2039 lines
123 KiB
Plaintext
2039 lines
123 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=F2.inp
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Output=F2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7238.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7239.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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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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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 15:36:44 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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F
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F 1 FF
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Variables:
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FF 1.38793
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 19 19
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AtmWgt= 18.9984033 18.9984033
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.6288670
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AtZNuc= 9.0000000 9.0000000
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Leave Link 101 at Fri Apr 5 15:36:45 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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---------------------------------------------------------------------
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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 9 0 0.000000 0.000000 0.000000
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2 9 0 0.000000 0.000000 1.387925
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---------------------------------------------------------------------
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Stoichiometry F2
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Framework group D*H[C*(F.F)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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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 9 0 0.000000 0.000000 0.693963
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2 9 0 0.000000 0.000000 -0.693963
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
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Leave Link 202 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
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0.1471000000D+05 0.7229535153D-03
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0.2207000000D+04 0.5569055564D-02
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0.5028000000D+03 0.2834429748D-01
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0.1426000000D+03 0.1067956983D+00
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0.4647000000D+02 0.2878097307D+00
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0.1670000000D+02 0.4517054881D+00
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0.6356000000D+01 0.2668829077D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
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0.1471000000D+05 0.9329717475D-05
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0.5028000000D+03 0.3153039638D-03
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0.1426000000D+03 -0.3125687006D-02
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0.4647000000D+02 -0.1184270573D-01
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0.1670000000D+02 -0.1257376908D+00
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0.6356000000D+01 -0.9650219096D-01
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0.1316000000D+01 0.1094036315D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
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0.3897000000D+00 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773
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0.9863000000D-01 0.1000000000D+01
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Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773
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0.2267000000D+02 0.6483402149D-01
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0.4977000000D+01 0.3405353598D+00
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0.1347000000D+01 0.7346464068D+00
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Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773
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0.3471000000D+00 0.1000000000D+01
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Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773
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0.8502000000D-01 0.1000000000D+01
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Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773
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0.1640000000D+01 0.1000000000D+01
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Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773
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0.4640000000D+00 0.1000000000D+01
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Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.311399203773
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0.1471000000D+05 0.7229535153D-03
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0.2207000000D+04 0.5569055564D-02
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0.5028000000D+03 0.2834429748D-01
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0.1426000000D+03 0.1067956983D+00
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0.4647000000D+02 0.2878097307D+00
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0.1670000000D+02 0.4517054881D+00
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0.6356000000D+01 0.2668829077D+00
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Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.311399203773
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0.1471000000D+05 0.9329717475D-05
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0.5028000000D+03 0.3153039638D-03
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0.1426000000D+03 -0.3125687006D-02
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0.4647000000D+02 -0.1184270573D-01
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0.1670000000D+02 -0.1257376908D+00
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0.6356000000D+01 -0.9650219096D-01
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0.1316000000D+01 0.1094036315D+01
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Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.311399203773
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0.3897000000D+00 0.1000000000D+01
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Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.311399203773
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0.9863000000D-01 0.1000000000D+01
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Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.311399203773
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0.2267000000D+02 0.6483402149D-01
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0.4977000000D+01 0.3405353598D+00
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0.1347000000D+01 0.7346464068D+00
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Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.311399203773
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0.3471000000D+00 0.1000000000D+01
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Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.311399203773
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0.8502000000D-01 0.1000000000D+01
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Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.311399203773
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0.1640000000D+01 0.1000000000D+01
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Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.311399203773
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0.4640000000D+00 0.1000000000D+01
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There are 13 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 5 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 13 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 11 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 5 symmetry adapted basis functions of B2G symmetry.
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There are 5 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 11 symmetry adapted basis functions of B1U symmetry.
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There are 5 symmetry adapted basis functions of B2U symmetry.
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There are 5 symmetry adapted basis functions of B3U symmetry.
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46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 30.8830445249 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 46 RedAO= T EigKep= 4.84D-03 NBF= 11 2 5 5 2 11 5 5
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5
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Leave Link 302 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -198.661263601244
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
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(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
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(PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG)
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(PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU)
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(PIU) (PIU) (PIG) (PIG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456381.
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IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641
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LenX= 33366641 LenY= 33363700
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -198.674615870642
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DIIS: error= 4.47D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -198.674615870642 IErMin= 1 ErrMin= 4.47D-02
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ErrMax= 4.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-02 BMatP= 6.82D-02
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IDIUse=3 WtCom= 5.53D-01 WtEn= 4.47D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.744 Goal= None Shift= 0.000
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GapD= 0.744 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.99D-03 MaxDP=2.66D-02 OVMax= 3.72D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -198.699503521372 Delta-E= -0.024887650731 Rises=F Damp=F
|
||
|
DIIS: error= 8.50D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -198.699503521372 IErMin= 2 ErrMin= 8.50D-03
|
||
|
ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 6.82D-02
|
||
|
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02
|
||
|
Coeff-Com: 0.421D-01 0.958D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.385D-01 0.961D+00
|
||
|
Gap= 0.740 Goal= None Shift= 0.000
|
||
|
RMSDP=7.49D-04 MaxDP=8.21D-03 DE=-2.49D-02 OVMax= 1.10D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -198.700979658946 Delta-E= -0.001476137573 Rises=F Damp=F
|
||
|
DIIS: error= 2.04D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -198.700979658946 IErMin= 3 ErrMin= 2.04D-03
|
||
|
ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.46D-03
|
||
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02
|
||
|
Coeff-Com: -0.280D-01 0.151D+00 0.877D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.274D-01 0.148D+00 0.880D+00
|
||
|
Gap= 0.738 Goal= None Shift= 0.000
|
||
|
RMSDP=2.11D-04 MaxDP=2.48D-03 DE=-1.48D-03 OVMax= 3.19D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -198.701123096641 Delta-E= -0.000143437695 Rises=F Damp=F
|
||
|
DIIS: error= 5.31D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -198.701123096641 IErMin= 4 ErrMin= 5.31D-04
|
||
|
ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.97D-04
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03
|
||
|
Coeff-Com: -0.328D-03-0.338D-01 0.196D-02 0.103D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.326D-03-0.336D-01 0.195D-02 0.103D+01
|
||
|
Gap= 0.738 Goal= None Shift= 0.000
|
||
|
RMSDP=3.81D-05 MaxDP=4.30D-04 DE=-1.43D-04 OVMax= 6.07D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -198.701126678426 Delta-E= -0.000003581785 Rises=F Damp=F
|
||
|
DIIS: error= 4.25D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -198.701126678426 IErMin= 5 ErrMin= 4.25D-05
|
||
|
ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 4.59D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00
|
||
|
Coeff: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00
|
||
|
Gap= 0.738 Goal= None Shift= 0.000
|
||
|
RMSDP=5.63D-06 MaxDP=4.21D-05 DE=-3.58D-06 OVMax= 9.40D-05
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -198.701126749142 Delta-E= -0.000000070716 Rises=F Damp=F
|
||
|
DIIS: error= 7.96D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -198.701126749142 IErMin= 6 ErrMin= 7.96D-06
|
||
|
ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.74D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01
|
||
|
Coeff: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01
|
||
|
Gap= 0.738 Goal= None Shift= 0.000
|
||
|
RMSDP=1.10D-06 MaxDP=9.72D-06 DE=-7.07D-08 OVMax= 2.61D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -198.701126751640 Delta-E= -0.000000002498 Rises=F Damp=F
|
||
|
DIIS: error= 5.87D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -198.701126751640 IErMin= 7 ErrMin= 5.87D-07
|
||
|
ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 1.79D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00
|
||
|
Coeff-Com: 0.121D+01
|
||
|
Coeff: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00
|
||
|
Coeff: 0.121D+01
|
||
|
Gap= 0.738 Goal= None Shift= 0.000
|
||
|
RMSDP=4.78D-08 MaxDP=3.32D-07 DE=-2.50D-09 OVMax= 1.11D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -198.701126751646 Delta-E= -0.000000000006 Rises=F Damp=F
|
||
|
DIIS: error= 3.52D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -198.701126751646 IErMin= 8 ErrMin= 3.52D-08
|
||
|
ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-14 BMatP= 6.13D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01
|
||
|
Coeff-Com: -0.267D+00 0.123D+01
|
||
|
Coeff: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01
|
||
|
Coeff: -0.267D+00 0.123D+01
|
||
|
Gap= 0.738 Goal= None Shift= 0.000
|
||
|
RMSDP=4.41D-09 MaxDP=4.71D-08 DE=-6.31D-12 OVMax= 1.03D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -198.701126752 A.U. after 8 cycles
|
||
|
NFock= 8 Conv=0.44D-08 -V/T= 2.0011
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.984731572911D+02 PE=-5.378182016503D+02 EE= 1.097608730827D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 15:36:46 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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
|
||
|
Range of M.O.s used for correlation: 1 46
|
||
|
NBasis= 46 NAE= 9 NBE= 9 NFC= 0 NFV= 0
|
||
|
NROrb= 46 NOA= 9 NOB= 9 NVA= 37 NVB= 37
|
||
|
Singles contribution to E2= -0.1119166736D-14
|
||
|
Leave Link 801 at Fri Apr 5 15:36:46 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 9 LenV= 33344605
|
||
|
LASXX= 48629 LTotXX= 48629 LenRXX= 103596
|
||
|
LTotAB= 54967 MaxLAS= 301392 LenRXY= 0
|
||
|
NonZer= 152225 LenScr= 720896 LnRSAI= 301392
|
||
|
LnScr1= 786432 LExtra= 0 Total= 1912316
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 9.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 9 LenV= 33344605
|
||
|
LASXX= 48629 LTotXX= 48629 LenRXX= 84034
|
||
|
LTotAB= 35405 MaxLAS= 301392 LenRXY= 0
|
||
|
NonZer= 132663 LenScr= 720896 LnRSAI= 301392
|
||
|
LnScr1= 786432 LExtra= 0 Total= 1892754
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 9.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1294800033D-01 E2= -0.5665495104D-01
|
||
|
alpha-beta T2 = 0.7726285156D-01 E2= -0.3160537110D+00
|
||
|
beta-beta T2 = 0.1294800033D-01 E2= -0.5665495104D-01
|
||
|
ANorm= 0.1050313692D+01
|
||
|
E2 = -0.4293636131D+00 EUMP2 = -0.19913049036478D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.19870112675D+03 E(PMP2)= -0.19913049036D+03
|
||
|
Leave Link 804 at Fri Apr 5 15:36:46 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
MP4(R+Q)= 0.81826272D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.6717786D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4213780728
|
||
|
E3= -0.45752844D-04 EROMP3= -0.19913053612D+03
|
||
|
E4(SDQ)= -0.79626719D-02 ROMP4(SDQ)= -0.19913849879D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.42122674 E(Corr)= -199.12235349
|
||
|
NORM(A)= 0.10474998D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 4.3616813D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4213206529
|
||
|
DE(Corr)= -0.42112356 E(CORR)= -199.12225031 Delta= 1.03D-04
|
||
|
NORM(A)= 0.10474869D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 3.2373660D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4279773582
|
||
|
DE(Corr)= -0.42463211 E(CORR)= -199.12575886 Delta=-3.51D-03
|
||
|
NORM(A)= 0.10504484D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 2.2798337D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4367538723
|
||
|
DE(Corr)= -0.42804169 E(CORR)= -199.12916844 Delta=-3.41D-03
|
||
|
NORM(A)= 0.10581351D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 2.9809974D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4361171212
|
||
|
DE(Corr)= -0.43702787 E(CORR)= -199.13815462 Delta=-8.99D-03
|
||
|
NORM(A)= 0.10575314D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 8.9078615D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4363083006
|
||
|
DE(Corr)= -0.43605187 E(CORR)= -199.13717862 Delta= 9.76D-04
|
||
|
NORM(A)= 0.10578070D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.6193577D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4363018626
|
||
|
DE(Corr)= -0.43630893 E(CORR)= -199.13743568 Delta=-2.57D-04
|
||
|
NORM(A)= 0.10578132D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 8.3417502D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4363118761
|
||
|
DE(Corr)= -0.43631227 E(CORR)= -199.13743902 Delta=-3.34D-06
|
||
|
NORM(A)= 0.10578141D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 3.1926400D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4363087521
|
||
|
DE(Corr)= -0.43630791 E(CORR)= -199.13743466 Delta= 4.36D-06
|
||
|
NORM(A)= 0.10578136D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.0928854D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4363099538
|
||
|
DE(Corr)= -0.43630915 E(CORR)= -199.13743590 Delta=-1.24D-06
|
||
|
NORM(A)= 0.10578149D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 4.0931131D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4363095780
|
||
|
DE(Corr)= -0.43630942 E(CORR)= -199.13743617 Delta=-2.72D-07
|
||
|
NORM(A)= 0.10578152D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.7504184D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4363097651
|
||
|
DE(Corr)= -0.43630975 E(CORR)= -199.13743650 Delta=-3.22D-07
|
||
|
NORM(A)= 0.10578154D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 6.0852136D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4363097992
|
||
|
DE(Corr)= -0.43630977 E(CORR)= -199.13743652 Delta=-2.12D-08
|
||
|
NORM(A)= 0.10578154D+01
|
||
|
CI/CC converged in 13 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 6.09D-06 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 7 7 10 10 -0.110868D+00
|
||
|
Largest amplitude= 1.11D-01
|
||
|
Time for triples= 97.50 seconds.
|
||
|
T4(CCSD)= -0.13295278D-01
|
||
|
T5(CCSD)= 0.91512615D-03
|
||
|
CCSD(T)= -0.19914981667D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 15:41:01 2019, MaxMem= 33554432 cpu: 107.6
|
||
|
(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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
|
||
|
(PIG)
|
||
|
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
|
||
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
|
||
|
(PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG)
|
||
|
(PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU)
|
||
|
(DLTU) (DLTU) (PIG) (PIG) (SGU)
|
||
|
The electronic state is 1-SGG.
|
||
|
Alpha occ. eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917
|
||
|
Alpha occ. eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478
|
||
|
Alpha virt. eigenvalues -- 0.07353 0.21189 0.21420 0.23383 0.23383
|
||
|
Alpha virt. eigenvalues -- 0.29235 0.29235 0.31826 0.52403 1.17871
|
||
|
Alpha virt. eigenvalues -- 1.17871 1.24707 1.24707 1.41236 1.48901
|
||
|
Alpha virt. eigenvalues -- 1.48901 1.56123 1.56123 1.57075 1.57075
|
||
|
Alpha virt. eigenvalues -- 1.59032 1.84002 2.06935 2.10360 2.10360
|
||
|
Alpha virt. eigenvalues -- 2.35871 4.11838 4.74383 4.74383 4.76820
|
||
|
Alpha virt. eigenvalues -- 4.82417 4.82417 4.83266 4.83266 4.91861
|
||
|
Alpha virt. eigenvalues -- 4.91861 5.16750
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
|
||
|
Eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917
|
||
|
1 1 F 1S 0.70508 0.70522 -0.15801 -0.16968 0.00000
|
||
|
2 2S 0.01033 0.01143 0.34291 0.37329 0.00000
|
||
|
3 3S -0.00223 -0.00662 0.34349 0.44297 0.00000
|
||
|
4 4S 0.00051 0.00008 0.00548 0.03270 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.47207
|
||
|
7 5PZ -0.00083 -0.00066 -0.06891 0.06588 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.28645
|
||
|
10 6PZ 0.00027 0.00428 -0.03509 -0.00331 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.01704
|
||
|
13 7PZ -0.00016 -0.00022 0.00495 -0.00166 0.00000
|
||
|
14 8D 0 -0.00008 -0.00018 0.00888 -0.00462 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00859
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00026 -0.00177 0.01096 0.01044 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01047
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.70508 -0.70522 -0.15801 0.16968 0.00000
|
||
|
25 2S 0.01033 -0.01143 0.34291 -0.37329 0.00000
|
||
|
26 3S -0.00223 0.00662 0.34349 -0.44297 0.00000
|
||
|
27 4S 0.00051 -0.00008 0.00548 -0.03270 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.47207
|
||
|
30 5PZ 0.00083 -0.00066 0.06891 0.06588 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.28645
|
||
|
33 6PZ -0.00027 0.00428 0.03509 -0.00331 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.01704
|
||
|
36 7PZ 0.00016 -0.00022 -0.00495 -0.00166 0.00000
|
||
|
37 8D 0 -0.00008 0.00018 0.00888 0.00462 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00859
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00026 0.00177 0.01096 -0.01044 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01047
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V
|
||
|
Eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478 0.07353
|
||
|
1 1 F 1S 0.00000 -0.03489 0.00000 0.00000 -0.05059
|
||
|
2 2S 0.00000 0.09522 0.00000 0.00000 0.12659
|
||
|
3 3S 0.00000 0.12972 0.00000 0.00000 0.23896
|
||
|
4 4S 0.00000 0.02999 0.00000 0.00000 1.42399
|
||
|
5 5PX 0.47207 0.00000 0.00000 0.51669 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.51669 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.44369 0.00000 0.00000 -0.39687
|
||
|
8 6PX 0.28645 0.00000 0.00000 0.33875 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.33875 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.28420 0.00000 0.00000 -0.39368
|
||
|
11 7PX 0.01704 0.00000 0.00000 0.04030 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.04030 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.01275 0.00000 0.00000 -0.93748
|
||
|
14 8D 0 0.00000 -0.01839 0.00000 0.00000 -0.01125
|
||
|
15 8D+1 -0.00859 0.00000 0.00000 0.00065 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00065 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.02775 0.00000 0.00000 0.00457
|
||
|
20 9D+1 -0.01047 0.00000 0.00000 -0.00181 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.00181 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 -0.03489 0.00000 0.00000 0.05059
|
||
|
25 2S 0.00000 0.09522 0.00000 0.00000 -0.12659
|
||
|
26 3S 0.00000 0.12972 0.00000 0.00000 -0.23896
|
||
|
27 4S 0.00000 0.02999 0.00000 0.00000 -1.42399
|
||
|
28 5PX 0.47207 0.00000 0.00000 -0.51669 0.00000
|
||
|
29 5PY 0.00000 0.00000 -0.51669 0.00000 0.00000
|
||
|
30 5PZ 0.00000 -0.44369 0.00000 0.00000 -0.39687
|
||
|
31 6PX 0.28645 0.00000 0.00000 -0.33875 0.00000
|
||
|
32 6PY 0.00000 0.00000 -0.33875 0.00000 0.00000
|
||
|
33 6PZ 0.00000 -0.28420 0.00000 0.00000 -0.39368
|
||
|
34 7PX 0.01704 0.00000 0.00000 -0.04030 0.00000
|
||
|
35 7PY 0.00000 0.00000 -0.04030 0.00000 0.00000
|
||
|
36 7PZ 0.00000 -0.01275 0.00000 0.00000 -0.93748
|
||
|
37 8D 0 0.00000 -0.01839 0.00000 0.00000 0.01125
|
||
|
38 8D+1 0.00859 0.00000 0.00000 0.00065 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00065 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.02775 0.00000 0.00000 -0.00457
|
||
|
43 9D+1 0.01047 0.00000 0.00000 -0.00181 0.00000
|
||
|
44 9D-1 0.00000 0.00000 -0.00181 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V
|
||
|
Eigenvalues -- 0.21189 0.21420 0.23383 0.23383 0.29235
|
||
|
1 1 F 1S 0.04285 0.01790 0.00000 0.00000 0.00000
|
||
|
2 2S -0.05498 -0.03113 0.00000 0.00000 0.00000
|
||
|
3 3S -0.44763 -0.18128 0.00000 0.00000 0.00000
|
||
|
4 4S 0.83658 3.29635 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.12425 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.12425 0.00000 -0.09909
|
||
|
7 5PZ -0.06936 0.34093 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.24513 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.24513 0.00000 -0.21617
|
||
|
10 6PZ -0.13732 0.28301 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.62546 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.62546 0.00000 1.53796
|
||
|
13 7PZ 0.63835 -1.90564 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00143 0.00015 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00266 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00266 0.00000 0.00700
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00520 0.06852 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00339 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00339 0.00000 -0.01388
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.04285 -0.01790 0.00000 0.00000 0.00000
|
||
|
25 2S -0.05498 0.03113 0.00000 0.00000 0.00000
|
||
|
26 3S -0.44763 0.18128 0.00000 0.00000 0.00000
|
||
|
27 4S 0.83658 -3.29635 0.00000 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 -0.12425 0.00000
|
||
|
29 5PY 0.00000 0.00000 -0.12425 0.00000 0.09909
|
||
|
30 5PZ 0.06936 0.34093 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 -0.24513 0.00000
|
||
|
32 6PY 0.00000 0.00000 -0.24513 0.00000 0.21617
|
||
|
33 6PZ 0.13732 0.28301 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.62546 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.62546 0.00000 -1.53796
|
||
|
36 7PZ -0.63835 -1.90564 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00143 -0.00015 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 -0.00266 0.00000
|
||
|
39 8D-1 0.00000 0.00000 -0.00266 0.00000 0.00700
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00520 -0.06852 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 -0.00339 0.00000
|
||
|
44 9D-1 0.00000 0.00000 -0.00339 0.00000 -0.01388
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(PIG)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)--
|
||
|
Eigenvalues -- 0.29235 0.31826 0.52403 1.17871 1.17871
|
||
|
1 1 F 1S 0.00000 -0.03475 0.03621 0.00000 0.00000
|
||
|
2 2S 0.00000 0.02385 -0.07533 0.00000 0.00000
|
||
|
3 3S 0.00000 0.50215 -0.51896 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.24256 8.05301 0.00000 0.00000
|
||
|
5 5PX -0.09909 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.04387 -0.10135 0.00000 0.00000
|
||
|
8 6PX -0.21617 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -0.14758 -0.69988 0.00000 0.00000
|
||
|
11 7PX 1.53796 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.99279 -2.88421 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.02070 -0.01975 0.00000 0.00000
|
||
|
15 8D+1 0.00700 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.01368 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01368
|
||
|
19 9D 0 0.00000 -0.02900 0.20468 0.00000 0.00000
|
||
|
20 9D+1 -0.01388 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.65108 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.65108
|
||
|
24 2 F 1S 0.00000 -0.03475 -0.03621 0.00000 0.00000
|
||
|
25 2S 0.00000 0.02385 0.07533 0.00000 0.00000
|
||
|
26 3S 0.00000 0.50215 0.51896 0.00000 0.00000
|
||
|
27 4S 0.00000 -0.24256 -8.05301 0.00000 0.00000
|
||
|
28 5PX 0.09909 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.04387 -0.10135 0.00000 0.00000
|
||
|
31 6PX 0.21617 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.14758 -0.69988 0.00000 0.00000
|
||
|
34 7PX -1.53796 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 -0.99279 -2.88421 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.02070 0.01975 0.00000 0.00000
|
||
|
38 8D+1 0.00700 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 -0.01368 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01368
|
||
|
42 9D 0 0.00000 -0.02900 -0.20468 0.00000 0.00000
|
||
|
43 9D+1 -0.01388 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.65108 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.65108
|
||
|
21 22 23 24 25
|
||
|
(PIU)--V (PIU)--V (SGG)--V (DLTU)-- (DLTU)--
|
||
|
Eigenvalues -- 1.24707 1.24707 1.41236 1.48901 1.48901
|
||
|
1 1 F 1S 0.00000 0.00000 0.00805 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.01694 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.31106 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.05126 0.00000 0.00000
|
||
|
5 5PX 0.16136 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.16136 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.31531 0.00000 0.00000
|
||
|
8 6PX 0.01885 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.01885 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.56643 0.00000 0.00000
|
||
|
11 7PX 0.00608 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00608 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.57659 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.00892 0.00000 0.00000
|
||
|
15 8D+1 0.01062 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.01062 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01233
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.01233 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.64684 0.00000 0.00000
|
||
|
20 9D+1 0.58682 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.58682 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.79919
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.79919 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00805 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 0.01694 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.31106 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000 0.05126 0.00000 0.00000
|
||
|
28 5PX 0.16136 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.16136 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.31531 0.00000 0.00000
|
||
|
31 6PX 0.01885 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.01885 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.56643 0.00000 0.00000
|
||
|
34 7PX 0.00608 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00608 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.57659 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00892 0.00000 0.00000
|
||
|
38 8D+1 -0.01062 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 -0.01062 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.01233
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.01233 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.64684 0.00000 0.00000
|
||
|
43 9D+1 -0.58682 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 -0.58682 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.79919
|
||
|
46 9D-2 0.00000 0.00000 0.00000 -0.79919 0.00000
|
||
|
26 27 28 29 30
|
||
|
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V
|
||
|
Eigenvalues -- 1.56123 1.56123 1.57075 1.57075 1.59032
|
||
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.01936
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.03243
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.29075
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.14263
|
||
|
5 5PX -0.65083 0.00000 0.00000 0.51415 0.00000
|
||
|
6 5PY 0.00000 -0.65083 0.51415 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.48723
|
||
|
8 6PX 0.86010 0.00000 0.00000 -0.61527 0.00000
|
||
|
9 6PY 0.00000 0.86010 -0.61527 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.08957
|
||
|
11 7PX -0.29909 0.00000 0.00000 0.62834 0.00000
|
||
|
12 7PY 0.00000 -0.29909 0.62834 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.56164
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01456
|
||
|
15 8D+1 -0.00561 0.00000 0.00000 0.01158 0.00000
|
||
|
16 8D-1 0.00000 -0.00561 0.01158 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.78063
|
||
|
20 9D+1 0.17075 0.00000 0.00000 -0.59313 0.00000
|
||
|
21 9D-1 0.00000 0.17075 -0.59313 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.01936
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.03243
|
||
|
26 3S 0.00000 0.00000 0.00000 0.00000 -0.29075
|
||
|
27 4S 0.00000 0.00000 0.00000 0.00000 -1.14263
|
||
|
28 5PX -0.65083 0.00000 0.00000 -0.51415 0.00000
|
||
|
29 5PY 0.00000 -0.65083 -0.51415 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.48723
|
||
|
31 6PX 0.86010 0.00000 0.00000 0.61527 0.00000
|
||
|
32 6PY 0.00000 0.86010 0.61527 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.08957
|
||
|
34 7PX -0.29909 0.00000 0.00000 -0.62834 0.00000
|
||
|
35 7PY 0.00000 -0.29909 -0.62834 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.56164
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01456
|
||
|
38 8D+1 0.00561 0.00000 0.00000 0.01158 0.00000
|
||
|
39 8D-1 0.00000 0.00561 0.01158 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.78063
|
||
|
43 9D+1 -0.17075 0.00000 0.00000 -0.59313 0.00000
|
||
|
44 9D-1 0.00000 -0.17075 -0.59313 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(SGU)--V (SGG)--V (PIG)--V (PIG)--V (SGG)--V
|
||
|
Eigenvalues -- 1.84002 2.06935 2.10360 2.10360 2.35871
|
||
|
1 1 F 1S -0.08310 0.01889 0.00000 0.00000 -0.04488
|
||
|
2 2S 0.29954 -0.82238 0.00000 0.00000 0.92924
|
||
|
3 3S 0.85747 1.39864 0.00000 0.00000 -0.80511
|
||
|
4 4S 5.66588 -0.50386 0.00000 0.00000 0.18374
|
||
|
5 5PX 0.00000 0.00000 -0.41887 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 -0.41887 0.00000
|
||
|
7 5PZ 0.41172 -0.48407 0.00000 0.00000 -0.48836
|
||
|
8 6PX 0.00000 0.00000 1.12657 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 1.12657 0.00000
|
||
|
10 6PZ -2.96506 0.50201 0.00000 0.00000 0.35676
|
||
|
11 7PX 0.00000 0.00000 -0.14422 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.14422 0.00000
|
||
|
13 7PZ -1.66822 0.00161 0.00000 0.00000 -0.11253
|
||
|
14 8D 0 -0.04108 -0.00365 0.00000 0.00000 -0.05662
|
||
|
15 8D+1 0.00000 0.00000 0.02773 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.02773 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 1.32774 -0.40875 0.00000 0.00000 -0.30620
|
||
|
20 9D+1 0.00000 0.00000 -1.09796 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -1.09796 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.08310 0.01889 0.00000 0.00000 -0.04488
|
||
|
25 2S -0.29954 -0.82238 0.00000 0.00000 0.92924
|
||
|
26 3S -0.85747 1.39864 0.00000 0.00000 -0.80511
|
||
|
27 4S -5.66588 -0.50386 0.00000 0.00000 0.18374
|
||
|
28 5PX 0.00000 0.00000 0.41887 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.41887 0.00000
|
||
|
30 5PZ 0.41172 0.48407 0.00000 0.00000 0.48836
|
||
|
31 6PX 0.00000 0.00000 -1.12657 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 -1.12657 0.00000
|
||
|
33 6PZ -2.96506 -0.50201 0.00000 0.00000 -0.35676
|
||
|
34 7PX 0.00000 0.00000 0.14422 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.14422 0.00000
|
||
|
36 7PZ -1.66822 -0.00161 0.00000 0.00000 0.11253
|
||
|
37 8D 0 0.04108 -0.00365 0.00000 0.00000 -0.05662
|
||
|
38 8D+1 0.00000 0.00000 0.02773 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.02773 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -1.32774 -0.40875 0.00000 0.00000 -0.30620
|
||
|
43 9D+1 0.00000 0.00000 -1.09796 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 -1.09796 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(SGU)--V (DLTG)-- (DLTG)-- (SGG)--V (PIU)--V
|
||
|
Eigenvalues -- 4.11838 4.74383 4.74383 4.76820 4.82417
|
||
|
1 1 F 1S -0.10115 0.00000 0.00000 -0.00381 0.00000
|
||
|
2 2S -1.92678 0.00000 0.00000 0.13161 0.00000
|
||
|
3 3S 4.94557 0.00000 0.00000 0.21722 0.00000
|
||
|
4 4S 1.88588 0.00000 0.00000 -0.08981 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.00962
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.21679 0.00000 0.00000 -0.16273 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06973
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -4.14670 0.00000 0.00000 0.08714 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01327
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.43178 0.00000 0.00000 0.17715 0.00000
|
||
|
14 8D 0 -0.08144 0.00000 0.00000 0.88404 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.84662
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.82153 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.82153 0.00000 0.00000
|
||
|
19 9D 0 1.92362 0.00000 0.00000 -0.71529 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.43114
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.37337 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.37337 0.00000 0.00000
|
||
|
24 2 F 1S 0.10115 0.00000 0.00000 -0.00381 0.00000
|
||
|
25 2S 1.92678 0.00000 0.00000 0.13161 0.00000
|
||
|
26 3S -4.94557 0.00000 0.00000 0.21722 0.00000
|
||
|
27 4S -1.88588 0.00000 0.00000 -0.08981 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00962
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.21679 0.00000 0.00000 0.16273 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.06973
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ -4.14670 0.00000 0.00000 -0.08714 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.01327
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ -0.43178 0.00000 0.00000 -0.17715 0.00000
|
||
|
37 8D 0 0.08144 0.00000 0.00000 0.88404 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.84662
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.82153 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.82153 0.00000 0.00000
|
||
|
42 9D 0 -1.92362 0.00000 0.00000 -0.71529 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.43114
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 -0.37337 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 -0.37337 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(PIU)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
||
|
Eigenvalues -- 4.82417 4.83266 4.83266 4.91861 4.91861
|
||
|
1 1 F 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 5PX 0.00000 0.00000 0.00000 -0.02579 0.00000
|
||
|
6 5PY -0.00962 0.00000 0.00000 0.00000 -0.02579
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.26838 0.00000
|
||
|
9 6PY -0.06973 0.00000 0.00000 0.00000 0.26838
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.11914 0.00000
|
||
|
12 7PY 0.01327 0.00000 0.00000 0.00000 0.11914
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.85443 0.00000
|
||
|
16 8D-1 0.84662 0.00000 0.00000 0.00000 0.85443
|
||
|
17 8D+2 0.00000 0.83780 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.83780 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.72155 0.00000
|
||
|
21 9D-1 -0.43114 0.00000 0.00000 0.00000 -0.72155
|
||
|
22 9D+2 0.00000 -0.48859 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.48859 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.02579 0.00000
|
||
|
29 5PY -0.00962 0.00000 0.00000 0.00000 0.02579
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 -0.26838 0.00000
|
||
|
32 6PY -0.06973 0.00000 0.00000 0.00000 -0.26838
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 -0.11914 0.00000
|
||
|
35 7PY 0.01327 0.00000 0.00000 0.00000 -0.11914
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.85443 0.00000
|
||
|
39 8D-1 -0.84662 0.00000 0.00000 0.00000 0.85443
|
||
|
40 8D+2 0.00000 -0.83780 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 -0.83780 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 -0.72155 0.00000
|
||
|
44 9D-1 0.43114 0.00000 0.00000 0.00000 -0.72155
|
||
|
45 9D+2 0.00000 0.48859 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.48859 0.00000 0.00000
|
||
|
46
|
||
|
(SGU)--V
|
||
|
Eigenvalues -- 5.16750
|
||
|
1 1 F 1S -0.00671
|
||
|
2 2S -0.00481
|
||
|
3 3S 0.31541
|
||
|
4 4S 1.23967
|
||
|
5 5PX 0.00000
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ -0.00568
|
||
|
8 6PX 0.00000
|
||
|
9 6PY 0.00000
|
||
|
10 6PZ -0.48335
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000
|
||
|
13 7PZ -0.44099
|
||
|
14 8D 0 -0.85126
|
||
|
15 8D+1 0.00000
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000
|
||
|
18 8D-2 0.00000
|
||
|
19 9D 0 0.61694
|
||
|
20 9D+1 0.00000
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000
|
||
|
23 9D-2 0.00000
|
||
|
24 2 F 1S 0.00671
|
||
|
25 2S 0.00481
|
||
|
26 3S -0.31541
|
||
|
27 4S -1.23967
|
||
|
28 5PX 0.00000
|
||
|
29 5PY 0.00000
|
||
|
30 5PZ -0.00568
|
||
|
31 6PX 0.00000
|
||
|
32 6PY 0.00000
|
||
|
33 6PZ -0.48335
|
||
|
34 7PX 0.00000
|
||
|
35 7PY 0.00000
|
||
|
36 7PZ -0.44099
|
||
|
37 8D 0 0.85126
|
||
|
38 8D+1 0.00000
|
||
|
39 8D-1 0.00000
|
||
|
40 8D+2 0.00000
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 -0.61694
|
||
|
43 9D+1 0.00000
|
||
|
44 9D-1 0.00000
|
||
|
45 9D+2 0.00000
|
||
|
46 9D-2 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 1.04945
|
||
|
2 2S -0.10550 0.26624
|
||
|
3 3S -0.14020 0.29539 0.33108
|
||
|
4 4S -0.00705 0.01695 0.02026 0.00200
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.48981
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.01682 0.04319 0.06308 0.01508 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.31025
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.00060 0.01384 0.02332 0.00822 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02886
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00121 0.00229 0.00262 0.00036 0.00000
|
||
|
14 8D 0 -0.00016 -0.00043 -0.00138 -0.00065 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00372
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00396 0.00499 0.00480 -0.00043 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00588
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S -0.00281 0.00505 0.01946 0.00394 0.00000
|
||
|
25 2S 0.00505 -0.01271 -0.03516 -0.00747 0.00000
|
||
|
26 3S 0.01946 -0.03516 -0.06144 -0.00871 0.00000
|
||
|
27 4S 0.00394 -0.00747 -0.00871 -0.00014 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.04412
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.00647 0.00597 -0.00471 -0.01077 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.03981
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00776 -0.01622 -0.02631 -0.00844 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.01278
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00147 -0.00353 -0.00409 -0.00046 0.00000
|
||
|
37 8D 0 -0.00147 0.00302 0.00271 -0.00035 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00439
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00207 -0.00276 -0.00447 -0.00111 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00401
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.48981
|
||
|
7 5PZ 0.00000 0.20595
|
||
|
8 6PX 0.00000 0.00000 0.19680
|
||
|
9 6PY 0.31025 0.00000 0.00000 0.19680
|
||
|
10 6PZ 0.00000 0.12829 0.00000 0.00000 0.08203
|
||
|
11 7PX 0.00000 0.00000 0.01853 0.00000 0.00000
|
||
|
12 7PY 0.02886 0.00000 0.00000 0.01853 0.00000
|
||
|
13 7PZ 0.00000 0.00521 0.00000 0.00000 0.00345
|
||
|
14 8D 0 0.00000 -0.00908 0.00000 0.00000 -0.00552
|
||
|
15 8D+1 0.00000 0.00000 -0.00224 0.00000 0.00000
|
||
|
16 8D-1 -0.00372 0.00000 0.00000 -0.00224 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.01238 0.00000 0.00000 -0.00831
|
||
|
20 9D+1 0.00000 0.00000 -0.00361 0.00000 0.00000
|
||
|
21 9D-1 -0.00588 0.00000 0.00000 -0.00361 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00647 0.00000 0.00000 -0.00776
|
||
|
25 2S 0.00000 -0.00597 0.00000 0.00000 0.01622
|
||
|
26 3S 0.00000 0.00471 0.00000 0.00000 0.02631
|
||
|
27 4S 0.00000 0.01077 0.00000 0.00000 0.00844
|
||
|
28 5PX 0.00000 0.00000 -0.03981 0.00000 0.00000
|
||
|
29 5PY -0.04412 0.00000 0.00000 -0.03981 0.00000
|
||
|
30 5PZ 0.00000 -0.19727 0.00000 0.00000 -0.12874
|
||
|
31 6PX 0.00000 0.00000 -0.03270 0.00000 0.00000
|
||
|
32 6PY -0.03981 0.00000 0.00000 -0.03270 0.00000
|
||
|
33 6PZ 0.00000 -0.12874 0.00000 0.00000 -0.08197
|
||
|
34 7PX 0.00000 0.00000 -0.00877 0.00000 0.00000
|
||
|
35 7PY -0.01278 0.00000 0.00000 -0.00877 0.00000
|
||
|
36 7PZ 0.00000 -0.00543 0.00000 0.00000 -0.00345
|
||
|
37 8D 0 0.00000 -0.00847 0.00000 0.00000 -0.00555
|
||
|
38 8D+1 0.00000 0.00000 0.00268 0.00000 0.00000
|
||
|
39 8D-1 0.00439 0.00000 0.00000 0.00268 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.01376 0.00000 0.00000 -0.00823
|
||
|
43 9D+1 0.00000 0.00000 0.00238 0.00000 0.00000
|
||
|
44 9D-1 0.00401 0.00000 0.00000 0.00238 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00191
|
||
|
12 7PY 0.00000 0.00191
|
||
|
13 7PZ 0.00000 0.00000 0.00019
|
||
|
14 8D 0 0.00000 0.00000 -0.00018 0.00044
|
||
|
15 8D+1 -0.00012 0.00000 0.00000 0.00000 0.00007
|
||
|
16 8D-1 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00032 0.00056 0.00000
|
||
|
20 9D+1 -0.00025 0.00000 0.00000 0.00000 0.00009
|
||
|
21 9D-1 0.00000 -0.00025 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 -0.00147 -0.00147 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00353 0.00302 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00409 0.00271 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00046 -0.00035 0.00000
|
||
|
28 5PX -0.01278 0.00000 0.00000 0.00000 -0.00439
|
||
|
29 5PY 0.00000 -0.01278 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00543 0.00847 0.00000
|
||
|
31 6PX -0.00877 0.00000 0.00000 0.00000 -0.00268
|
||
|
32 6PY 0.00000 -0.00877 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.00345 0.00555 0.00000
|
||
|
34 7PX -0.00133 0.00000 0.00000 0.00000 -0.00017
|
||
|
35 7PY 0.00000 -0.00133 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 -0.00018 0.00020 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00020 0.00040 0.00000
|
||
|
38 8D+1 0.00017 0.00000 0.00000 0.00000 -0.00007
|
||
|
39 8D-1 0.00000 0.00017 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.00028 0.00066 0.00000
|
||
|
43 9D+1 0.00011 0.00000 0.00000 0.00000 -0.00009
|
||
|
44 9D-1 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00007
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00100
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00000 0.00207 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.00276 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00447 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00111 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00401
|
||
|
29 5PY -0.00439 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.01376 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00238
|
||
|
32 6PY -0.00268 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00823 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
35 7PY -0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00028 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00066 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
39 8D-1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00078 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
44 9D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00011
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00000 1.04945
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.10550 0.26624
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.14020 0.29539
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00705 0.01695
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.00401 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.01682 -0.04319
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY -0.00238 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00060 -0.01384
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY -0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00121 -0.00229
|
||
|
37 8D 0 0.00000 0.00000 0.00000 -0.00016 -0.00043
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 -0.00396 0.00499
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 -0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.33108
|
||
|
27 4S 0.02026 0.00200
|
||
|
28 5PX 0.00000 0.00000 0.48981
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.48981
|
||
|
30 5PZ -0.06308 -0.01508 0.00000 0.00000 0.20595
|
||
|
31 6PX 0.00000 0.00000 0.31025 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.31025 0.00000
|
||
|
33 6PZ -0.02332 -0.00822 0.00000 0.00000 0.12829
|
||
|
34 7PX 0.00000 0.00000 0.02886 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.02886 0.00000
|
||
|
36 7PZ -0.00262 -0.00036 0.00000 0.00000 0.00521
|
||
|
37 8D 0 -0.00138 -0.00065 0.00000 0.00000 0.00908
|
||
|
38 8D+1 0.00000 0.00000 0.00372 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00372 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00480 -0.00043 0.00000 0.00000 0.01238
|
||
|
43 9D+1 0.00000 0.00000 0.00588 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00588 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.19680
|
||
|
32 6PY 0.00000 0.19680
|
||
|
33 6PZ 0.00000 0.00000 0.08203
|
||
|
34 7PX 0.01853 0.00000 0.00000 0.00191
|
||
|
35 7PY 0.00000 0.01853 0.00000 0.00000 0.00191
|
||
|
36 7PZ 0.00000 0.00000 0.00345 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00552 0.00000 0.00000
|
||
|
38 8D+1 0.00224 0.00000 0.00000 0.00012 0.00000
|
||
|
39 8D-1 0.00000 0.00224 0.00000 0.00000 0.00012
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00831 0.00000 0.00000
|
||
|
43 9D+1 0.00361 0.00000 0.00000 0.00025 0.00000
|
||
|
44 9D-1 0.00000 0.00361 0.00000 0.00000 0.00025
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00019
|
||
|
37 8D 0 0.00018 0.00044
|
||
|
38 8D+1 0.00000 0.00000 0.00007
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00007
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00032 0.00056 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00100
|
||
|
43 9D+1 0.00000 0.00000 0.00011
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00011
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 1.04945
|
||
|
2 2S -0.10550 0.26624
|
||
|
3 3S -0.14020 0.29539 0.33108
|
||
|
4 4S -0.00705 0.01695 0.02026 0.00200
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.48981
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.01682 0.04319 0.06308 0.01508 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.31025
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.00060 0.01384 0.02332 0.00822 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02886
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00121 0.00229 0.00262 0.00036 0.00000
|
||
|
14 8D 0 -0.00016 -0.00043 -0.00138 -0.00065 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00372
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00396 0.00499 0.00480 -0.00043 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00588
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S -0.00281 0.00505 0.01946 0.00394 0.00000
|
||
|
25 2S 0.00505 -0.01271 -0.03516 -0.00747 0.00000
|
||
|
26 3S 0.01946 -0.03516 -0.06144 -0.00871 0.00000
|
||
|
27 4S 0.00394 -0.00747 -0.00871 -0.00014 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.04412
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.00647 0.00597 -0.00471 -0.01077 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.03981
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00776 -0.01622 -0.02631 -0.00844 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.01278
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00147 -0.00353 -0.00409 -0.00046 0.00000
|
||
|
37 8D 0 -0.00147 0.00302 0.00271 -0.00035 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00439
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00207 -0.00276 -0.00447 -0.00111 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00401
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.48981
|
||
|
7 5PZ 0.00000 0.20595
|
||
|
8 6PX 0.00000 0.00000 0.19680
|
||
|
9 6PY 0.31025 0.00000 0.00000 0.19680
|
||
|
10 6PZ 0.00000 0.12829 0.00000 0.00000 0.08203
|
||
|
11 7PX 0.00000 0.00000 0.01853 0.00000 0.00000
|
||
|
12 7PY 0.02886 0.00000 0.00000 0.01853 0.00000
|
||
|
13 7PZ 0.00000 0.00521 0.00000 0.00000 0.00345
|
||
|
14 8D 0 0.00000 -0.00908 0.00000 0.00000 -0.00552
|
||
|
15 8D+1 0.00000 0.00000 -0.00224 0.00000 0.00000
|
||
|
16 8D-1 -0.00372 0.00000 0.00000 -0.00224 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.01238 0.00000 0.00000 -0.00831
|
||
|
20 9D+1 0.00000 0.00000 -0.00361 0.00000 0.00000
|
||
|
21 9D-1 -0.00588 0.00000 0.00000 -0.00361 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00647 0.00000 0.00000 -0.00776
|
||
|
25 2S 0.00000 -0.00597 0.00000 0.00000 0.01622
|
||
|
26 3S 0.00000 0.00471 0.00000 0.00000 0.02631
|
||
|
27 4S 0.00000 0.01077 0.00000 0.00000 0.00844
|
||
|
28 5PX 0.00000 0.00000 -0.03981 0.00000 0.00000
|
||
|
29 5PY -0.04412 0.00000 0.00000 -0.03981 0.00000
|
||
|
30 5PZ 0.00000 -0.19727 0.00000 0.00000 -0.12874
|
||
|
31 6PX 0.00000 0.00000 -0.03270 0.00000 0.00000
|
||
|
32 6PY -0.03981 0.00000 0.00000 -0.03270 0.00000
|
||
|
33 6PZ 0.00000 -0.12874 0.00000 0.00000 -0.08197
|
||
|
34 7PX 0.00000 0.00000 -0.00877 0.00000 0.00000
|
||
|
35 7PY -0.01278 0.00000 0.00000 -0.00877 0.00000
|
||
|
36 7PZ 0.00000 -0.00543 0.00000 0.00000 -0.00345
|
||
|
37 8D 0 0.00000 -0.00847 0.00000 0.00000 -0.00555
|
||
|
38 8D+1 0.00000 0.00000 0.00268 0.00000 0.00000
|
||
|
39 8D-1 0.00439 0.00000 0.00000 0.00268 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.01376 0.00000 0.00000 -0.00823
|
||
|
43 9D+1 0.00000 0.00000 0.00238 0.00000 0.00000
|
||
|
44 9D-1 0.00401 0.00000 0.00000 0.00238 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00191
|
||
|
12 7PY 0.00000 0.00191
|
||
|
13 7PZ 0.00000 0.00000 0.00019
|
||
|
14 8D 0 0.00000 0.00000 -0.00018 0.00044
|
||
|
15 8D+1 -0.00012 0.00000 0.00000 0.00000 0.00007
|
||
|
16 8D-1 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00032 0.00056 0.00000
|
||
|
20 9D+1 -0.00025 0.00000 0.00000 0.00000 0.00009
|
||
|
21 9D-1 0.00000 -0.00025 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 -0.00147 -0.00147 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00353 0.00302 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00409 0.00271 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00046 -0.00035 0.00000
|
||
|
28 5PX -0.01278 0.00000 0.00000 0.00000 -0.00439
|
||
|
29 5PY 0.00000 -0.01278 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00543 0.00847 0.00000
|
||
|
31 6PX -0.00877 0.00000 0.00000 0.00000 -0.00268
|
||
|
32 6PY 0.00000 -0.00877 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.00345 0.00555 0.00000
|
||
|
34 7PX -0.00133 0.00000 0.00000 0.00000 -0.00017
|
||
|
35 7PY 0.00000 -0.00133 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 -0.00018 0.00020 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00020 0.00040 0.00000
|
||
|
38 8D+1 0.00017 0.00000 0.00000 0.00000 -0.00007
|
||
|
39 8D-1 0.00000 0.00017 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.00028 0.00066 0.00000
|
||
|
43 9D+1 0.00011 0.00000 0.00000 0.00000 -0.00009
|
||
|
44 9D-1 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00007
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00100
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00000 0.00207 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.00276 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00447 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00111 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00401
|
||
|
29 5PY -0.00439 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.01376 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00238
|
||
|
32 6PY -0.00268 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00823 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
35 7PY -0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00028 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00066 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
39 8D-1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00078 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
44 9D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00011
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00000 1.04945
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.10550 0.26624
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.14020 0.29539
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00705 0.01695
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.00401 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.01682 -0.04319
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY -0.00238 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00060 -0.01384
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY -0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00121 -0.00229
|
||
|
37 8D 0 0.00000 0.00000 0.00000 -0.00016 -0.00043
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 -0.00396 0.00499
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 -0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.33108
|
||
|
27 4S 0.02026 0.00200
|
||
|
28 5PX 0.00000 0.00000 0.48981
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.48981
|
||
|
30 5PZ -0.06308 -0.01508 0.00000 0.00000 0.20595
|
||
|
31 6PX 0.00000 0.00000 0.31025 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.31025 0.00000
|
||
|
33 6PZ -0.02332 -0.00822 0.00000 0.00000 0.12829
|
||
|
34 7PX 0.00000 0.00000 0.02886 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.02886 0.00000
|
||
|
36 7PZ -0.00262 -0.00036 0.00000 0.00000 0.00521
|
||
|
37 8D 0 -0.00138 -0.00065 0.00000 0.00000 0.00908
|
||
|
38 8D+1 0.00000 0.00000 0.00372 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00372 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00480 -0.00043 0.00000 0.00000 0.01238
|
||
|
43 9D+1 0.00000 0.00000 0.00588 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00588 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.19680
|
||
|
32 6PY 0.00000 0.19680
|
||
|
33 6PZ 0.00000 0.00000 0.08203
|
||
|
34 7PX 0.01853 0.00000 0.00000 0.00191
|
||
|
35 7PY 0.00000 0.01853 0.00000 0.00000 0.00191
|
||
|
36 7PZ 0.00000 0.00000 0.00345 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00552 0.00000 0.00000
|
||
|
38 8D+1 0.00224 0.00000 0.00000 0.00012 0.00000
|
||
|
39 8D-1 0.00000 0.00224 0.00000 0.00000 0.00012
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00831 0.00000 0.00000
|
||
|
43 9D+1 0.00361 0.00000 0.00000 0.00025 0.00000
|
||
|
44 9D-1 0.00000 0.00361 0.00000 0.00000 0.00025
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00019
|
||
|
37 8D 0 0.00018 0.00044
|
||
|
38 8D+1 0.00000 0.00000 0.00007
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00007
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00032 0.00056 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00100
|
||
|
43 9D+1 0.00000 0.00000 0.00011
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00011
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 F 1S 2.09889
|
||
|
2 2S -0.04882 0.53247
|
||
|
3 3S -0.05188 0.46644 0.66217
|
||
|
4 4S -0.00097 0.01282 0.02915 0.00400
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.97962
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.30426
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00719
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00055 0.00028 0.00000
|
||
|
25 2S 0.00000 -0.00033 -0.00720 -0.00301 0.00000
|
||
|
26 3S 0.00055 -0.00720 -0.03216 -0.00730 0.00000
|
||
|
27 4S 0.00028 -0.00301 -0.00730 -0.00020 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00048
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.00001 0.00030 -0.00099 -0.00138 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00564
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00079 -0.00914 -0.02427 -0.00515 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00183
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00015 -0.00201 -0.00426 -0.00055 0.00000
|
||
|
37 8D 0 0.00000 0.00022 0.00042 -0.00001 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00028 -0.00179 -0.00318 -0.00019 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00115
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.97962
|
||
|
7 5PZ 0.00000 0.41190
|
||
|
8 6PX 0.00000 0.00000 0.39361
|
||
|
9 6PY 0.30426 0.00000 0.00000 0.39361
|
||
|
10 6PZ 0.00000 0.12582 0.00000 0.00000 0.16406
|
||
|
11 7PX 0.00000 0.00000 0.02089 0.00000 0.00000
|
||
|
12 7PY 0.00719 0.00000 0.00000 0.02089 0.00000
|
||
|
13 7PZ 0.00000 0.00130 0.00000 0.00000 0.00389
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00079
|
||
|
25 2S 0.00000 0.00030 0.00000 0.00000 -0.00914
|
||
|
26 3S 0.00000 -0.00099 0.00000 0.00000 -0.02427
|
||
|
27 4S 0.00000 -0.00138 0.00000 0.00000 -0.00515
|
||
|
28 5PX 0.00000 0.00000 -0.00564 0.00000 0.00000
|
||
|
29 5PY -0.00048 0.00000 0.00000 -0.00564 0.00000
|
||
|
30 5PZ 0.00000 0.01824 0.00000 0.00000 0.05215
|
||
|
31 6PX 0.00000 0.00000 -0.01982 0.00000 0.00000
|
||
|
32 6PY -0.00564 0.00000 0.00000 -0.01982 0.00000
|
||
|
33 6PZ 0.00000 0.05215 0.00000 0.00000 0.06895
|
||
|
34 7PX 0.00000 0.00000 -0.00618 0.00000 0.00000
|
||
|
35 7PY -0.00183 0.00000 0.00000 -0.00618 0.00000
|
||
|
36 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00015
|
||
|
37 8D 0 0.00000 0.00112 0.00000 0.00000 0.00102
|
||
|
38 8D+1 0.00000 0.00000 0.00044 0.00000 0.00000
|
||
|
39 8D-1 0.00012 0.00000 0.00000 0.00044 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00653 0.00000 0.00000 0.00264
|
||
|
43 9D+1 0.00000 0.00000 0.00181 0.00000 0.00000
|
||
|
44 9D-1 0.00115 0.00000 0.00000 0.00181 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00383
|
||
|
12 7PY 0.00000 0.00383
|
||
|
13 7PZ 0.00000 0.00000 0.00038
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00088
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00058 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.00201 0.00022 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.00426 0.00042 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00055 -0.00001 0.00000
|
||
|
28 5PX -0.00183 0.00000 0.00000 0.00000 0.00012
|
||
|
29 5PY 0.00000 -0.00183 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00008 0.00112 0.00000
|
||
|
31 6PX -0.00618 0.00000 0.00000 0.00000 0.00044
|
||
|
32 6PY 0.00000 -0.00618 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.00015 0.00102 0.00000
|
||
|
34 7PX -0.00199 0.00000 0.00000 0.00000 0.00001
|
||
|
35 7PY 0.00000 -0.00199 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
38 8D+1 0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
39 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.00005 0.00015 0.00000
|
||
|
43 9D+1 0.00003 0.00000 0.00000 0.00000 0.00003
|
||
|
44 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00015
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00200
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00000 0.00028 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.00179 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00318 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00019 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00115
|
||
|
29 5PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00653 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00181
|
||
|
32 6PY 0.00044 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00264 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
35 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
39 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
44 9D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00023
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 0.00000 0.00000 0.00000 2.09889
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.04882 0.53247
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.05188 0.46644
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00097 0.01282
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00115 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00181 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.66217
|
||
|
27 4S 0.02915 0.00400
|
||
|
28 5PX 0.00000 0.00000 0.97962
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.97962
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.41190
|
||
|
31 6PX 0.00000 0.00000 0.30426 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.30426 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.12582
|
||
|
34 7PX 0.00000 0.00000 0.00719 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00719 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00130
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.39361
|
||
|
32 6PY 0.00000 0.39361
|
||
|
33 6PZ 0.00000 0.00000 0.16406
|
||
|
34 7PX 0.02089 0.00000 0.00000 0.00383
|
||
|
35 7PY 0.00000 0.02089 0.00000 0.00000 0.00383
|
||
|
36 7PZ 0.00000 0.00000 0.00389 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00038
|
||
|
37 8D 0 0.00000 0.00088
|
||
|
38 8D+1 0.00000 0.00000 0.00015
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00015
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00058 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00200
|
||
|
43 9D+1 0.00000 0.00000 0.00023
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00023
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 F 1S 1.99925 0.99962 0.99962 0.00000
|
||
|
2 2S 0.93995 0.46998 0.46998 0.00000
|
||
|
3 3S 1.02748 0.51374 0.51374 0.00000
|
||
|
4 4S 0.02749 0.01374 0.01374 0.00000
|
||
|
5 5PX 1.28439 0.64220 0.64220 0.00000
|
||
|
6 5PY 1.28439 0.64220 0.64220 0.00000
|
||
|
7 5PZ 0.61508 0.30754 0.30754 0.00000
|
||
|
8 6PX 0.68937 0.34469 0.34469 0.00000
|
||
|
9 6PY 0.68937 0.34469 0.34469 0.00000
|
||
|
10 6PZ 0.38062 0.19031 0.19031 0.00000
|
||
|
11 7PX 0.02195 0.01097 0.01097 0.00000
|
||
|
12 7PY 0.02195 0.01097 0.01097 0.00000
|
||
|
13 7PZ -0.00133 -0.00067 -0.00067 0.00000
|
||
|
14 8D 0 0.00445 0.00223 0.00223 0.00000
|
||
|
15 8D+1 0.00085 0.00042 0.00042 0.00000
|
||
|
16 8D-1 0.00085 0.00042 0.00042 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00702 0.00351 0.00351 0.00000
|
||
|
20 9D+1 0.00344 0.00172 0.00172 0.00000
|
||
|
21 9D-1 0.00344 0.00172 0.00172 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 F 1S 1.99925 0.99962 0.99962 0.00000
|
||
|
25 2S 0.93995 0.46998 0.46998 0.00000
|
||
|
26 3S 1.02748 0.51374 0.51374 0.00000
|
||
|
27 4S 0.02749 0.01374 0.01374 0.00000
|
||
|
28 5PX 1.28439 0.64220 0.64220 0.00000
|
||
|
29 5PY 1.28439 0.64220 0.64220 0.00000
|
||
|
30 5PZ 0.61508 0.30754 0.30754 0.00000
|
||
|
31 6PX 0.68937 0.34469 0.34469 0.00000
|
||
|
32 6PY 0.68937 0.34469 0.34469 0.00000
|
||
|
33 6PZ 0.38062 0.19031 0.19031 0.00000
|
||
|
34 7PX 0.02195 0.01097 0.01097 0.00000
|
||
|
35 7PY 0.02195 0.01097 0.01097 0.00000
|
||
|
36 7PZ -0.00133 -0.00067 -0.00067 0.00000
|
||
|
37 8D 0 0.00445 0.00223 0.00223 0.00000
|
||
|
38 8D+1 0.00085 0.00042 0.00042 0.00000
|
||
|
39 8D-1 0.00085 0.00042 0.00042 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00702 0.00351 0.00351 0.00000
|
||
|
43 9D+1 0.00344 0.00172 0.00172 0.00000
|
||
|
44 9D-1 0.00344 0.00172 0.00172 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 F 9.038012 -0.038012
|
||
|
2 F -0.038012 9.038012
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 F 0.000000 0.000000
|
||
|
2 F 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 F 0.000000 0.000000
|
||
|
2 F 0.000000 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 F 0.000000 0.000000
|
||
|
2 F 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 51.6962
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -9.5806 YY= -9.5806 ZZ= -8.7352
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.2818 YY= -0.2818 ZZ= 0.5636
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -5.5507 YYYY= -5.5507 ZZZZ= -28.4892 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -1.8502 XXZZ= -6.4611 YYZZ= -6.4611
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 3.088304452486D+01 E-N=-5.378182014552D+02 KE= 1.984731572911D+02
|
||
|
Symmetry AG KE= 8.809710692953D+01
|
||
|
Symmetry B1G KE= 2.453359700428D-34
|
||
|
Symmetry B2G KE= 7.348524257060D+00
|
||
|
Symmetry B3G KE= 7.348524257060D+00
|
||
|
Symmetry AU KE= 5.084492815847D-34
|
||
|
Symmetry B1U KE= 8.334767908018D+01
|
||
|
Symmetry B2U KE= 6.165661383622D+00
|
||
|
Symmetry B3U KE= 6.165661383622D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (SGG)--O -26.444273 37.253892
|
||
|
2 (SGU)--O -26.444024 37.255961
|
||
|
3 (SGG)--O -1.787627 3.688598
|
||
|
4 (SGU)--O -1.501279 4.417878
|
||
|
5 (PIU)--O -0.819167 3.082831
|
||
|
6 (PIU)--O -0.819167 3.082831
|
||
|
7 (SGG)--O -0.766547 3.106064
|
||
|
8 (PIG)--O -0.664782 3.674262
|
||
|
9 (PIG)--O -0.664782 3.674262
|
||
|
10 (SGU)--V 0.073529 2.729678
|
||
|
11 (SGG)--V 0.211894 0.543807
|
||
|
12 (SGU)--V 0.214201 1.808906
|
||
|
13 (PIU)--V 0.233832 0.458432
|
||
|
14 (PIU)--V 0.233832 0.458432
|
||
|
15 (PIG)--V 0.292346 0.436562
|
||
|
16 (PIG)--V 0.292346 0.436562
|
||
|
17 (SGG)--V 0.318259 0.516055
|
||
|
18 (SGU)--V 0.524031 0.912769
|
||
|
19 (DLTG)--V 1.178714 1.482845
|
||
|
20 (DLTG)--V 1.178714 1.482845
|
||
|
21 (PIU)--V 1.247068 1.884632
|
||
|
22 (PIU)--V 1.247068 1.884632
|
||
|
23 (SGG)--V 1.412359 2.405597
|
||
|
24 (DLTU)--V 1.489008 1.796919
|
||
|
25 (DLTU)--V 1.489008 1.796919
|
||
|
26 (PIU)--V 1.561233 4.493905
|
||
|
27 (PIU)--V 1.561233 4.493905
|
||
|
28 (PIG)--V 1.570752 3.522890
|
||
|
29 (PIG)--V 1.570752 3.522890
|
||
|
30 (SGU)--V 1.590319 3.498537
|
||
|
31 (SGU)--V 1.840023 4.021738
|
||
|
32 (SGG)--V 2.069349 4.917581
|
||
|
33 (PIG)--V 2.103601 3.316203
|
||
|
34 (PIG)--V 2.103601 3.316203
|
||
|
35 (SGG)--V 2.358707 6.325700
|
||
|
36 (SGU)--V 4.118376 6.329003
|
||
|
37 (DLTG)--V 4.743831 6.582366
|
||
|
38 (DLTG)--V 4.743831 6.582366
|
||
|
39 (SGG)--V 4.768198 6.623940
|
||
|
40 (PIU)--V 4.824166 6.659107
|
||
|
41 (PIU)--V 4.824166 6.659107
|
||
|
42 (DLTU)--V 4.832663 6.664682
|
||
|
43 (DLTU)--V 4.832663 6.664682
|
||
|
44 (PIG)--V 4.918613 6.810749
|
||
|
45 (PIG)--V 4.918613 6.810749
|
||
|
46 (SGU)--V 5.167498 7.170657
|
||
|
Total kinetic energy from orbitals= 1.984731572911D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 F(19) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 F(19) 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 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 15:41:01 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\F2\LOOS\05-Apr-2019
|
||
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint\
|
||
|
\G2\\0,1\F\F,1,1.38792514\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-19
|
||
|
8.7011268\MP2=-199.1304904\MP3=-199.1305361\PUHF=-198.7011268\PMP2-0=-
|
||
|
199.1304904\MP4SDQ=-199.1384988\CCSD=-199.1374365\CCSD(T)=-199.1498167
|
||
|
\RMSD=4.409e-09\PG=D*H [C*(F1.F1)]\\@
|
||
|
|
||
|
|
||
|
A HARD FALL SHOULD MEAN A HIGH BOUNCE
|
||
|
IF ONE IS MADE OF THE RIGHT MATERIAL.
|
||
|
|
||
|
-- THE CHEMIST ANALYST, MARCH 1950
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 49.2 seconds.
|
||
|
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 15:41:01 2019.
|