1282 lines
71 KiB
Plaintext
1282 lines
71 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=LiF.inp
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Output=LiF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-27128.inp" -scrdir="./"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 27129.
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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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1-Apr-2019
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******************************************
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--------------------------------------------------
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#p ROCCSD(T,Window=(2,0)) 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=16,11=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=91,37=2/1,4;
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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 Mon Apr 1 15:08:25 2019, MaxMem= 0 cpu: 0.1
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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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Li
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F 1 LiF
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Variables:
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LiF 1.5636
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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= 7 19
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AtmWgt= 7.0160045 18.9984033
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 0.0000000
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NMagM= 3.2564240 2.6288670
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AtZNuc= 3.0000000 9.0000000
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Leave Link 101 at Mon Apr 1 15:08:25 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 3 0 0.000000 0.000000 0.000000
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2 9 0 0.000000 0.000000 1.563596
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---------------------------------------------------------------------
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Stoichiometry FLi
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Framework group C*V[C*(LiF)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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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 3 0 0.000000 0.000000 -1.172697
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2 9 0 0.000000 0.000000 0.390899
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
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Leave Link 202 at Mon Apr 1 15:08:25 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: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 5 primitive shells out of 44 were deleted.
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AO basis set (Overlap normalization):
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Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803
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0.1469000000D+04 0.7665304626D-03
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0.2205000000D+03 0.5896079782D-02
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0.5026000000D+02 0.2969223791D-01
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0.1424000000D+02 0.1092653906D+00
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0.4581000000D+01 0.2830626900D+00
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0.1580000000D+01 0.4538602439D+00
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0.5640000000D+00 0.2765436939D+00
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Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803
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0.5026000000D+02 -0.7695385461D-04
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0.1424000000D+02 -0.1087444359D-02
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0.4581000000D+01 -0.8649382003D-02
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0.1580000000D+01 -0.4703338032D-01
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0.5640000000D+00 -0.1754143293D+00
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0.7345000000D-01 0.1083711467D+01
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803
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0.2805000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.216075670803
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0.1534000000D+01 0.3800398103D-01
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0.2749000000D+00 0.2320321186D+00
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0.7362000000D-01 0.8346314085D+00
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Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803
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0.2403000000D-01 0.1000000000D+01
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Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.216075670803
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0.1239000000D+00 0.1000000000D+01
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Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 0.738691890268
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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 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 0.738691890268
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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 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.738691890268
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0.3897000000D+00 0.1000000000D+01
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Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 0.738691890268
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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 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.738691890268
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0.3471000000D+00 0.1000000000D+01
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Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 0.738691890268
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0.1640000000D+01 0.1000000000D+01
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There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 14 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 6 symmetry adapted basis functions of B1 symmetry.
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There are 6 symmetry adapted basis functions of B2 symmetry.
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28 basis functions, 65 primitive gaussians, 30 cartesian basis functions
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6 alpha electrons 6 beta electrons
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nuclear repulsion energy 9.1377746107 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= 2 SFac= 1.00D+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 Mon Apr 1 15:08:25 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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NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6
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NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
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Leave Link 302 at Mon Apr 1 15:08:25 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 Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -106.975901729187
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
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(PI) (PI) (DLTA) (DLTA)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Mon Apr 1 15:08:26 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=941515.
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IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505
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LenX= 33485505 LenY= 33484164
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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= 406 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= -106.869585580642
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DIIS: error= 5.71D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -106.869585580642 IErMin= 1 ErrMin= 5.71D-02
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ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
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IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-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= 0.314 Goal= None Shift= 0.000
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GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=1.06D-02 MaxDP=1.18D-01 OVMax= 1.30D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -106.909870661279 Delta-E= -0.040285080637 Rises=F Damp=T
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DIIS: error= 1.79D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -106.909870661279 IErMin= 2 ErrMin= 1.79D-02
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ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-03 BMatP= 1.23D-01
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IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01
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Coeff-Com: -0.202D+00 0.120D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.166D+00 0.117D+01
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Gap= 0.460 Goal= None Shift= 0.000
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RMSDP=1.49D-03 MaxDP=1.38D-02 DE=-4.03D-02 OVMax= 5.30D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -106.945070430466 Delta-E= -0.035199769187 Rises=F Damp=F
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DIIS: error= 1.15D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -106.945070430466 IErMin= 3 ErrMin= 1.15D-03
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ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 9.53D-03
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IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02
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Coeff-Com: -0.445D-02-0.487D-01 0.105D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.440D-02-0.482D-01 0.105D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=2.07D-04 MaxDP=1.84D-03 DE=-3.52D-02 OVMax= 2.18D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -106.945120018242 Delta-E= -0.000049587776 Rises=F Damp=F
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DIIS: error= 2.54D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -106.945120018242 IErMin= 4 ErrMin= 2.54D-04
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ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 5.51D-05
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IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
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Coeff-Com: 0.608D-02-0.496D-03-0.262D+00 0.126D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.606D-02-0.495D-03-0.261D+00 0.126D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=5.62D-05 MaxDP=4.92D-04 DE=-4.96D-05 OVMax= 9.95D-04
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Cycle 5 Pass 1 IDiag 1:
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E= -106.945122836133 Delta-E= -0.000002817892 Rises=F Damp=F
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DIIS: error= 4.43D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -106.945122836133 IErMin= 5 ErrMin= 4.43D-05
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ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.09D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01
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Coeff: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=1.33D-05 MaxDP=1.00D-04 DE=-2.82D-06 OVMax= 2.63D-04
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Cycle 6 Pass 1 IDiag 1:
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E= -106.945122945822 Delta-E= -0.000000109689 Rises=F Damp=F
|
|
DIIS: error= 6.61D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -106.945122945822 IErMin= 6 ErrMin= 6.61D-06
|
|
ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 4.03D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01
|
|
Coeff: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=2.34D-06 MaxDP=2.16D-05 DE=-1.10D-07 OVMax= 4.86D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -106.945122948788 Delta-E= -0.000000002966 Rises=F Damp=F
|
|
DIIS: error= 7.83D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -106.945122948788 IErMin= 7 ErrMin= 7.83D-07
|
|
ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.99D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00
|
|
Coeff-Com: 0.119D+01
|
|
Coeff: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00
|
|
Coeff: 0.119D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=2.99D-07 MaxDP=3.00D-06 DE=-2.97D-09 OVMax= 6.61D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -106.945122948843 Delta-E= -0.000000000054 Rises=F Damp=F
|
|
DIIS: error= 2.08D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -106.945122948843 IErMin= 8 ErrMin= 2.08D-07
|
|
ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 1.76D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01
|
|
Coeff-Com: -0.468D+00 0.140D+01
|
|
Coeff: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01
|
|
Coeff: -0.468D+00 0.140D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=5.62D-08 MaxDP=5.86D-07 DE=-5.44D-11 OVMax= 1.18D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -106.945122948845 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.34D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -106.945122948845 IErMin= 9 ErrMin= 3.34D-08
|
|
ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.14D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02
|
|
Coeff-Com: 0.492D-01-0.387D+00 0.134D+01
|
|
Coeff: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02
|
|
Coeff: 0.492D-01-0.387D+00 0.134D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=1.71D-08 MaxDP=1.87D-07 DE=-2.00D-12 OVMax= 2.59D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -106.945122948845 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.81D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -106.945122948845 IErMin=10 ErrMin= 1.81D-09
|
|
ErrMax= 1.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-16 BMatP= 2.97D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03
|
|
Coeff-Com: -0.210D-02 0.483D-01-0.239D+00 0.119D+01
|
|
Coeff: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03
|
|
Coeff: -0.210D-02 0.483D-01-0.239D+00 0.119D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=1.57D-09 MaxDP=1.62D-08 DE=-2.98D-13 OVMax= 1.71D-08
|
|
|
|
SCF Done: E(ROHF) = -106.945122949 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.16D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Apr 1 15:08:26 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= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 2 28
|
|
NBasis= 28 NAE= 6 NBE= 6 NFC= 1 NFV= 0
|
|
NROrb= 27 NOA= 5 NOB= 5 NVA= 22 NVB= 22
|
|
Singles contribution to E2= -0.1315500149D-17
|
|
Leave Link 801 at Mon Apr 1 15:08:26 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= 2 MOrb= 5 LenV= 33371540
|
|
LASXX= 10834 LTotXX= 10834 LenRXX= 10834
|
|
LTotAB= 12982 MaxLAS= 62775 LenRXY= 62775
|
|
NonZer= 68445 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 794505
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 5 LenV= 33371540
|
|
LASXX= 10834 LTotXX= 10834 LenRXX= 62775
|
|
LTotAB= 8589 MaxLAS= 62775 LenRXY= 8589
|
|
NonZer= 68445 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 792260
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.6471572957D-02 E2= -0.2859040397D-01
|
|
alpha-beta T2 = 0.3323604136D-01 E2= -0.1499836380D+00
|
|
beta-beta T2 = 0.6471572957D-02 E2= -0.2859040397D-01
|
|
ANorm= 0.1022829012D+01
|
|
E2 = -0.2071644460D+00 EUMP2 = -0.10715228739480D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715228739D+03
|
|
Leave Link 804 at Mon Apr 1 15:08:27 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695.
|
|
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= 406 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= -0.43848015D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.5954827D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2068319742
|
|
E3= 0.47178077D-02 EROMP3= -0.10714756959D+03
|
|
E4(SDQ)= -0.60217524D-02 ROMP4(SDQ)= -0.10715359134D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20683144 E(Corr)= -107.15195439
|
|
NORM(A)= 0.10227449D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.7645993D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2061470789
|
|
DE(Corr)= -0.20174987 E(CORR)= -107.14687282 Delta= 5.08D-03
|
|
NORM(A)= 0.10223988D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4710914D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2067280696
|
|
DE(Corr)= -0.20247847 E(CORR)= -107.14760142 Delta=-7.29D-04
|
|
NORM(A)= 0.10227232D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.1949444D-01 conv= 1.00D-05.
|
|
RLE energy= 0.6672444133
|
|
DE(Corr)= -0.20346576 E(CORR)= -107.14858871 Delta=-9.87D-04
|
|
NORM(A)= 0.48915374D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.7492868D+01 conv= 1.00D-05.
|
|
RLE energy= -0.2075882109
|
|
DE(Corr)= 0.17030540 E(CORR)= -106.77481755 Delta= 3.74D-01
|
|
NORM(A)= 0.10232590D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.0837105D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2082420597
|
|
DE(Corr)= -0.20412498 E(CORR)= -107.14924793 Delta=-3.74D-01
|
|
NORM(A)= 0.10250888D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.0075841D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2080759801
|
|
DE(Corr)= -0.20696297 E(CORR)= -107.15208592 Delta=-2.84D-03
|
|
NORM(A)= 0.10251783D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.1303267D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2078081584
|
|
DE(Corr)= -0.20706311 E(CORR)= -107.15218606 Delta=-1.00D-04
|
|
NORM(A)= 0.10253889D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.7850418D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2076270514
|
|
DE(Corr)= -0.20721284 E(CORR)= -107.15233579 Delta=-1.50D-04
|
|
NORM(A)= 0.10256019D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.3095202D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2074396450
|
|
DE(Corr)= -0.20732204 E(CORR)= -107.15244499 Delta=-1.09D-04
|
|
NORM(A)= 0.10258667D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.5456612D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2074391920
|
|
DE(Corr)= -0.20744070 E(CORR)= -107.15256365 Delta=-1.19D-04
|
|
NORM(A)= 0.10258720D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.1556265D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2074393281
|
|
DE(Corr)= -0.20743968 E(CORR)= -107.15256263 Delta= 1.02D-06
|
|
NORM(A)= 0.10258742D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.9656643D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2074395640
|
|
DE(Corr)= -0.20744001 E(CORR)= -107.15256296 Delta=-3.28D-07
|
|
NORM(A)= 0.10258742D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.3110130D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2074398025
|
|
DE(Corr)= -0.20743995 E(CORR)= -107.15256290 Delta= 6.63D-08
|
|
NORM(A)= 0.10258738D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.9617949D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2074398388
|
|
DE(Corr)= -0.20743984 E(CORR)= -107.15256279 Delta= 1.08D-07
|
|
NORM(A)= 0.10258735D+01
|
|
Iteration Nr. 16
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.0522625D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2074398140
|
|
DE(Corr)= -0.20743983 E(CORR)= -107.15256278 Delta= 1.05D-08
|
|
NORM(A)= 0.10258735D+01
|
|
Iteration Nr. 17
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.5391261D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2074398194
|
|
DE(Corr)= -0.20743982 E(CORR)= -107.15256277 Delta= 7.14D-09
|
|
NORM(A)= 0.10258735D+01
|
|
CI/CC converged in 17 iterations to DelEn= 7.14D-09 Conv= 1.00D-07 ErrA1= 6.54D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.24D-02
|
|
Time for triples= 6.96 seconds.
|
|
T4(CCSD)= -0.36257330D-02
|
|
T5(CCSD)= 0.91155359D-03
|
|
CCSD(T)= -0.10715527695D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 10.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
|
(PI) (PI) (DLTA) (DLTA)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444
|
|
Alpha occ. eigenvalues -- -0.46444
|
|
Alpha virt. eigenvalues -- -0.00249 0.04971 0.04971 0.08732 0.15564
|
|
Alpha virt. eigenvalues -- 0.19219 0.19219 0.29706 0.36554 0.36554
|
|
Alpha virt. eigenvalues -- 0.43840 0.43840 0.54092 1.67281 1.79451
|
|
Alpha virt. eigenvalues -- 1.79451 2.61121 4.13516 4.15946 4.15946
|
|
Alpha virt. eigenvalues -- 4.16190 4.16190
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444
|
|
1 1 Li 1S 0.00018 0.99729 -0.07171 0.11227 0.00000
|
|
2 2S 0.00114 0.01000 0.03112 -0.09792 0.00000
|
|
3 3S -0.00031 -0.00427 0.00077 0.06022 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.13169
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00127 -0.00758 0.04112 -0.07601 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00882
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.00031 0.00341 -0.00482 0.05975 0.00000
|
|
10 6D 0 0.00069 -0.00131 0.01209 0.02652 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06648
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.99711 -0.00594 -0.23055 -0.01484 0.00000
|
|
16 2S 0.01485 0.01128 0.48318 0.04602 0.00000
|
|
17 3S -0.00404 0.01381 0.56437 0.03397 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.62720
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ -0.00038 -0.01012 -0.02386 0.63289 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.46222
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00045 -0.00328 -0.02666 0.49894 0.00000
|
|
24 6D 0 0.00003 0.00107 0.00371 -0.00939 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00815
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O V V V V
|
|
Eigenvalues -- -0.46444 -0.00249 0.04971 0.04971 0.08732
|
|
1 1 Li 1S 0.00000 -0.13091 0.00000 0.00000 -0.09223
|
|
2 2S 0.00000 -0.05440 0.00000 0.00000 0.01936
|
|
3 3S 0.00000 0.88774 0.00000 0.00000 0.45503
|
|
4 4PX 0.00000 0.00000 -0.02572 0.00000 0.00000
|
|
5 4PY 0.13169 0.00000 0.00000 -0.02572 0.00000
|
|
6 4PZ 0.00000 -0.19383 0.00000 0.00000 -0.43058
|
|
7 5PX 0.00000 0.00000 1.00988 0.00000 0.00000
|
|
8 5PY -0.00882 0.00000 0.00000 1.00988 0.00000
|
|
9 5PZ 0.00000 -0.41549 0.00000 0.00000 1.07944
|
|
10 6D 0 0.00000 0.03108 0.00000 0.00000 -0.14983
|
|
11 6D+1 0.00000 0.00000 -0.10167 0.00000 0.00000
|
|
12 6D-1 0.06648 0.00000 0.00000 -0.10167 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00000 0.00590 0.00000 0.00000 0.01854
|
|
16 2S 0.00000 -0.01128 0.00000 0.00000 -0.05984
|
|
17 3S 0.00000 -0.02899 0.00000 0.00000 -0.01237
|
|
18 4PX 0.00000 0.00000 -0.07113 0.00000 0.00000
|
|
19 4PY 0.62720 0.00000 0.00000 -0.07113 0.00000
|
|
20 4PZ 0.00000 0.02029 0.00000 0.00000 -0.01272
|
|
21 5PX 0.00000 0.00000 -0.05412 0.00000 0.00000
|
|
22 5PY 0.46222 0.00000 0.00000 -0.05412 0.00000
|
|
23 5PZ 0.00000 0.02550 0.00000 0.00000 -0.08638
|
|
24 6D 0 0.00000 -0.00075 0.00000 0.00000 0.00012
|
|
25 6D+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
26 6D-1 -0.00815 0.00000 0.00000 0.00012 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.15564 0.19219 0.19219 0.29706 0.36554
|
|
1 1 Li 1S 0.03207 0.00000 0.00000 0.02991 0.00000
|
|
2 2S 1.60901 0.00000 0.00000 1.10077 0.00000
|
|
3 3S -1.53571 0.00000 0.00000 -0.78235 0.00000
|
|
4 4PX 0.00000 1.23746 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 1.23746 0.00000 0.00000
|
|
6 4PZ -0.66650 0.00000 0.00000 0.77023 0.00000
|
|
7 5PX 0.00000 -0.78386 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.78386 0.00000 0.00000
|
|
9 5PZ 0.30231 0.00000 0.00000 -0.48644 0.00000
|
|
10 6D 0 0.16983 0.00000 0.00000 -0.62843 0.00000
|
|
11 6D+1 0.00000 -0.26872 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.26872 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.99976
|
|
15 2 F 1S -0.00797 0.00000 0.00000 0.02610 0.00000
|
|
16 2S 0.02115 0.00000 0.00000 -0.06357 0.00000
|
|
17 3S 0.00203 0.00000 0.00000 -0.07772 0.00000
|
|
18 4PX 0.00000 -0.09795 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.09795 0.00000 0.00000
|
|
20 4PZ 0.02033 0.00000 0.00000 0.14424 0.00000
|
|
21 5PX 0.00000 -0.08577 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.08577 0.00000 0.00000
|
|
23 5PZ 0.03129 0.00000 0.00000 0.22474 0.00000
|
|
24 6D 0 -0.00119 0.00000 0.00000 -0.00421 0.00000
|
|
25 6D+1 0.00000 -0.00406 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00406 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.36554 0.43840 0.43840 0.54092 1.67281
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.05455 0.18496
|
|
2 2S 0.00000 0.00000 0.00000 1.07437 0.34479
|
|
3 3S 0.00000 0.00000 0.00000 -0.40862 -0.25784
|
|
4 4PX 0.00000 0.46045 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.46045 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 1.30640 0.14678
|
|
7 5PX 0.00000 -0.14188 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.14188 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.40378 -0.15601
|
|
10 6D 0 0.00000 0.00000 0.00000 1.13959 -0.14594
|
|
11 6D+1 0.00000 1.08956 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 1.08956 0.00000 0.00000
|
|
13 6D+2 0.99976 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00000 0.00000 0.00000 0.09240 0.00663
|
|
16 2S 0.00000 0.00000 0.00000 -0.05113 -0.06356
|
|
17 3S 0.00000 0.00000 0.00000 -1.28180 0.04499
|
|
18 4PX 0.00000 -0.19568 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.19568 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00748 -0.95989
|
|
21 5PX 0.00000 -0.43421 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.43421 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.25408 1.13117
|
|
24 6D 0 0.00000 0.00000 0.00000 -0.00691 0.00423
|
|
25 6D+1 0.00000 -0.00366 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00366 0.00000 0.00000
|
|
27 6D+2 0.00631 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.79451 1.79451 2.61121 4.13516 4.15946
|
|
1 1 Li 1S 0.00000 0.00000 -0.12911 -0.01870 0.00000
|
|
2 2S 0.00000 0.00000 -0.84508 -0.00005 0.00000
|
|
3 3S 0.00000 0.00000 0.23921 0.00239 0.00000
|
|
4 4PX 0.00000 -0.34599 0.00000 0.00000 0.00000
|
|
5 4PY -0.34599 0.00000 0.00000 0.00000 0.07693
|
|
6 4PZ 0.00000 0.00000 -0.96548 -0.01891 0.00000
|
|
7 5PX 0.00000 0.07147 0.00000 0.00000 0.00000
|
|
8 5PY 0.07147 0.00000 0.00000 0.00000 -0.03515
|
|
9 5PZ 0.00000 0.00000 0.24144 0.01544 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.54340 0.01446 0.00000
|
|
11 6D+1 0.00000 -0.39985 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.39985 0.00000 0.00000 0.00000 0.07043
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00000 0.00000 0.04395 0.00075 0.00000
|
|
16 2S 0.00000 0.00000 -1.86488 -0.00456 0.00000
|
|
17 3S 0.00000 0.00000 2.66942 -0.00034 0.00000
|
|
18 4PX 0.00000 -0.96380 0.00000 0.00000 0.00000
|
|
19 4PY -0.96380 0.00000 0.00000 0.00000 0.03590
|
|
20 4PZ 0.00000 0.00000 0.07631 0.01478 0.00000
|
|
21 5PX 0.00000 1.29042 0.00000 0.00000 0.00000
|
|
22 5PY 1.29042 0.00000 0.00000 0.00000 -0.07373
|
|
23 5PZ 0.00000 0.00000 -0.28660 -0.01025 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00437 1.00028 0.00000
|
|
25 6D+1 0.00000 0.01786 0.00000 0.00000 0.00000
|
|
26 6D-1 0.01786 0.00000 0.00000 0.00000 1.00172
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28
|
|
V V V
|
|
Eigenvalues -- 4.15946 4.16190 4.16190
|
|
1 1 Li 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4PX 0.07693 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000
|
|
7 5PX -0.03515 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000
|
|
11 6D+1 0.07043 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.04124
|
|
14 6D-2 0.00000 -0.04124 0.00000
|
|
15 2 F 1S 0.00000 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 0.00000
|
|
18 4PX 0.03590 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000
|
|
21 5PX -0.07373 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000
|
|
25 6D+1 1.00172 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 1.00059
|
|
28 6D-2 0.00000 1.00059 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.01233
|
|
2 2S -0.00325 0.01066
|
|
3 3S 0.00245 -0.00592 0.00365
|
|
4 4PX 0.00000 0.00000 0.00000 0.01734
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734
|
|
6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116
|
|
9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000
|
|
10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000
|
|
16 2S -0.01823 0.01066 0.00309 0.00000 0.00000
|
|
17 3S -0.02289 0.01437 0.00243 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260
|
|
20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087
|
|
23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000
|
|
24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.00753
|
|
7 5PX 0.00000 0.00008
|
|
8 5PY 0.00000 0.00000 0.00008
|
|
9 5PZ -0.00477 0.00000 0.00000 0.00360
|
|
10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085
|
|
11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248
|
|
16 2S 0.01630 0.00000 0.00000 0.00046 0.00706
|
|
17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770
|
|
18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000
|
|
20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651
|
|
21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000
|
|
23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291
|
|
24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021
|
|
25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00442
|
|
12 6D-1 0.00000 0.00442
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473
|
|
18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421
|
|
21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.23593
|
|
17 3S 0.27435 0.31988
|
|
18 4PX 0.00000 0.00000 0.39338
|
|
19 4PY 0.00000 0.00000 0.00000 0.39338
|
|
20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122
|
|
21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000
|
|
23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644
|
|
24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604
|
|
25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PX 0.21364
|
|
22 5PY 0.00000 0.21364
|
|
23 5PZ 0.00000 0.00000 0.24966
|
|
24 6D 0 0.00000 0.00000 -0.00479 0.00010
|
|
25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007
|
|
26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28
|
|
26 6D-1 0.00007
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.01233
|
|
2 2S -0.00325 0.01066
|
|
3 3S 0.00245 -0.00592 0.00365
|
|
4 4PX 0.00000 0.00000 0.00000 0.01734
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734
|
|
6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116
|
|
9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000
|
|
10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000
|
|
16 2S -0.01823 0.01066 0.00309 0.00000 0.00000
|
|
17 3S -0.02289 0.01437 0.00243 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260
|
|
20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087
|
|
23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000
|
|
24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.00753
|
|
7 5PX 0.00000 0.00008
|
|
8 5PY 0.00000 0.00000 0.00008
|
|
9 5PZ -0.00477 0.00000 0.00000 0.00360
|
|
10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085
|
|
11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248
|
|
16 2S 0.01630 0.00000 0.00000 0.00046 0.00706
|
|
17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770
|
|
18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000
|
|
20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651
|
|
21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000
|
|
23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291
|
|
24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021
|
|
25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00442
|
|
12 6D-1 0.00000 0.00442
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473
|
|
18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421
|
|
21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.23593
|
|
17 3S 0.27435 0.31988
|
|
18 4PX 0.00000 0.00000 0.39338
|
|
19 4PY 0.00000 0.00000 0.00000 0.39338
|
|
20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122
|
|
21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000
|
|
23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644
|
|
24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604
|
|
25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PX 0.21364
|
|
22 5PY 0.00000 0.21364
|
|
23 5PZ 0.00000 0.00000 0.24966
|
|
24 6D 0 0.00000 0.00000 -0.00479 0.00010
|
|
25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007
|
|
26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28
|
|
26 6D-1 0.00007
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 2.02465
|
|
2 2S -0.00085 0.02132
|
|
3 3S 0.00077 -0.01019 0.00729
|
|
4 4PX 0.00000 0.00000 0.00000 0.03468
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.03468
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -0.00146 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00146
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00001 -0.00029 -0.00006 0.00000 0.00000
|
|
16 2S -0.00034 0.00382 0.00078 0.00000 0.00000
|
|
17 3S -0.00287 0.01061 0.00137 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00999 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00999
|
|
20 4PZ -0.00177 0.00529 -0.00102 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.03758 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.03758
|
|
23 5PZ -0.02010 0.01921 -0.00476 0.00000 0.00000
|
|
24 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.01505
|
|
7 5PX 0.00000 0.00016
|
|
8 5PY 0.00000 0.00000 0.00016
|
|
9 5PZ -0.00597 0.00000 0.00000 0.00721
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00170
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S -0.00069 0.00000 0.00000 0.00000 -0.00034
|
|
16 2S 0.00885 0.00000 0.00000 0.00010 0.00476
|
|
17 3S 0.02106 0.00000 0.00000 -0.00029 0.00772
|
|
18 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
20 4PZ 0.00481 0.00000 0.00000 0.00103 0.00001
|
|
21 5PX 0.00000 -0.00114 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.00114 0.00000 0.00000
|
|
23 5PZ 0.00952 0.00000 0.00000 0.00508 0.00304
|
|
24 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00884
|
|
12 6D-1 0.00000 0.00884
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09526
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04505
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04986
|
|
18 4PX 0.01105 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.01105 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.03089 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.03089 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.47186
|
|
17 3S 0.43322 0.63976
|
|
18 4PX 0.00000 0.00000 0.78677
|
|
19 4PY 0.00000 0.00000 0.00000 0.78677
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80243
|
|
21 5PX 0.00000 0.00000 0.28431 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.28431 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31033
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PX 0.42729
|
|
22 5PY 0.00000 0.42729
|
|
23 5PZ 0.00000 0.00000 0.49933
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00021
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28
|
|
26 6D-1 0.00013
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.99950 0.99975 0.99975 0.00000
|
|
2 2S 0.04892 0.02446 0.02446 0.00000
|
|
3 3S -0.00581 -0.00291 -0.00291 0.00000
|
|
4 4PX 0.08086 0.04043 0.04043 0.00000
|
|
5 4PY 0.08086 0.04043 0.04043 0.00000
|
|
6 4PZ 0.05265 0.02633 0.02633 0.00000
|
|
7 5PX -0.00270 -0.00135 -0.00135 0.00000
|
|
8 5PY -0.00270 -0.00135 -0.00135 0.00000
|
|
9 5PZ 0.00715 0.00357 0.00357 0.00000
|
|
10 6D 0 0.01691 0.00845 0.00845 0.00000
|
|
11 6D+1 0.05082 0.02541 0.02541 0.00000
|
|
12 6D-1 0.05082 0.02541 0.02541 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 F 1S 1.99899 0.99949 0.99949 0.00000
|
|
16 2S 0.87799 0.43900 0.43900 0.00000
|
|
17 3S 1.06071 0.53036 0.53036 0.00000
|
|
18 4PX 1.09186 0.54593 0.54593 0.00000
|
|
19 4PY 1.09186 0.54593 0.54593 0.00000
|
|
20 4PZ 1.12112 0.56056 0.56056 0.00000
|
|
21 5PX 0.77893 0.38946 0.38946 0.00000
|
|
22 5PY 0.77893 0.38946 0.38946 0.00000
|
|
23 5PZ 0.82165 0.41083 0.41083 0.00000
|
|
24 6D 0 0.00022 0.00011 0.00011 0.00000
|
|
25 6D+1 0.00023 0.00012 0.00012 0.00000
|
|
26 6D-1 0.00023 0.00012 0.00012 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.126285 0.250996
|
|
2 F 0.250996 9.371723
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.622719 0.000000
|
|
2 F -0.622719 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.622719 0.000000
|
|
2 F -0.622719 0.000000
|
|
Electronic spatial extent (au): <R**2>= 30.6435
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -6.4709 Tot= 6.4709
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.1255 YY= -7.1255 ZZ= -0.5438
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.1939 YY= -2.1939 ZZ= 4.3877
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.1240 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -1.3344 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.3344 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -7.0803 YYYY= -7.0803 ZZZZ= -6.8546 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.3601 XXZZ= -3.6590 YYZZ= -3.6590
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.137774610674D+00 E-N=-2.763981176138D+02 KE= 1.069301505846D+02
|
|
Symmetry A1 KE= 9.551602262522D+01
|
|
Symmetry A2 KE= 5.656424801199D-52
|
|
Symmetry B1 KE= 5.707063979688D+00
|
|
Symmetry B2 KE= 5.707063979688D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -26.113395 37.250293
|
|
2 O -2.444801 3.597919
|
|
3 O -1.372779 3.895708
|
|
4 O -0.489052 3.014091
|
|
5 O -0.464444 2.853532
|
|
6 O -0.464444 2.853532
|
|
7 V -0.002487 0.121686
|
|
8 V 0.049706 0.101587
|
|
9 V 0.049706 0.101587
|
|
10 V 0.087324 0.146697
|
|
11 V 0.155635 0.297985
|
|
12 V 0.192195 0.408336
|
|
13 V 0.192195 0.408336
|
|
14 V 0.297058 0.587255
|
|
15 V 0.365540 0.433923
|
|
16 V 0.365540 0.433923
|
|
17 V 0.438402 0.759709
|
|
18 V 0.438402 0.759709
|
|
19 V 0.540921 1.026475
|
|
20 V 1.672815 4.882938
|
|
21 V 1.794511 4.825963
|
|
22 V 1.794511 4.825963
|
|
23 V 2.611207 5.832168
|
|
24 V 4.135157 5.745569
|
|
25 V 4.159457 5.761203
|
|
26 V 4.159457 5.761203
|
|
27 V 4.161900 5.745859
|
|
28 V 4.161900 5.745859
|
|
Total kinetic energy from orbitals= 1.069301505846D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Li(7) 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 Li(7) 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 Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\F1Li1\LOOS\01-Apr-2019\0\\
|
|
#p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.5
|
|
6359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.
|
|
1522874\MP3=-107.1475696\PUHF=-106.9451229\PMP2-0=-107.1522874\MP4SDQ=
|
|
-107.1535913\CCSD=-107.1525628\CCSD(T)=-107.1552769\RMSD=1.566e-09\PG=
|
|
C*V [C*(Li1F1)]\\@
|
|
|
|
|
|
SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE
|
|
REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS
|
|
STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM.
|
|
THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG
|
|
Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 15:09:19 2019.
|