31437 0.00000 0.00000
|
|
37 13F-2 -0.40336 0.00000 0.00000 -0.31437 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.14756
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.37867
|
|
41 14F+1 -0.23486 0.00000 0.00000 0.14284 0.00000
|
|
42 14F-1 0.00000 -0.23486 0.14284 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.29686 1.18229 0.00000 0.00000
|
|
44 14F-2 -0.29686 0.00000 0.00000 1.18229 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.69838
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.55746
|
|
48 15G+1 0.04820 0.00000 0.00000 0.90672 0.00000
|
|
49 15G-1 0.00000 0.04820 0.90672 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.29674 -0.16448 0.00000 0.00000
|
|
51 15G-2 -0.29674 0.00000 0.00000 -0.16448 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.67247
|
|
54 15G+4 0.00000 -0.06610 0.59071 0.00000 0.00000
|
|
55 15G-4 0.06610 0.00000 0.00000 -0.59071 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00966
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.01169
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 -0.12131
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.78912
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 0.51287
|
|
61 6S 0.00000 0.00000 0.00000 0.00000 3.47239
|
|
62 7PX -0.00615 0.00000 0.00000 -0.00478 0.00000
|
|
63 7PY 0.00000 -0.00615 -0.00478 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 -0.08394
|
|
65 8PX -0.00862 0.00000 0.00000 0.11670 0.00000
|
|
66 8PY 0.00000 -0.00862 0.11670 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 -1.21231
|
|
68 9PX 0.06527 0.00000 0.00000 -0.00618 0.00000
|
|
69 9PY 0.00000 0.06527 -0.00618 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 2.22716
|
|
71 10PX -0.07022 0.00000 0.00000 -0.30560 0.00000
|
|
72 10PY 0.00000 -0.07022 -0.30560 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 -3.63804
|
|
74 11PX 0.03286 0.00000 0.00000 -0.04782 0.00000
|
|
75 11PY 0.00000 0.03286 -0.04782 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 -0.66047
|
|
77 12D 0 0.00000 0.00000 0.00000 0.00000 1.41669
|
|
78 12D+1 0.03098 0.00000 0.00000 0.28435 0.00000
|
|
79 12D-1 0.00000 0.03098 0.28435 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00894 0.03377 0.00000 0.00000
|
|
81 12D-2 0.00894 0.00000 0.00000 0.03377 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 0.00000 0.10357
|
|
83 13D+1 0.08213 0.00000 0.00000 0.29257 0.00000
|
|
84 13D-1 0.00000 0.08213 0.29257 0.00000 0.00000
|
|
85 13D+2 0.00000 0.05628 -0.07489 0.00000 0.00000
|
|
86 13D-2 0.05628 0.00000 0.00000 -0.07489 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.00000 -0.02155
|
|
88 14D+1 -0.08233 0.00000 0.00000 -0.19884 0.00000
|
|
89 14D-1 0.00000 -0.08233 -0.19884 0.00000 0.00000
|
|
90 14D+2 0.00000 -0.03991 0.04063 0.00000 0.00000
|
|
91 14D-2 -0.03991 0.00000 0.00000 0.04063 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 -0.44923
|
|
93 15F+1 -0.15542 0.00000 0.00000 -0.39126 0.00000
|
|
94 15F-1 0.00000 -0.15542 -0.39126 0.00000 0.00000
|
|
95 15F+2 0.00000 -0.07144 0.05450 0.00000 0.00000
|
|
96 15F-2 -0.07144 0.00000 0.00000 0.05450 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00051
|
|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.03326
|
|
100 16F+1 0.04187 0.00000 0.00000 -0.00401 0.00000
|
|
101 16F-1 0.00000 0.04187 -0.00401 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00523 0.01123 0.00000 0.00000
|
|
103 16F-2 0.00523 0.00000 0.00000 0.01123 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00000 0.00124
|
|
106 17G 0 0.00000 0.00000 0.00000 0.00000 0.02651
|
|
107 17G+1 0.18342 0.00000 0.00000 0.32826 0.00000
|
|
108 17G-1 0.00000 0.18342 0.32826 0.00000 0.00000
|
|
109 17G+2 0.00000 0.10991 -0.07303 0.00000 0.00000
|
|
110 17G-2 0.10991 0.00000 0.00000 -0.07303 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00189
|
|
113 17G+4 0.00000 0.00417 -0.00183 0.00000 0.00000
|
|
114 17G-4 -0.00417 0.00000 0.00000 0.00183 0.00000
|
|
115 3 H 1S 0.00000 0.13366 0.15833 0.00000 -0.05807
|
|
116 2S 0.00000 0.49049 -2.17576 0.00000 -1.01089
|
|
117 3S 0.00000 0.97316 -3.23762 0.00000 -2.77288
|
|
118 4S 0.00000 -0.14965 -0.01509 0.00000 -0.08385
|
|
119 5PX -0.02796 0.00000 0.00000 0.16935 0.00000
|
|
120 5PY 0.00000 0.06540 0.01689 0.00000 -0.21631
|
|
121 5PZ 0.00000 -0.21124 -0.03013 0.00000 0.00180
|
|
122 6PX -0.17607 0.00000 0.00000 -0.26129 0.00000
|
|
123 6PY 0.00000 -0.79970 0.99537 0.00000 1.00544
|
|
124 6PZ 0.00000 0.25518 0.05795 0.00000 0.18722
|
|
125 7PX -0.17900 0.00000 0.00000 0.05891 0.00000
|
|
126 7PY 0.00000 -0.42016 0.85653 0.00000 0.97161
|
|
127 7PZ 0.00000 -0.04213 -0.06167 0.00000 0.01116
|
|
128 8D 0 0.00000 -0.05869 0.05720 0.00000 -0.02746
|
|
129 8D+1 0.02156 0.00000 0.00000 0.04649 0.00000
|
|
130 8D-1 0.00000 -0.04737 0.15643 0.00000 0.10792
|
|
131 8D+2 0.00000 -0.11078 0.24144 0.00000 0.03477
|
|
132 8D-2 -0.04336 0.00000 0.00000 -0.05911 0.00000
|
|
133 9D 0 0.00000 -0.19119 0.12383 0.00000 0.28883
|
|
134 9D+1 -0.12571 0.00000 0.00000 -0.15625 0.00000
|
|
135 9D-1 0.00000 -0.03166 -0.29233 0.00000 -0.26934
|
|
136 9D+2 0.00000 -0.33510 -0.00499 0.00000 0.29391
|
|
137 9D-2 0.20497 0.00000 0.00000 0.10073 0.00000
|
|
138 10F 0 0.00000 -0.28296 -0.07640 0.00000 -0.14413
|
|
139 10F+1 0.38614 0.00000 0.00000 0.03689 0.00000
|
|
140 10F-1 0.00000 0.20482 -0.11817 0.00000 -0.09996
|
|
141 10F+2 0.00000 -0.17616 0.21236 0.00000 0.21071
|
|
142 10F-2 0.21108 0.00000 0.00000 0.02116 0.00000
|
|
143 10F+3 -0.22575 0.00000 0.00000 -0.05893 0.00000
|
|
144 10F-3 0.00000 0.26506 -0.23442 0.00000 -0.06142
|
|
145 4 H 1S 0.11575 -0.06683 -0.07916 0.13712 -0.05807
|
|
146 2S 0.42478 -0.24525 1.08788 -1.88426 -1.01089
|
|
147 3S 0.84278 -0.48658 1.61881 -2.80387 -2.77288
|
|
148 4S -0.12960 0.07482 0.00754 -0.01307 -0.08385
|
|
149 5PX 0.04206 -0.04042 0.06602 0.05501 -0.18733
|
|
150 5PY -0.04042 -0.00462 0.13124 0.06602 0.10815
|
|
151 5PZ -0.18294 0.10562 0.01507 -0.02610 0.00180
|
|
152 6PX -0.64379 0.27004 -0.54415 0.68121 0.87073
|
|
153 6PY 0.27004 -0.33197 0.05288 -0.54415 -0.50272
|
|
154 6PZ 0.22099 -0.12759 -0.02898 0.05019 0.18722
|
|
155 7PX -0.35987 0.10443 -0.34538 0.65713 0.84144
|
|
156 7PY 0.10443 -0.23929 0.25832 -0.34538 -0.48581
|
|
157 7PZ -0.03649 0.02107 0.03084 -0.05341 0.01116
|
|
158 8D 0 -0.05083 0.02935 -0.02860 0.04953 -0.02746
|
|
159 8D+1 -0.03014 0.02985 -0.04761 0.12895 0.09346
|
|
160 8D-1 0.02985 0.00432 0.07398 -0.04761 -0.05396
|
|
161 8D+2 0.02919 -0.06022 0.01603 -0.13014 -0.01739
|
|
162 8D-2 -0.09393 0.02919 -0.13014 0.16631 0.03012
|
|
163 9D 0 -0.16557 0.09559 -0.06191 0.10724 0.28883
|
|
164 9D+1 -0.05517 -0.04073 0.05892 -0.25831 -0.23325
|
|
165 9D-1 -0.04073 -0.10220 -0.19027 0.05892 0.13467
|
|
166 9D+2 0.23386 0.06995 0.07430 0.04578 -0.14695
|
|
167 9D-2 -0.20008 0.23386 0.04578 0.02144 0.25453
|
|
168 10F 0 -0.24505 0.14148 0.03820 -0.06617 -0.14413
|
|
169 10F+1 0.25015 0.07851 0.06714 -0.07941 -0.08657
|
|
170 10F-1 0.07851 0.34081 -0.00188 0.06714 0.04998
|
|
171 10F+2 0.16768 0.11427 0.06896 -0.08279 -0.10536
|
|
172 10F-2 -0.07935 0.16768 -0.08279 0.16456 0.18248
|
|
173 10F+3 0.11287 0.19550 0.05103 0.02946 0.00000
|
|
174 10F-3 0.22955 -0.13253 0.11721 -0.20302 -0.06142
|
|
175 5 H 1S -0.11575 -0.06683 -0.07916 -0.13712 -0.05807
|
|
176 2S -0.42478 -0.24525 1.08788 1.88426 -1.01089
|
|
177 3S -0.84278 -0.48658 1.61881 2.80387 -2.77288
|
|
178 4S 0.12960 0.07482 0.00754 0.01307 -0.08385
|
|
179 5PX 0.04206 0.04042 -0.06602 0.05501 0.18733
|
|
180 5PY 0.04042 -0.00462 0.13124 -0.06602 0.10815
|
|
181 5PZ 0.18294 0.10562 0.01507 0.02610 0.00180
|
|
182 6PX -0.64379 -0.27004 0.54415 0.68121 -0.87073
|
|
183 6PY -0.27004 -0.33197 0.05288 0.54415 -0.50272
|
|
184 6PZ -0.22099 -0.12759 -0.02898 -0.05019 0.18722
|
|
185 7PX -0.35987 -0.10443 0.34538 0.65713 -0.84144
|
|
186 7PY -0.10443 -0.23929 0.25832 0.34538 -0.48581
|
|
187 7PZ 0.03649 0.02107 0.03084 0.05341 0.01116
|
|
188 8D 0 0.05083 0.02935 -0.02860 -0.04953 -0.02746
|
|
189 8D+1 -0.03014 -0.02985 0.04761 0.12895 -0.09346
|
|
190 8D-1 -0.02985 0.00432 0.07398 0.04761 -0.05396
|
|
191 8D+2 -0.02919 -0.06022 0.01603 0.13014 -0.01739
|
|
192 8D-2 -0.09393 -0.02919 0.13014 0.16631 -0.03012
|
|
193 9D 0 0.16557 0.09559 -0.06191 -0.10724 0.28883
|
|
194 9D+1 -0.05517 0.04073 -0.05892 -0.25831 0.23325
|
|
195 9D-1 0.04073 -0.10220 -0.19027 -0.05892 0.13467
|
|
196 9D+2 -0.23386 0.06995 0.07430 -0.04578 -0.14695
|
|
197 9D-2 -0.20008 -0.23386 -0.04578 0.02144 -0.25453
|
|
198 10F 0 0.24505 0.14148 0.03820 0.06617 -0.14413
|
|
199 10F+1 0.25015 -0.07851 -0.06714 -0.07941 0.08657
|
|
200 10F-1 -0.07851 0.34081 -0.00188 -0.06714 0.04998
|
|
201 10F+2 -0.16768 0.11427 0.06896 0.08279 -0.10536
|
|
202 10F-2 -0.07935 -0.16768 0.08279 0.16456 -0.18248
|
|
203 10F+3 0.11287 -0.19550 -0.05103 0.02946 0.00000
|
|
204 10F-3 -0.22955 -0.13253 0.11721 0.20302 -0.06142
|
|
151 152 153 154 155
|
|
(E)--V (E)--V (A1)--V (A1)--V (E)--V
|
|
Eigenvalues -- 6.66728 6.66728 6.80350 6.95160 7.03863
|
|
1 1 C 1S 0.00000 0.00000 -0.01199 -0.01122 0.00000
|
|
2 2S 0.00000 0.00000 0.03197 0.01821 0.00000
|
|
3 3S 0.00000 0.00000 -1.01030 -1.65988 0.00000
|
|
4 4S 0.00000 0.00000 7.80710 8.51970 0.00000
|
|
5 5S 0.00000 0.00000 3.42969 2.03273 0.00000
|
|
6 6PX 0.00000 0.49502 0.00000 0.00000 0.00000
|
|
7 6PY 0.49502 0.00000 0.00000 0.00000 0.37736
|
|
8 6PZ 0.00000 0.00000 0.58229 -0.34751 0.00000
|
|
9 7PX 0.00000 -1.31878 0.00000 0.00000 0.00000
|
|
10 7PY -1.31878 0.00000 0.00000 0.00000 -1.01853
|
|
11 7PZ 0.00000 0.00000 -1.04102 0.24384 0.00000
|
|
12 8PX 0.00000 0.53933 0.00000 0.00000 0.00000
|
|
13 8PY 0.53933 0.00000 0.00000 0.00000 -3.13695
|
|
14 8PZ 0.00000 0.00000 -0.86578 -0.05862 0.00000
|
|
15 9PX 0.00000 0.36410 0.00000 0.00000 0.00000
|
|
16 9PY 0.36410 0.00000 0.00000 0.00000 -0.28250
|
|
17 9PZ 0.00000 0.00000 0.33406 0.03377 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.45332 0.48187 0.00000
|
|
19 10D+1 0.00000 0.29273 0.00000 0.00000 0.00000
|
|
20 10D-1 0.29273 0.00000 0.00000 0.00000 0.71939
|
|
21 10D+2 -0.40617 0.00000 0.00000 0.00000 -0.15603
|
|
22 10D-2 0.00000 -0.40617 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.41930 -1.32126 0.00000
|
|
24 11D+1 0.00000 -1.16644 0.00000 0.00000 0.00000
|
|
25 11D-1 -1.16644 0.00000 0.00000 0.00000 -0.71342
|
|
26 11D+2 1.70416 0.00000 0.00000 0.00000 0.93668
|
|
27 11D-2 0.00000 1.70416 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.45024 -0.68790 0.00000
|
|
29 12D+1 0.00000 0.45346 0.00000 0.00000 0.00000
|
|
30 12D-1 0.45346 0.00000 0.00000 0.00000 -0.42715
|
|
31 12D+2 0.20121 0.00000 0.00000 0.00000 0.00798
|
|
32 12D-2 0.00000 0.20121 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.23154 0.42557 0.00000
|
|
34 13F+1 0.00000 -0.40682 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.40682 0.00000 0.00000 0.00000 0.56692
|
|
36 13F+2 0.14614 0.00000 0.00000 0.00000 -0.46187
|
|
37 13F-2 0.00000 0.14614 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.35933 -0.31077 0.00000
|
|
40 14F 0 0.00000 0.00000 0.44186 -0.05484 0.00000
|
|
41 14F+1 0.00000 2.36053 0.00000 0.00000 0.00000
|
|
42 14F-1 2.36053 0.00000 0.00000 0.00000 -0.39803
|
|
43 14F+2 0.18719 0.00000 0.00000 0.00000 0.86742
|
|
44 14F-2 0.00000 0.18719 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.31045 -1.07014 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.40469 0.80315 0.00000
|
|
48 15G+1 0.00000 0.40001 0.00000 0.00000 0.00000
|
|
49 15G-1 0.40001 0.00000 0.00000 0.00000 -0.27067
|
|
50 15G+2 -0.81894 0.00000 0.00000 0.00000 -0.39802
|
|
51 15G-2 0.00000 -0.81894 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.51359 0.39601 0.00000
|
|
54 15G+4 -0.25542 0.00000 0.00000 0.00000 -0.30779
|
|
55 15G-4 0.00000 0.25542 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00056 0.00636 0.00000
|
|
57 2S 0.00000 0.00000 -0.00549 -0.00657 0.00000
|
|
58 3S 0.00000 0.00000 0.00616 0.07821 0.00000
|
|
59 4S 0.00000 0.00000 0.03617 0.44429 0.00000
|
|
60 5S 0.00000 0.00000 0.62183 -0.29037 0.00000
|
|
61 6S 0.00000 0.00000 -2.74898 -0.77416 0.00000
|
|
62 7PX 0.00000 -0.00974 0.00000 0.00000 0.00000
|
|
63 7PY -0.00974 0.00000 0.00000 0.00000 0.00402
|
|
64 7PZ 0.00000 0.00000 0.09056 -0.00245 0.00000
|
|
65 8PX 0.00000 0.06883 0.00000 0.00000 0.00000
|
|
66 8PY 0.06883 0.00000 0.00000 0.00000 -0.11029
|
|
67 8PZ 0.00000 0.00000 1.11674 -0.23179 0.00000
|
|
68 9PX 0.00000 0.18797 0.00000 0.00000 0.00000
|
|
69 9PY 0.18797 0.00000 0.00000 0.00000 -0.03263
|
|
70 9PZ 0.00000 0.00000 -1.95139 0.06862 0.00000
|
|
71 10PX 0.00000 -0.96537 0.00000 0.00000 0.00000
|
|
72 10PY -0.96537 0.00000 0.00000 0.00000 0.56037
|
|
73 10PZ 0.00000 0.00000 2.35913 0.67922 0.00000
|
|
74 11PX 0.00000 -0.19737 0.00000 0.00000 0.00000
|
|
75 11PY -0.19737 0.00000 0.00000 0.00000 0.06113
|
|
76 11PZ 0.00000 0.00000 0.59882 0.18871 0.00000
|
|
77 12D 0 0.00000 0.00000 -1.08998 -0.27661 0.00000
|
|
78 12D+1 0.00000 0.86944 0.00000 0.00000 0.00000
|
|
79 12D-1 0.86944 0.00000 0.00000 0.00000 -0.37629
|
|
80 12D+2 0.03262 0.00000 0.00000 0.00000 0.06932
|
|
81 12D-2 0.00000 0.03262 0.00000 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 0.13766 -0.36054 0.00000
|
|
83 13D+1 0.00000 0.48690 0.00000 0.00000 0.00000
|
|
84 13D-1 0.48690 0.00000 0.00000 0.00000 -0.42213
|
|
85 13D+2 -0.01108 0.00000 0.00000 0.00000 -0.12235
|
|
86 13D-2 0.00000 -0.01108 0.00000 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 -0.04110 0.19898 0.00000
|
|
88 14D+1 0.00000 -0.26969 0.00000 0.00000 0.00000
|
|
89 14D-1 -0.26969 0.00000 0.00000 0.00000 0.25017
|
|
90 14D+2 -0.00403 0.00000 0.00000 0.00000 0.06221
|
|
91 14D-2 0.00000 -0.00403 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.47071 0.21316 0.00000
|
|
93 15F+1 0.00000 -0.78843 0.00000 0.00000 0.00000
|
|
94 15F-1 -0.78843 0.00000 0.00000 0.00000 0.45538
|
|
95 15F+2 -0.06211 0.00000 0.00000 0.00000 0.01315
|
|
96 15F-2 0.00000 -0.06211 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 -0.05140 -0.03943 0.00000
|
|
99 16F 0 0.00000 0.00000 -0.16753 0.08117 0.00000
|
|
100 16F+1 0.00000 0.00643 0.00000 0.00000 0.00000
|
|
101 16F-1 0.00643 0.00000 0.00000 0.00000 0.00421
|
|
102 16F+2 0.02544 0.00000 0.00000 0.00000 0.03758
|
|
103 16F-2 0.00000 0.02544 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.02506 0.03074 0.00000
|
|
106 17G 0 0.00000 0.00000 -0.05332 -0.22041 0.00000
|
|
107 17G+1 0.00000 0.39084 0.00000 0.00000 0.00000
|
|
108 17G-1 0.39084 0.00000 0.00000 0.00000 -0.29925
|
|
109 17G+2 0.08449 0.00000 0.00000 0.00000 -0.05159
|
|
110 17G-2 0.00000 0.08449 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.06572 0.01178 0.00000
|
|
113 17G+4 -0.00140 0.00000 0.00000 0.00000 -0.00415
|
|
114 17G-4 0.00000 0.00140 0.00000 0.00000 0.00000
|
|
115 3 H 1S 0.20761 0.00000 -0.12765 -0.02954 0.20064
|
|
116 2S 0.43589 0.00000 -0.09514 -0.92974 -0.25383
|
|
117 3S 0.44181 0.00000 -2.66736 -2.53477 3.14404
|
|
118 4S -0.22562 0.00000 -0.17054 -0.11403 -0.05862
|
|
119 5PX 0.00000 -0.12708 0.00000 0.00000 0.00000
|
|
120 5PY 0.08736 0.00000 -0.27321 -0.23612 0.40428
|
|
121 5PZ -0.00880 0.00000 0.01052 0.06315 -0.09358
|
|
122 6PX 0.00000 -0.08668 0.00000 0.00000 0.00000
|
|
123 6PY -0.13615 0.00000 0.91008 0.78355 -0.90463
|
|
124 6PZ 1.38327 0.00000 0.16461 -0.69179 0.76603
|
|
125 7PX 0.00000 -0.32105 0.00000 0.00000 0.00000
|
|
126 7PY 0.09569 0.00000 1.04882 0.70466 -1.14617
|
|
127 7PZ 0.67525 0.00000 0.01105 -0.66667 0.87080
|
|
128 8D 0 -0.12419 0.00000 -0.01452 0.04540 0.02460
|
|
129 8D+1 0.00000 0.05319 0.00000 0.00000 0.00000
|
|
130 8D-1 -0.00881 0.00000 0.04532 -0.01806 0.14680
|
|
131 8D+2 -0.00997 0.00000 -0.08097 0.10129 0.03070
|
|
132 8D-2 0.00000 0.05224 0.00000 0.00000 0.00000
|
|
133 9D 0 0.39347 0.00000 0.38648 -0.19749 0.12378
|
|
134 9D+1 0.00000 -0.01083 0.00000 0.00000 0.00000
|
|
135 9D-1 -1.14605 0.00000 -0.12019 0.49028 -0.77008
|
|
136 9D+2 0.23012 0.00000 0.40091 0.09041 -0.37766
|
|
137 9D-2 0.00000 0.37475 0.00000 0.00000 0.00000
|
|
138 10F 0 -0.28657 0.00000 0.20193 0.27024 0.20235
|
|
139 10F+1 0.00000 -0.12848 0.00000 0.00000 0.00000
|
|
140 10F-1 -0.13689 0.00000 0.05131 0.14318 0.00708
|
|
141 10F+2 -0.23469 0.00000 -0.08370 -0.18296 -0.19313
|
|
142 10F-2 0.00000 -0.01721 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00000 0.30798 0.00000 0.00000 0.00000
|
|
144 10F-3 0.02961 0.00000 0.04573 -0.15473 -0.04858
|
|
145 4 H 1S -0.10380 0.17979 -0.12765 -0.02954 -0.10032
|
|
146 2S -0.21794 0.37749 -0.09514 -0.92974 0.12692
|
|
147 3S -0.22090 0.38262 -2.66736 -2.53477 -1.57202
|
|
148 4S 0.11281 -0.19539 -0.17054 -0.11403 0.02931
|
|
149 5PX -0.09285 0.03375 -0.23660 -0.20449 -0.21568
|
|
150 5PY -0.07347 -0.09285 0.13660 0.11806 0.03072
|
|
151 5PZ 0.00440 -0.00762 0.01052 0.06315 0.04679
|
|
152 6PX 0.02142 -0.12378 0.78815 0.67858 0.50294
|
|
153 6PY -0.09905 0.02142 -0.45504 -0.39178 -0.03352
|
|
154 6PZ -0.69163 1.19794 0.16461 -0.69179 -0.38302
|
|
155 7PX -0.18046 -0.00849 0.90830 0.61026 0.57808
|
|
156 7PY -0.21687 -0.18046 -0.52441 -0.35233 -0.14490
|
|
157 7PZ -0.33762 0.58478 0.01105 -0.66667 -0.43540
|
|
158 8D 0 0.06210 -0.10755 -0.01452 0.04540 -0.01230
|
|
159 8D+1 0.02684 0.00669 0.03925 -0.01564 -0.06698
|
|
160 8D-1 0.03769 0.02684 -0.02266 0.00903 0.03080
|
|
161 8D+2 0.03669 0.02694 0.04049 -0.05064 0.07515
|
|
162 8D-2 0.02694 0.00558 -0.07012 0.08772 0.02566
|
|
163 9D 0 -0.19674 0.34076 0.38648 -0.19749 -0.06189
|
|
164 9D+1 0.49156 -0.86224 -0.10409 0.42459 0.28146
|
|
165 9D-1 -0.29464 0.49156 0.06009 -0.24514 -0.28257
|
|
166 9D+2 0.33859 0.06263 -0.20045 -0.04521 -0.20019
|
|
167 9D-2 0.06263 0.26628 0.34720 0.07830 0.10246
|
|
168 10F 0 0.14328 -0.24817 0.20193 0.27024 -0.10117
|
|
169 10F+1 0.00364 -0.13479 0.04444 0.12399 0.03293
|
|
170 10F-1 -0.13058 0.00364 -0.02566 -0.07159 0.06411
|
|
171 10F+2 -0.07158 0.09417 0.04185 0.09148 0.07432
|
|
172 10F-2 0.09417 -0.18032 -0.07249 -0.15845 0.15441
|
|
173 10F+3 -0.26672 -0.15399 0.00000 0.00000 0.00551
|
|
174 10F-3 -0.01481 0.02564 0.04573 -0.15473 0.02429
|
|
175 5 H 1S -0.10380 -0.17979 -0.12765 -0.02954 -0.10032
|
|
176 2S -0.21794 -0.37749 -0.09514 -0.92974 0.12692
|
|
177 3S -0.22090 -0.38262 -2.66736 -2.53477 -1.57202
|
|
178 4S 0.11281 0.19539 -0.17054 -0.11403 0.02931
|
|
179 5PX 0.09285 0.03375 0.23660 0.20449 0.21568
|
|
180 5PY -0.07347 0.09285 0.13660 0.11806 0.03072
|
|
181 5PZ 0.00440 0.00762 0.01052 0.06315 0.04679
|
|
182 6PX -0.02142 -0.12378 -0.78815 -0.67858 -0.50294
|
|
183 6PY -0.09905 -0.02142 -0.45504 -0.39178 -0.03352
|
|
184 6PZ -0.69163 -1.19794 0.16461 -0.69179 -0.38302
|
|
185 7PX 0.18046 -0.00849 -0.90830 -0.61026 -0.57808
|
|
186 7PY -0.21687 0.18046 -0.52441 -0.35233 -0.14490
|
|
187 7PZ -0.33762 -0.58478 0.01105 -0.66667 -0.43540
|
|
188 8D 0 0.06210 0.10755 -0.01452 0.04540 -0.01230
|
|
189 8D+1 -0.02684 0.00669 -0.03925 0.01564 0.06698
|
|
190 8D-1 0.03769 -0.02684 -0.02266 0.00903 0.03080
|
|
191 8D+2 0.03669 -0.02694 0.04049 -0.05064 0.07515
|
|
192 8D-2 -0.02694 0.00558 0.07012 -0.08772 -0.02566
|
|
193 9D 0 -0.19674 -0.34076 0.38648 -0.19749 -0.06189
|
|
194 9D+1 -0.49156 -0.86224 0.10409 -0.42459 -0.28146
|
|
195 9D-1 -0.29464 -0.49156 0.06009 -0.24514 -0.28257
|
|
196 9D+2 0.33859 -0.06263 -0.20045 -0.04521 -0.20019
|
|
197 9D-2 -0.06263 0.26628 -0.34720 -0.07830 -0.10246
|
|
198 10F 0 0.14328 0.24817 0.20193 0.27024 -0.10117
|
|
199 10F+1 -0.00364 -0.13479 -0.04444 -0.12399 -0.03293
|
|
200 10F-1 -0.13058 -0.00364 -0.02566 -0.07159 0.06411
|
|
201 10F+2 -0.07158 -0.09417 0.04185 0.09148 0.07432
|
|
202 10F-2 -0.09417 -0.18032 0.07249 0.15845 -0.15441
|
|
203 10F+3 0.26672 -0.15399 0.00000 0.00000 -0.00551
|
|
204 10F-3 -0.01481 -0.02564 0.04573 -0.15473 0.02429
|
|
156 157 158 159 160
|
|
(E)--V (E)--V (E)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 7.03863 7.17405 7.17405 7.22010 7.40089
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00540 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.15040 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.87818 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.82865 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.56513 0.00000
|
|
6 6PX -0.37736 0.00000 -0.68003 0.00000 0.00000
|
|
7 6PY 0.00000 0.68003 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.80070 0.00000
|
|
9 7PX 1.01853 0.00000 1.65663 0.00000 0.00000
|
|
10 7PY 0.00000 -1.65663 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 1.52348 0.00000
|
|
12 8PX 3.13695 0.00000 2.68722 0.00000 0.00000
|
|
13 8PY 0.00000 -2.68722 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 2.02362 0.00000
|
|
15 9PX 0.28250 0.00000 0.53117 0.00000 0.00000
|
|
16 9PY 0.00000 -0.53117 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.31547 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.52296 0.00000
|
|
19 10D+1 -0.71939 0.00000 0.79973 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.79973 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.73196 0.00000 0.00000 0.00000
|
|
22 10D-2 0.15603 0.00000 -0.73196 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 1.96827 0.00000
|
|
24 11D+1 0.71342 0.00000 -1.81401 0.00000 0.00000
|
|
25 11D-1 0.00000 1.81401 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -1.07245 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.93668 0.00000 1.07245 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.01246 0.00000
|
|
29 12D+1 0.42715 0.00000 -0.92183 0.00000 0.00000
|
|
30 12D-1 0.00000 0.92183 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.57289 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.00798 0.00000 0.57289 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.62000 0.00000
|
|
34 13F+1 -0.56692 0.00000 0.25699 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.25699 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.20192 0.00000 0.00000 0.00000
|
|
37 13F-2 0.46187 0.00000 0.20192 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.02002
|
|
39 13F-3 0.00000 0.00000 0.00000 0.27969 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.81748 0.00000
|
|
41 14F+1 0.39803 0.00000 -0.30479 0.00000 0.00000
|
|
42 14F-1 0.00000 0.30479 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.49342 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.86742 0.00000 -0.49342 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.74008
|
|
46 14F-3 0.00000 0.00000 0.00000 0.14757 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.27560 0.00000
|
|
48 15G+1 0.27067 0.00000 0.19237 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.19237 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.09984 0.00000 0.00000 0.00000
|
|
51 15G-2 0.39802 0.00000 -0.09984 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 1.13149
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.36053 0.00000
|
|
54 15G+4 0.00000 -0.52512 0.00000 0.00000 0.00000
|
|
55 15G-4 -0.30779 0.00000 -0.52512 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.01277 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 -0.10483 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.14773 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.81437 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 0.44163 0.00000
|
|
61 6S 0.00000 0.00000 0.00000 -2.54335 0.00000
|
|
62 7PX -0.00402 0.00000 0.02605 0.00000 0.00000
|
|
63 7PY 0.00000 -0.02605 0.00000 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 0.15626 0.00000
|
|
65 8PX 0.11029 0.00000 0.23311 0.00000 0.00000
|
|
66 8PY 0.00000 -0.23311 0.00000 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 0.94237 0.00000
|
|
68 9PX 0.03263 0.00000 -0.48394 0.00000 0.00000
|
|
69 9PY 0.00000 0.48394 0.00000 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 -2.47142 0.00000
|
|
71 10PX -0.56037 0.00000 0.62449 0.00000 0.00000
|
|
72 10PY 0.00000 -0.62449 0.00000 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 3.06219 0.00000
|
|
74 11PX -0.06113 0.00000 -0.08923 0.00000 0.00000
|
|
75 11PY 0.00000 0.08923 0.00000 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 0.57357 0.00000
|
|
77 12D 0 0.00000 0.00000 0.00000 -1.71223 0.00000
|
|
78 12D+1 0.37629 0.00000 -0.38792 0.00000 0.00000
|
|
79 12D-1 0.00000 0.38792 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 0.07088 0.00000 0.00000 0.00000
|
|
81 12D-2 -0.06932 0.00000 -0.07088 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 -0.13030 0.00000
|
|
83 13D+1 0.42213 0.00000 -0.07592 0.00000 0.00000
|
|
84 13D-1 0.00000 0.07592 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 -0.05116 0.00000 0.00000 0.00000
|
|
86 13D-2 0.12235 0.00000 0.05116 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.34949 0.00000
|
|
88 14D+1 -0.25017 0.00000 0.07532 0.00000 0.00000
|
|
89 14D-1 0.00000 -0.07532 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.02318 0.00000 0.00000 0.00000
|
|
91 14D-2 -0.06221 0.00000 -0.02318 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 1.12006 0.00000
|
|
93 15F+1 -0.45538 0.00000 0.39297 0.00000 0.00000
|
|
94 15F-1 0.00000 -0.39297 0.00000 0.00000 0.00000
|
|
95 15F+2 0.00000 -0.03426 0.00000 0.00000 0.00000
|
|
96 15F-2 -0.01315 0.00000 0.03426 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00388
|
|
98 15F-3 0.00000 0.00000 0.00000 0.01983 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00000 -0.30618 0.00000
|
|
100 16F+1 -0.00421 0.00000 -0.11620 0.00000 0.00000
|
|
101 16F-1 0.00000 0.11620 0.00000 0.00000 0.00000
|
|
102 16F+2 0.00000 0.03178 0.00000 0.00000 0.00000
|
|
103 16F-2 -0.03758 0.00000 -0.03178 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00628
|
|
105 16F-3 0.00000 0.00000 0.00000 -0.00879 0.00000
|
|
106 17G 0 0.00000 0.00000 0.00000 -0.47712 0.00000
|
|
107 17G+1 0.29925 0.00000 -0.16263 0.00000 0.00000
|
|
108 17G-1 0.00000 0.16263 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.01528 0.00000 0.00000 0.00000
|
|
110 17G-2 0.05159 0.00000 0.01528 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.03147
|
|
112 17G-3 0.00000 0.00000 0.00000 -0.02510 0.00000
|
|
113 17G+4 0.00000 -0.00091 0.00000 0.00000 0.00000
|
|
114 17G-4 -0.00415 0.00000 -0.00091 0.00000 0.00000
|
|
115 3 H 1S 0.00000 0.26664 0.00000 0.13116 0.00000
|
|
116 2S 0.00000 -0.16161 0.00000 0.41591 0.00000
|
|
117 3S 0.00000 2.93810 0.00000 1.31598 0.00000
|
|
118 4S 0.00000 0.13535 0.00000 0.14672 0.00000
|
|
119 5PX 0.09381 0.00000 -0.14464 0.00000 0.21869
|
|
120 5PY 0.00000 0.22134 0.00000 0.04740 0.00000
|
|
121 5PZ 0.00000 -0.25926 0.00000 -0.13529 0.00000
|
|
122 6PX -0.25685 0.00000 -0.63321 0.00000 -0.69483
|
|
123 6PY 0.00000 -0.86932 0.00000 -0.53909 0.00000
|
|
124 6PZ 0.00000 0.26251 0.00000 0.27858 0.00000
|
|
125 7PX -0.18885 0.00000 -1.10096 0.00000 -0.21343
|
|
126 7PY 0.00000 -1.28870 0.00000 -0.50649 0.00000
|
|
127 7PZ 0.00000 -0.06096 0.00000 0.17933 0.00000
|
|
128 8D 0 0.00000 -0.02947 0.00000 -0.00904 0.00000
|
|
129 8D+1 0.00787 0.00000 0.07631 0.00000 -0.01909
|
|
130 8D-1 0.00000 -0.02579 0.00000 -0.01858 0.00000
|
|
131 8D+2 0.00000 0.10647 0.00000 -0.07352 0.00000
|
|
132 8D-2 -0.08997 0.00000 -0.08839 0.00000 -0.05049
|
|
133 9D 0 0.00000 -0.43694 0.00000 -0.14124 0.00000
|
|
134 9D+1 0.12006 0.00000 -0.22690 0.00000 0.08586
|
|
135 9D-1 0.00000 0.00359 0.00000 -0.29117 0.00000
|
|
136 9D+2 0.00000 -0.53773 0.00000 -0.10657 0.00000
|
|
137 9D-2 0.14104 0.00000 0.93247 0.00000 0.53552
|
|
138 10F 0 0.00000 0.13085 0.00000 -0.20210 0.00000
|
|
139 10F+1 -0.08313 0.00000 0.11936 0.00000 0.42174
|
|
140 10F-1 0.00000 0.13477 0.00000 0.14237 0.00000
|
|
141 10F+2 0.00000 -0.09079 0.00000 -0.13017 0.00000
|
|
142 10F-2 -0.16347 0.00000 0.00027 0.00000 -0.40209
|
|
143 10F+3 0.00636 0.00000 0.11512 0.00000 0.30084
|
|
144 10F-3 0.00000 0.02780 0.00000 0.00656 0.00000
|
|
145 4 H 1S -0.17376 -0.13332 -0.23092 0.13116 0.00000
|
|
146 2S 0.21983 0.08080 0.13995 0.41591 0.00000
|
|
147 3S -2.72282 -1.46905 -2.54447 1.31598 0.00000
|
|
148 4S 0.05076 -0.06768 -0.11722 0.14672 0.00000
|
|
149 5PX -0.27976 -0.03321 -0.20217 0.04105 -0.10934
|
|
150 5PY 0.21568 0.16382 0.03321 -0.02370 -0.18939
|
|
151 5PZ 0.08105 0.12963 0.22453 -0.13529 0.00000
|
|
152 6PX 0.61426 0.65061 0.49369 -0.46687 0.34742
|
|
153 6PY -0.50294 0.25758 -0.65061 0.26954 0.60174
|
|
154 6PZ -0.66340 -0.13126 -0.22734 0.27858 0.00000
|
|
155 7PX 0.81242 1.03475 0.69129 -0.43863 0.10672
|
|
156 7PY -0.57808 0.50354 -1.03475 0.25325 0.18484
|
|
157 7PZ -0.75414 0.03048 0.05279 0.17933 0.00000
|
|
158 8D 0 -0.02130 0.01474 0.02553 -0.00904 0.00000
|
|
159 8D+1 -0.10813 -0.02188 0.03842 -0.01609 0.00954
|
|
160 8D-1 0.06698 -0.06368 0.02188 0.00929 0.01653
|
|
161 8D+2 -0.02566 0.09291 0.00783 0.03676 0.04373
|
|
162 8D-2 -0.04552 -0.00783 -0.10195 -0.06367 0.02524
|
|
163 9D 0 -0.10720 0.21847 0.37840 -0.14124 0.00000
|
|
164 9D+1 0.60757 0.09670 -0.05941 -0.25216 -0.04293
|
|
165 9D-1 -0.28146 0.17107 -0.09670 0.14558 -0.07436
|
|
166 9D+2 -0.10246 -0.83379 0.17093 0.05329 -0.46377
|
|
167 9D-2 0.31850 -0.17093 0.63642 -0.09230 -0.26776
|
|
168 10F 0 -0.17524 -0.06543 -0.11332 -0.20210 0.00000
|
|
169 10F+1 -0.02609 -0.11004 -0.07123 0.12330 -0.21087
|
|
170 10F-1 -0.03293 -0.05583 0.11004 -0.07119 -0.36524
|
|
171 10F+2 -0.15441 -0.02290 -0.03919 0.06508 0.34822
|
|
172 10F-2 0.10398 0.03919 0.06816 -0.11273 0.20104
|
|
173 10F+3 -0.00318 0.09970 -0.05756 0.00000 0.30084
|
|
174 10F-3 0.04207 -0.01390 -0.02407 0.00656 0.00000
|
|
175 5 H 1S 0.17376 -0.13332 0.23092 0.13116 0.00000
|
|
176 2S -0.21983 0.08080 -0.13995 0.41591 0.00000
|
|
177 3S 2.72282 -1.46905 2.54447 1.31598 0.00000
|
|
178 4S -0.05076 -0.06768 0.11722 0.14672 0.00000
|
|
179 5PX -0.27976 0.03321 -0.20217 -0.04105 -0.10934
|
|
180 5PY -0.21568 0.16382 -0.03321 -0.02370 0.18939
|
|
181 5PZ -0.08105 0.12963 -0.22453 -0.13529 0.00000
|
|
182 6PX 0.61426 -0.65061 0.49369 0.46687 0.34742
|
|
183 6PY 0.50294 0.25758 0.65061 0.26954 -0.60174
|
|
184 6PZ 0.66340 -0.13126 0.22734 0.27858 0.00000
|
|
185 7PX 0.81242 -1.03475 0.69129 0.43863 0.10672
|
|
186 7PY 0.57808 0.50354 1.03475 0.25325 -0.18484
|
|
187 7PZ 0.75414 0.03048 -0.05279 0.17933 0.00000
|
|
188 8D 0 0.02130 0.01474 -0.02553 -0.00904 0.00000
|
|
189 8D+1 -0.10813 0.02188 0.03842 0.01609 0.00954
|
|
190 8D-1 -0.06698 -0.06368 -0.02188 0.00929 -0.01653
|
|
191 8D+2 0.02566 0.09291 -0.00783 0.03676 -0.04373
|
|
192 8D-2 -0.04552 0.00783 -0.10195 0.06367 0.02524
|
|
193 9D 0 0.10720 0.21847 -0.37840 -0.14124 0.00000
|
|
194 9D+1 0.60757 -0.09670 -0.05941 0.25216 -0.04293
|
|
195 9D-1 0.28146 0.17107 0.09670 0.14558 0.07436
|
|
196 9D+2 0.10246 -0.83379 -0.17093 0.05329 0.46377
|
|
197 9D-2 0.31850 0.17093 0.63642 0.09230 -0.26776
|
|
198 10F 0 0.17524 -0.06543 0.11332 -0.20210 0.00000
|
|
199 10F+1 -0.02609 0.11004 -0.07123 -0.12330 -0.21087
|
|
200 10F-1 0.03293 -0.05583 -0.11004 -0.07119 0.36524
|
|
201 10F+2 0.15441 -0.02290 0.03919 0.06508 -0.34822
|
|
202 10F-2 0.10398 -0.03919 0.06816 0.11273 0.20104
|
|
203 10F+3 -0.00318 -0.09970 -0.05756 0.00000 0.30084
|
|
204 10F-3 -0.04207 -0.01390 0.02407 0.00656 0.00000
|
|
161 162 163 164 165
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 7.53991 7.58531 7.58531 7.71675 7.71675
|
|
1 1 C 1S 0.08699 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.27483 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -3.23864 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 4.19859 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.02683 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.03406 0.00000 0.00000 0.13319
|
|
7 6PY 0.00000 0.00000 0.03406 0.13319 0.00000
|
|
8 6PZ 0.33981 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.18702 0.00000 0.00000 -0.41897
|
|
10 7PY 0.00000 0.00000 0.18702 -0.41897 0.00000
|
|
11 7PZ -0.68454 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.89913 0.00000 0.00000 0.05284
|
|
13 8PY 0.00000 0.00000 -0.89913 0.05284 0.00000
|
|
14 8PZ 2.10001 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.02495 0.00000 0.00000 -0.51414
|
|
16 9PY 0.00000 0.00000 0.02495 -0.51414 0.00000
|
|
17 9PZ 0.28521 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.47094 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.35950 0.00000 0.00000 0.28034
|
|
20 10D-1 0.00000 0.00000 -0.35950 0.28034 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.34836 -0.19564 0.00000
|
|
22 10D-2 0.00000 0.34836 0.00000 0.00000 -0.19564
|
|
23 11D 0 1.25166 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.72316 0.00000 0.00000 0.01228
|
|
25 11D-1 0.00000 0.00000 0.72316 0.01228 0.00000
|
|
26 11D+2 0.00000 0.00000 0.68892 -0.11121 0.00000
|
|
27 11D-2 0.00000 -0.68892 0.00000 0.00000 -0.11121
|
|
28 12D 0 0.64937 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.40992 0.00000 0.00000 0.50381
|
|
30 12D-1 0.00000 0.00000 0.40992 0.50381 0.00000
|
|
31 12D+2 0.00000 0.00000 0.44451 -0.22330 0.00000
|
|
32 12D-2 0.00000 -0.44451 0.00000 0.00000 -0.22330
|
|
33 13F 0 -0.42917 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.17571 0.00000 0.00000 -0.13671
|
|
35 13F-1 0.00000 0.00000 0.17571 -0.13671 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.23942 0.18998 0.00000
|
|
37 13F-2 0.00000 0.23942 0.00000 0.00000 0.18998
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00887 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.83384 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.00917 0.00000 0.00000 0.36651
|
|
42 14F-1 0.00000 0.00000 0.00917 0.36651 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.95195 0.08770 0.00000
|
|
44 14F-2 0.00000 0.95195 0.00000 0.00000 0.08770
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.60592 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.13200 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.35383 0.00000 0.00000 -0.49652
|
|
49 15G-1 0.00000 0.00000 -0.35383 -0.49652 0.00000
|
|
50 15G+2 0.00000 0.00000 0.46324 -0.28216 0.00000
|
|
51 15G-2 0.00000 -0.46324 0.00000 0.00000 -0.28216
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.06885 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.32314 0.28811 0.00000
|
|
55 15G-4 0.00000 0.32314 0.00000 0.00000 -0.28811
|
|
56 2 Cl 1S 0.01384 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.03247 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.18499 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 1.47901 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -1.96554 0.00000 0.00000 0.00000 0.00000
|
|
61 6S -1.66519 0.00000 0.00000 0.00000 0.00000
|
|
62 7PX 0.00000 0.00204 0.00000 0.00000 -0.00921
|
|
63 7PY 0.00000 0.00000 -0.00204 -0.00921 0.00000
|
|
64 7PZ -0.04426 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.00449 0.00000 0.00000 -0.09170
|
|
66 8PY 0.00000 0.00000 -0.00449 -0.09170 0.00000
|
|
67 8PZ -0.60660 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 -0.02591 0.00000 0.00000 0.17708
|
|
69 9PY 0.00000 0.00000 0.02591 0.17708 0.00000
|
|
70 9PZ 0.46751 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.08862 0.00000 0.00000 -0.29609
|
|
72 10PY 0.00000 0.00000 -0.08862 -0.29609 0.00000
|
|
73 10PZ 2.14892 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 -0.01704 0.00000 0.00000 0.11641
|
|
75 11PY 0.00000 0.00000 0.01704 0.11641 0.00000
|
|
76 11PZ 0.36993 0.00000 0.00000 0.00000 0.00000
|
|
77 12D 0 -0.76036 0.00000 0.00000 0.00000 0.00000
|
|
78 12D+1 0.00000 -0.01962 0.00000 0.00000 0.09347
|
|
79 12D-1 0.00000 0.00000 0.01962 0.09347 0.00000
|
|
80 12D+2 0.00000 0.00000 -0.00839 -0.02280 0.00000
|
|
81 12D-2 0.00000 0.00839 0.00000 0.00000 -0.02280
|
|
82 13D 0 -0.96243 0.00000 0.00000 0.00000 0.00000
|
|
83 13D+1 0.00000 -0.04574 0.00000 0.00000 0.05914
|
|
84 13D-1 0.00000 0.00000 0.04574 0.05914 0.00000
|
|
85 13D+2 0.00000 0.00000 0.05352 0.02961 0.00000
|
|
86 13D-2 0.00000 -0.05352 0.00000 0.00000 0.02961
|
|
87 14D 0 0.37225 0.00000 0.00000 0.00000 0.00000
|
|
88 14D+1 0.00000 0.02960 0.00000 0.00000 -0.02146
|
|
89 14D-1 0.00000 0.00000 -0.02960 -0.02146 0.00000
|
|
90 14D+2 0.00000 0.00000 -0.02779 -0.01359 0.00000
|
|
91 14D-2 0.00000 0.02779 0.00000 0.00000 -0.01359
|
|
92 15F 0 0.40601 0.00000 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 0.02454 0.00000 0.00000 -0.07975
|
|
94 15F-1 0.00000 0.00000 -0.02454 -0.07975 0.00000
|
|
95 15F+2 0.00000 0.00000 -0.05661 0.03054 0.00000
|
|
96 15F-2 0.00000 0.05661 0.00000 0.00000 0.03054
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.01697 0.00000 0.00000 0.00000 0.00000
|
|
99 16F 0 0.17938 0.00000 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 -0.01165 0.00000 0.00000 0.04640
|
|
101 16F-1 0.00000 0.00000 0.01165 0.04640 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00249 -0.03163 0.00000
|
|
103 16F-2 0.00000 -0.00249 0.00000 0.00000 -0.03163
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 -0.00206 0.00000 0.00000 0.00000 0.00000
|
|
106 17G 0 -0.11008 0.00000 0.00000 0.00000 0.00000
|
|
107 17G+1 0.00000 -0.01035 0.00000 0.00000 -0.05891
|
|
108 17G-1 0.00000 0.00000 0.01035 -0.05891 0.00000
|
|
109 17G+2 0.00000 0.00000 0.04373 0.01010 0.00000
|
|
110 17G-2 0.00000 -0.04373 0.00000 0.00000 0.01010
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 -0.02740 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.00021 0.00021 0.00000
|
|
114 17G-4 0.00000 -0.00021 0.00000 0.00000 -0.00021
|
|
115 3 H 1S -0.08358 0.00000 0.09904 0.07175 0.00000
|
|
116 2S -0.34702 0.00000 0.61007 0.07016 0.00000
|
|
117 3S -0.18003 0.00000 1.03344 -0.02223 0.00000
|
|
118 4S 0.04662 0.00000 -0.24811 0.25274 0.00000
|
|
119 5PX 0.00000 0.02908 0.00000 0.00000 0.72474
|
|
120 5PY -0.16874 0.00000 0.54456 -0.09171 0.00000
|
|
121 5PZ 0.19058 0.00000 0.05735 -0.23629 0.00000
|
|
122 6PX 0.00000 0.26397 0.00000 0.00000 -0.68660
|
|
123 6PY 0.20220 0.00000 -0.98751 0.05424 0.00000
|
|
124 6PZ -0.14114 0.00000 -0.34912 0.36080 0.00000
|
|
125 7PX 0.00000 0.23666 0.00000 0.00000 0.66352
|
|
126 7PY -0.15121 0.00000 0.00297 0.08029 0.00000
|
|
127 7PZ 0.15053 0.00000 -0.25483 -0.27264 0.00000
|
|
128 8D 0 -0.09230 0.00000 -0.03060 0.06089 0.00000
|
|
129 8D+1 0.00000 -0.09394 0.00000 0.00000 0.18503
|
|
130 8D-1 -0.06339 0.00000 -0.16610 0.08319 0.00000
|
|
131 8D+2 0.03872 0.00000 -0.08532 -0.12821 0.00000
|
|
132 8D-2 0.00000 0.05120 0.00000 0.00000 0.05230
|
|
133 9D 0 -0.13217 0.00000 -0.34972 -0.27044 0.00000
|
|
134 9D+1 0.00000 -0.12314 0.00000 0.00000 -0.16406
|
|
135 9D-1 -0.23599 0.00000 0.38687 -0.14576 0.00000
|
|
136 9D+2 -0.10186 0.00000 0.07817 0.20675 0.00000
|
|
137 9D-2 0.00000 -0.38660 0.00000 0.00000 -0.27008
|
|
138 10F 0 -0.42326 0.00000 -0.21224 -0.27076 0.00000
|
|
139 10F+1 0.00000 -0.08696 0.00000 0.00000 -0.33695
|
|
140 10F-1 0.22838 0.00000 0.24247 0.40733 0.00000
|
|
141 10F+2 -0.24646 0.00000 0.15379 -0.05243 0.00000
|
|
142 10F-2 0.00000 0.47033 0.00000 0.00000 0.04865
|
|
143 10F+3 0.00000 -0.35264 0.00000 0.00000 -0.35046
|
|
144 10F-3 -0.00908 0.00000 -0.39171 -0.22865 0.00000
|
|
145 4 H 1S -0.08358 -0.08577 -0.04952 -0.03588 0.06214
|
|
146 2S -0.34702 -0.52834 -0.30503 -0.03508 0.06076
|
|
147 3S -0.18003 -0.89499 -0.51672 0.01111 -0.01925
|
|
148 4S 0.04662 0.21487 0.12405 -0.12637 0.21888
|
|
149 5PX -0.14613 -0.40115 -0.24839 0.35353 0.11240
|
|
150 5PY 0.08437 0.24839 0.11433 0.52062 0.35353
|
|
151 5PZ 0.19058 -0.04966 -0.02867 0.11814 -0.20463
|
|
152 6PX 0.17511 0.80663 0.31330 -0.32079 -0.13097
|
|
153 6PY -0.10110 -0.31330 -0.44486 -0.50139 -0.32079
|
|
154 6PZ -0.14114 0.30234 0.17456 -0.18040 0.31246
|
|
155 7PX -0.13095 0.05694 -0.10376 0.25255 0.22610
|
|
156 7PY 0.07560 0.10376 -0.17675 0.51771 0.25255
|
|
157 7PZ 0.15053 0.22069 0.12742 0.13632 -0.23611
|
|
158 8D 0 -0.09230 0.02650 0.01530 -0.03045 0.05274
|
|
159 8D+1 -0.05490 0.10109 0.11260 0.04410 0.10865
|
|
160 8D-1 0.03170 -0.11260 0.02893 0.15957 0.04410
|
|
161 8D+2 -0.01936 -0.01477 -0.05973 0.00717 0.07817
|
|
162 8D-2 0.03353 0.07679 0.01477 0.07817 -0.08309
|
|
163 9D 0 -0.13217 0.30287 0.17486 0.13522 -0.23421
|
|
164 9D+1 -0.20437 -0.32094 -0.11420 -0.00793 -0.15033
|
|
165 9D-1 0.11799 0.11420 0.18908 -0.15949 -0.00793
|
|
166 9D+2 0.05093 -0.13355 0.30950 -0.15088 -0.20647
|
|
167 9D-2 -0.08821 -0.15528 0.13355 -0.20647 0.08754
|
|
168 10F 0 -0.42326 0.18380 0.10612 0.13538 -0.23448
|
|
169 10F+1 0.19779 -0.20359 -0.06734 -0.32228 0.22126
|
|
170 10F-1 -0.11419 0.06734 0.12583 -0.15088 -0.32228
|
|
171 10F+2 0.12323 0.27025 -0.31430 0.02338 0.04377
|
|
172 10F-2 -0.21344 0.00224 -0.27025 0.04377 -0.02716
|
|
173 10F+3 0.00000 0.17632 -0.30540 0.30351 0.17523
|
|
174 10F-3 -0.00908 0.33923 0.19585 0.11432 -0.19801
|
|
175 5 H 1S -0.08358 0.08577 -0.04952 -0.03588 -0.06214
|
|
176 2S -0.34702 0.52834 -0.30503 -0.03508 -0.06076
|
|
177 3S -0.18003 0.89499 -0.51672 0.01111 0.01925
|
|
178 4S 0.04662 -0.21487 0.12405 -0.12637 -0.21888
|
|
179 5PX 0.14613 -0.40115 0.24839 -0.35353 0.11240
|
|
180 5PY 0.08437 -0.24839 0.11433 0.52062 -0.35353
|
|
181 5PZ 0.19058 0.04966 -0.02867 0.11814 0.20463
|
|
182 6PX -0.17511 0.80663 -0.31330 0.32079 -0.13097
|
|
183 6PY -0.10110 0.31330 -0.44486 -0.50139 0.32079
|
|
184 6PZ -0.14114 -0.30234 0.17456 -0.18040 -0.31246
|
|
185 7PX 0.13095 0.05694 0.10376 -0.25255 0.22610
|
|
186 7PY 0.07560 -0.10376 -0.17675 0.51771 -0.25255
|
|
187 7PZ 0.15053 -0.22069 0.12742 0.13632 0.23611
|
|
188 8D 0 -0.09230 -0.02650 0.01530 -0.03045 -0.05274
|
|
189 8D+1 0.05490 0.10109 -0.11260 -0.04410 0.10865
|
|
190 8D-1 0.03170 0.11260 0.02893 0.15957 -0.04410
|
|
191 8D+2 -0.01936 0.01477 -0.05973 0.00717 -0.07817
|
|
192 8D-2 -0.03353 0.07679 -0.01477 -0.07817 -0.08309
|
|
193 9D 0 -0.13217 -0.30287 0.17486 0.13522 0.23421
|
|
194 9D+1 0.20437 -0.32094 0.11420 0.00793 -0.15033
|
|
195 9D-1 0.11799 -0.11420 0.18908 -0.15949 0.00793
|
|
196 9D+2 0.05093 0.13355 0.30950 -0.15088 0.20647
|
|
197 9D-2 0.08821 -0.15528 -0.13355 0.20647 0.08754
|
|
198 10F 0 -0.42326 -0.18380 0.10612 0.13538 0.23448
|
|
199 10F+1 -0.19779 -0.20359 0.06734 0.32228 0.22126
|
|
200 10F-1 -0.11419 -0.06734 0.12583 -0.15088 0.32228
|
|
201 10F+2 0.12323 -0.27025 -0.31430 0.02338 -0.04377
|
|
202 10F-2 0.21344 0.00224 0.27025 -0.04377 -0.02716
|
|
203 10F+3 0.00000 0.17632 0.30540 -0.30351 0.17523
|
|
204 10F-3 -0.00908 -0.33923 0.19585 0.11432 0.19801
|
|
166 167 168 169 170
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 7.89261 7.93461 7.93461 7.98176 8.08385
|
|
1 1 C 1S 0.05535 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.12847 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.53312 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.14395 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.58635 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.06472 0.00000 0.00000 -0.13962
|
|
7 6PY 0.00000 0.00000 0.06472 0.00000 0.00000
|
|
8 6PZ 0.10918 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.01828 0.00000 0.00000 -0.21950
|
|
10 7PY 0.00000 0.00000 -0.01828 0.00000 0.00000
|
|
11 7PZ -0.62959 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.37162 0.00000 0.00000 -0.73965
|
|
13 8PY 0.00000 0.00000 -0.37162 0.00000 0.00000
|
|
14 8PZ 2.69739 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.12557 0.00000 0.00000 0.19339
|
|
16 9PY 0.00000 0.00000 -0.12557 0.00000 0.00000
|
|
17 9PZ 0.10416 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.49927 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.34740 0.00000 0.00000 0.23531
|
|
20 10D-1 0.00000 0.00000 0.34740 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.33847 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.33847 0.00000 0.00000 0.34364
|
|
23 11D 0 1.24371 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.06641 0.00000 0.00000 0.01937
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25 11D-1 0.00000 0.00000 0.06641 0.00000 0.00000
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26 11D+2 0.00000 0.00000 -0.40394 0.00000 0.00000
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27 11D-2 0.00000 -0.40394 0.00000 0.00000 0.23122
|
|
28 12D 0 1.06104 0.00000 0.00000 0.00000 0.00000
|
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29 12D+1 0.00000 0.03809 0.00000 0.00000 0.28171
|
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30 12D-1 0.00000 0.00000 0.03809 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.18641 0.00000 0.00000
|
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32 12D-2 0.00000 0.18641 0.00000 0.00000 0.33579
|
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33 13F 0 0.32570 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 -0.36498 0.00000 0.00000 -0.18701
|
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35 13F-1 0.00000 0.00000 -0.36498 0.00000 0.00000
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36 13F+2 0.00000 0.00000 -0.11987 0.00000 0.00000
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37 13F-2 0.00000 -0.11987 0.00000 0.00000 -0.53398
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38 13F+3 0.00000 0.00000 0.00000 0.60968 0.00000
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39 13F-3 0.44560 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.90466 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.12126 0.00000 0.00000 0.41904
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42 14F-1 0.00000 0.00000 0.12126 0.00000 0.00000
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43 14F+2 0.00000 0.00000 -0.10474 0.00000 0.00000
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44 14F-2 0.00000 -0.10474 0.00000 0.00000 0.29951
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45 14F+3 0.00000 0.00000 0.00000 -0.29583 0.00000
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46 14F-3 0.24480 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.36839 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.26237 0.00000 0.00000 -0.36950
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49 15G-1 0.00000 0.00000 0.26237 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.34071 0.00000 0.00000
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51 15G-2 0.00000 0.34071 0.00000 0.00000 -0.10288
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52 15G+3 0.00000 0.00000 0.00000 -0.18807 0.00000
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53 15G-3 0.04271 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 -0.37764 0.00000 0.00000
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55 15G-4 0.00000 0.37764 0.00000 0.00000 -0.20812
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56 2 Cl 1S 0.01313 0.00000 0.00000 0.00000 0.00000
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57 2S -0.02879 0.00000 0.00000 0.00000 0.00000
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58 3S 0.17815 0.00000 0.00000 0.00000 0.00000
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59 4S 1.39815 0.00000 0.00000 0.00000 0.00000
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60 5S -1.71839 0.00000 0.00000 0.00000 0.00000
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61 6S -2.00191 0.00000 0.00000 0.00000 0.00000
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62 7PX 0.00000 0.01028 0.00000 0.00000 -0.00349
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63 7PY 0.00000 0.00000 0.01028 0.00000 0.00000
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64 7PZ -0.02647 0.00000 0.00000 0.00000 0.00000
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65 8PX 0.00000 0.07855 0.00000 0.00000 -0.02639
|
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66 8PY 0.00000 0.00000 0.07855 0.00000 0.00000
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|
67 8PZ -0.43175 0.00000 0.00000 0.00000 0.00000
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|
68 9PX 0.00000 -0.14731 0.00000 0.00000 0.07483
|
|
69 9PY 0.00000 0.00000 -0.14731 0.00000 0.00000
|
|
70 9PZ 0.12249 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.10229 0.00000 0.00000 -0.19404
|
|
72 10PY 0.00000 0.00000 0.10229 0.00000 0.00000
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73 10PZ 2.51853 0.00000 0.00000 0.00000 0.00000
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|
74 11PX 0.00000 0.05413 0.00000 0.00000 -0.07215
|
|
75 11PY 0.00000 0.00000 0.05413 0.00000 0.00000
|
|
76 11PZ 0.52120 0.00000 0.00000 0.00000 0.00000
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|
77 12D 0 -1.08125 0.00000 0.00000 0.00000 0.00000
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|
78 12D+1 0.00000 -0.11158 0.00000 0.00000 0.16139
|
|
79 12D-1 0.00000 0.00000 -0.11158 0.00000 0.00000
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|
80 12D+2 0.00000 0.00000 -0.06337 0.00000 0.00000
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|
81 12D-2 0.00000 -0.06337 0.00000 0.00000 -0.07975
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|
82 13D 0 -0.92846 0.00000 0.00000 0.00000 0.00000
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|
83 13D+1 0.00000 0.06132 0.00000 0.00000 0.02031
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|
84 13D-1 0.00000 0.00000 0.06132 0.00000 0.00000
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|
85 13D+2 0.00000 0.00000 0.01457 0.00000 0.00000
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|
86 13D-2 0.00000 0.01457 0.00000 0.00000 0.02693
|
|
87 14D 0 0.38397 0.00000 0.00000 0.00000 0.00000
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|
88 14D+1 0.00000 -0.00580 0.00000 0.00000 -0.00511
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|
89 14D-1 0.00000 0.00000 -0.00580 0.00000 0.00000
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|
90 14D+2 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
91 14D-2 0.00000 0.00126 0.00000 0.00000 -0.00766
|
|
92 15F 0 0.59071 0.00000 0.00000 0.00000 0.00000
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|
93 15F+1 0.00000 0.05959 0.00000 0.00000 -0.06895
|
|
94 15F-1 0.00000 0.00000 0.05959 0.00000 0.00000
|
|
95 15F+2 0.00000 0.00000 0.07552 0.00000 0.00000
|
|
96 15F-2 0.00000 0.07552 0.00000 0.00000 0.10554
|
|
97 15F+3 0.00000 0.00000 0.00000 0.07974 0.00000
|
|
98 15F-3 0.04228 0.00000 0.00000 0.00000 0.00000
|
|
99 16F 0 0.18327 0.00000 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 -0.05947 0.00000 0.00000 0.01513
|
|
101 16F-1 0.00000 0.00000 -0.05947 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00000 -0.02686 0.00000 0.00000
|
|
103 16F-2 0.00000 -0.02686 0.00000 0.00000 -0.04889
|
|
104 16F+3 0.00000 0.00000 0.00000 -0.04891 0.00000
|
|
105 16F-3 -0.02696 0.00000 0.00000 0.00000 0.00000
|
|
106 17G 0 -0.30065 0.00000 0.00000 0.00000 0.00000
|
|
107 17G+1 0.00000 0.00483 0.00000 0.00000 -0.02674
|
|
108 17G-1 0.00000 0.00000 0.00483 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 -0.05386 0.00000 0.00000
|
|
110 17G-2 0.00000 -0.05386 0.00000 0.00000 -0.03888
|
|
111 17G+3 0.00000 0.00000 0.00000 -0.06316 0.00000
|
|
112 17G-3 -0.01828 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.00359 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00359 0.00000 0.00000 -0.00715
|
|
115 3 H 1S -0.03540 0.00000 0.05859 0.00000 0.00000
|
|
116 2S 0.00547 0.00000 0.02205 0.00000 0.00000
|
|
117 3S 0.79113 0.00000 0.10552 0.00000 0.00000
|
|
118 4S 0.01743 0.00000 -0.04145 0.00000 0.00000
|
|
119 5PX 0.00000 0.08258 0.00000 0.61105 -0.45088
|
|
120 5PY 0.20595 0.00000 -0.03306 0.00000 0.00000
|
|
121 5PZ 0.45102 0.00000 -0.53007 0.00000 0.00000
|
|
122 6PX 0.00000 0.10299 0.00000 -0.58192 0.43631
|
|
123 6PY -0.28248 0.00000 0.04454 0.00000 0.00000
|
|
124 6PZ -0.32384 0.00000 0.40808 0.00000 0.00000
|
|
125 7PX 0.00000 0.16757 0.00000 0.43316 -0.54571
|
|
126 7PY -0.19074 0.00000 0.09200 0.00000 0.00000
|
|
127 7PZ 0.58331 0.00000 -0.40632 0.00000 0.00000
|
|
128 8D 0 -0.09270 0.00000 -0.15890 0.00000 0.00000
|
|
129 8D+1 0.00000 -0.11128 0.00000 -0.36571 0.14884
|
|
130 8D-1 0.06914 0.00000 -0.34356 0.00000 0.00000
|
|
131 8D+2 -0.07658 0.00000 0.21421 0.00000 0.00000
|
|
132 8D-2 0.00000 0.07586 0.00000 0.16217 -0.15982
|
|
133 9D 0 0.26663 0.00000 0.08875 0.00000 0.00000
|
|
134 9D+1 0.00000 0.37329 0.00000 0.18439 -0.20884
|
|
135 9D-1 -0.24178 0.00000 0.57139 0.00000 0.00000
|
|
136 9D+2 -0.12195 0.00000 -0.21248 0.00000 0.00000
|
|
137 9D-2 0.00000 -0.29617 0.00000 -0.39906 0.37198
|
|
138 10F 0 0.12108 0.00000 0.35682 0.00000 0.00000
|
|
139 10F+1 0.00000 0.11921 0.00000 -0.13595 -0.11959
|
|
140 10F-1 -0.33617 0.00000 0.14212 0.00000 0.00000
|
|
141 10F+2 -0.11759 0.00000 0.36749 0.00000 0.00000
|
|
142 10F-2 0.00000 -0.47368 0.00000 -0.14230 0.09689
|
|
143 10F+3 0.00000 -0.22728 0.00000 -0.32802 0.39299
|
|
144 10F-3 0.25174 0.00000 0.34311 0.00000 0.00000
|
|
145 4 H 1S -0.03540 0.05074 -0.02929 0.00000 -0.17120
|
|
146 2S 0.00547 0.01909 -0.01102 0.00000 0.14081
|
|
147 3S 0.79113 0.09139 -0.05276 0.00000 1.35624
|
|
148 4S 0.01743 -0.03590 0.02072 0.00000 0.09793
|
|
149 5PX 0.17836 -0.00415 0.05008 -0.30553 -0.47194
|
|
150 5PY -0.10298 0.05008 0.05367 -0.52919 0.01216
|
|
151 5PZ 0.45102 -0.45906 0.26504 0.00000 -0.35103
|
|
152 6PX -0.24464 0.05915 0.02531 0.29096 0.31345
|
|
153 6PY 0.14124 0.02531 0.08838 0.50396 0.07093
|
|
154 6PZ -0.32384 0.35340 -0.20404 0.00000 0.52184
|
|
155 7PX -0.16518 0.11089 0.03272 -0.21658 -1.08258
|
|
156 7PY 0.09537 0.03272 0.14868 -0.37513 0.30996
|
|
157 7PZ 0.58331 -0.35188 0.20316 0.00000 0.02604
|
|
158 8D 0 -0.09270 -0.13761 0.07945 0.00000 0.10239
|
|
159 8D+1 0.05987 -0.28549 0.10058 0.18286 0.04256
|
|
160 8D-1 -0.03457 0.10058 -0.16935 0.31671 0.06136
|
|
161 8D+2 0.03829 -0.05991 0.11045 -0.14044 -0.21036
|
|
162 8D-2 -0.06632 0.17962 -0.05991 -0.08109 0.20454
|
|
163 9D 0 0.26663 0.07686 -0.04438 0.00000 -0.44766
|
|
164 9D+1 -0.20939 0.52187 -0.08578 -0.09220 -0.21869
|
|
165 9D-1 0.12089 -0.08578 0.42281 -0.15969 0.00568
|
|
166 9D+2 0.06097 -0.03624 -0.27525 0.34560 0.36125
|
|
167 9D-2 -0.10561 -0.23340 -0.03624 0.19953 -0.25372
|
|
168 10F 0 0.12108 0.30902 -0.17841 0.00000 -0.17277
|
|
169 10F+1 -0.29113 0.13639 -0.00992 0.06797 0.36627
|
|
170 10F-1 0.16808 -0.00992 0.12494 0.11774 -0.28051
|
|
171 10F+2 0.05879 -0.36424 -0.26339 0.12323 0.09097
|
|
172 10F-2 -0.10183 0.15719 -0.36424 0.07115 -0.06066
|
|
173 10F+3 0.00000 0.11364 0.19683 -0.32802 -0.19650
|
|
174 10F-3 0.25174 0.29714 -0.17155 0.00000 0.02909
|
|
175 5 H 1S -0.03540 -0.05074 -0.02929 0.00000 0.17120
|
|
176 2S 0.00547 -0.01909 -0.01102 0.00000 -0.14081
|
|
177 3S 0.79113 -0.09139 -0.05276 0.00000 -1.35624
|
|
178 4S 0.01743 0.03590 0.02072 0.00000 -0.09793
|
|
179 5PX -0.17836 -0.00415 -0.05008 -0.30553 -0.47194
|
|
180 5PY -0.10298 -0.05008 0.05367 0.52919 -0.01216
|
|
181 5PZ 0.45102 0.45906 0.26504 0.00000 0.35103
|
|
182 6PX 0.24464 0.05915 -0.02531 0.29096 0.31345
|
|
183 6PY 0.14124 -0.02531 0.08838 -0.50396 -0.07093
|
|
184 6PZ -0.32384 -0.35340 -0.20404 0.00000 -0.52184
|
|
185 7PX 0.16518 0.11089 -0.03272 -0.21658 -1.08258
|
|
186 7PY 0.09537 -0.03272 0.14868 0.37513 -0.30996
|
|
187 7PZ 0.58331 0.35188 0.20316 0.00000 -0.02604
|
|
188 8D 0 -0.09270 0.13761 0.07945 0.00000 -0.10239
|
|
189 8D+1 -0.05987 -0.28549 -0.10058 0.18286 0.04256
|
|
190 8D-1 -0.03457 -0.10058 -0.16935 -0.31671 -0.06136
|
|
191 8D+2 0.03829 0.05991 0.11045 0.14044 0.21036
|
|
192 8D-2 0.06632 0.17962 0.05991 -0.08109 0.20454
|
|
193 9D 0 0.26663 -0.07686 -0.04438 0.00000 0.44766
|
|
194 9D+1 0.20939 0.52187 0.08578 -0.09220 -0.21869
|
|
195 9D-1 0.12089 0.08578 0.42281 0.15969 -0.00568
|
|
196 9D+2 0.06097 0.03624 -0.27525 -0.34560 -0.36125
|
|
197 9D-2 0.10561 -0.23340 0.03624 0.19953 -0.25372
|
|
198 10F 0 0.12108 -0.30902 -0.17841 0.00000 0.17277
|
|
199 10F+1 0.29113 0.13639 0.00992 0.06797 0.36627
|
|
200 10F-1 0.16808 0.00992 0.12494 -0.11774 0.28051
|
|
201 10F+2 0.05879 0.36424 -0.26339 -0.12323 -0.09097
|
|
202 10F-2 0.10183 0.15719 0.36424 0.07115 -0.06066
|
|
203 10F+3 0.00000 0.11364 -0.19683 -0.32802 -0.19650
|
|
204 10F-3 0.25174 -0.29714 -0.17155 0.00000 -0.02909
|
|
171 172 173 174 175
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 8.08385 8.14170 8.22266 8.22266 8.29306
|
|
1 1 C 1S 0.00000 0.05667 0.00000 0.00000 -0.02124
|
|
2 2S 0.00000 -0.15024 0.00000 0.00000 0.20349
|
|
3 3S 0.00000 -1.85263 0.00000 0.00000 0.70068
|
|
4 4S 0.00000 3.65858 0.00000 0.00000 7.26814
|
|
5 5S 0.00000 0.47222 0.00000 0.00000 3.12908
|
|
6 6PX 0.00000 0.00000 -0.20019 0.00000 0.00000
|
|
7 6PY -0.13962 0.00000 0.00000 -0.20019 0.00000
|
|
8 6PZ 0.00000 -0.21889 0.00000 0.00000 0.11500
|
|
9 7PX 0.00000 0.00000 1.66716 0.00000 0.00000
|
|
10 7PY -0.21950 0.00000 0.00000 1.66716 0.00000
|
|
11 7PZ 0.00000 0.50899 0.00000 0.00000 -1.14779
|
|
12 8PX 0.00000 0.00000 0.04016 0.00000 0.00000
|
|
13 8PY -0.73965 0.00000 0.00000 0.04016 0.00000
|
|
14 8PZ 0.00000 1.36782 0.00000 0.00000 -0.14020
|
|
15 9PX 0.00000 0.00000 0.29033 0.00000 0.00000
|
|
16 9PY 0.19339 0.00000 0.00000 0.29033 0.00000
|
|
17 9PZ 0.00000 0.41738 0.00000 0.00000 -0.02583
|
|
18 10D 0 0.00000 -0.33911 0.00000 0.00000 -0.68839
|
|
19 10D+1 0.00000 0.00000 -0.22928 0.00000 0.00000
|
|
20 10D-1 0.23531 0.00000 0.00000 -0.22928 0.00000
|
|
21 10D+2 0.34364 0.00000 0.00000 -0.48058 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.48058 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.43082 0.00000 0.00000 0.68256
|
|
24 11D+1 0.00000 0.00000 -0.14722 0.00000 0.00000
|
|
25 11D-1 0.01937 0.00000 0.00000 -0.14722 0.00000
|
|
26 11D+2 0.23122 0.00000 0.00000 1.06381 0.00000
|
|
27 11D-2 0.00000 0.00000 1.06381 0.00000 0.00000
|
|
28 12D 0 0.00000 0.41124 0.00000 0.00000 0.06610
|
|
29 12D+1 0.00000 0.00000 -0.45386 0.00000 0.00000
|
|
30 12D-1 0.28171 0.00000 0.00000 -0.45386 0.00000
|
|
31 12D+2 0.33579 0.00000 0.00000 1.01564 0.00000
|
|
32 12D-2 0.00000 0.00000 1.01564 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.35729 0.00000 0.00000 0.09827
|
|
34 13F+1 0.00000 0.00000 -0.38937 0.00000 0.00000
|
|
35 13F-1 -0.18701 0.00000 0.00000 -0.38937 0.00000
|
|
36 13F+2 -0.53398 0.00000 0.00000 -0.08758 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.08758 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.18488 0.00000 0.00000 -0.42553
|
|
40 14F 0 0.00000 1.09951 0.00000 0.00000 0.59728
|
|
41 14F+1 0.00000 0.00000 0.27006 0.00000 0.00000
|
|
42 14F-1 0.41904 0.00000 0.00000 0.27006 0.00000
|
|
43 14F+2 0.29951 0.00000 0.00000 0.33716 0.00000
|
|
44 14F-2 0.00000 0.00000 0.33716 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.20673 0.00000 0.00000 -0.25288
|
|
47 15G 0 0.00000 0.57522 0.00000 0.00000 0.14488
|
|
48 15G+1 0.00000 0.00000 0.23480 0.00000 0.00000
|
|
49 15G-1 -0.36950 0.00000 0.00000 0.23480 0.00000
|
|
50 15G+2 -0.10288 0.00000 0.00000 -0.31520 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.31520 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.13092 0.00000 0.00000 0.48094
|
|
54 15G+4 0.20812 0.00000 0.00000 0.31741 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.31741 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.01050 0.00000 0.00000 0.00652
|
|
57 2S 0.00000 0.03368 0.00000 0.00000 0.00301
|
|
58 3S 0.00000 0.14198 0.00000 0.00000 0.08950
|
|
59 4S 0.00000 1.10986 0.00000 0.00000 0.68862
|
|
60 5S 0.00000 -2.34282 0.00000 0.00000 -0.92246
|
|
61 6S 0.00000 0.15721 0.00000 0.00000 -1.05593
|
|
62 7PX 0.00000 0.00000 0.01788 0.00000 0.00000
|
|
63 7PY -0.00349 0.00000 0.00000 0.01788 0.00000
|
|
64 7PZ 0.00000 -0.12741 0.00000 0.00000 -0.03063
|
|
65 8PX 0.00000 0.00000 0.14260 0.00000 0.00000
|
|
66 8PY -0.02639 0.00000 0.00000 0.14260 0.00000
|
|
67 8PZ 0.00000 -1.03877 0.00000 0.00000 -0.29788
|
|
68 9PX 0.00000 0.00000 -0.27090 0.00000 0.00000
|
|
69 9PY 0.07483 0.00000 0.00000 -0.27090 0.00000
|
|
70 9PZ 0.00000 1.69200 0.00000 0.00000 0.25442
|
|
71 10PX 0.00000 0.00000 0.25602 0.00000 0.00000
|
|
72 10PY -0.19404 0.00000 0.00000 0.25602 0.00000
|
|
73 10PZ 0.00000 0.36860 0.00000 0.00000 1.14063
|
|
74 11PX 0.00000 0.00000 0.04378 0.00000 0.00000
|
|
75 11PY -0.07215 0.00000 0.00000 0.04378 0.00000
|
|
76 11PZ 0.00000 -0.13263 0.00000 0.00000 0.26952
|
|
77 12D 0 0.00000 0.22914 0.00000 0.00000 -0.45184
|
|
78 12D+1 0.00000 0.00000 -0.23553 0.00000 0.00000
|
|
79 12D-1 0.16139 0.00000 0.00000 -0.23553 0.00000
|
|
80 12D+2 -0.07975 0.00000 0.00000 -0.20539 0.00000
|
|
81 12D-2 0.00000 0.00000 -0.20539 0.00000 0.00000
|
|
82 13D 0 0.00000 -1.00441 0.00000 0.00000 -0.53336
|
|
83 13D+1 0.00000 0.00000 0.12111 0.00000 0.00000
|
|
84 13D-1 0.02031 0.00000 0.00000 0.12111 0.00000
|
|
85 13D+2 0.02693 0.00000 0.00000 0.02196 0.00000
|
|
86 13D-2 0.00000 0.00000 0.02196 0.00000 0.00000
|
|
87 14D 0 0.00000 0.29678 0.00000 0.00000 0.19148
|
|
88 14D+1 0.00000 0.00000 -0.03248 0.00000 0.00000
|
|
89 14D-1 -0.00511 0.00000 0.00000 -0.03248 0.00000
|
|
90 14D+2 -0.00766 0.00000 0.00000 0.00918 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00918 0.00000 0.00000
|
|
92 15F 0 0.00000 0.04378 0.00000 0.00000 0.29226
|
|
93 15F+1 0.00000 0.00000 0.09625 0.00000 0.00000
|
|
94 15F-1 -0.06895 0.00000 0.00000 0.09625 0.00000
|
|
95 15F+2 0.10554 0.00000 0.00000 0.25447 0.00000
|
|
96 15F-2 0.00000 0.00000 0.25447 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 -0.05460 0.00000 0.00000 -0.00095
|
|
99 16F 0 0.00000 0.28078 0.00000 0.00000 0.11705
|
|
100 16F+1 0.00000 0.00000 -0.08511 0.00000 0.00000
|
|
101 16F-1 0.01513 0.00000 0.00000 -0.08511 0.00000
|
|
102 16F+2 -0.04889 0.00000 0.00000 -0.09170 0.00000
|
|
103 16F-2 0.00000 0.00000 -0.09170 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.02834 0.00000 0.00000 -0.00735
|
|
106 17G 0 0.00000 -0.14352 0.00000 0.00000 -0.15551
|
|
107 17G+1 0.00000 0.00000 0.02920 0.00000 0.00000
|
|
108 17G-1 -0.02674 0.00000 0.00000 0.02920 0.00000
|
|
109 17G+2 -0.03888 0.00000 0.00000 -0.12588 0.00000
|
|
110 17G-2 0.00000 0.00000 -0.12588 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.04019 0.00000 0.00000 0.00962
|
|
113 17G+4 0.00715 0.00000 0.00000 0.00002 0.00000
|
|
114 17G-4 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
115 3 H 1S -0.19768 0.06463 0.00000 -0.03510 0.17960
|
|
116 2S 0.16259 -0.22498 0.00000 0.24126 -0.58980
|
|
117 3S 1.56606 -0.61320 0.00000 -0.44429 -2.46082
|
|
118 4S 0.11308 -0.02952 0.00000 -0.45048 -0.42838
|
|
119 5PX 0.00000 0.00000 -0.13278 0.00000 0.00000
|
|
120 5PY -0.47897 -0.05107 0.00000 0.20785 0.23549
|
|
121 5PZ -0.40533 -0.36195 0.00000 -0.54827 -0.17628
|
|
122 6PX 0.00000 0.00000 -0.14393 0.00000 0.00000
|
|
123 6PY 0.27250 0.09341 0.00000 0.07277 0.38016
|
|
124 6PZ 0.60257 0.23265 0.00000 0.74556 0.12507
|
|
125 7PX 0.00000 0.00000 -0.84670 0.00000 0.00000
|
|
126 7PY -1.26154 0.20135 0.00000 0.93511 1.43203
|
|
127 7PZ 0.03006 -0.64365 0.00000 -0.13449 -0.44026
|
|
128 8D 0 0.11823 0.15945 0.00000 0.08738 -0.30662
|
|
129 8D+1 0.00000 0.00000 0.04880 0.00000 0.00000
|
|
130 8D-1 0.00713 -0.17279 0.00000 -0.09700 -0.18088
|
|
131 8D+2 0.32599 -0.09129 0.00000 -0.37167 -0.16885
|
|
132 8D-2 0.00000 0.00000 -0.31447 0.00000 0.00000
|
|
133 9D 0 -0.51692 -0.15236 0.00000 0.31495 0.45287
|
|
134 9D+1 0.00000 0.00000 -0.49206 0.00000 0.00000
|
|
135 9D-1 -0.22197 0.52562 0.00000 0.30038 0.32745
|
|
136 9D+2 -0.46228 -0.26194 0.00000 0.75932 0.76077
|
|
137 9D-2 0.00000 0.00000 0.69295 0.00000 0.00000
|
|
138 10F 0 -0.19950 0.17603 0.00000 0.29822 0.14197
|
|
139 10F+1 0.00000 0.00000 -0.13269 0.00000 0.00000
|
|
140 10F-1 0.52823 0.22735 0.00000 -0.09698 -0.10974
|
|
141 10F+2 -0.11318 0.22561 0.00000 0.38220 0.19206
|
|
142 10F-2 0.00000 0.00000 0.55037 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 0.23391 0.00000 0.00000
|
|
144 10F-3 0.03359 0.45560 0.00000 -0.33857 -0.47540
|
|
145 4 H 1S 0.09884 0.06463 -0.03040 0.01755 0.17960
|
|
146 2S -0.08130 -0.22498 0.20894 -0.12063 -0.58980
|
|
147 3S -0.78303 -0.61320 -0.38477 0.22214 -2.46082
|
|
148 4S -0.05654 -0.02952 -0.39013 0.22524 -0.42838
|
|
149 5PX 0.01216 -0.04423 0.12269 -0.14750 0.20394
|
|
150 5PY -0.45790 0.02554 -0.14750 -0.04763 -0.11774
|
|
151 5PZ 0.20267 -0.36195 -0.47482 0.27414 -0.17628
|
|
152 6PX 0.07093 0.08089 0.01860 -0.09384 0.32923
|
|
153 6PY 0.39536 -0.04670 -0.09384 -0.08976 -0.19008
|
|
154 6PZ -0.30128 0.23265 0.64568 -0.37278 0.12507
|
|
155 7PX 0.30996 0.17437 0.48966 -0.77154 1.24018
|
|
156 7PY -0.72467 -0.10068 -0.77154 -0.40125 -0.71602
|
|
157 7PZ -0.01503 -0.64365 -0.11647 0.06724 -0.44026
|
|
158 8D 0 -0.05912 0.15945 0.07567 -0.04369 -0.30662
|
|
159 8D+1 0.06136 -0.14964 -0.06055 0.06313 -0.15665
|
|
160 8D-1 0.11341 0.08639 0.06313 0.01235 0.09044
|
|
161 8D+2 -0.03837 0.04565 0.02477 -0.32877 0.08443
|
|
162 8D-2 -0.21036 -0.07906 -0.35737 0.02477 -0.14623
|
|
163 9D 0 0.25846 -0.15236 0.27276 -0.15748 0.45287
|
|
164 9D+1 0.00568 0.45520 0.10227 -0.34314 0.28358
|
|
165 9D-1 -0.21212 -0.26281 -0.34314 -0.29395 -0.16373
|
|
166 9D+2 0.16341 0.13097 -0.02874 0.70954 -0.38038
|
|
167 9D-2 0.36125 -0.22685 0.74273 -0.02874 0.65884
|
|
168 10F 0 0.09975 0.17603 0.25827 -0.14911 0.14197
|
|
169 10F+1 -0.28051 0.19689 -0.10591 -0.01547 -0.09503
|
|
170 10F-1 0.04236 -0.11368 -0.01547 -0.12376 0.05487
|
|
171 10F+2 0.04438 -0.11280 0.07282 0.50833 -0.09603
|
|
172 10F-2 0.09097 0.19538 0.42424 0.07282 0.16633
|
|
173 10F+3 -0.34034 0.00000 -0.11695 -0.20257 0.00000
|
|
174 10F-3 -0.01679 0.45560 -0.29321 0.16928 -0.47540
|
|
175 5 H 1S 0.09884 0.06463 0.03040 0.01755 0.17960
|
|
176 2S -0.08130 -0.22498 -0.20894 -0.12063 -0.58980
|
|
177 3S -0.78303 -0.61320 0.38477 0.22214 -2.46082
|
|
178 4S -0.05654 -0.02952 0.39013 0.22524 -0.42838
|
|
179 5PX -0.01216 0.04423 0.12269 0.14750 -0.20394
|
|
180 5PY -0.45790 0.02554 0.14750 -0.04763 -0.11774
|
|
181 5PZ 0.20267 -0.36195 0.47482 0.27414 -0.17628
|
|
182 6PX -0.07093 -0.08089 0.01860 0.09384 -0.32923
|
|
183 6PY 0.39536 -0.04670 0.09384 -0.08976 -0.19008
|
|
184 6PZ -0.30128 0.23265 -0.64568 -0.37278 0.12507
|
|
185 7PX -0.30996 -0.17437 0.48966 0.77154 -1.24018
|
|
186 7PY -0.72467 -0.10068 0.77154 -0.40125 -0.71602
|
|
187 7PZ -0.01503 -0.64365 0.11647 0.06724 -0.44026
|
|
188 8D 0 -0.05912 0.15945 -0.07567 -0.04369 -0.30662
|
|
189 8D+1 -0.06136 0.14964 -0.06055 -0.06313 0.15665
|
|
190 8D-1 0.11341 0.08639 -0.06313 0.01235 0.09044
|
|
191 8D+2 -0.03837 0.04565 -0.02477 -0.32877 0.08443
|
|
192 8D-2 0.21036 0.07906 -0.35737 -0.02477 0.14623
|
|
193 9D 0 0.25846 -0.15236 -0.27276 -0.15748 0.45287
|
|
194 9D+1 -0.00568 -0.45520 0.10227 0.34314 -0.28358
|
|
195 9D-1 -0.21212 -0.26281 0.34314 -0.29395 -0.16373
|
|
196 9D+2 0.16341 0.13097 0.02874 0.70954 -0.38038
|
|
197 9D-2 -0.36125 0.22685 0.74273 0.02874 -0.65884
|
|
198 10F 0 0.09975 0.17603 -0.25827 -0.14911 0.14197
|
|
199 10F+1 0.28051 -0.19689 -0.10591 0.01547 0.09503
|
|
200 10F-1 0.04236 -0.11368 0.01547 -0.12376 0.05487
|
|
201 10F+2 0.04438 -0.11280 -0.07282 0.50833 -0.09603
|
|
202 10F-2 -0.09097 -0.19538 0.42424 -0.07282 -0.16633
|
|
203 10F+3 0.34034 0.00000 -0.11695 0.20257 0.00000
|
|
204 10F-3 -0.01679 0.45560 0.29321 0.16928 -0.47540
|
|
176 177 178 179 180
|
|
(E)--V (E)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 8.63353 8.63353 8.68882 8.70451 8.70860
|
|
1 1 C 1S 0.00000 0.00000 0.01641 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.04666 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.67906 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 7.75533 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.70828 0.00000 0.00000
|
|
6 6PX -0.32824 0.00000 0.00000 0.00000 0.04659
|
|
7 6PY 0.00000 -0.32824 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.38755 0.00000 0.00000
|
|
9 7PX 0.93682 0.00000 0.00000 0.00000 -0.12500
|
|
10 7PY 0.00000 0.93682 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.95972 0.00000 0.00000
|
|
12 8PX 0.49448 0.00000 0.00000 0.00000 -1.36889
|
|
13 8PY 0.00000 0.49448 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.00392 0.00000 0.00000
|
|
15 9PX -0.02768 0.00000 0.00000 0.00000 -0.06297
|
|
16 9PY 0.00000 -0.02768 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.03144 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.34176 0.00000 0.00000
|
|
19 10D+1 -0.01702 0.00000 0.00000 0.00000 0.00830
|
|
20 10D-1 0.00000 -0.01702 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.18566 0.00000 0.00000 0.00000
|
|
22 10D-2 0.18566 0.00000 0.00000 0.00000 0.11251
|
|
23 11D 0 0.00000 0.00000 -0.70928 0.00000 0.00000
|
|
24 11D+1 -0.22392 0.00000 0.00000 0.00000 0.07810
|
|
25 11D-1 0.00000 -0.22392 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.43697 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.43697 0.00000 0.00000 0.00000 -0.90077
|
|
28 12D 0 0.00000 0.00000 0.28136 0.00000 0.00000
|
|
29 12D+1 0.62774 0.00000 0.00000 0.00000 1.56388
|
|
30 12D-1 0.00000 0.62774 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.31495 0.00000 0.00000 0.00000
|
|
32 12D-2 0.31495 0.00000 0.00000 0.00000 -1.12073
|
|
33 13F 0 0.00000 0.00000 0.14317 0.00000 0.00000
|
|
34 13F+1 0.09946 0.00000 0.00000 0.00000 -0.15998
|
|
35 13F-1 0.00000 0.09946 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.04212 0.00000 0.00000 0.00000
|
|
37 13F-2 0.04212 0.00000 0.00000 0.00000 -0.08918
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.42024 0.00000
|
|
39 13F-3 0.00000 0.00000 0.01005 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.12181 0.00000 0.00000
|
|
41 14F+1 -0.58633 0.00000 0.00000 0.00000 0.52988
|
|
42 14F-1 0.00000 -0.58633 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.36609 0.00000 0.00000 0.00000
|
|
44 14F-2 0.36609 0.00000 0.00000 0.00000 0.37631
|
|
45 14F+3 0.00000 0.00000 0.00000 1.57847 0.00000
|
|
46 14F-3 0.00000 0.00000 -1.31620 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.07264 0.00000 0.00000
|
|
48 15G+1 0.12498 0.00000 0.00000 0.00000 0.26349
|
|
49 15G-1 0.00000 0.12498 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.01445 0.00000 0.00000 0.00000
|
|
51 15G-2 0.01445 0.00000 0.00000 0.00000 0.17500
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.24751 0.00000
|
|
53 15G-3 0.00000 0.00000 0.26880 0.00000 0.00000
|
|
54 15G+4 0.00000 0.05728 0.00000 0.00000 0.00000
|
|
55 15G-4 -0.05728 0.00000 0.00000 0.00000 0.29087
|
|
56 2 Cl 1S 0.00000 0.00000 0.00112 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.03108 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.02401 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.40948 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -0.74279 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 -0.27318 0.00000 0.00000
|
|
62 7PX -0.01526 0.00000 0.00000 0.00000 -0.01000
|
|
63 7PY 0.00000 -0.01526 0.00000 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 -0.01026 0.00000 0.00000
|
|
65 8PX -0.12927 0.00000 0.00000 0.00000 -0.02920
|
|
66 8PY 0.00000 -0.12927 0.00000 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 -0.08987 0.00000 0.00000
|
|
68 9PX 0.22141 0.00000 0.00000 0.00000 0.19579
|
|
69 9PY 0.00000 0.22141 0.00000 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 0.10458 0.00000 0.00000
|
|
71 10PX -0.16915 0.00000 0.00000 0.00000 -0.65463
|
|
72 10PY 0.00000 -0.16915 0.00000 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 0.47665 0.00000 0.00000
|
|
74 11PX -0.03688 0.00000 0.00000 0.00000 -0.05615
|
|
75 11PY 0.00000 -0.03688 0.00000 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 -0.01740 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 -0.01215 0.00000 0.00000
|
|
78 12D+1 0.17233 0.00000 0.00000 0.00000 0.42066
|
|
79 12D-1 0.00000 0.17233 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 -0.08909 0.00000 0.00000 0.00000
|
|
81 12D-2 -0.08909 0.00000 0.00000 0.00000 0.04628
|
|
82 13D 0 0.00000 0.00000 -0.17472 0.00000 0.00000
|
|
83 13D+1 -0.18399 0.00000 0.00000 0.00000 0.22026
|
|
84 13D-1 0.00000 -0.18399 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 -0.01354 0.00000 0.00000 0.00000
|
|
86 13D-2 -0.01354 0.00000 0.00000 0.00000 -0.01426
|
|
87 14D 0 0.00000 0.00000 0.04738 0.00000 0.00000
|
|
88 14D+1 0.07203 0.00000 0.00000 0.00000 -0.11353
|
|
89 14D-1 0.00000 0.07203 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.01635 0.00000 0.00000 0.00000
|
|
91 14D-2 0.01635 0.00000 0.00000 0.00000 0.00814
|
|
92 15F 0 0.00000 0.00000 -0.04697 0.00000 0.00000
|
|
93 15F+1 -0.01036 0.00000 0.00000 0.00000 -0.27845
|
|
94 15F-1 0.00000 -0.01036 0.00000 0.00000 0.00000
|
|
95 15F+2 0.00000 0.12250 0.00000 0.00000 0.00000
|
|
96 15F-2 0.12250 0.00000 0.00000 0.00000 0.00656
|
|
97 15F+3 0.00000 0.00000 0.00000 -0.05737 0.00000
|
|
98 15F-3 0.00000 0.00000 0.02231 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.03412 0.00000 0.00000
|
|
100 16F+1 0.06155 0.00000 0.00000 0.00000 -0.01737
|
|
101 16F-1 0.00000 0.06155 0.00000 0.00000 0.00000
|
|
102 16F+2 0.00000 -0.02880 0.00000 0.00000 0.00000
|
|
103 16F-2 -0.02880 0.00000 0.00000 0.00000 -0.00252
|
|
104 16F+3 0.00000 0.00000 0.00000 0.02045 0.00000
|
|
105 16F-3 0.00000 0.00000 -0.00438 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 0.06501 0.00000 0.00000
|
|
107 17G+1 -0.03935 0.00000 0.00000 0.00000 0.12694
|
|
108 17G-1 0.00000 -0.03935 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.07181 0.00000 0.00000 0.00000
|
|
110 17G-2 -0.07181 0.00000 0.00000 0.00000 -0.04448
|
|
111 17G+3 0.00000 0.00000 0.00000 0.06588 0.00000
|
|
112 17G-3 0.00000 0.00000 -0.03733 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00303 0.00000 0.00000 0.00000
|
|
114 17G-4 -0.00303 0.00000 0.00000 0.00000 -0.00132
|
|
115 3 H 1S 0.00000 0.06622 0.24225 0.00000 0.00000
|
|
116 2S 0.00000 -0.46645 -1.23926 0.00000 0.00000
|
|
117 3S 0.00000 -0.32663 -1.97107 0.00000 0.00000
|
|
118 4S 0.00000 -0.10083 -0.21410 0.00000 0.00000
|
|
119 5PX 0.00140 0.00000 0.00000 -0.48145 -0.27331
|
|
120 5PY 0.00000 0.17811 0.12848 0.00000 0.00000
|
|
121 5PZ 0.00000 -0.00839 0.03582 0.00000 0.00000
|
|
122 6PX 0.02426 0.00000 0.00000 1.03574 0.63461
|
|
123 6PY 0.00000 0.15980 0.42092 0.00000 0.00000
|
|
124 6PZ 0.00000 -0.20030 -0.32359 0.00000 0.00000
|
|
125 7PX -0.05875 0.00000 0.00000 0.11218 1.16860
|
|
126 7PY 0.00000 0.47406 1.01412 0.00000 0.00000
|
|
127 7PZ 0.00000 -0.41241 -0.21661 0.00000 0.00000
|
|
128 8D 0 0.00000 -0.33514 0.39741 0.00000 0.00000
|
|
129 8D+1 0.85693 0.00000 0.00000 -0.62770 0.24306
|
|
130 8D-1 0.00000 -0.24128 0.09739 0.00000 0.00000
|
|
131 8D+2 0.00000 0.14554 -0.52003 0.00000 0.00000
|
|
132 8D-2 0.26855 0.00000 0.00000 -0.13665 0.55906
|
|
133 9D 0 0.00000 0.40013 -0.33719 0.00000 0.00000
|
|
134 9D+1 -0.77653 0.00000 0.00000 0.60758 0.12173
|
|
135 9D-1 0.00000 0.40209 -0.03699 0.00000 0.00000
|
|
136 9D+2 0.00000 0.06449 0.66943 0.00000 0.00000
|
|
137 9D-2 -0.19288 0.00000 0.00000 -0.17127 -0.94443
|
|
138 10F 0 0.00000 0.12331 -0.16801 0.00000 0.00000
|
|
139 10F+1 -0.05133 0.00000 0.00000 0.10685 0.05176
|
|
140 10F-1 0.00000 -0.16747 0.00555 0.00000 0.00000
|
|
141 10F+2 0.00000 0.00337 -0.10119 0.00000 0.00000
|
|
142 10F-2 0.25870 0.00000 0.00000 -0.03840 -0.27110
|
|
143 10F+3 0.00451 0.00000 0.00000 0.11374 -0.09768
|
|
144 10F-3 0.00000 0.04664 -0.17456 0.00000 0.00000
|
|
145 4 H 1S 0.05735 -0.03311 0.24225 0.00000 0.02227
|
|
146 2S -0.40396 0.23322 -1.23926 0.00000 -0.17393
|
|
147 3S -0.28287 0.16331 -1.97107 0.00000 0.56673
|
|
148 4S -0.08732 0.05042 -0.21410 0.00000 0.06478
|
|
149 5PX 0.13393 -0.07652 0.11127 0.24072 -0.16031
|
|
150 5PY -0.07652 0.04558 -0.06424 0.41694 -0.06524
|
|
151 5PZ -0.00727 0.00420 0.03582 0.00000 -0.17562
|
|
152 6PX 0.12592 -0.05869 0.36453 -0.51787 0.38045
|
|
153 6PY -0.05869 0.05815 -0.21046 -0.89698 0.14674
|
|
154 6PZ -0.17347 0.10015 -0.32359 0.00000 0.27574
|
|
155 7PX 0.34086 -0.23071 0.87825 -0.05609 -0.13325
|
|
156 7PY -0.23071 0.07445 -0.50706 -0.09715 0.75162
|
|
157 7PZ -0.35716 0.20621 -0.21661 0.00000 -0.55217
|
|
158 8D 0 -0.29024 0.16757 0.39741 0.00000 0.59613
|
|
159 8D+1 0.03327 0.47554 0.08434 0.31385 0.15744
|
|
160 8D-1 0.47554 0.58238 -0.04870 0.54360 0.04943
|
|
161 8D+2 0.05327 0.23780 0.26001 0.11834 0.39810
|
|
162 8D-2 0.17629 0.05327 -0.45036 0.06832 -0.13046
|
|
163 9D 0 0.34653 -0.20007 -0.33719 0.00000 -0.41246
|
|
164 9D+1 0.10743 -0.51036 -0.03203 -0.30379 0.02547
|
|
165 9D-1 -0.51036 -0.48187 0.01849 -0.52618 0.05558
|
|
166 9D+2 -0.11145 -0.12854 -0.33471 0.14833 -0.50890
|
|
167 9D-2 0.00015 -0.11145 0.57974 0.08564 -0.06299
|
|
168 10F 0 0.10679 -0.06166 -0.16801 0.00000 0.02389
|
|
169 10F+1 -0.13844 0.05029 0.00481 -0.05342 0.00638
|
|
170 10F-1 0.05029 -0.08037 -0.00277 -0.09253 0.02620
|
|
171 10F+2 0.11056 0.19486 0.05060 0.03326 -0.14402
|
|
172 10F-2 0.06720 0.11056 -0.08763 0.01920 -0.02165
|
|
173 10F+3 -0.00226 -0.00391 0.00000 0.11374 0.04884
|
|
174 10F-3 0.04039 -0.02332 -0.17456 0.00000 0.05392
|
|
175 5 H 1S -0.05735 -0.03311 0.24225 0.00000 -0.02227
|
|
176 2S 0.40396 0.23322 -1.23926 0.00000 0.17393
|
|
177 3S 0.28287 0.16331 -1.97107 0.00000 -0.56673
|
|
178 4S 0.08732 0.05042 -0.21410 0.00000 -0.06478
|
|
179 5PX 0.13393 0.07652 -0.11127 0.24072 -0.16031
|
|
180 5PY 0.07652 0.04558 -0.06424 -0.41694 0.06524
|
|
181 5PZ 0.00727 0.00420 0.03582 0.00000 0.17562
|
|
182 6PX 0.12592 0.05869 -0.36453 -0.51787 0.38045
|
|
183 6PY 0.05869 0.05815 -0.21046 0.89698 -0.14674
|
|
184 6PZ 0.17347 0.10015 -0.32359 0.00000 -0.27574
|
|
185 7PX 0.34086 0.23071 -0.87825 -0.05609 -0.13325
|
|
186 7PY 0.23071 0.07445 -0.50706 0.09715 -0.75162
|
|
187 7PZ 0.35716 0.20621 -0.21661 0.00000 0.55217
|
|
188 8D 0 0.29024 0.16757 0.39741 0.00000 -0.59613
|
|
189 8D+1 0.03327 -0.47554 -0.08434 0.31385 0.15744
|
|
190 8D-1 -0.47554 0.58238 -0.04870 -0.54360 -0.04943
|
|
191 8D+2 -0.05327 0.23780 0.26001 -0.11834 -0.39810
|
|
192 8D-2 0.17629 -0.05327 0.45036 0.06832 -0.13046
|
|
193 9D 0 -0.34653 -0.20007 -0.33719 0.00000 0.41246
|
|
194 9D+1 0.10743 0.51036 0.03203 -0.30379 0.02547
|
|
195 9D-1 0.51036 -0.48187 0.01849 0.52618 -0.05558
|
|
196 9D+2 0.11145 -0.12854 -0.33471 -0.14833 0.50890
|
|
197 9D-2 0.00015 0.11145 -0.57974 0.08564 -0.06299
|
|
198 10F 0 -0.10679 -0.06166 -0.16801 0.00000 -0.02389
|
|
199 10F+1 -0.13844 -0.05029 -0.00481 -0.05342 0.00638
|
|
200 10F-1 -0.05029 -0.08037 -0.00277 0.09253 -0.02620
|
|
201 10F+2 -0.11056 0.19486 0.05060 -0.03326 0.14402
|
|
202 10F-2 0.06720 -0.11056 0.08763 0.01920 -0.02165
|
|
203 10F+3 -0.00226 0.00391 0.00000 0.11374 0.04884
|
|
204 10F-3 -0.04039 -0.02332 -0.17456 0.00000 -0.05392
|
|
181 182 183 184 185
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 8.70860 8.83638 8.92677 8.92677 9.09129
|
|
1 1 C 1S 0.00000 0.04989 0.00000 0.00000 -0.06261
|
|
2 2S 0.00000 -0.17536 0.00000 0.00000 0.15604
|
|
3 3S 0.00000 -3.47387 0.00000 0.00000 1.59085
|
|
4 4S 0.00000 11.90821 0.00000 0.00000 -1.71264
|
|
5 5S 0.00000 2.06485 0.00000 0.00000 0.49166
|
|
6 6PX 0.00000 0.00000 0.00000 -0.45421 0.00000
|
|
7 6PY 0.04659 0.00000 0.45421 0.00000 0.00000
|
|
8 6PZ 0.00000 0.08502 0.00000 0.00000 -0.13884
|
|
9 7PX 0.00000 0.00000 0.00000 0.97135 0.00000
|
|
10 7PY -0.12500 0.00000 -0.97135 0.00000 0.00000
|
|
11 7PZ 0.00000 0.46576 0.00000 0.00000 -0.04251
|
|
12 8PX 0.00000 0.00000 0.00000 7.01557 0.00000
|
|
13 8PY -1.36889 0.00000 -7.01557 0.00000 0.00000
|
|
14 8PZ 0.00000 -3.24512 0.00000 0.00000 4.07177
|
|
15 9PX 0.00000 0.00000 0.00000 1.06710 0.00000
|
|
16 9PY -0.06297 0.00000 -1.06710 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.63193 0.00000 0.00000 0.49800
|
|
18 10D 0 0.00000 0.92697 0.00000 0.00000 -0.33498
|
|
19 10D+1 0.00000 0.00000 0.00000 0.51338 0.00000
|
|
20 10D-1 0.00830 0.00000 -0.51338 0.00000 0.00000
|
|
21 10D+2 0.11251 0.00000 -0.83352 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.83352 0.00000
|
|
23 11D 0 0.00000 -2.15331 0.00000 0.00000 -0.38844
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.63142 0.00000
|
|
25 11D-1 0.07810 0.00000 1.63142 0.00000 0.00000
|
|
26 11D+2 -0.90077 0.00000 2.59732 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -2.59732 0.00000
|
|
28 12D 0 0.00000 -1.75680 0.00000 0.00000 0.37980
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.22393 0.00000
|
|
30 12D-1 1.56388 0.00000 1.22393 0.00000 0.00000
|
|
31 12D+2 -1.12073 0.00000 2.09829 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -2.09829 0.00000
|
|
33 13F 0 0.00000 0.06647 0.00000 0.00000 0.04752
|
|
34 13F+1 0.00000 0.00000 0.00000 0.03030 0.00000
|
|
35 13F-1 -0.15998 0.00000 -0.03030 0.00000 0.00000
|
|
36 13F+2 -0.08918 0.00000 0.03351 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.03351 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.04344 0.00000 0.00000 -0.16880
|
|
40 14F 0 0.00000 0.37137 0.00000 0.00000 -0.64159
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.16934 0.00000
|
|
42 14F-1 0.52988 0.00000 0.16934 0.00000 0.00000
|
|
43 14F+2 0.37631 0.00000 -1.06202 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 1.06202 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -1.28922 0.00000 0.00000 -0.41436
|
|
47 15G 0 0.00000 -0.12404 0.00000 0.00000 -0.07615
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.03508 0.00000
|
|
49 15G-1 0.26349 0.00000 0.03508 0.00000 0.00000
|
|
50 15G+2 0.17500 0.00000 0.07283 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.07283 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.20332 0.00000 0.00000 0.08394
|
|
54 15G+4 -0.29087 0.00000 -0.27470 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.27470 0.00000
|
|
56 2 Cl 1S 0.00000 -0.00675 0.00000 0.00000 -0.00013
|
|
57 2S 0.00000 -0.00502 0.00000 0.00000 -0.08626
|
|
58 3S 0.00000 -0.09119 0.00000 0.00000 0.02057
|
|
59 4S 0.00000 -0.62302 0.00000 0.00000 0.55011
|
|
60 5S 0.00000 1.13732 0.00000 0.00000 -0.38295
|
|
61 6S 0.00000 0.56643 0.00000 0.00000 -1.71010
|
|
62 7PX 0.00000 0.00000 0.00000 -0.00045 0.00000
|
|
63 7PY -0.01000 0.00000 0.00045 0.00000 0.00000
|
|
64 7PZ 0.00000 0.04095 0.00000 0.00000 0.05036
|
|
65 8PX 0.00000 0.00000 0.00000 -0.02416 0.00000
|
|
66 8PY -0.02920 0.00000 0.02416 0.00000 0.00000
|
|
67 8PZ 0.00000 0.37723 0.00000 0.00000 0.23065
|
|
68 9PX 0.00000 0.00000 0.00000 0.00513 0.00000
|
|
69 9PY 0.19579 0.00000 -0.00513 0.00000 0.00000
|
|
70 9PZ 0.00000 -0.46875 0.00000 0.00000 -0.76333
|
|
71 10PX 0.00000 0.00000 0.00000 0.07086 0.00000
|
|
72 10PY -0.65463 0.00000 -0.07086 0.00000 0.00000
|
|
73 10PZ 0.00000 -0.67922 0.00000 0.00000 1.68323
|
|
74 11PX 0.00000 0.00000 0.00000 -0.03324 0.00000
|
|
75 11PY -0.05615 0.00000 0.03324 0.00000 0.00000
|
|
76 11PZ 0.00000 -0.08230 0.00000 0.00000 0.35494
|
|
77 12D 0 0.00000 0.06422 0.00000 0.00000 -0.69411
|
|
78 12D+1 0.00000 0.00000 0.00000 -0.04747 0.00000
|
|
79 12D-1 0.42066 0.00000 0.04747 0.00000 0.00000
|
|
80 12D+2 0.04628 0.00000 -0.06860 0.00000 0.00000
|
|
81 12D-2 0.00000 0.00000 0.00000 0.06860 0.00000
|
|
82 13D 0 0.00000 0.45932 0.00000 0.00000 -0.04694
|
|
83 13D+1 0.00000 0.00000 0.00000 -0.06332 0.00000
|
|
84 13D-1 0.22026 0.00000 0.06332 0.00000 0.00000
|
|
85 13D+2 -0.01426 0.00000 0.04612 0.00000 0.00000
|
|
86 13D-2 0.00000 0.00000 0.00000 -0.04612 0.00000
|
|
87 14D 0 0.00000 -0.17577 0.00000 0.00000 0.07619
|
|
88 14D+1 0.00000 0.00000 0.00000 0.04026 0.00000
|
|
89 14D-1 -0.11353 0.00000 -0.04026 0.00000 0.00000
|
|
90 14D+2 0.00814 0.00000 -0.01917 0.00000 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00000 0.01917 0.00000
|
|
92 15F 0 0.00000 -0.03491 0.00000 0.00000 0.20113
|
|
93 15F+1 0.00000 0.00000 0.00000 0.04362 0.00000
|
|
94 15F-1 -0.27845 0.00000 -0.04362 0.00000 0.00000
|
|
95 15F+2 0.00656 0.00000 0.01749 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 -0.01749 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 -0.00016 0.00000 0.00000 -0.04521
|
|
99 16F 0 0.00000 -0.14969 0.00000 0.00000 -0.07821
|
|
100 16F+1 0.00000 0.00000 0.00000 0.02799 0.00000
|
|
101 16F-1 -0.01737 0.00000 -0.02799 0.00000 0.00000
|
|
102 16F+2 -0.00252 0.00000 -0.02802 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.02802 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00532 0.00000 0.00000 0.03009
|
|
106 17G 0 0.00000 0.09302 0.00000 0.00000 0.04328
|
|
107 17G+1 0.00000 0.00000 0.00000 -0.06849 0.00000
|
|
108 17G-1 0.12694 0.00000 0.06849 0.00000 0.00000
|
|
109 17G+2 -0.04448 0.00000 0.02168 0.00000 0.00000
|
|
110 17G-2 0.00000 0.00000 0.00000 -0.02168 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 -0.02743 0.00000 0.00000 0.03098
|
|
113 17G+4 0.00132 0.00000 0.00135 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00135 0.00000
|
|
115 3 H 1S 0.02572 0.45561 -0.76170 0.00000 -0.05853
|
|
116 2S -0.20084 -1.92931 2.69442 0.00000 0.18388
|
|
117 3S 0.65441 -3.49274 7.23747 0.00000 0.75310
|
|
118 4S 0.07480 -0.31932 0.67367 0.00000 0.03393
|
|
119 5PX 0.00000 0.00000 0.00000 -0.23070 0.00000
|
|
120 5PY -0.12264 0.10896 0.13902 0.00000 0.11656
|
|
121 5PZ -0.20279 0.20587 0.12605 0.00000 0.60911
|
|
122 6PX 0.00000 0.00000 0.00000 0.41818 0.00000
|
|
123 6PY 0.29572 0.60147 -1.62576 0.00000 -0.13678
|
|
124 6PZ 0.31839 -0.59177 0.18412 0.00000 -0.90584
|
|
125 7PX 0.00000 0.00000 0.00000 0.30696 0.00000
|
|
126 7PY -0.56720 1.26263 -2.86473 0.00000 -0.39558
|
|
127 7PZ -0.63759 -0.61411 0.84590 0.00000 -0.47520
|
|
128 8D 0 0.68835 -0.22730 0.26706 0.00000 0.40121
|
|
129 8D+1 0.00000 0.00000 0.00000 -0.27499 0.00000
|
|
130 8D-1 0.12890 -0.41248 0.23658 0.00000 -0.37418
|
|
131 8D+2 -0.36030 -0.00738 0.44745 0.00000 0.15837
|
|
132 8D-2 0.00000 0.00000 0.00000 0.16948 0.00000
|
|
133 9D 0 -0.47626 0.09632 -0.39005 0.00000 -0.62151
|
|
134 9D+1 0.00000 0.00000 0.00000 0.20176 0.00000
|
|
135 9D-1 -0.00662 0.48834 -0.29956 0.00000 0.82815
|
|
136 9D+2 0.23082 -0.06506 -0.92735 0.00000 0.05365
|
|
137 9D-2 0.00000 0.00000 0.00000 -0.36436 0.00000
|
|
138 10F 0 0.02758 -0.06568 0.12392 0.00000 0.12715
|
|
139 10F+1 0.00000 0.00000 0.00000 -0.06531 0.00000
|
|
140 10F-1 -0.00874 0.07985 -0.09538 0.00000 0.23707
|
|
141 10F+2 0.06150 -0.04987 0.12169 0.00000 0.30995
|
|
142 10F-2 0.00000 0.00000 0.00000 -0.01951 0.00000
|
|
143 10F+3 0.00000 0.00000 0.00000 0.00546 0.00000
|
|
144 10F-3 0.06226 0.29764 0.06969 0.00000 -0.21741
|
|
145 4 H 1S -0.01286 0.45561 0.38085 0.65965 -0.05853
|
|
146 2S 0.10042 -1.92931 -1.34721 -2.33343 0.18388
|
|
147 3S -0.32720 -3.49274 -3.61873 -6.26783 0.75310
|
|
148 4S -0.03740 -0.31932 -0.33684 -0.58342 0.03393
|
|
149 5PX -0.06524 0.09436 0.03970 -0.16194 0.10095
|
|
150 5PY -0.23564 -0.05448 0.20778 -0.03970 -0.05828
|
|
151 5PZ 0.10140 0.20587 -0.06302 -0.10916 0.60911
|
|
152 6PX 0.14674 0.52089 0.52290 1.32387 -0.11846
|
|
153 6PY 0.54989 -0.30074 -0.72007 -0.52290 0.06839
|
|
154 6PZ -0.15920 -0.59177 -0.09206 -0.15945 -0.90584
|
|
155 7PX 0.75162 1.09347 1.10755 2.22529 -0.34259
|
|
156 7PY 0.73465 -0.63131 -0.94640 -1.10755 0.19779
|
|
157 7PZ 0.31879 -0.61411 -0.42295 -0.73257 -0.47520
|
|
158 8D 0 -0.34418 -0.22730 -0.13353 -0.23128 0.40121
|
|
159 8D+1 0.04943 -0.35722 0.01663 -0.24618 -0.32405
|
|
160 8D-1 0.21452 0.20624 0.26539 -0.01663 0.18709
|
|
161 8D+2 0.32922 0.00369 -0.01525 0.26714 -0.07919
|
|
162 8D-2 0.39810 -0.00639 -0.26714 -0.29321 0.13715
|
|
163 9D 0 0.23813 0.09632 0.19503 0.33780 -0.62151
|
|
164 9D+1 0.05558 0.42292 0.04235 0.27511 0.71720
|
|
165 9D-1 0.08965 -0.24417 -0.22621 -0.04235 -0.41408
|
|
166 9D+2 -0.65062 0.03253 0.04143 -0.55933 -0.02682
|
|
167 9D-2 -0.50890 -0.05634 0.55933 0.60442 0.04646
|
|
168 10F 0 -0.01379 -0.06568 -0.06196 -0.10732 0.12715
|
|
169 10F+1 0.02620 0.06915 0.06958 0.05521 0.20531
|
|
170 10F-1 0.03663 -0.03992 0.02513 -0.06958 -0.11853
|
|
171 10F+2 -0.18795 0.02493 0.04505 0.04425 -0.15497
|
|
172 10F-2 -0.14402 -0.04319 -0.04425 -0.09614 0.26842
|
|
173 10F+3 0.08459 0.00000 0.00472 -0.00273 0.00000
|
|
174 10F-3 -0.03113 0.29764 -0.03484 -0.06035 -0.21741
|
|
175 5 H 1S -0.01286 0.45561 0.38085 -0.65965 -0.05853
|
|
176 2S 0.10042 -1.92931 -1.34721 2.33343 0.18388
|
|
177 3S -0.32720 -3.49274 -3.61873 6.26783 0.75310
|
|
178 4S -0.03740 -0.31932 -0.33684 0.58342 0.03393
|
|
179 5PX 0.06524 -0.09436 -0.03970 -0.16194 -0.10095
|
|
180 5PY -0.23564 -0.05448 0.20778 0.03970 -0.05828
|
|
181 5PZ 0.10140 0.20587 -0.06302 0.10916 0.60911
|
|
182 6PX -0.14674 -0.52089 -0.52290 1.32387 0.11846
|
|
183 6PY 0.54989 -0.30074 -0.72007 0.52290 0.06839
|
|
184 6PZ -0.15920 -0.59177 -0.09206 0.15945 -0.90584
|
|
185 7PX -0.75162 -1.09347 -1.10755 2.22529 0.34259
|
|
186 7PY 0.73465 -0.63131 -0.94640 1.10755 0.19779
|
|
187 7PZ 0.31879 -0.61411 -0.42295 0.73257 -0.47520
|
|
188 8D 0 -0.34418 -0.22730 -0.13353 0.23128 0.40121
|
|
189 8D+1 -0.04943 0.35722 -0.01663 -0.24618 0.32405
|
|
190 8D-1 0.21452 0.20624 0.26539 0.01663 0.18709
|
|
191 8D+2 0.32922 0.00369 -0.01525 -0.26714 -0.07919
|
|
192 8D-2 -0.39810 0.00639 0.26714 -0.29321 -0.13715
|
|
193 9D 0 0.23813 0.09632 0.19503 -0.33780 -0.62151
|
|
194 9D+1 -0.05558 -0.42292 -0.04235 0.27511 -0.71720
|
|
195 9D-1 0.08965 -0.24417 -0.22621 0.04235 -0.41408
|
|
196 9D+2 -0.65062 0.03253 0.04143 0.55933 -0.02682
|
|
197 9D-2 0.50890 0.05634 -0.55933 0.60442 -0.04646
|
|
198 10F 0 -0.01379 -0.06568 -0.06196 0.10732 0.12715
|
|
199 10F+1 -0.02620 -0.06915 -0.06958 0.05521 -0.20531
|
|
200 10F-1 0.03663 -0.03992 0.02513 0.06958 -0.11853
|
|
201 10F+2 -0.18795 0.02493 0.04505 -0.04425 -0.15497
|
|
202 10F-2 0.14402 0.04319 0.04425 -0.09614 -0.26842
|
|
203 10F+3 -0.08459 0.00000 -0.00472 -0.00273 0.00000
|
|
204 10F-3 -0.03113 0.29764 -0.03484 0.06035 -0.21741
|
|
186 187 188 189 190
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 9.15479 9.15479 9.18476 9.49016 9.49016
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.13791 0.00000 0.00000 -0.24161 0.00000
|
|
7 6PY 0.00000 -0.13791 0.00000 0.00000 -0.24161
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.23146 0.00000 0.00000 -0.40386 0.00000
|
|
10 7PY 0.00000 0.23146 0.00000 0.00000 -0.40386
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 2.61788 0.00000 0.00000 4.34482 0.00000
|
|
13 8PY 0.00000 2.61788 0.00000 0.00000 4.34482
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.45005 0.00000 0.00000 0.33652 0.00000
|
|
16 9PY 0.00000 0.45005 0.00000 0.00000 0.33652
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.03658 0.00000 0.00000 0.43982 0.00000
|
|
20 10D-1 0.00000 -0.03658 0.00000 0.00000 0.43982
|
|
21 10D+2 0.00000 0.12843 0.00000 0.00000 0.39518
|
|
22 10D-2 0.12843 0.00000 0.00000 0.39518 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 1.18686 0.00000 0.00000 -1.05682 0.00000
|
|
25 11D-1 0.00000 1.18686 0.00000 0.00000 -1.05682
|
|
26 11D+2 0.00000 -0.20340 0.00000 0.00000 0.45510
|
|
27 11D-2 -0.20340 0.00000 0.00000 0.45510 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.96898 0.00000 0.00000 -1.44875 0.00000
|
|
30 12D-1 0.00000 0.96898 0.00000 0.00000 -1.44875
|
|
31 12D+2 0.00000 -1.29003 0.00000 0.00000 0.31057
|
|
32 12D-2 -1.29003 0.00000 0.00000 0.31057 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.33977 0.00000 0.00000 -0.10753 0.00000
|
|
35 13F-1 0.00000 -0.33977 0.00000 0.00000 -0.10753
|
|
36 13F+2 0.00000 -0.29169 0.00000 0.00000 -0.19587
|
|
37 13F-2 -0.29169 0.00000 0.00000 -0.19587 0.00000
|
|
38 13F+3 0.00000 0.00000 0.75892 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.80939 0.00000 0.00000 -0.04071 0.00000
|
|
42 14F-1 0.00000 -0.80939 0.00000 0.00000 -0.04071
|
|
43 14F+2 0.00000 -0.44989 0.00000 0.00000 -0.44963
|
|
44 14F-2 -0.44989 0.00000 0.00000 -0.44963 0.00000
|
|
45 14F+3 0.00000 0.00000 1.23255 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.00863 0.00000 0.00000 0.32150 0.00000
|
|
49 15G-1 0.00000 -0.00863 0.00000 0.00000 0.32150
|
|
50 15G+2 0.00000 -0.12787 0.00000 0.00000 0.51129
|
|
51 15G-2 -0.12787 0.00000 0.00000 0.51129 0.00000
|
|
52 15G+3 0.00000 0.00000 0.03129 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.20140 0.00000 0.00000 -0.41954
|
|
55 15G-4 -0.20140 0.00000 0.00000 0.41954 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PX -0.01186 0.00000 0.00000 0.00715 0.00000
|
|
63 7PY 0.00000 -0.01186 0.00000 0.00000 0.00715
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX -0.04827 0.00000 0.00000 0.05054 0.00000
|
|
66 8PY 0.00000 -0.04827 0.00000 0.00000 0.05054
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX 0.17857 0.00000 0.00000 -0.10572 0.00000
|
|
69 9PY 0.00000 0.17857 0.00000 0.00000 -0.10572
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX -0.42173 0.00000 0.00000 0.19573 0.00000
|
|
72 10PY 0.00000 -0.42173 0.00000 0.00000 0.19573
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX -0.09006 0.00000 0.00000 0.03060 0.00000
|
|
75 11PY 0.00000 -0.09006 0.00000 0.00000 0.03060
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D+1 0.26903 0.00000 0.00000 -0.14129 0.00000
|
|
79 12D-1 0.00000 0.26903 0.00000 0.00000 -0.14129
|
|
80 12D+2 0.00000 0.05069 0.00000 0.00000 -0.00131
|
|
81 12D-2 0.05069 0.00000 0.00000 -0.00131 0.00000
|
|
82 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13D+1 0.06043 0.00000 0.00000 0.04759 0.00000
|
|
84 13D-1 0.00000 0.06043 0.00000 0.00000 0.04759
|
|
85 13D+2 0.00000 0.07635 0.00000 0.00000 -0.00260
|
|
86 13D-2 0.07635 0.00000 0.00000 -0.00260 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14D+1 -0.05416 0.00000 0.00000 -0.01793 0.00000
|
|
89 14D-1 0.00000 -0.05416 0.00000 0.00000 -0.01793
|
|
90 14D+2 0.00000 -0.04272 0.00000 0.00000 0.00238
|
|
91 14D-2 -0.04272 0.00000 0.00000 0.00238 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F+1 -0.11589 0.00000 0.00000 0.01456 0.00000
|
|
94 15F-1 0.00000 -0.11589 0.00000 0.00000 0.01456
|
|
95 15F+2 0.00000 -0.10283 0.00000 0.00000 -0.01720
|
|
96 15F-2 -0.10283 0.00000 0.00000 -0.01720 0.00000
|
|
97 15F+3 0.00000 0.00000 -0.03290 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F+1 0.01542 0.00000 0.00000 -0.01932 0.00000
|
|
101 16F-1 0.00000 0.01542 0.00000 0.00000 -0.01932
|
|
102 16F+2 0.00000 -0.00277 0.00000 0.00000 0.01508
|
|
103 16F-2 -0.00277 0.00000 0.00000 0.01508 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00834 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 17G+1 0.03643 0.00000 0.00000 0.01622 0.00000
|
|
108 17G-1 0.00000 0.03643 0.00000 0.00000 0.01622
|
|
109 17G+2 0.00000 0.08963 0.00000 0.00000 -0.01431
|
|
110 17G-2 0.08963 0.00000 0.00000 -0.01431 0.00000
|
|
111 17G+3 0.00000 0.00000 0.05384 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.01188 0.00000 0.00000 0.00875
|
|
114 17G-4 -0.01188 0.00000 0.00000 -0.00875 0.00000
|
|
115 3 H 1S 0.00000 0.08814 0.00000 0.00000 0.17341
|
|
116 2S 0.00000 -0.19261 0.00000 0.00000 -0.63938
|
|
117 3S 0.00000 -1.98544 0.00000 0.00000 -2.27075
|
|
118 4S 0.00000 -0.16210 0.00000 0.00000 -0.13202
|
|
119 5PX 0.26978 0.00000 -0.68801 0.73637 0.00000
|
|
120 5PY 0.00000 0.20892 0.00000 0.00000 0.17759
|
|
121 5PZ 0.00000 0.88653 0.00000 0.00000 -0.09626
|
|
122 6PX -0.49240 0.00000 1.16532 -1.01174 0.00000
|
|
123 6PY 0.00000 -0.31629 0.00000 0.00000 -0.06601
|
|
124 6PZ 0.00000 -1.45230 0.00000 0.00000 -0.03595
|
|
125 7PX 0.31623 0.00000 0.52074 -1.16154 0.00000
|
|
126 7PY 0.00000 0.21015 0.00000 0.00000 0.77961
|
|
127 7PZ 0.00000 -1.38715 0.00000 0.00000 0.24838
|
|
128 8D 0 0.00000 0.43213 0.00000 0.00000 0.10178
|
|
129 8D+1 -0.02946 0.00000 -0.01039 0.21863 0.00000
|
|
130 8D-1 0.00000 -0.59688 0.00000 0.00000 0.25908
|
|
131 8D+2 0.00000 0.10739 0.00000 0.00000 -0.15661
|
|
132 8D-2 -0.00257 0.00000 0.44576 -0.60008 0.00000
|
|
133 9D 0 0.00000 -0.96365 0.00000 0.00000 0.03303
|
|
134 9D+1 -0.25428 0.00000 0.41026 0.05645 0.00000
|
|
135 9D-1 0.00000 1.33554 0.00000 0.00000 -0.32944
|
|
136 9D+2 0.00000 -0.41450 0.00000 0.00000 -0.34943
|
|
137 9D-2 0.21797 0.00000 -1.10183 1.32318 0.00000
|
|
138 10F 0 0.00000 0.15814 0.00000 0.00000 0.03807
|
|
139 10F+1 0.04551 0.00000 0.02996 0.32055 0.00000
|
|
140 10F-1 0.00000 0.56198 0.00000 0.00000 -0.01311
|
|
141 10F+2 0.00000 0.30094 0.00000 0.00000 -0.21030
|
|
142 10F-2 0.31046 0.00000 -0.34545 -0.18669 0.00000
|
|
143 10F+3 0.10899 0.00000 -0.48598 0.50462 0.00000
|
|
144 10F-3 0.00000 0.19187 0.00000 0.00000 0.49177
|
|
145 4 H 1S 0.07633 -0.04407 0.00000 0.15018 -0.08671
|
|
146 2S -0.16681 0.09631 0.00000 -0.55372 0.31969
|
|
147 3S -1.71944 0.99272 0.00000 -1.96652 1.13537
|
|
148 4S -0.14038 0.08105 0.00000 -0.11433 0.06601
|
|
149 5PX 0.22414 0.02635 0.34401 0.31729 0.24196
|
|
150 5PY 0.02635 0.25456 0.59583 0.24196 0.59668
|
|
151 5PZ 0.76775 -0.44326 0.00000 -0.08336 0.04813
|
|
152 6PX -0.36032 -0.07626 -0.58266 -0.30244 -0.40951
|
|
153 6PY -0.07626 -0.44837 -1.00919 -0.40951 -0.77531
|
|
154 6PZ -1.25772 0.72615 0.00000 -0.03113 0.01797
|
|
155 7PX 0.23667 0.04593 -0.26037 0.29432 -0.84054
|
|
156 7PY 0.04593 0.28971 -0.45097 -0.84054 -0.67625
|
|
157 7PZ -1.20130 0.69357 0.00000 0.21510 -0.12419
|
|
158 8D 0 0.37424 -0.21607 0.00000 0.08814 -0.05089
|
|
159 8D+1 -0.45502 0.24570 0.00520 0.24896 -0.01751
|
|
160 8D-1 0.24570 -0.17132 0.00900 -0.01751 0.22874
|
|
161 8D+2 -0.04762 0.02492 -0.38604 -0.19203 -0.48921
|
|
162 8D-2 0.07990 -0.04762 -0.22288 -0.26748 -0.19203
|
|
163 9D 0 -0.83455 0.48183 0.00000 0.02861 -0.01652
|
|
164 9D+1 0.93809 -0.68841 -0.20513 -0.23297 0.16710
|
|
165 9D-1 -0.68841 0.14318 -0.35529 0.16710 -0.04003
|
|
166 9D+2 0.27387 0.05985 0.95421 0.72426 0.90502
|
|
167 9D-2 -0.25639 0.27387 0.55091 0.06872 0.72426
|
|
168 10F 0 0.13696 -0.07907 0.00000 0.03297 -0.01904
|
|
169 10F+1 0.43286 -0.22364 -0.01498 0.07031 0.14448
|
|
170 10F-1 -0.22364 0.17462 -0.02594 0.14448 0.23714
|
|
171 10F+2 0.00412 0.30808 0.29917 0.01022 -0.19259
|
|
172 10F-2 0.30332 0.00412 0.17273 -0.20440 0.01022
|
|
173 10F+3 -0.05449 -0.09439 -0.48598 -0.25231 -0.43702
|
|
174 10F-3 0.16616 -0.09594 0.00000 0.42589 -0.24589
|
|
175 5 H 1S -0.07633 -0.04407 0.00000 -0.15018 -0.08671
|
|
176 2S 0.16681 0.09631 0.00000 0.55372 0.31969
|
|
177 3S 1.71944 0.99272 0.00000 1.96652 1.13537
|
|
178 4S 0.14038 0.08105 0.00000 0.11433 0.06601
|
|
179 5PX 0.22414 -0.02635 0.34401 0.31729 -0.24196
|
|
180 5PY -0.02635 0.25456 -0.59583 -0.24196 0.59668
|
|
181 5PZ -0.76775 -0.44326 0.00000 0.08336 0.04813
|
|
182 6PX -0.36032 0.07626 -0.58266 -0.30244 0.40951
|
|
183 6PY 0.07626 -0.44837 1.00919 0.40951 -0.77531
|
|
184 6PZ 1.25772 0.72615 0.00000 0.03113 0.01797
|
|
185 7PX 0.23667 -0.04593 -0.26037 0.29432 0.84054
|
|
186 7PY -0.04593 0.28971 0.45097 0.84054 -0.67625
|
|
187 7PZ 1.20130 0.69357 0.00000 -0.21510 -0.12419
|
|
188 8D 0 -0.37424 -0.21607 0.00000 -0.08814 -0.05089
|
|
189 8D+1 -0.45502 -0.24570 0.00520 0.24896 0.01751
|
|
190 8D-1 -0.24570 -0.17132 -0.00900 0.01751 0.22874
|
|
191 8D+2 0.04762 0.02492 0.38604 0.19203 -0.48921
|
|
192 8D-2 0.07990 0.04762 -0.22288 -0.26748 0.19203
|
|
193 9D 0 0.83455 0.48183 0.00000 -0.02861 -0.01652
|
|
194 9D+1 0.93809 0.68841 -0.20513 -0.23297 -0.16710
|
|
195 9D-1 0.68841 0.14318 0.35529 -0.16710 -0.04003
|
|
196 9D+2 -0.27387 0.05985 -0.95421 -0.72426 0.90502
|
|
197 9D-2 -0.25639 -0.27387 0.55091 0.06872 -0.72426
|
|
198 10F 0 -0.13696 -0.07907 0.00000 -0.03297 -0.01904
|
|
199 10F+1 0.43286 0.22364 -0.01498 0.07031 -0.14448
|
|
200 10F-1 0.22364 0.17462 0.02594 -0.14448 0.23714
|
|
201 10F+2 -0.00412 0.30808 -0.29917 -0.01022 -0.19259
|
|
202 10F-2 0.30332 -0.00412 0.17273 -0.20440 -0.01022
|
|
203 10F+3 -0.05449 0.09439 -0.48598 -0.25231 0.43702
|
|
204 10F-3 -0.16616 -0.09594 0.00000 -0.42589 -0.24589
|
|
191 192 193 194 195
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 10.16148 10.16148 10.20132 10.34011 10.34011
|
|
1 1 C 1S 0.00000 0.00000 -0.00810 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01665 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.38475 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.67965 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.27496 0.00000 0.00000
|
|
6 6PX -0.35091 0.00000 0.00000 0.30973 0.00000
|
|
7 6PY 0.00000 -0.35091 0.00000 0.00000 0.30973
|
|
8 6PZ 0.00000 0.00000 0.72285 0.00000 0.00000
|
|
9 7PX 0.58382 0.00000 0.00000 1.55722 0.00000
|
|
10 7PY 0.00000 0.58382 0.00000 0.00000 1.55722
|
|
11 7PZ 0.00000 0.00000 -1.66526 0.00000 0.00000
|
|
12 8PX 1.44062 0.00000 0.00000 -0.80681 0.00000
|
|
13 8PY 0.00000 1.44062 0.00000 0.00000 -0.80681
|
|
14 8PZ 0.00000 0.00000 -2.36323 0.00000 0.00000
|
|
15 9PX 0.00447 0.00000 0.00000 0.01390 0.00000
|
|
16 9PY 0.00000 0.00447 0.00000 0.00000 0.01390
|
|
17 9PZ 0.00000 0.00000 -0.23246 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.36889 0.00000 0.00000
|
|
19 10D+1 0.22710 0.00000 0.00000 -0.38550 0.00000
|
|
20 10D-1 0.00000 0.22710 0.00000 0.00000 -0.38550
|
|
21 10D+2 0.00000 -0.36572 0.00000 0.00000 -0.77866
|
|
22 10D-2 -0.36572 0.00000 0.00000 -0.77866 0.00000
|
|
23 11D 0 0.00000 0.00000 2.42257 0.00000 0.00000
|
|
24 11D+1 -2.30743 0.00000 0.00000 0.02019 0.00000
|
|
25 11D-1 0.00000 -2.30743 0.00000 0.00000 0.02019
|
|
26 11D+2 0.00000 3.16383 0.00000 0.00000 1.55358
|
|
27 11D-2 3.16383 0.00000 0.00000 1.55358 0.00000
|
|
28 12D 0 0.00000 0.00000 0.07544 0.00000 0.00000
|
|
29 12D+1 -0.73907 0.00000 0.00000 -0.41322 0.00000
|
|
30 12D-1 0.00000 -0.73907 0.00000 0.00000 -0.41322
|
|
31 12D+2 0.00000 0.71033 0.00000 0.00000 1.33899
|
|
32 12D-2 0.71033 0.00000 0.00000 1.33899 0.00000
|
|
33 13F 0 0.00000 0.00000 0.55516 0.00000 0.00000
|
|
34 13F+1 0.44759 0.00000 0.00000 0.24261 0.00000
|
|
35 13F-1 0.00000 0.44759 0.00000 0.00000 0.24261
|
|
36 13F+2 0.00000 0.03978 0.00000 0.00000 -0.20614
|
|
37 13F-2 0.03978 0.00000 0.00000 -0.20614 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.46147 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.67484 0.00000 0.00000
|
|
41 14F+1 0.74976 0.00000 0.00000 0.34330 0.00000
|
|
42 14F-1 0.00000 0.74976 0.00000 0.00000 0.34330
|
|
43 14F+2 0.00000 -0.18919 0.00000 0.00000 -0.75591
|
|
44 14F-2 -0.18919 0.00000 0.00000 -0.75591 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.97479 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.89466 0.00000 0.00000
|
|
48 15G+1 0.33685 0.00000 0.00000 -0.36879 0.00000
|
|
49 15G-1 0.00000 0.33685 0.00000 0.00000 -0.36879
|
|
50 15G+2 0.00000 -0.69506 0.00000 0.00000 -0.05868
|
|
51 15G-2 -0.69506 0.00000 0.00000 -0.05868 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.55483 0.00000 0.00000
|
|
54 15G+4 0.00000 0.70176 0.00000 0.00000 -0.59984
|
|
55 15G-4 -0.70176 0.00000 0.00000 0.59984 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.00221 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.03040 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.01719 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -0.04027 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -0.08775 0.00000 0.00000
|
|
61 6S 0.00000 0.00000 0.66742 0.00000 0.00000
|
|
62 7PX 0.00696 0.00000 0.00000 0.01932 0.00000
|
|
63 7PY 0.00000 0.00696 0.00000 0.00000 0.01932
|
|
64 7PZ 0.00000 0.00000 -0.02363 0.00000 0.00000
|
|
65 8PX 0.04332 0.00000 0.00000 0.10859 0.00000
|
|
66 8PY 0.00000 0.04332 0.00000 0.00000 0.10859
|
|
67 8PZ 0.00000 0.00000 -0.15183 0.00000 0.00000
|
|
68 9PX -0.08220 0.00000 0.00000 -0.28277 0.00000
|
|
69 9PY 0.00000 -0.08220 0.00000 0.00000 -0.28277
|
|
70 9PZ 0.00000 0.00000 0.33464 0.00000 0.00000
|
|
71 10PX 0.05681 0.00000 0.00000 0.39824 0.00000
|
|
72 10PY 0.00000 0.05681 0.00000 0.00000 0.39824
|
|
73 10PZ 0.00000 0.00000 -0.44892 0.00000 0.00000
|
|
74 11PX 0.01508 0.00000 0.00000 0.04193 0.00000
|
|
75 11PY 0.00000 0.01508 0.00000 0.00000 0.04193
|
|
76 11PZ 0.00000 0.00000 -0.13985 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 0.13401 0.00000 0.00000
|
|
78 12D+1 -0.02565 0.00000 0.00000 -0.33653 0.00000
|
|
79 12D-1 0.00000 -0.02565 0.00000 0.00000 -0.33653
|
|
80 12D+2 0.00000 -0.03873 0.00000 0.00000 -0.14839
|
|
81 12D-2 -0.03873 0.00000 0.00000 -0.14839 0.00000
|
|
82 13D 0 0.00000 0.00000 -0.13874 0.00000 0.00000
|
|
83 13D+1 0.07482 0.00000 0.00000 0.03979 0.00000
|
|
84 13D-1 0.00000 0.07482 0.00000 0.00000 0.03979
|
|
85 13D+2 0.00000 0.00472 0.00000 0.00000 0.07035
|
|
86 13D-2 0.00472 0.00000 0.00000 0.07035 0.00000
|
|
87 14D 0 0.00000 0.00000 0.04844 0.00000 0.00000
|
|
88 14D+1 -0.01866 0.00000 0.00000 0.01168 0.00000
|
|
89 14D-1 0.00000 -0.01866 0.00000 0.00000 0.01168
|
|
90 14D+2 0.00000 -0.00129 0.00000 0.00000 -0.02472
|
|
91 14D-2 -0.00129 0.00000 0.00000 -0.02472 0.00000
|
|
92 15F 0 0.00000 0.00000 0.11333 0.00000 0.00000
|
|
93 15F+1 -0.03017 0.00000 0.00000 0.19482 0.00000
|
|
94 15F-1 0.00000 -0.03017 0.00000 0.00000 0.19482
|
|
95 15F+2 0.00000 0.02667 0.00000 0.00000 0.09118
|
|
96 15F-2 0.02667 0.00000 0.00000 0.09118 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 -0.00848 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00773 0.00000 0.00000
|
|
100 16F+1 -0.02926 0.00000 0.00000 -0.05620 0.00000
|
|
101 16F-1 0.00000 -0.02926 0.00000 0.00000 -0.05620
|
|
102 16F+2 0.00000 -0.01133 0.00000 0.00000 -0.04800
|
|
103 16F-2 -0.01133 0.00000 0.00000 -0.04800 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 -0.00582 0.00000 0.00000
|
|
106 17G 0 0.00000 0.00000 -0.08308 0.00000 0.00000
|
|
107 17G+1 0.02579 0.00000 0.00000 -0.04766 0.00000
|
|
108 17G-1 0.00000 0.02579 0.00000 0.00000 -0.04766
|
|
109 17G+2 0.00000 0.00939 0.00000 0.00000 0.00511
|
|
110 17G-2 0.00939 0.00000 0.00000 0.00511 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.04000 0.00000 0.00000
|
|
113 17G+4 0.00000 -0.00424 0.00000 0.00000 0.00088
|
|
114 17G-4 0.00424 0.00000 0.00000 -0.00088 0.00000
|
|
115 3 H 1S 0.00000 -0.16687 -0.08620 0.00000 0.28187
|
|
116 2S 0.00000 0.33843 0.41120 0.00000 1.62303
|
|
117 3S 0.00000 -0.26470 -0.12264 0.00000 -1.36358
|
|
118 4S 0.00000 0.00863 -0.01719 0.00000 0.01311
|
|
119 5PX 0.82299 0.00000 0.00000 0.33509 0.00000
|
|
120 5PY 0.00000 -0.00468 -0.17360 0.00000 -1.35025
|
|
121 5PZ 0.00000 -0.68011 -0.59972 0.00000 0.30833
|
|
122 6PX -2.12379 0.00000 0.00000 -0.52001 0.00000
|
|
123 6PY 0.00000 0.22334 0.39656 0.00000 1.09599
|
|
124 6PZ 0.00000 1.70917 1.68431 0.00000 -0.05889
|
|
125 7PX -0.81410 0.00000 0.00000 -0.62860 0.00000
|
|
126 7PY 0.00000 0.27305 0.19784 0.00000 1.21933
|
|
127 7PZ 0.00000 0.55486 0.45180 0.00000 0.03129
|
|
128 8D 0 0.00000 0.18831 0.20892 0.00000 -0.20551
|
|
129 8D+1 -0.31283 0.00000 0.00000 0.15115 0.00000
|
|
130 8D-1 0.00000 -0.26383 -0.37876 0.00000 -0.30947
|
|
131 8D+2 0.00000 0.27572 0.21846 0.00000 -0.40353
|
|
132 8D-2 0.37138 0.00000 0.00000 -0.13388 0.00000
|
|
133 9D 0 0.00000 0.51443 0.68373 0.00000 0.72024
|
|
134 9D+1 -0.28677 0.00000 0.00000 -0.05208 0.00000
|
|
135 9D-1 0.00000 -0.98620 -0.80626 0.00000 0.51423
|
|
136 9D+2 0.00000 0.16539 0.19626 0.00000 1.07813
|
|
137 9D-2 1.42481 0.00000 0.00000 0.52074 0.00000
|
|
138 10F 0 0.00000 -0.28292 -0.18135 0.00000 0.19617
|
|
139 10F+1 0.06907 0.00000 0.00000 0.11730 0.00000
|
|
140 10F-1 0.00000 -0.50663 -0.59735 0.00000 -0.28167
|
|
141 10F+2 0.00000 -0.32939 -0.31697 0.00000 0.21808
|
|
142 10F-2 0.42568 0.00000 0.00000 -0.06797 0.00000
|
|
143 10F+3 0.72903 0.00000 0.00000 0.21666 0.00000
|
|
144 10F-3 0.00000 -0.20539 -0.17247 0.00000 -0.32408
|
|
145 4 H 1S -0.14452 0.08344 -0.08620 0.24411 -0.14094
|
|
146 2S 0.29309 -0.16921 0.41120 1.40558 -0.81151
|
|
147 3S -0.22924 0.13235 -0.12264 -1.18089 0.68179
|
|
148 4S 0.00747 -0.00431 -0.01719 0.01135 -0.00656
|
|
149 5PX 0.20224 0.35839 -0.15034 -0.92892 0.72978
|
|
150 5PY 0.35839 0.61607 0.08680 0.72978 -0.08624
|
|
151 5PZ -0.58899 0.34005 -0.59972 0.26703 -0.15417
|
|
152 6PX -0.36345 -1.01634 0.34343 0.69199 -0.69975
|
|
153 6PY -1.01634 -1.53701 -0.19828 -0.69975 -0.11601
|
|
154 6PZ 1.48018 -0.85458 1.68431 -0.05100 0.02944
|
|
155 7PX 0.00126 -0.47075 0.17134 0.75735 -0.80018
|
|
156 7PY -0.47075 -0.54231 -0.09892 -0.80018 -0.16662
|
|
157 7PZ 0.48052 -0.27743 0.45180 0.02710 -0.01565
|
|
158 8D 0 0.16308 -0.09416 0.20892 -0.17797 0.10275
|
|
159 8D+1 -0.27608 -0.02122 -0.32801 -0.19432 0.19946
|
|
160 8D-1 -0.02122 -0.30058 0.18938 0.19946 0.03599
|
|
161 8D+2 0.04142 0.34746 -0.10923 0.11676 -0.20129
|
|
162 8D-2 0.29963 0.04142 0.18919 -0.33612 0.11676
|
|
163 9D 0 0.44551 -0.25721 0.68373 0.62375 -0.36012
|
|
164 9D+1 -0.81135 0.30286 -0.69824 0.37265 -0.24522
|
|
165 9D-1 0.30286 -0.46163 0.40313 -0.24522 0.08950
|
|
166 9D+2 0.54535 1.10996 -0.09813 -0.24136 0.66009
|
|
167 9D-2 0.48025 0.54535 0.16997 0.93878 -0.24136
|
|
168 10F 0 -0.24501 0.14146 -0.18135 0.16989 -0.09809
|
|
169 10F+1 -0.36270 0.24929 -0.51732 -0.18193 0.17276
|
|
170 10F-1 0.24929 -0.07485 0.29868 0.17276 0.01756
|
|
171 10F+2 0.32695 0.23691 0.15848 -0.12386 0.00354
|
|
172 10F-2 -0.14062 0.32695 -0.27450 0.14657 -0.12386
|
|
173 10F+3 -0.36452 -0.63136 0.00000 -0.10833 -0.18763
|
|
174 10F-3 -0.17787 0.10270 -0.17247 -0.28066 0.16204
|
|
175 5 H 1S 0.14452 0.08344 -0.08620 -0.24411 -0.14094
|
|
176 2S -0.29309 -0.16921 0.41120 -1.40558 -0.81151
|
|
177 3S 0.22924 0.13235 -0.12264 1.18089 0.68179
|
|
178 4S -0.00747 -0.00431 -0.01719 -0.01135 -0.00656
|
|
179 5PX 0.20224 -0.35839 0.15034 -0.92892 -0.72978
|
|
180 5PY -0.35839 0.61607 0.08680 -0.72978 -0.08624
|
|
181 5PZ 0.58899 0.34005 -0.59972 -0.26703 -0.15417
|
|
182 6PX -0.36345 1.01634 -0.34343 0.69199 0.69975
|
|
183 6PY 1.01634 -1.53701 -0.19828 0.69975 -0.11601
|
|
184 6PZ -1.48018 -0.85458 1.68431 0.05100 0.02944
|
|
185 7PX 0.00126 0.47075 -0.17134 0.75735 0.80018
|
|
186 7PY 0.47075 -0.54231 -0.09892 0.80018 -0.16662
|
|
187 7PZ -0.48052 -0.27743 0.45180 -0.02710 -0.01565
|
|
188 8D 0 -0.16308 -0.09416 0.20892 0.17797 0.10275
|
|
189 8D+1 -0.27608 0.02122 0.32801 -0.19432 -0.19946
|
|
190 8D-1 0.02122 -0.30058 0.18938 -0.19946 0.03599
|
|
191 8D+2 -0.04142 0.34746 -0.10923 -0.11676 -0.20129
|
|
192 8D-2 0.29963 -0.04142 -0.18919 -0.33612 -0.11676
|
|
193 9D 0 -0.44551 -0.25721 0.68373 -0.62375 -0.36012
|
|
194 9D+1 -0.81135 -0.30286 0.69824 0.37265 0.24522
|
|
195 9D-1 -0.30286 -0.46163 0.40313 0.24522 0.08950
|
|
196 9D+2 -0.54535 1.10996 -0.09813 0.24136 0.66009
|
|
197 9D-2 0.48025 -0.54535 -0.16997 0.93878 0.24136
|
|
198 10F 0 0.24501 0.14146 -0.18135 -0.16989 -0.09809
|
|
199 10F+1 -0.36270 -0.24929 0.51732 -0.18193 -0.17276
|
|
200 10F-1 -0.24929 -0.07485 0.29868 -0.17276 0.01756
|
|
201 10F+2 -0.32695 0.23691 0.15848 0.12386 0.00354
|
|
202 10F-2 -0.14062 -0.32695 0.27450 0.14657 0.12386
|
|
203 10F+3 -0.36452 0.63136 0.00000 -0.10833 0.18763
|
|
204 10F-3 0.17787 0.10270 -0.17247 0.28066 0.16204
|
|
196 197 198 199 200
|
|
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 10.51480 10.60249 10.60249 10.89699 11.33229
|
|
1 1 C 1S -0.11665 0.00000 0.00000 0.00000 -0.26931
|
|
2 2S 0.24626 0.00000 0.00000 0.00000 -0.26736
|
|
3 3S 1.16710 0.00000 0.00000 0.00000 -5.70691
|
|
4 4S 9.82484 0.00000 0.00000 0.00000 20.31993
|
|
5 5S 3.87410 0.00000 0.00000 0.00000 3.69622
|
|
6 6PX 0.00000 0.44820 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.44820 0.00000 0.00000
|
|
8 6PZ 0.06106 0.00000 0.00000 0.00000 0.57817
|
|
9 7PX 0.00000 -1.34380 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -1.34380 0.00000 0.00000
|
|
11 7PZ -1.24067 0.00000 0.00000 0.00000 -1.52167
|
|
12 8PX 0.00000 -1.12097 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.12097 0.00000 0.00000
|
|
14 8PZ -1.00561 0.00000 0.00000 0.00000 -1.83947
|
|
15 9PX 0.00000 -0.05554 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.05554 0.00000 0.00000
|
|
17 9PZ -0.01390 0.00000 0.00000 0.00000 -0.00767
|
|
18 10D 0 -0.40564 0.00000 0.00000 0.00000 0.00019
|
|
19 10D+1 0.00000 0.26028 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.26028 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.36987 0.00000 0.00000
|
|
22 10D-2 0.00000 0.36987 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.21866 0.00000 0.00000 0.00000 -1.84710
|
|
24 11D+1 0.00000 -1.22087 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -1.22087 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -1.45807 0.00000 0.00000
|
|
27 11D-2 0.00000 -1.45807 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.02754 0.00000 0.00000 0.00000 -0.61413
|
|
29 12D+1 0.00000 0.12545 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.12545 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.32355 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.32355 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.04952 0.00000 0.00000 0.00000 0.54716
|
|
34 13F+1 0.00000 0.74417 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.74417 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.78335 0.00000 0.00000
|
|
37 13F-2 0.00000 0.78335 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 1.32434 0.00000
|
|
39 13F-3 0.01020 0.00000 0.00000 0.00000 -1.08293
|
|
40 14F 0 0.32422 0.00000 0.00000 0.00000 1.73063
|
|
41 14F+1 0.00000 0.94558 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.94558 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 1.30882 0.00000 0.00000
|
|
44 14F-2 0.00000 1.30882 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 1.90226 0.00000
|
|
46 14F-3 0.22912 0.00000 0.00000 0.00000 -2.31969
|
|
47 15G 0 0.07617 0.00000 0.00000 0.00000 0.27148
|
|
48 15G+1 0.00000 0.06715 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.06715 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.64637 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.64637 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -1.17704 0.00000
|
|
53 15G-3 -0.47480 0.00000 0.00000 0.00000 0.84556
|
|
54 15G+4 0.00000 0.00000 -0.94072 0.00000 0.00000
|
|
55 15G-4 0.00000 0.94072 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S 0.00213 0.00000 0.00000 0.00000 -0.00229
|
|
57 2S -0.00092 0.00000 0.00000 0.00000 -0.06994
|
|
58 3S 0.03304 0.00000 0.00000 0.00000 0.01272
|
|
59 4S 0.31532 0.00000 0.00000 0.00000 0.83772
|
|
60 5S -0.32686 0.00000 0.00000 0.00000 -0.92384
|
|
61 6S -1.23570 0.00000 0.00000 0.00000 -1.91287
|
|
62 7PX 0.00000 0.00225 0.00000 0.00000 0.00000
|
|
63 7PY 0.00000 0.00000 0.00225 0.00000 0.00000
|
|
64 7PZ -0.00440 0.00000 0.00000 0.00000 -0.00701
|
|
65 8PX 0.00000 0.01607 0.00000 0.00000 0.00000
|
|
66 8PY 0.00000 0.00000 0.01607 0.00000 0.00000
|
|
67 8PZ -0.04123 0.00000 0.00000 0.00000 -0.06642
|
|
68 9PX 0.00000 -0.00323 0.00000 0.00000 0.00000
|
|
69 9PY 0.00000 0.00000 -0.00323 0.00000 0.00000
|
|
70 9PZ -0.07133 0.00000 0.00000 0.00000 -0.20335
|
|
71 10PX 0.00000 -0.13449 0.00000 0.00000 0.00000
|
|
72 10PY 0.00000 0.00000 -0.13449 0.00000 0.00000
|
|
73 10PZ 0.92537 0.00000 0.00000 0.00000 2.09781
|
|
74 11PX 0.00000 -0.02352 0.00000 0.00000 0.00000
|
|
75 11PY 0.00000 0.00000 -0.02352 0.00000 0.00000
|
|
76 11PZ 0.30303 0.00000 0.00000 0.00000 0.43545
|
|
77 12D 0 -0.35308 0.00000 0.00000 0.00000 -0.89636
|
|
78 12D+1 0.00000 0.12532 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 0.12532 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00000 -0.02283 0.00000 0.00000
|
|
81 12D-2 0.00000 -0.02283 0.00000 0.00000 0.00000
|
|
82 13D 0 -0.23102 0.00000 0.00000 0.00000 -0.57579
|
|
83 13D+1 0.00000 0.07915 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 0.07915 0.00000 0.00000
|
|
85 13D+2 0.00000 0.00000 -0.04152 0.00000 0.00000
|
|
86 13D-2 0.00000 -0.04152 0.00000 0.00000 0.00000
|
|
87 14D 0 0.07382 0.00000 0.00000 0.00000 0.17249
|
|
88 14D+1 0.00000 -0.02331 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 -0.02331 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00000 0.02030 0.00000 0.00000
|
|
91 14D-2 0.00000 0.02030 0.00000 0.00000 0.00000
|
|
92 15F 0 0.16995 0.00000 0.00000 0.00000 0.43891
|
|
93 15F+1 0.00000 -0.09903 0.00000 0.00000 0.00000
|
|
94 15F-1 0.00000 0.00000 -0.09903 0.00000 0.00000
|
|
95 15F+2 0.00000 0.00000 0.08875 0.00000 0.00000
|
|
96 15F-2 0.00000 0.08875 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 -0.05377 0.00000
|
|
98 15F-3 -0.04659 0.00000 0.00000 0.00000 0.03138
|
|
99 16F 0 0.02608 0.00000 0.00000 0.00000 0.06349
|
|
100 16F+1 0.00000 -0.01739 0.00000 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00000 -0.01739 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00000 -0.01363 0.00000 0.00000
|
|
103 16F-2 0.00000 -0.01363 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.02190 0.00000
|
|
105 16F-3 0.02132 0.00000 0.00000 0.00000 -0.00672
|
|
106 17G 0 -0.04336 0.00000 0.00000 0.00000 -0.08657
|
|
107 17G+1 0.00000 0.04241 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 0.04241 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 -0.04755 0.00000 0.00000
|
|
110 17G-2 0.00000 -0.04755 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.03936 0.00000
|
|
112 17G-3 0.01610 0.00000 0.00000 0.00000 -0.05215
|
|
113 17G+4 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00115 0.00000 0.00000 0.00000
|
|
115 3 H 1S 0.61878 0.00000 0.15714 0.00000 0.82564
|
|
116 2S -0.48419 0.00000 -0.66980 0.00000 -4.19109
|
|
117 3S -4.10935 0.00000 0.62460 0.00000 -4.33111
|
|
118 4S -0.31061 0.00000 0.01720 0.00000 -0.24198
|
|
119 5PX 0.00000 -0.44171 0.00000 -0.37155 0.00000
|
|
120 5PY -1.04038 0.00000 -0.12635 0.00000 0.14434
|
|
121 5PZ 0.24190 0.00000 -0.45225 0.00000 0.02797
|
|
122 6PX 0.00000 1.52253 0.00000 1.61134 0.00000
|
|
123 6PY 1.75272 0.00000 0.63191 0.00000 2.01811
|
|
124 6PZ -0.46707 0.00000 1.63110 0.00000 -0.84244
|
|
125 7PX 0.00000 0.49157 0.00000 0.32911 0.00000
|
|
126 7PY 1.66959 0.00000 -0.23450 0.00000 1.37306
|
|
127 7PZ -0.51912 0.00000 0.34601 0.00000 -0.41356
|
|
128 8D 0 -0.08574 0.00000 0.42176 0.00000 0.22433
|
|
129 8D+1 0.00000 0.16246 0.00000 0.04977 0.00000
|
|
130 8D-1 -0.03134 0.00000 -0.55182 0.00000 0.38522
|
|
131 8D+2 -0.17401 0.00000 0.06848 0.00000 0.58601
|
|
132 8D-2 0.00000 -0.49380 0.00000 -0.68136 0.00000
|
|
133 9D 0 0.46846 0.00000 0.31036 0.00000 -0.00523
|
|
134 9D+1 0.00000 0.19713 0.00000 0.36491 0.00000
|
|
135 9D-1 0.52464 0.00000 -0.78741 0.00000 0.06476
|
|
136 9D+2 0.81467 0.00000 0.21936 0.00000 0.04235
|
|
137 9D-2 0.00000 -0.85726 0.00000 -0.66561 0.00000
|
|
138 10F 0 0.14879 0.00000 -0.16888 0.00000 -0.00696
|
|
139 10F+1 0.00000 -0.09589 0.00000 -0.09567 0.00000
|
|
140 10F-1 -0.15391 0.00000 -0.43366 0.00000 -0.01246
|
|
141 10F+2 0.19401 0.00000 -0.52560 0.00000 0.07934
|
|
142 10F-2 0.00000 -0.25534 0.00000 -0.22946 0.00000
|
|
143 10F+3 0.00000 -0.53757 0.00000 -0.52741 0.00000
|
|
144 10F-3 -0.15072 0.00000 -0.08253 0.00000 -0.05824
|
|
145 4 H 1S 0.61878 0.13609 -0.07857 0.00000 0.82564
|
|
146 2S -0.48419 -0.58006 0.33490 0.00000 -4.19109
|
|
147 3S -4.10935 0.54092 -0.31230 0.00000 -4.33111
|
|
148 4S -0.31061 0.01490 -0.00860 0.00000 -0.24198
|
|
149 5PX -0.90100 -0.20519 -0.13656 0.18577 0.12501
|
|
150 5PY 0.52019 -0.13656 -0.36287 0.32177 -0.07217
|
|
151 5PZ 0.24190 -0.39166 0.22612 0.00000 0.02797
|
|
152 6PX 1.51790 0.85456 0.38565 -0.80567 1.74773
|
|
153 6PY -0.87636 0.38565 1.29988 -1.39546 -1.00905
|
|
154 6PZ -0.46707 1.41257 -0.81555 0.00000 -0.84244
|
|
155 7PX 1.44591 -0.05298 0.31440 -0.16456 1.18911
|
|
156 7PY -0.83479 0.31440 0.31005 -0.28502 -0.68653
|
|
157 7PZ -0.51912 0.29966 -0.17301 0.00000 -0.41356
|
|
158 8D 0 -0.08574 0.36525 -0.21088 0.00000 0.22433
|
|
159 8D+1 -0.02714 -0.37325 0.30929 -0.02488 0.33361
|
|
160 8D-1 0.01567 0.30929 -0.01611 -0.04310 -0.19261
|
|
161 8D+2 0.08700 -0.24348 -0.35323 0.59007 -0.29301
|
|
162 8D-2 -0.15069 -0.07209 -0.24348 0.34068 0.50750
|
|
163 9D 0 0.46846 0.26878 -0.15518 0.00000 -0.00523
|
|
164 9D+1 0.45435 -0.54127 0.42632 -0.18245 0.05608
|
|
165 9D-1 -0.26232 0.42632 -0.04900 -0.31602 -0.03238
|
|
166 9D+2 -0.40733 -0.46619 -0.58811 0.57644 -0.02118
|
|
167 9D-2 0.70552 -0.04979 -0.46619 0.33281 0.03668
|
|
168 10F 0 0.14879 -0.14626 0.08444 0.00000 -0.00696
|
|
169 10F+1 -0.13329 -0.34921 0.14626 0.04784 -0.01079
|
|
170 10F-1 0.07695 0.14626 -0.18033 0.08286 0.00623
|
|
171 10F+2 -0.09700 0.11703 -0.32290 0.19872 -0.03967
|
|
172 10F-2 0.16802 -0.45804 0.11703 0.11473 0.06871
|
|
173 10F+3 0.00000 0.26878 0.46555 -0.52741 0.00000
|
|
174 10F-3 -0.15072 -0.07147 0.04126 0.00000 -0.05824
|
|
175 5 H 1S 0.61878 -0.13609 -0.07857 0.00000 0.82564
|
|
176 2S -0.48419 0.58006 0.33490 0.00000 -4.19109
|
|
177 3S -4.10935 -0.54092 -0.31230 0.00000 -4.33111
|
|
178 4S -0.31061 -0.01490 -0.00860 0.00000 -0.24198
|
|
179 5PX 0.90100 -0.20519 0.13656 0.18577 -0.12501
|
|
180 5PY 0.52019 0.13656 -0.36287 -0.32177 -0.07217
|
|
181 5PZ 0.24190 0.39166 0.22612 0.00000 0.02797
|
|
182 6PX -1.51790 0.85456 -0.38565 -0.80567 -1.74773
|
|
183 6PY -0.87636 -0.38565 1.29988 1.39546 -1.00905
|
|
184 6PZ -0.46707 -1.41257 -0.81555 0.00000 -0.84244
|
|
185 7PX -1.44591 -0.05298 -0.31440 -0.16456 -1.18911
|
|
186 7PY -0.83479 -0.31440 0.31005 0.28502 -0.68653
|
|
187 7PZ -0.51912 -0.29966 -0.17301 0.00000 -0.41356
|
|
188 8D 0 -0.08574 -0.36525 -0.21088 0.00000 0.22433
|
|
189 8D+1 0.02714 -0.37325 -0.30929 -0.02488 -0.33361
|
|
190 8D-1 0.01567 -0.30929 -0.01611 0.04310 -0.19261
|
|
191 8D+2 0.08700 0.24348 -0.35323 -0.59007 -0.29301
|
|
192 8D-2 0.15069 -0.07209 0.24348 0.34068 -0.50750
|
|
193 9D 0 0.46846 -0.26878 -0.15518 0.00000 -0.00523
|
|
194 9D+1 -0.45435 -0.54127 -0.42632 -0.18245 -0.05608
|
|
195 9D-1 -0.26232 -0.42632 -0.04900 0.31602 -0.03238
|
|
196 9D+2 -0.40733 0.46619 -0.58811 -0.57644 -0.02118
|
|
197 9D-2 -0.70552 -0.04979 0.46619 0.33281 -0.03668
|
|
198 10F 0 0.14879 0.14626 0.08444 0.00000 -0.00696
|
|
199 10F+1 0.13329 -0.34921 -0.14626 0.04784 0.01079
|
|
200 10F-1 0.07695 -0.14626 -0.18033 -0.08286 0.00623
|
|
201 10F+2 -0.09700 -0.11703 -0.32290 -0.19872 -0.03967
|
|
202 10F-2 -0.16802 -0.45804 -0.11703 0.11473 -0.06871
|
|
203 10F+3 0.00000 0.26878 -0.46555 -0.52741 0.00000
|
|
204 10F-3 -0.15072 0.07147 0.04126 0.00000 -0.05824
|
|
201 202 203 204
|
|
(E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 12.76976 12.76976 23.96812 26.92624
|
|
1 1 C 1S 0.00000 0.00000 0.53464 2.29087
|
|
2 2S 0.00000 0.00000 0.82094 3.82291
|
|
3 3S 0.00000 0.00000 0.23111 6.29623
|
|
4 4S 0.00000 0.00000 1.81183 -1.89833
|
|
5 5S 0.00000 0.00000 0.04623 0.20702
|
|
6 6PX -1.19484 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 1.19484 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.03115 0.14658
|
|
9 7PX 4.63356 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -4.63356 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.55763 -0.79744
|
|
12 8PX 6.86307 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -6.86307 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 3.37217 -2.65960
|
|
15 9PX 0.78224 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.78224 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.27448 -0.37752
|
|
18 10D 0 0.00000 0.00000 -0.17230 -0.07405
|
|
19 10D+1 -0.18403 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.18403 0.00000 0.00000
|
|
21 10D+2 0.00000 0.22518 0.00000 0.00000
|
|
22 10D-2 -0.22518 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.17968 -0.98793
|
|
24 11D+1 -2.23013 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 2.23013 0.00000 0.00000
|
|
26 11D+2 0.00000 3.78024 0.00000 0.00000
|
|
27 11D-2 -3.78024 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.85129 -0.64969
|
|
29 12D+1 -0.85549 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.85549 0.00000 0.00000
|
|
31 12D+2 0.00000 1.53498 0.00000 0.00000
|
|
32 12D-2 -1.53498 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.13134 0.32548
|
|
34 13F+1 -0.37118 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.37118 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.79752 0.00000 0.00000
|
|
37 13F-2 0.79752 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.16551 -0.53926
|
|
40 14F 0 0.00000 0.00000 0.05909 -0.67742
|
|
41 14F+1 -0.34535 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.34535 0.00000 0.00000
|
|
43 14F+2 0.00000 -1.00197 0.00000 0.00000
|
|
44 14F-2 1.00197 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.28438 0.42872
|
|
47 15G 0 0.00000 0.00000 0.11778 -0.12463
|
|
48 15G+1 0.34208 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.34208 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.04928 0.00000 0.00000
|
|
51 15G-2 0.04928 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.00836 0.03786
|
|
54 15G+4 0.00000 -0.29618 0.00000 0.00000
|
|
55 15G-4 -0.29618 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S 0.00000 0.00000 0.73743 -0.21128
|
|
57 2S 0.00000 0.00000 4.21772 -1.15283
|
|
58 3S 0.00000 0.00000 6.75495 -1.96873
|
|
59 4S 0.00000 0.00000 6.26621 -2.52894
|
|
60 5S 0.00000 0.00000 -4.97969 2.20283
|
|
61 6S 0.00000 0.00000 -0.55850 1.68497
|
|
62 7PX 0.00099 0.00000 0.00000 0.00000
|
|
63 7PY 0.00000 -0.00099 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 0.05720 -0.01850
|
|
65 8PX 0.00366 0.00000 0.00000 0.00000
|
|
66 8PY 0.00000 -0.00366 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 0.21266 -0.03847
|
|
68 9PX -0.01832 0.00000 0.00000 0.00000
|
|
69 9PY 0.00000 0.01832 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 -0.97738 0.58609
|
|
71 10PX 0.02858 0.00000 0.00000 0.00000
|
|
72 10PY 0.00000 -0.02858 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 2.85665 -2.64173
|
|
74 11PX -0.06779 0.00000 0.00000 0.00000
|
|
75 11PY 0.00000 0.06779 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 0.03234 -0.36564
|
|
77 12D 0 0.00000 0.00000 -1.07626 1.15618
|
|
78 12D+1 -0.00499 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00499 0.00000 0.00000
|
|
80 12D+2 0.00000 -0.00179 0.00000 0.00000
|
|
81 12D-2 0.00179 0.00000 0.00000 0.00000
|
|
82 13D 0 0.00000 0.00000 -0.41425 0.53331
|
|
83 13D+1 -0.01928 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 0.01928 0.00000 0.00000
|
|
85 13D+2 0.00000 0.01666 0.00000 0.00000
|
|
86 13D-2 -0.01666 0.00000 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.21043 -0.20600
|
|
88 14D+1 0.01170 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 -0.01170 0.00000 0.00000
|
|
90 14D+2 0.00000 -0.00903 0.00000 0.00000
|
|
91 14D-2 0.00903 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.59366 -0.59193
|
|
93 15F+1 0.02853 0.00000 0.00000 0.00000
|
|
94 15F-1 0.00000 -0.02853 0.00000 0.00000
|
|
95 15F+2 0.00000 -0.04379 0.00000 0.00000
|
|
96 15F-2 0.04379 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00029 -0.03612
|
|
99 16F 0 0.00000 0.00000 -0.07671 -0.01343
|
|
100 16F+1 0.00120 0.00000 0.00000 0.00000
|
|
101 16F-1 0.00000 -0.00120 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00288 0.00000 0.00000
|
|
103 16F-2 -0.00288 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00181 0.01332
|
|
106 17G 0 0.00000 0.00000 -0.14855 0.14948
|
|
107 17G+1 -0.02471 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 0.02471 0.00000 0.00000
|
|
109 17G+2 0.00000 0.03753 0.00000 0.00000
|
|
110 17G-2 -0.03753 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 -0.00470 0.02783
|
|
113 17G+4 0.00000 -0.00130 0.00000 0.00000
|
|
114 17G-4 -0.00130 0.00000 0.00000 0.00000
|
|
115 3 H 1S 0.00000 -1.39899 0.10401 0.24054
|
|
116 2S 0.00000 4.79141 -0.34061 -0.11487
|
|
117 3S 0.00000 7.12279 0.46953 -1.31412
|
|
118 4S 0.00000 0.20051 0.00719 -0.10347
|
|
119 5PX -0.14104 0.00000 0.00000 0.00000
|
|
120 5PY 0.00000 0.51387 -0.03047 -0.23317
|
|
121 5PZ 0.00000 -0.13746 0.10097 0.05756
|
|
122 6PX 0.39776 0.00000 0.00000 0.00000
|
|
123 6PY 0.00000 -4.12236 0.23476 0.94415
|
|
124 6PZ 0.00000 1.22256 -0.34587 -0.24414
|
|
125 7PX 0.12435 0.00000 0.00000 0.00000
|
|
126 7PY 0.00000 -2.50787 -0.17045 0.63711
|
|
127 7PZ 0.00000 0.85003 -0.19113 -0.22556
|
|
128 8D 0 0.00000 -0.33974 0.06344 0.06427
|
|
129 8D+1 -0.00237 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00000 -0.44687 0.01624 0.07975
|
|
131 8D+2 0.00000 -0.69842 0.03927 0.12883
|
|
132 8D-2 -0.01276 0.00000 0.00000 0.00000
|
|
133 9D 0 0.00000 -0.53422 -0.17831 0.27492
|
|
134 9D+1 0.01582 0.00000 0.00000 0.00000
|
|
135 9D-1 0.00000 -0.70783 0.23711 0.39184
|
|
136 9D+2 0.00000 -1.16419 0.11626 0.60294
|
|
137 9D-2 -0.28820 0.00000 0.00000 0.00000
|
|
138 10F 0 0.00000 -0.26234 0.02292 0.16766
|
|
139 10F+1 -0.03475 0.00000 0.00000 0.00000
|
|
140 10F-1 0.00000 0.19735 0.02136 -0.09918
|
|
141 10F+2 0.00000 -0.32677 0.05604 0.18249
|
|
142 10F-2 -0.00134 0.00000 0.00000 0.00000
|
|
143 10F+3 -0.08970 0.00000 0.00000 0.00000
|
|
144 10F-3 0.00000 0.44109 -0.07467 -0.25857
|
|
145 4 H 1S 1.21156 0.69949 0.10401 0.24054
|
|
146 2S -4.14949 -2.39571 -0.34061 -0.11487
|
|
147 3S -6.16852 -3.56140 0.46953 -1.31412
|
|
148 4S -0.17365 -0.10026 0.00719 -0.10347
|
|
149 5PX -0.42066 -0.16144 -0.02639 -0.20193
|
|
150 5PY 0.16144 0.23425 0.01523 0.11658
|
|
151 5PZ 0.11905 0.06873 0.10097 0.05756
|
|
152 6PX 3.19121 1.61280 0.20330 0.81766
|
|
153 6PY -1.61280 -1.32891 -0.11738 -0.47208
|
|
154 6PZ -1.05876 -0.61128 -0.34587 -0.24414
|
|
155 7PX 1.91199 1.03209 -0.14761 0.55175
|
|
156 7PY -1.03209 -0.72023 0.08523 -0.31855
|
|
157 7PZ -0.73615 -0.42501 -0.19113 -0.22556
|
|
158 8D 0 0.29422 0.16987 0.06344 0.06427
|
|
159 8D+1 0.33456 0.19453 0.01407 0.06906
|
|
160 8D-1 -0.19453 -0.10994 -0.00812 -0.03987
|
|
161 8D+2 -0.30795 -0.16503 -0.01964 -0.06442
|
|
162 8D-2 0.52063 0.30795 0.03401 0.11157
|
|
163 9D 0 0.46265 0.26711 -0.17831 0.27492
|
|
164 9D+1 0.53483 0.29965 0.20534 0.33934
|
|
165 9D-1 -0.29965 -0.18882 -0.11855 -0.19592
|
|
166 9D+2 -0.62890 -0.07490 -0.05813 -0.30147
|
|
167 9D-2 0.80109 0.62890 0.10069 0.52216
|
|
168 10F 0 0.22719 0.13117 0.02292 0.16766
|
|
169 10F+1 -0.15670 -0.07041 0.01849 -0.08589
|
|
170 10F-1 0.07041 0.07540 -0.01068 0.04959
|
|
171 10F+2 -0.14208 -0.08068 -0.02802 -0.09125
|
|
172 10F-2 0.24474 0.14208 0.04853 0.15804
|
|
173 10F+3 0.04485 -0.07768 0.00000 0.00000
|
|
174 10F-3 -0.38200 -0.22055 -0.07467 -0.25857
|
|
175 5 H 1S -1.21156 0.69949 0.10401 0.24054
|
|
176 2S 4.14949 -2.39571 -0.34061 -0.11487
|
|
177 3S 6.16852 -3.56140 0.46953 -1.31412
|
|
178 4S 0.17365 -0.10026 0.00719 -0.10347
|
|
179 5PX -0.42066 0.16144 0.02639 0.20193
|
|
180 5PY -0.16144 0.23425 0.01523 0.11658
|
|
181 5PZ -0.11905 0.06873 0.10097 0.05756
|
|
182 6PX 3.19121 -1.61280 -0.20330 -0.81766
|
|
183 6PY 1.61280 -1.32891 -0.11738 -0.47208
|
|
184 6PZ 1.05876 -0.61128 -0.34587 -0.24414
|
|
185 7PX 1.91199 -1.03209 0.14761 -0.55175
|
|
186 7PY 1.03209 -0.72023 0.08523 -0.31855
|
|
187 7PZ 0.73615 -0.42501 -0.19113 -0.22556
|
|
188 8D 0 -0.29422 0.16987 0.06344 0.06427
|
|
189 8D+1 0.33456 -0.19453 -0.01407 -0.06906
|
|
190 8D-1 0.19453 -0.10994 -0.00812 -0.03987
|
|
191 8D+2 0.30795 -0.16503 -0.01964 -0.06442
|
|
192 8D-2 0.52063 -0.30795 -0.03401 -0.11157
|
|
193 9D 0 -0.46265 0.26711 -0.17831 0.27492
|
|
194 9D+1 0.53483 -0.29965 -0.20534 -0.33934
|
|
195 9D-1 0.29965 -0.18882 -0.11855 -0.19592
|
|
196 9D+2 0.62890 -0.07490 -0.05813 -0.30147
|
|
197 9D-2 0.80109 -0.62890 -0.10069 -0.52216
|
|
198 10F 0 -0.22719 0.13117 0.02292 0.16766
|
|
199 10F+1 -0.15670 0.07041 -0.01849 0.08589
|
|
200 10F-1 -0.07041 0.07540 -0.01068 0.04959
|
|
201 10F+2 0.14208 -0.08068 -0.02802 -0.09125
|
|
202 10F-2 0.24474 -0.14208 -0.04853 -0.15804
|
|
203 10F+3 0.04485 0.07768 0.00000 0.00000
|
|
204 10F-3 0.38200 -0.22055 -0.07467 -0.25857
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40528
|
|
2 2S -0.27555 0.19870
|
|
3 3S -0.00979 0.02757 0.03897
|
|
4 4S -0.05471 0.08349 0.08587 0.19877
|
|
5 5S -0.01236 0.01956 0.02088 0.04726 0.01166
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00225 -0.00305 -0.00412 -0.00185 -0.00138
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00250 -0.00461 -0.00792 -0.00307 -0.00259
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00246 -0.00410 -0.00768 0.00128 -0.00198
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00143 -0.00234 -0.00329 -0.00300 -0.00124
|
|
18 10D 0 0.00032 -0.00049 -0.00060 -0.00091 -0.00029
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00009 -0.00043 -0.00109 -0.00003 -0.00039
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00053 -0.00078 -0.00114 -0.00063 -0.00051
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00007 0.00025 0.00034 0.00091 0.00019
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00012 -0.00034 -0.00049 -0.00103 -0.00026
|
|
40 14F 0 -0.00114 0.00177 0.00172 0.00470 0.00098
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00083 -0.00133 -0.00143 -0.00321 -0.00075
|
|
47 15G 0 -0.00011 0.00017 0.00015 0.00052 0.00010
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00008 0.00019 0.00025 0.00058 0.00013
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S -0.00007 0.00006 -0.00023 0.00013 -0.00105
|
|
57 2S 0.00008 0.00001 0.00072 -0.00029 0.00221
|
|
58 3S -0.00011 -0.00040 -0.00302 0.00027 -0.00764
|
|
59 4S 0.00031 -0.00108 -0.00290 -0.00249 -0.00550
|
|
60 5S 0.00030 -0.00112 -0.00532 0.00052 -0.01229
|
|
61 6S 0.00448 -0.00712 -0.00832 -0.01866 -0.00944
|
|
62 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PZ -0.00613 0.00987 0.00866 0.03217 0.00697
|
|
65 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PZ 0.00034 -0.00055 -0.00032 -0.00239 -0.00051
|
|
68 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PZ 0.00878 -0.01389 -0.01122 -0.04779 -0.01012
|
|
71 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10PZ 0.00856 -0.01414 -0.01108 -0.05299 -0.01121
|
|
74 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 11PZ 0.00167 -0.00272 -0.00130 -0.01348 -0.00277
|
|
77 12D 0 -0.00098 0.00185 0.00177 0.00680 0.00152
|
|
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13D 0 -0.00144 0.00240 0.00224 0.00756 0.00154
|
|
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14D 0 -0.00100 0.00158 0.00143 0.00477 0.00102
|
|
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00022 -0.00047 -0.00045 -0.00188 -0.00034
|
|
93 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
99 16F 0 0.00030 -0.00048 -0.00044 -0.00149 -0.00030
|
|
100 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
106 17G 0 -0.00009 0.00017 0.00016 0.00057 0.00010
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 3 H 1S -0.00372 0.00608 0.00688 0.01411 0.00357
|
|
116 2S -0.00901 0.01465 0.01659 0.03351 0.00859
|
|
117 3S -0.00842 0.01466 0.01766 0.03385 0.00887
|
|
118 4S -0.00069 0.00115 0.00166 0.00131 0.00047
|
|
119 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PY 0.00037 -0.00063 -0.00071 -0.00150 -0.00037
|
|
121 5PZ -0.00011 0.00017 0.00017 0.00046 0.00010
|
|
122 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PY 0.00099 -0.00153 -0.00171 -0.00333 -0.00088
|
|
124 6PZ -0.00029 0.00047 0.00046 0.00135 0.00029
|
|
125 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PY 0.00011 -0.00057 -0.00105 -0.00152 -0.00045
|
|
127 7PZ 0.00005 0.00004 0.00005 0.00062 0.00012
|
|
128 8D 0 0.00004 -0.00006 -0.00007 -0.00012 -0.00004
|
|
129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00003 -0.00007 -0.00008 -0.00020 -0.00005
|
|
131 8D+2 0.00006 -0.00012 -0.00015 -0.00030 -0.00008
|
|
132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D 0 0.00007 -0.00010 -0.00013 -0.00012 -0.00005
|
|
134 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D-1 0.00010 -0.00016 -0.00015 -0.00045 -0.00009
|
|
136 9D+2 0.00019 -0.00027 -0.00028 -0.00052 -0.00014
|
|
137 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F 0 0.00000 -0.00001 -0.00003 -0.00006 -0.00001
|
|
139 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-1 -0.00001 0.00001 0.00002 0.00000 0.00001
|
|
141 10F+2 -0.00002 0.00001 -0.00001 -0.00003 -0.00001
|
|
142 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F-3 -0.00001 0.00002 0.00004 0.00007 0.00002
|
|
145 4 H 1S -0.00372 0.00608 0.00688 0.01411 0.00357
|
|
146 2S -0.00901 0.01465 0.01659 0.03351 0.00859
|
|
147 3S -0.00842 0.01466 0.01766 0.03385 0.00887
|
|
148 4S -0.00069 0.00115 0.00166 0.00131 0.00047
|
|
149 5PX 0.00032 -0.00054 -0.00062 -0.00130 -0.00032
|
|
150 5PY -0.00019 0.00031 0.00036 0.00075 0.00019
|
|
151 5PZ -0.00011 0.00017 0.00017 0.00046 0.00010
|
|
152 6PX 0.00085 -0.00133 -0.00148 -0.00289 -0.00077
|
|
153 6PY -0.00049 0.00077 0.00085 0.00167 0.00044
|
|
154 6PZ -0.00029 0.00047 0.00046 0.00135 0.00029
|
|
155 7PX 0.00009 -0.00049 -0.00091 -0.00132 -0.00039
|
|
156 7PY -0.00005 0.00029 0.00053 0.00076 0.00023
|
|
157 7PZ 0.00005 0.00004 0.00005 0.00062 0.00012
|
|
158 8D 0 0.00004 -0.00006 -0.00007 -0.00012 -0.00004
|
|
159 8D+1 0.00003 -0.00006 -0.00007 -0.00017 -0.00004
|
|
160 8D-1 -0.00002 0.00003 0.00004 0.00010 0.00002
|
|
161 8D+2 -0.00003 0.00006 0.00007 0.00015 0.00004
|
|
162 8D-2 0.00006 -0.00010 -0.00013 -0.00026 -0.00007
|
|
163 9D 0 0.00007 -0.00010 -0.00013 -0.00012 -0.00005
|
|
164 9D+1 0.00008 -0.00014 -0.00013 -0.00039 -0.00008
|
|
165 9D-1 -0.00005 0.00008 0.00008 0.00022 0.00005
|
|
166 9D+2 -0.00009 0.00013 0.00014 0.00026 0.00007
|
|
167 9D-2 0.00016 -0.00023 -0.00024 -0.00045 -0.00012
|
|
168 10F 0 0.00000 -0.00001 -0.00003 -0.00006 -0.00001
|
|
169 10F+1 -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
170 10F-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
171 10F+2 0.00001 0.00000 0.00001 0.00002 0.00000
|
|
172 10F-2 -0.00002 0.00001 -0.00001 -0.00003 -0.00001
|
|
173 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F-3 -0.00001 0.00002 0.00004 0.00007 0.00002
|
|
175 5 H 1S -0.00372 0.00608 0.00688 0.01411 0.00357
|
|
176 2S -0.00901 0.01465 0.01659 0.03351 0.00859
|
|
177 3S -0.00842 0.01466 0.01766 0.03385 0.00887
|
|
178 4S -0.00069 0.00115 0.00166 0.00131 0.00047
|
|
179 5PX -0.00032 0.00054 0.00062 0.00130 0.00032
|
|
180 5PY -0.00019 0.00031 0.00036 0.00075 0.00019
|
|
181 5PZ -0.00011 0.00017 0.00017 0.00046 0.00010
|
|
182 6PX -0.00085 0.00133 0.00148 0.00289 0.00077
|
|
183 6PY -0.00049 0.00077 0.00085 0.00167 0.00044
|
|
184 6PZ -0.00029 0.00047 0.00046 0.00135 0.00029
|
|
185 7PX -0.00009 0.00049 0.00091 0.00132 0.00039
|
|
186 7PY -0.00005 0.00029 0.00053 0.00076 0.00023
|
|
187 7PZ 0.00005 0.00004 0.00005 0.00062 0.00012
|
|
188 8D 0 0.00004 -0.00006 -0.00007 -0.00012 -0.00004
|
|
189 8D+1 -0.00003 0.00006 0.00007 0.00017 0.00004
|
|
190 8D-1 -0.00002 0.00003 0.00004 0.00010 0.00002
|
|
191 8D+2 -0.00003 0.00006 0.00007 0.00015 0.00004
|
|
192 8D-2 -0.00006 0.00010 0.00013 0.00026 0.00007
|
|
193 9D 0 0.00007 -0.00010 -0.00013 -0.00012 -0.00005
|
|
194 9D+1 -0.00008 0.00014 0.00013 0.00039 0.00008
|
|
195 9D-1 -0.00005 0.00008 0.00008 0.00022 0.00005
|
|
196 9D+2 -0.00009 0.00013 0.00014 0.00026 0.00007
|
|
197 9D-2 -0.00016 0.00023 0.00024 0.00045 0.00012
|
|
198 10F 0 0.00000 -0.00001 -0.00003 -0.00006 -0.00001
|
|
199 10F+1 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
200 10F-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
201 10F+2 0.00001 0.00000 0.00001 0.00002 0.00000
|
|
202 10F-2 0.00002 -0.00001 0.00001 0.00003 0.00001
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 -0.00001 0.00002 0.00004 0.00007 0.00002
|
|
6 7 8 9 10
|
|
6 6PX 0.01395
|
|
7 6PY 0.00000 0.01395
|
|
8 6PZ 0.00000 0.00000 0.00835
|
|
9 7PX 0.02699 0.00000 0.00000 0.05220
|
|
10 7PY 0.00000 0.02699 0.00000 0.00000 0.05220
|
|
11 7PZ 0.00000 0.00000 0.01641 0.00000 0.00000
|
|
12 8PX 0.03151 0.00000 0.00000 0.06095 0.00000
|
|
13 8PY 0.00000 0.03151 0.00000 0.00000 0.06095
|
|
14 8PZ 0.00000 0.00000 0.02051 0.00000 0.00000
|
|
15 9PX 0.01010 0.00000 0.00000 0.01954 0.00000
|
|
16 9PY 0.00000 0.01010 0.00000 0.00000 0.01954
|
|
17 9PZ 0.00000 0.00000 0.00501 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
19 10D+1 -0.00050 0.00000 0.00000 -0.00097 0.00000
|
|
20 10D-1 0.00000 -0.00050 0.00000 0.00000 -0.00097
|
|
21 10D+2 0.00000 -0.00076 0.00000 0.00000 -0.00147
|
|
22 10D-2 -0.00076 0.00000 0.00000 -0.00147 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00260 0.00000 0.00000
|
|
24 11D+1 -0.00095 0.00000 0.00000 -0.00185 0.00000
|
|
25 11D-1 0.00000 -0.00095 0.00000 0.00000 -0.00185
|
|
26 11D+2 0.00000 -0.00188 0.00000 0.00000 -0.00363
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176 2S 0.00015 0.00016 0.00003 0.00002 0.00000
|
|
177 3S 0.00020 0.00026 0.00004 0.00003 0.00001
|
|
178 4S 0.00005 0.00009 0.00002 0.00001 0.00000
|
|
179 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 6PX 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
183 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
184 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
185 7PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
186 7PY -0.00001 0.00002 0.00000 0.00000 0.00000
|
|
187 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 172 173 174 175
|
|
171 10F+2 0.00000
|
|
172 10F-2 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 0.00000
|
|
174 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
175 5 H 1S 0.00000 0.00001 -0.00002 -0.00001 0.00534
|
|
176 2S 0.00001 0.00004 -0.00004 -0.00003 0.01410
|
|
177 3S 0.00000 0.00006 -0.00006 -0.00004 0.01883
|
|
178 4S 0.00000 0.00002 -0.00002 -0.00002 0.00524
|
|
179 5PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
180 5PY 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
182 6PX 0.00000 0.00000 0.00000 0.00000 0.00124
|
|
183 6PY 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
184 6PZ 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
185 7PX 0.00000 0.00000 0.00000 0.00000 0.00094
|
|
186 7PY 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
187 7PZ 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
176 177 178 179 180
|
|
176 2S 0.03729
|
|
177 3S 0.05005 0.06846
|
|
178 4S 0.01410 0.02030 0.00687
|
|
179 5PX 0.00081 0.00104 0.00027 0.00002
|
|
180 5PY 0.00047 0.00060 0.00015 0.00001 0.00001
|
|
181 5PZ 0.00030 0.00037 0.00008 0.00001 0.00000
|
|
182 6PX 0.00327 0.00439 0.00124 0.00007 0.00004
|
|
183 6PY 0.00189 0.00253 0.00071 0.00004 0.00003
|
|
184 6PZ 0.00135 0.00174 0.00040 0.00003 0.00002
|
|
185 7PX 0.00251 0.00349 0.00110 0.00006 0.00002
|
|
186 7PY 0.00145 0.00201 0.00064 0.00002 0.00003
|
|
187 7PZ 0.00037 0.00044 0.00004 0.00001 0.00000
|
|
188 8D 0 -0.00011 -0.00015 -0.00004 0.00000 0.00000
|
|
189 8D+1 0.00017 0.00022 0.00006 0.00000 0.00000
|
|
190 8D-1 0.00010 0.00013 0.00003 0.00000 0.00000
|
|
191 8D+2 0.00014 0.00019 0.00005 0.00000 0.00000
|
|
192 8D-2 0.00024 0.00033 0.00009 0.00001 0.00000
|
|
193 9D 0 -0.00039 -0.00056 -0.00019 -0.00001 0.00000
|
|
194 9D+1 0.00039 0.00051 0.00013 0.00001 0.00000
|
|
195 9D-1 0.00023 0.00030 0.00007 0.00000 0.00000
|
|
196 9D+2 0.00033 0.00045 0.00013 0.00001 0.00000
|
|
197 9D-2 0.00057 0.00078 0.00023 0.00001 0.00001
|
|
198 10F 0 -0.00008 -0.00011 -0.00003 0.00000 0.00000
|
|
199 10F+1 -0.00004 -0.00006 -0.00002 0.00000 0.00000
|
|
200 10F-1 -0.00003 -0.00004 -0.00001 0.00000 0.00000
|
|
201 10F+2 0.00004 0.00005 0.00001 0.00000 0.00000
|
|
202 10F-2 0.00006 0.00008 0.00002 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00011 0.00015 0.00004 0.00000 0.00000
|
|
181 182 183 184 185
|
|
181 5PZ 0.00000
|
|
182 6PX 0.00002 0.00030
|
|
183 6PY 0.00001 0.00015 0.00012
|
|
184 6PZ 0.00002 0.00011 0.00006 0.00009
|
|
185 7PX 0.00001 0.00024 0.00011 0.00006 0.00023
|
|
186 7PY 0.00001 0.00011 0.00011 0.00003 0.00008
|
|
187 7PZ 0.00001 0.00002 0.00001 0.00006 -0.00002
|
|
188 8D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00001
|
|
189 8D+1 0.00000 0.00001 0.00001 0.00001 0.00001
|
|
190 8D-1 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
191 8D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
192 8D-2 0.00000 0.00002 0.00001 0.00001 0.00001
|
|
193 9D 0 0.00000 -0.00004 -0.00002 0.00000 -0.00004
|
|
194 9D+1 0.00001 0.00003 0.00002 0.00002 0.00002
|
|
195 9D-1 0.00000 0.00002 0.00001 0.00001 0.00001
|
|
196 9D+2 0.00000 0.00003 0.00001 0.00001 0.00003
|
|
197 9D-2 0.00000 0.00005 0.00003 0.00002 0.00004
|
|
198 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00001 0.00001 0.00000 0.00001
|
|
186 187 188 189 190
|
|
186 7PY 0.00014
|
|
187 7PZ -0.00001 0.00006
|
|
188 8D 0 -0.00001 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 -0.00002 0.00001 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 192 193 194 195
|
|
191 8D+2 0.00000
|
|
192 8D-2 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00001
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 197 198 199 200
|
|
196 9D+2 0.00000
|
|
197 9D-2 0.00000 0.00001
|
|
198 10F 0 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204
|
|
201 10F+2 0.00000
|
|
202 10F-2 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40528
|
|
2 2S -0.27555 0.19870
|
|
3 3S -0.00979 0.02757 0.03897
|
|
4 4S -0.05471 0.08349 0.08587 0.19877
|
|
5 5S -0.01236 0.01956 0.02088 0.04726 0.01166
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00225 -0.00305 -0.00412 -0.00185 -0.00138
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00250 -0.00461 -0.00792 -0.00307 -0.00259
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00246 -0.00410 -0.00768 0.00128 -0.00198
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00143 -0.00234 -0.00329 -0.00300 -0.00124
|
|
18 10D 0 0.00032 -0.00049 -0.00060 -0.00091 -0.00029
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00009 -0.00043 -0.00109 -0.00003 -0.00039
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00053 -0.00078 -0.00114 -0.00063 -0.00051
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00007 0.00025 0.00034 0.00091 0.00019
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00012 -0.00034 -0.00049 -0.00103 -0.00026
|
|
40 14F 0 -0.00114 0.00177 0.00172 0.00470 0.00098
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00083 -0.00133 -0.00143 -0.00321 -0.00075
|
|
47 15G 0 -0.00011 0.00017 0.00015 0.00052 0.00010
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00008 0.00019 0.00025 0.00058 0.00013
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 Cl 1S -0.00007 0.00006 -0.00023 0.00013 -0.00105
|
|
57 2S 0.00008 0.00001 0.00072 -0.00029 0.00221
|
|
58 3S -0.00011 -0.00040 -0.00302 0.00027 -0.00764
|
|
59 4S 0.00031 -0.00108 -0.00290 -0.00249 -0.00550
|
|
60 5S 0.00030 -0.00112 -0.00532 0.00052 -0.01229
|
|
61 6S 0.00448 -0.00712 -0.00832 -0.01866 -0.00944
|
|
62 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PZ -0.00613 0.00987 0.00866 0.03217 0.00697
|
|
65 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PZ 0.00034 -0.00055 -0.00032 -0.00239 -0.00051
|
|
68 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PZ 0.00878 -0.01389 -0.01122 -0.04779 -0.01012
|
|
71 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10PZ 0.00856 -0.01414 -0.01108 -0.05299 -0.01121
|
|
74 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 11PZ 0.00167 -0.00272 -0.00130 -0.01348 -0.00277
|
|
77 12D 0 -0.00098 0.00185 0.00177 0.00680 0.00152
|
|
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13D 0 -0.00144 0.00240 0.00224 0.00756 0.00154
|
|
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14D 0 -0.00100 0.00158 0.00143 0.00477 0.00102
|
|
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00022 -0.00047 -0.00045 -0.00188 -0.00034
|
|
93 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
99 16F 0 0.00030 -0.00048 -0.00044 -0.00149 -0.00030
|
|
100 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
106 17G 0 -0.00009 0.00017 0.00016 0.00057 0.00010
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 3 H 1S -0.00372 0.00608 0.00688 0.01411 0.00357
|
|
116 2S -0.00901 0.01465 0.01659 0.03351 0.00859
|
|
117 3S -0.00842 0.01466 0.01766 0.03385 0.00887
|
|
118 4S -0.00069 0.00115 0.00166 0.00131 0.00047
|
|
119 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PY 0.00037 -0.00063 -0.00071 -0.00150 -0.00037
|
|
121 5PZ -0.00011 0.00017 0.00017 0.00046 0.00010
|
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192 8D-2 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
193 9D 0 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
194 9D+1 0.00000 0.00001 -0.00002 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00002 -0.00001 -0.00001 0.00001
|
|
196 9D+2 0.00000 -0.00002 0.00000 0.00000 -0.00002
|
|
197 9D-2 0.00000 0.00001 -0.00001 -0.00002 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 7PY 0.00014
|
|
157 7PZ -0.00001 0.00006
|
|
158 8D 0 -0.00001 0.00000 0.00000
|
|
159 8D+1 0.00000 0.00000 0.00000 0.00000
|
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160 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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161 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
163 9D 0 -0.00002 0.00001 0.00000 0.00000 0.00000
|
|
164 9D+1 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
165 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
166 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
168 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 5 H 1S -0.00047 -0.00020 -0.00001 0.00001 -0.00002
|
|
176 2S -0.00128 -0.00056 -0.00002 0.00004 -0.00005
|
|
177 3S -0.00184 -0.00083 -0.00002 0.00007 -0.00007
|
|
178 4S -0.00056 -0.00033 0.00000 0.00003 -0.00003
|
|
179 5PX -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
180 5PY -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
181 5PZ -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
182 6PX -0.00010 -0.00005 0.00000 0.00000 0.00000
|
|
183 6PY -0.00006 -0.00005 0.00000 0.00001 0.00000
|
|
184 6PZ -0.00009 0.00001 0.00000 0.00000 0.00000
|
|
185 7PX -0.00005 -0.00006 0.00000 0.00000 0.00000
|
|
186 7PY -0.00004 -0.00007 0.00000 0.00001 -0.00001
|
|
187 7PZ -0.00007 0.00004 0.00000 0.00000 0.00000
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
194 9D+1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 162 163 164 165
|
|
161 8D+2 0.00000
|
|
162 8D-2 0.00000 0.00000
|
|
163 9D 0 0.00000 0.00000 0.00001
|
|
164 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
165 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
168 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 5 H 1S 0.00003 0.00003 -0.00001 0.00004 -0.00007
|
|
176 2S 0.00008 0.00007 -0.00002 0.00013 -0.00019
|
|
177 3S 0.00010 0.00012 -0.00002 0.00020 -0.00027
|
|
178 4S 0.00003 0.00005 -0.00001 0.00009 -0.00008
|
|
179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 6PX 0.00001 0.00000 -0.00001 0.00001 -0.00002
|
|
183 6PY 0.00000 0.00001 0.00000 0.00002 -0.00001
|
|
184 6PZ 0.00000 0.00001 0.00001 0.00000 -0.00001
|
|
185 7PX 0.00001 0.00000 -0.00002 0.00000 -0.00001
|
|
186 7PY 0.00000 0.00001 0.00000 0.00003 -0.00002
|
|
187 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 167 168 169 170
|
|
166 9D+2 0.00000
|
|
167 9D-2 0.00000 0.00001
|
|
168 10F 0 0.00000 0.00000 0.00000
|
|
169 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 5 H 1S 0.00006 0.00006 0.00001 0.00001 0.00000
|
|
176 2S 0.00015 0.00016 0.00003 0.00002 0.00000
|
|
177 3S 0.00020 0.00026 0.00004 0.00003 0.00001
|
|
178 4S 0.00005 0.00009 0.00002 0.00001 0.00000
|
|
179 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 6PX 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
183 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
184 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
185 7PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
186 7PY -0.00001 0.00002 0.00000 0.00000 0.00000
|
|
187 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 172 173 174 175
|
|
171 10F+2 0.00000
|
|
172 10F-2 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 0.00000
|
|
174 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
175 5 H 1S 0.00000 0.00001 -0.00002 -0.00001 0.00534
|
|
176 2S 0.00001 0.00004 -0.00004 -0.00003 0.01410
|
|
177 3S 0.00000 0.00006 -0.00006 -0.00004 0.01883
|
|
178 4S 0.00000 0.00002 -0.00002 -0.00002 0.00524
|
|
179 5PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
180 5PY 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
182 6PX 0.00000 0.00000 0.00000 0.00000 0.00124
|
|
183 6PY 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
184 6PZ 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
185 7PX 0.00000 0.00000 0.00000 0.00000 0.00094
|
|
186 7PY 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
187 7PZ 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
176 177 178 179 180
|
|
176 2S 0.03729
|
|
177 3S 0.05005 0.06846
|
|
178 4S 0.01410 0.02030 0.00687
|
|
179 5PX 0.00081 0.00104 0.00027 0.00002
|
|
180 5PY 0.00047 0.00060 0.00015 0.00001 0.00001
|
|
181 5PZ 0.00030 0.00037 0.00008 0.00001 0.00000
|
|
182 6PX 0.00327 0.00439 0.00124 0.00007 0.00004
|
|
183 6PY 0.00189 0.00253 0.00071 0.00004 0.00003
|
|
184 6PZ 0.00135 0.00174 0.00040 0.00003 0.00002
|
|
185 7PX 0.00251 0.00349 0.00110 0.00006 0.00002
|
|
186 7PY 0.00145 0.00201 0.00064 0.00002 0.00003
|
|
187 7PZ 0.00037 0.00044 0.00004 0.00001 0.00000
|
|
188 8D 0 -0.00011 -0.00015 -0.00004 0.00000 0.00000
|
|
189 8D+1 0.00017 0.00022 0.00006 0.00000 0.00000
|
|
190 8D-1 0.00010 0.00013 0.00003 0.00000 0.00000
|
|
191 8D+2 0.00014 0.00019 0.00005 0.00000 0.00000
|
|
192 8D-2 0.00024 0.00033 0.00009 0.00001 0.00000
|
|
193 9D 0 -0.00039 -0.00056 -0.00019 -0.00001 0.00000
|
|
194 9D+1 0.00039 0.00051 0.00013 0.00001 0.00000
|
|
195 9D-1 0.00023 0.00030 0.00007 0.00000 0.00000
|
|
196 9D+2 0.00033 0.00045 0.00013 0.00001 0.00000
|
|
197 9D-2 0.00057 0.00078 0.00023 0.00001 0.00001
|
|
198 10F 0 -0.00008 -0.00011 -0.00003 0.00000 0.00000
|
|
199 10F+1 -0.00004 -0.00006 -0.00002 0.00000 0.00000
|
|
200 10F-1 -0.00003 -0.00004 -0.00001 0.00000 0.00000
|
|
201 10F+2 0.00004 0.00005 0.00001 0.00000 0.00000
|
|
202 10F-2 0.00006 0.00008 0.00002 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00011 0.00015 0.00004 0.00000 0.00000
|
|
181 182 183 184 185
|
|
181 5PZ 0.00000
|
|
182 6PX 0.00002 0.00030
|
|
183 6PY 0.00001 0.00015 0.00012
|
|
184 6PZ 0.00002 0.00011 0.00006 0.00009
|
|
185 7PX 0.00001 0.00024 0.00011 0.00006 0.00023
|
|
186 7PY 0.00001 0.00011 0.00011 0.00003 0.00008
|
|
187 7PZ 0.00001 0.00002 0.00001 0.00006 -0.00002
|
|
188 8D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00001
|
|
189 8D+1 0.00000 0.00001 0.00001 0.00001 0.00001
|
|
190 8D-1 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
191 8D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
192 8D-2 0.00000 0.00002 0.00001 0.00001 0.00001
|
|
193 9D 0 0.00000 -0.00004 -0.00002 0.00000 -0.00004
|
|
194 9D+1 0.00001 0.00003 0.00002 0.00002 0.00002
|
|
195 9D-1 0.00000 0.00002 0.00001 0.00001 0.00001
|
|
196 9D+2 0.00000 0.00003 0.00001 0.00001 0.00003
|
|
197 9D-2 0.00000 0.00005 0.00003 0.00002 0.00004
|
|
198 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00001 0.00001 0.00000 0.00001
|
|
186 187 188 189 190
|
|
186 7PY 0.00014
|
|
187 7PZ -0.00001 0.00006
|
|
188 8D 0 -0.00001 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 -0.00002 0.00001 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 192 193 194 195
|
|
191 8D+2 0.00000
|
|
192 8D-2 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00001
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 197 198 199 200
|
|
196 9D+2 0.00000
|
|
197 9D-2 0.00000 0.00001
|
|
198 10F 0 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204
|
|
201 10F+2 0.00000
|
|
202 10F-2 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.81056
|
|
2 2S 0.45944 0.39740
|
|
3 3S -0.00657 -0.03529 0.07794
|
|
4 4S -0.01966 -0.06348 0.14688 0.39754
|
|
5 5S -0.00223 -0.00783 0.02318 0.07998 0.02332
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
187 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 172 173 174 175
|
|
171 10F+2 0.00000
|
|
172 10F-2 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 0.00000
|
|
174 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
175 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.01069
|
|
176 2S 0.00000 0.00000 0.00000 0.00000 0.02008
|
|
177 3S 0.00000 0.00000 0.00000 0.00000 0.01445
|
|
178 4S 0.00000 0.00000 0.00000 0.00000 0.00197
|
|
179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 177 178 179 180
|
|
176 2S 0.07457
|
|
177 3S 0.07976 0.13692
|
|
178 4S 0.01322 0.03326 0.01374
|
|
179 5PX 0.00000 0.00000 0.00000 0.00004
|
|
180 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 6PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
183 6PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
184 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 7PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
186 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
187 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 182 183 184 185
|
|
181 5PZ 0.00001
|
|
182 6PX 0.00000 0.00059
|
|
183 6PY 0.00000 0.00000 0.00023
|
|
184 6PZ 0.00003 0.00000 0.00000 0.00018
|
|
185 7PX 0.00000 0.00034 0.00000 0.00000 0.00046
|
|
186 7PY 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
187 7PZ 0.00001 0.00000 0.00000 0.00008 0.00000
|
|
188 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 187 188 189 190
|
|
186 7PY 0.00027
|
|
187 7PZ 0.00000 0.00012
|
|
188 8D 0 0.00000 0.00000 0.00000
|
|
189 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
190 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 192 193 194 195
|
|
191 8D+2 0.00000
|
|
192 8D-2 0.00000 0.00000
|
|
193 9D 0 0.00000 0.00000 0.00001
|
|
194 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
195 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
196 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 197 198 199 200
|
|
196 9D+2 0.00001
|
|
197 9D-2 0.00000 0.00002
|
|
198 10F 0 0.00000 0.00000 0.00000
|
|
199 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204
|
|
201 10F+2 0.00000
|
|
202 10F-2 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.23640 0.61820 0.61820 0.00000
|
|
2 2S 0.72910 0.36455 0.36455 0.00000
|
|
3 3S 0.28404 0.14202 0.14202 0.00000
|
|
4 4S 0.81519 0.40760 0.40760 0.00000
|
|
5 5S 0.17334 0.08667 0.08667 0.00000
|
|
6 6PX 0.09844 0.04922 0.04922 0.00000
|
|
7 6PY 0.09844 0.04922 0.04922 0.00000
|
|
8 6PZ 0.06100 0.03050 0.03050 0.00000
|
|
9 7PX 0.34495 0.17248 0.17248 0.00000
|
|
10 7PY 0.34495 0.17248 0.17248 0.00000
|
|
11 7PZ 0.22781 0.11391 0.11391 0.00000
|
|
12 8PX 0.48966 0.24483 0.24483 0.00000
|
|
13 8PY 0.48966 0.24483 0.24483 0.00000
|
|
14 8PZ 0.36735 0.18368 0.18368 0.00000
|
|
15 9PX 0.11149 0.05574 0.05574 0.00000
|
|
16 9PY 0.11149 0.05574 0.05574 0.00000
|
|
17 9PZ 0.05696 0.02848 0.02848 0.00000
|
|
18 10D 0 0.00095 0.00047 0.00047 0.00000
|
|
19 10D+1 0.00059 0.00029 0.00029 0.00000
|
|
20 10D-1 0.00059 0.00029 0.00029 0.00000
|
|
21 10D+2 0.00090 0.00045 0.00045 0.00000
|
|
22 10D-2 0.00090 0.00045 0.00045 0.00000
|
|
23 11D 0 0.01428 0.00714 0.00714 0.00000
|
|
24 11D+1 0.00582 0.00291 0.00291 0.00000
|
|
25 11D-1 0.00582 0.00291 0.00291 0.00000
|
|
26 11D+2 0.00606 0.00303 0.00303 0.00000
|
|
27 11D-2 0.00606 0.00303 0.00303 0.00000
|
|
28 12D 0 0.01668 0.00834 0.00834 0.00000
|
|
29 12D+1 0.01520 0.00760 0.00760 0.00000
|
|
30 12D-1 0.01520 0.00760 0.00760 0.00000
|
|
31 12D+2 0.00768 0.00384 0.00384 0.00000
|
|
32 12D-2 0.00768 0.00384 0.00384 0.00000
|
|
33 13F 0 0.00025 0.00013 0.00013 0.00000
|
|
34 13F+1 0.00010 0.00005 0.00005 0.00000
|
|
35 13F-1 0.00010 0.00005 0.00005 0.00000
|
|
36 13F+2 0.00007 0.00004 0.00004 0.00000
|
|
37 13F-2 0.00007 0.00004 0.00004 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00028 0.00014 0.00014 0.00000
|
|
40 14F 0 0.00430 0.00215 0.00215 0.00000
|
|
41 14F+1 0.00206 0.00103 0.00103 0.00000
|
|
42 14F-1 0.00206 0.00103 0.00103 0.00000
|
|
43 14F+2 -0.00013 -0.00006 -0.00006 0.00000
|
|
44 14F-2 -0.00013 -0.00006 -0.00006 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00172 0.00086 0.00086 0.00000
|
|
47 15G 0 0.00025 0.00012 0.00012 0.00000
|
|
48 15G+1 0.00019 0.00009 0.00009 0.00000
|
|
49 15G-1 0.00019 0.00009 0.00009 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00010 0.00005 0.00005 0.00000
|
|
54 15G+4 0.00007 0.00004 0.00004 0.00000
|
|
55 15G-4 0.00007 0.00004 0.00004 0.00000
|
|
56 2 Cl 1S 1.99901 0.99950 0.99950 0.00000
|
|
57 2S 0.89293 0.44646 0.44646 0.00000
|
|
58 3S 1.03757 0.51879 0.51879 0.00000
|
|
59 4S 0.37810 0.18905 0.18905 0.00000
|
|
60 5S 1.12302 0.56151 0.56151 0.00000
|
|
61 6S 0.47804 0.23902 0.23902 0.00000
|
|
62 7PX 1.94732 0.97366 0.97366 0.00000
|
|
63 7PY 1.94732 0.97366 0.97366 0.00000
|
|
64 7PZ 1.93503 0.96752 0.96752 0.00000
|
|
65 8PX 0.11094 0.05547 0.05547 0.00000
|
|
66 8PY 0.11094 0.05547 0.05547 0.00000
|
|
67 8PZ 0.09810 0.04905 0.04905 0.00000
|
|
68 9PX 0.60569 0.30285 0.30285 0.00000
|
|
69 9PY 0.60569 0.30285 0.30285 0.00000
|
|
70 9PZ 0.42369 0.21185 0.21185 0.00000
|
|
71 10PX 0.94575 0.47288 0.47288 0.00000
|
|
72 10PY 0.94575 0.47288 0.47288 0.00000
|
|
73 10PZ 0.65169 0.32584 0.32584 0.00000
|
|
74 11PX 0.36401 0.18200 0.18200 0.00000
|
|
75 11PY 0.36401 0.18200 0.18200 0.00000
|
|
76 11PZ 0.15244 0.07622 0.07622 0.00000
|
|
77 12D 0 0.01685 0.00842 0.00842 0.00000
|
|
78 12D+1 0.00561 0.00281 0.00281 0.00000
|
|
79 12D-1 0.00561 0.00281 0.00281 0.00000
|
|
80 12D+2 0.00004 0.00002 0.00002 0.00000
|
|
81 12D-2 0.00004 0.00002 0.00002 0.00000
|
|
82 13D 0 0.01280 0.00640 0.00640 0.00000
|
|
83 13D+1 0.00272 0.00136 0.00136 0.00000
|
|
84 13D-1 0.00272 0.00136 0.00136 0.00000
|
|
85 13D+2 0.00002 0.00001 0.00001 0.00000
|
|
86 13D-2 0.00002 0.00001 0.00001 0.00000
|
|
87 14D 0 0.00373 0.00186 0.00186 0.00000
|
|
88 14D+1 0.00047 0.00024 0.00024 0.00000
|
|
89 14D-1 0.00047 0.00024 0.00024 0.00000
|
|
90 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
91 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00270 0.00135 0.00135 0.00000
|
|
93 15F+1 0.00125 0.00062 0.00062 0.00000
|
|
94 15F-1 0.00125 0.00062 0.00062 0.00000
|
|
95 15F+2 0.00001 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00001 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
99 16F 0 0.00071 0.00035 0.00035 0.00000
|
|
100 16F+1 0.00020 0.00010 0.00010 0.00000
|
|
101 16F-1 0.00020 0.00010 0.00010 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
106 17G 0 0.00027 0.00014 0.00014 0.00000
|
|
107 17G+1 0.00015 0.00008 0.00008 0.00000
|
|
108 17G-1 0.00015 0.00008 0.00008 0.00000
|
|
109 17G+2 0.00000 0.00000 0.00000 0.00000
|
|
110 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 0.00000 0.00000
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
115 3 H 1S 0.06869 0.03434 0.03434 0.00000
|
|
116 2S 0.31042 0.15521 0.15521 0.00000
|
|
117 3S 0.41739 0.20869 0.20869 0.00000
|
|
118 4S 0.05594 0.02797 0.02797 0.00000
|
|
119 5PX 0.00024 0.00012 0.00012 0.00000
|
|
120 5PY 0.00145 0.00072 0.00072 0.00000
|
|
121 5PZ 0.00028 0.00014 0.00014 0.00000
|
|
122 6PX 0.00188 0.00094 0.00094 0.00000
|
|
123 6PY 0.00978 0.00489 0.00489 0.00000
|
|
124 6PZ 0.00306 0.00153 0.00153 0.00000
|
|
125 7PX 0.00744 0.00372 0.00372 0.00000
|
|
126 7PY 0.00457 0.00228 0.00228 0.00000
|
|
127 7PZ 0.00481 0.00241 0.00241 0.00000
|
|
128 8D 0 0.00006 0.00003 0.00003 0.00000
|
|
129 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00012 0.00006 0.00006 0.00000
|
|
131 8D+2 0.00017 0.00009 0.00009 0.00000
|
|
132 8D-2 0.00009 0.00004 0.00004 0.00000
|
|
133 9D 0 0.00060 0.00030 0.00030 0.00000
|
|
134 9D+1 0.00013 0.00007 0.00007 0.00000
|
|
135 9D-1 0.00093 0.00047 0.00047 0.00000
|
|
136 9D+2 0.00050 0.00025 0.00025 0.00000
|
|
137 9D-2 0.00080 0.00040 0.00040 0.00000
|
|
138 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
139 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-1 0.00006 0.00003 0.00003 0.00000
|
|
141 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
142 10F-2 0.00001 0.00001 0.00001 0.00000
|
|
143 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
144 10F-3 0.00004 0.00002 0.00002 0.00000
|
|
145 4 H 1S 0.06869 0.03434 0.03434 0.00000
|
|
146 2S 0.31042 0.15521 0.15521 0.00000
|
|
147 3S 0.41739 0.20869 0.20869 0.00000
|
|
148 4S 0.05594 0.02797 0.02797 0.00000
|
|
149 5PX 0.00114 0.00057 0.00057 0.00000
|
|
150 5PY 0.00054 0.00027 0.00027 0.00000
|
|
151 5PZ 0.00028 0.00014 0.00014 0.00000
|
|
152 6PX 0.00781 0.00390 0.00390 0.00000
|
|
153 6PY 0.00386 0.00193 0.00193 0.00000
|
|
154 6PZ 0.00306 0.00153 0.00153 0.00000
|
|
155 7PX 0.00528 0.00264 0.00264 0.00000
|
|
156 7PY 0.00672 0.00336 0.00336 0.00000
|
|
157 7PZ 0.00481 0.00241 0.00241 0.00000
|
|
158 8D 0 0.00006 0.00003 0.00003 0.00000
|
|
159 8D+1 0.00009 0.00005 0.00005 0.00000
|
|
160 8D-1 0.00003 0.00002 0.00002 0.00000
|
|
161 8D+2 0.00011 0.00005 0.00005 0.00000
|
|
162 8D-2 0.00015 0.00008 0.00008 0.00000
|
|
163 9D 0 0.00060 0.00030 0.00030 0.00000
|
|
164 9D+1 0.00073 0.00037 0.00037 0.00000
|
|
165 9D-1 0.00033 0.00017 0.00017 0.00000
|
|
166 9D+2 0.00073 0.00036 0.00036 0.00000
|
|
167 9D-2 0.00057 0.00029 0.00029 0.00000
|
|
168 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
169 10F+1 0.00004 0.00002 0.00002 0.00000
|
|
170 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
171 10F+2 0.00002 0.00001 0.00001 0.00000
|
|
172 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
173 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
174 10F-3 0.00004 0.00002 0.00002 0.00000
|
|
175 5 H 1S 0.06869 0.03434 0.03434 0.00000
|
|
176 2S 0.31042 0.15521 0.15521 0.00000
|
|
177 3S 0.41739 0.20869 0.20869 0.00000
|
|
178 4S 0.05594 0.02797 0.02797 0.00000
|
|
179 5PX 0.00114 0.00057 0.00057 0.00000
|
|
180 5PY 0.00054 0.00027 0.00027 0.00000
|
|
181 5PZ 0.00028 0.00014 0.00014 0.00000
|
|
182 6PX 0.00781 0.00390 0.00390 0.00000
|
|
183 6PY 0.00386 0.00193 0.00193 0.00000
|
|
184 6PZ 0.00306 0.00153 0.00153 0.00000
|
|
185 7PX 0.00528 0.00264 0.00264 0.00000
|
|
186 7PY 0.00672 0.00336 0.00336 0.00000
|
|
187 7PZ 0.00481 0.00241 0.00241 0.00000
|
|
188 8D 0 0.00006 0.00003 0.00003 0.00000
|
|
189 8D+1 0.00009 0.00005 0.00005 0.00000
|
|
190 8D-1 0.00003 0.00002 0.00002 0.00000
|
|
191 8D+2 0.00011 0.00005 0.00005 0.00000
|
|
192 8D-2 0.00015 0.00008 0.00008 0.00000
|
|
193 9D 0 0.00060 0.00030 0.00030 0.00000
|
|
194 9D+1 0.00073 0.00037 0.00037 0.00000
|
|
195 9D-1 0.00033 0.00017 0.00017 0.00000
|
|
196 9D+2 0.00073 0.00036 0.00036 0.00000
|
|
197 9D-2 0.00057 0.00029 0.00029 0.00000
|
|
198 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
199 10F+1 0.00004 0.00002 0.00002 0.00000
|
|
200 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
201 10F+2 0.00002 0.00001 0.00001 0.00000
|
|
202 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
203 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
204 10F-3 0.00004 0.00002 0.00002 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 C 4.619235 0.283900 0.417704 0.417704 0.417704
|
|
2 Cl 0.283900 17.027029 -0.045299 -0.045299 -0.045299
|
|
3 H 0.417704 -0.045299 0.565105 -0.023969 -0.023969
|
|
4 H 0.417704 -0.045299 -0.023969 0.565105 -0.023969
|
|
5 H 0.417704 -0.045299 -0.023969 -0.023969 0.565105
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.156248 0.000000
|
|
2 Cl -0.175032 0.000000
|
|
3 H 0.110427 0.000000
|
|
4 H 0.110427 0.000000
|
|
5 H 0.110427 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.175032 0.000000
|
|
2 Cl -0.175032 0.000000
|
|
Electronic spatial extent (au): <R**2>= 132.3939
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.1750 Tot= 2.1750
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.9743 YY= -19.9743 ZZ= -18.1819
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.5975 YY= -0.5975 ZZ= 1.1949
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.8234 ZZZ= 1.4769 XYY= 0.0000
|
|
XXY= -0.8234 XXZ= -1.1309 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.1309 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -28.4378 YYYY= -28.4378 ZZZZ= -117.7093 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2523 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.4793 XXZZ= -24.4180 YYZZ= -24.4180
|
|
XXYZ= 1.2523 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.099276396429D+01 E-N=-1.288587042326D+03 KE= 4.990786206209D+02
|
|
Symmetry A' KE= 4.512766547871D+02
|
|
Symmetry A" KE= 4.780196583381D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -104.823434 137.134621
|
|
2 (A1)--O -11.292247 16.027009
|
|
3 (A1)--O -10.548725 21.788976
|
|
4 (A1)--O -8.015814 20.620330
|
|
5 (E)--O -8.014125 20.661122
|
|
6 (E)--O -8.014125 20.661122
|
|
7 (A1)--O -1.122754 2.402437
|
|
8 (A1)--O -0.915281 1.846616
|
|
9 (E)--O -0.616690 1.066012
|
|
10 (E)--O -0.616690 1.066012
|
|
11 (A1)--O -0.541808 1.917356
|
|
12 (E)--O -0.435595 2.173848
|
|
13 (E)--O -0.435595 2.173848
|
|
14 (A1)--V 0.107455 0.443936
|
|
15 (A1)--V 0.161058 0.894876
|
|
16 (E)--V 0.175907 0.353079
|
|
17 (E)--V 0.175907 0.353079
|
|
18 (A1)--V 0.284518 0.940681
|
|
19 (E)--V 0.286352 0.459653
|
|
20 (E)--V 0.286352 0.459653
|
|
21 (A1)--V 0.333657 1.269024
|
|
22 (E)--V 0.378396 0.917469
|
|
23 (E)--V 0.378396 0.917469
|
|
24 (E)--V 0.460799 1.052703
|
|
25 (E)--V 0.460799 1.052703
|
|
26 (A1)--V 0.472178 1.075063
|
|
27 (E)--V 0.513073 1.002528
|
|
28 (E)--V 0.513073 1.002528
|
|
29 (A1)--V 0.555696 1.442646
|
|
30 (E)--V 0.561930 1.075938
|
|
31 (E)--V 0.561930 1.075938
|
|
32 (A1)--V 0.685781 1.188308
|
|
33 (A2)--V 0.796705 0.904635
|
|
34 (E)--V 0.799118 1.238368
|
|
35 (E)--V 0.799118 1.238368
|
|
36 (A1)--V 0.832774 1.244726
|
|
37 (E)--V 0.856409 1.188468
|
|
38 (E)--V 0.856409 1.188468
|
|
39 (A1)--V 0.908951 1.781054
|
|
40 (A1)--V 0.966175 1.590291
|
|
41 (E)--V 0.967212 1.268210
|
|
42 (E)--V 0.967212 1.268210
|
|
43 (E)--V 1.114492 1.455386
|
|
44 (E)--V 1.114492 1.455386
|
|
45 (A1)--V 1.146284 1.864352
|
|
46 (E)--V 1.182796 1.549985
|
|
47 (E)--V 1.182796 1.549985
|
|
48 (E)--V 1.393472 1.975644
|
|
49 (E)--V 1.393472 1.975644
|
|
50 (A1)--V 1.490535 2.244553
|
|
51 (E)--V 1.548531 2.462303
|
|
52 (E)--V 1.548531 2.462303
|
|
53 (A1)--V 1.549501 2.279753
|
|
54 (A2)--V 1.568277 1.814956
|
|
55 (E)--V 1.574525 2.758655
|
|
56 (E)--V 1.574525 2.758655
|
|
57 (A1)--V 1.617420 2.296910
|
|
58 (A1)--V 1.644130 2.986561
|
|
59 (E)--V 1.728390 3.875072
|
|
60 (E)--V 1.728390 3.875072
|
|
61 (E)--V 1.802482 2.498684
|
|
62 (E)--V 1.802482 2.498684
|
|
63 (E)--V 1.900870 2.810387
|
|
64 (E)--V 1.900870 2.810387
|
|
65 (A1)--V 2.001064 3.188194
|
|
66 (A2)--V 2.007113 2.289652
|
|
67 (E)--V 2.025316 2.471177
|
|
68 (E)--V 2.025316 2.471177
|
|
69 (A1)--V 2.056579 2.915779
|
|
70 (E)--V 2.123301 2.714191
|
|
71 (E)--V 2.123301 2.714191
|
|
72 (E)--V 2.193154 2.746042
|
|
73 (E)--V 2.193154 2.746042
|
|
74 (A1)--V 2.261244 3.356561
|
|
75 (A2)--V 2.321807 2.510275
|
|
76 (E)--V 2.407586 2.648962
|
|
77 (E)--V 2.407586 2.648962
|
|
78 (A1)--V 2.425266 5.714375
|
|
79 (E)--V 2.498981 3.049736
|
|
80 (E)--V 2.498981 3.049736
|
|
81 (A1)--V 2.532682 3.576579
|
|
82 (E)--V 2.677329 2.985983
|
|
83 (E)--V 2.677329 2.985983
|
|
84 (E)--V 2.719571 3.083035
|
|
85 (E)--V 2.719571 3.083035
|
|
86 (A1)--V 2.743894 3.746489
|
|
87 (A1)--V 2.873319 4.006408
|
|
88 (E)--V 2.961382 3.219660
|
|
89 (E)--V 2.961382 3.219660
|
|
90 (E)--V 3.036578 3.510822
|
|
91 (E)--V 3.036578 3.510822
|
|
92 (A2)--V 3.060781 3.268583
|
|
93 (A1)--V 3.144962 3.498126
|
|
94 (E)--V 3.326508 3.686155
|
|
95 (E)--V 3.326508 3.686155
|
|
96 (A1)--V 3.339693 5.335598
|
|
97 (A2)--V 3.403543 3.722701
|
|
98 (A1)--V 3.425213 4.276030
|
|
99 (E)--V 3.535438 4.096484
|
|
100 (E)--V 3.535438 4.096484
|
|
101 (A1)--V 3.677726 5.192937
|
|
102 (E)--V 3.780934 4.685036
|
|
103 (E)--V 3.780934 4.685036
|
|
104 (A1)--V 3.909795 5.227812
|
|
105 (E)--V 3.964001 4.555457
|
|
106 (E)--V 3.964001 4.555457
|
|
107 (E)--V 4.088268 4.892513
|
|
108 (E)--V 4.088268 4.892513
|
|
109 (A1)--V 4.101183 5.119477
|
|
110 (A2)--V 4.129654 4.748369
|
|
111 (E)--V 4.136352 5.483649
|
|
112 (E)--V 4.136352 5.483649
|
|
113 (E)--V 4.169699 6.533587
|
|
114 (E)--V 4.169699 6.533587
|
|
115 (E)--V 4.282792 5.978796
|
|
116 (E)--V 4.282792 5.978796
|
|
117 (A1)--V 4.334164 5.706629
|
|
118 (A2)--V 4.345611 5.743328
|
|
119 (A1)--V 4.381484 5.801582
|
|
120 (E)--V 4.434790 6.315135
|
|
121 (E)--V 4.434790 6.315135
|
|
122 (E)--V 4.582247 5.790569
|
|
123 (E)--V 4.582247 5.790569
|
|
124 (A1)--V 4.658557 6.396547
|
|
125 (E)--V 4.799835 6.176351
|
|
126 (E)--V 4.799835 6.176351
|
|
127 (A1)--V 4.879033 7.411214
|
|
128 (E)--V 5.613509 6.360711
|
|
129 (E)--V 5.613509 6.360711
|
|
130 (A2)--V 5.686015 6.359790
|
|
131 (E)--V 5.758613 7.302676
|
|
132 (E)--V 5.758613 7.302676
|
|
133 (A1)--V 5.782375 7.357744
|
|
134 (E)--V 6.050231 8.400620
|
|
135 (E)--V 6.050231 8.400620
|
|
136 (A1)--V 6.073327 8.596480
|
|
137 (E)--V 6.179103 9.195939
|
|
138 (E)--V 6.179103 9.195939
|
|
139 (A2)--V 6.193507 6.462948
|
|
140 (E)--V 6.250462 8.206620
|
|
141 (E)--V 6.250462 8.206620
|
|
142 (A2)--V 6.380594 6.948807
|
|
143 (A1)--V 6.399212 7.445703
|
|
144 (E)--V 6.403498 7.961221
|
|
145 (E)--V 6.403498 7.961221
|
|
146 (E)--V 6.500907 7.328000
|
|
147 (E)--V 6.500907 7.328000
|
|
148 (E)--V 6.528954 7.448345
|
|
149 (E)--V 6.528954 7.448345
|
|
150 (A1)--V 6.540626 8.768535
|
|
151 (E)--V 6.667282 7.831956
|
|
152 (E)--V 6.667282 7.831956
|
|
153 (A1)--V 6.803497 9.312181
|
|
154 (A1)--V 6.951596 8.049735
|
|
155 (E)--V 7.038626 8.393811
|
|
156 (E)--V 7.038626 8.393811
|
|
157 (E)--V 7.174046 9.215881
|
|
158 (E)--V 7.174046 9.215881
|
|
159 (A1)--V 7.220095 9.754582
|
|
160 (A2)--V 7.400894 7.798796
|
|
161 (A1)--V 7.539913 9.253418
|
|
162 (E)--V 7.585308 8.248394
|
|
163 (E)--V 7.585308 8.248394
|
|
164 (E)--V 7.716749 8.421370
|
|
165 (E)--V 7.716749 8.421370
|
|
166 (A1)--V 7.892609 9.130741
|
|
167 (E)--V 7.934607 8.583372
|
|
168 (E)--V 7.934607 8.583372
|
|
169 (A2)--V 7.981756 8.634472
|
|
170 (E)--V 8.083850 8.825413
|
|
171 (E)--V 8.083850 8.825413
|
|
172 (A1)--V 8.141702 9.628252
|
|
173 (E)--V 8.222661 8.842283
|
|
174 (E)--V 8.222661 8.842283
|
|
175 (A1)--V 8.293057 9.160878
|
|
176 (E)--V 8.633528 9.312358
|
|
177 (E)--V 8.633528 9.312358
|
|
178 (A1)--V 8.688821 9.561868
|
|
179 (A2)--V 8.704507 9.311561
|
|
180 (E)--V 8.708595 9.273381
|
|
181 (E)--V 8.708595 9.273381
|
|
182 (A1)--V 8.836376 10.278531
|
|
183 (E)--V 8.926772 10.564489
|
|
184 (E)--V 8.926772 10.564489
|
|
185 (A1)--V 9.091294 9.999631
|
|
186 (E)--V 9.154793 9.788808
|
|
187 (E)--V 9.154793 9.788808
|
|
188 (A2)--V 9.184759 9.792369
|
|
189 (E)--V 9.490157 10.278285
|
|
190 (E)--V 9.490157 10.278285
|
|
191 (E)--V 10.161479 10.987788
|
|
192 (E)--V 10.161479 10.987788
|
|
193 (A1)--V 10.201316 11.531919
|
|
194 (E)--V 10.340106 11.628382
|
|
195 (E)--V 10.340106 11.628382
|
|
196 (A1)--V 10.514802 12.478712
|
|
197 (E)--V 10.602491 11.658754
|
|
198 (E)--V 10.602491 11.658754
|
|
199 (A2)--V 10.896986 11.816260
|
|
200 (A1)--V 11.332291 13.993875
|
|
201 (E)--V 12.769756 15.777590
|
|
202 (E)--V 12.769756 15.777590
|
|
203 (A1)--V 23.968117 39.709080
|
|
204 (A1)--V 26.926237 57.406115
|
|
Total kinetic energy from orbitals= 4.990786206209D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Fri Mar 29 21:22:34 2019, MaxMem= 33554432 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1H3Cl1\LOOS\29-Mar-2019\
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0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H,
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1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1,1
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.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\
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HF=-499.1543278\MP2=-499.5577488\MP3=-499.5857312\PUHF=-499.1543278\PM
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P2-0=-499.5577488\MP4SDQ=-499.585709\CCSD=-499.5850941\CCSD(T)=-499.60
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29229\RMSD=5.825e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@
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ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE.
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-- THOREAU
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Job cpu time: 0 days 0 hours 31 minutes 8.3 seconds.
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File lengths (MBytes): RWF= 1823 Int= 0 D2E= 0 Chk= 4 Scr= 1
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Normal termination of Gaussian 09 at Fri Mar 29 21:22:34 2019.
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