1271 lines
72 KiB
Plaintext
1271 lines
72 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=PH2.inp
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Output=PH2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40008.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40009.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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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 Tue Mar 26 00:04:30 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 = 2
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P
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.42692
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A 45.79312
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NAtoms= 3 NQM= 3 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 3
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IAtWgt= 31 1 1
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AtmWgt= 30.9737634 1.0078250 1.0078250
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NucSpn= 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 1.1316000 2.7928460 2.7928460
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AtZNuc= 15.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 00:04:30 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 15 0 0.000000 0.000000 0.000000
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2 1 0 1.022856 0.000000 0.994923
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3 1 0 -1.022856 0.000000 0.994923
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 P 0.000000
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2 H 1.426922 0.000000
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3 H 1.426922 2.045712 0.000000
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Stoichiometry H2P(2)
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Framework group C2V[C2(P),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 15 0 0.000000 0.000000 0.117050
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2 1 0 0.000000 1.022856 -0.877873
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3 1 0 0.000000 -1.022856 -0.877873
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---------------------------------------------------------------------
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Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356
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Leave Link 202 at Tue Mar 26 00:04:31 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: 10 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699
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0.9484000000D+05 0.2552359878D-03
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0.1422000000D+05 0.1979823882D-02
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0.3236000000D+04 0.1026485203D-01
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0.9171000000D+03 0.4143747364D-01
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0.2995000000D+03 0.1318300687D+00
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0.1081000000D+03 0.3082722231D+00
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0.4218000000D+02 0.4198812898D+00
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0.1728000000D+02 0.2224305272D+00
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0.4858000000D+01 0.1841567602D-01
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Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699
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0.3236000000D+04 -0.5968380732D-04
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0.9171000000D+03 -0.1893137803D-03
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0.2995000000D+03 -0.3531267320D-02
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0.1081000000D+03 -0.1578691497D-01
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0.4218000000D+02 -0.8178538072D-01
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0.1728000000D+02 -0.5315517357D-01
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0.4858000000D+01 0.5091508541D+00
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0.1818000000D+01 0.5935962500D+00
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Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699
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0.3236000000D+04 -0.4939578343D-05
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0.9171000000D+03 0.1847442598D-04
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0.1081000000D+03 0.1007488212D-02
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0.4218000000D+02 0.3104108700D-02
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0.1728000000D+02 0.7609426376D-02
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0.4858000000D+01 -0.9223370252D-01
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0.1818000000D+01 -0.3856048195D+00
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0.3372000000D+00 0.1196823700D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699
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0.1232000000D+00 0.1000000000D+01
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Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.221191969699
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0.3705000000D+03 0.3971948121D-02
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0.8733000000D+02 0.3040942277D-01
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0.2759000000D+02 0.1303107929D+00
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0.1000000000D+02 0.3294093415D+00
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0.3825000000D+01 0.4602762565D+00
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0.1494000000D+01 0.2528480381D+00
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Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.221191969699
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0.8733000000D+02 0.4203417805D-03
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0.2759000000D+02 -0.2170318972D-02
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0.1000000000D+02 0.4277732466D-04
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0.3825000000D+01 -0.4223986262D-01
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0.1494000000D+01 0.9232244981D-01
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0.3921000000D+00 0.9549145721D+00
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Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.221191969699
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0.1186000000D+00 0.1000000000D+01
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Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.221191969699
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0.3730000000D+00 0.1000000000D+01
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Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.932917291972 -1.658939772743
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.932917291972 -1.658939772743
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.932917291972 -1.658939772743
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.932917291972 -1.658939772743
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.932917291972 -1.658939772743
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.932917291972 -1.658939772743
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0.7270000000D+00 0.1000000000D+01
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There are 14 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 5 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 13 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 5 symmetry adapted basis functions of B1 symmetry.
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There are 8 symmetry adapted basis functions of B2 symmetry.
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28 basis functions, 85 primitive gaussians, 29 cartesian basis functions
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9 alpha electrons 8 beta electrons
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nuclear repulsion energy 11.3842458882 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0
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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= 28 RedAO= T EigKep= 4.46D-02 NBF= 13 2 5 8
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NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8
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Leave Link 302 at Tue Mar 26 00:04:31 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 Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -341.528236292299
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
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Virtual (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2)
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(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
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The electronic state of the initial guess is 2-B1.
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Leave Link 401 at Tue Mar 26 00:04:31 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=952004.
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|
|
IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906
|
||
|
|
LenX= 33485906 LenY= 33484624
|
||
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
|
Requested convergence on energy=1.00D-06.
|
||
|
|
No special actions if energy rises.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
|
||
|
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
|
E= -341.854033551783
|
||
|
|
DIIS: error= 3.18D-02 at cycle 1 NSaved= 1.
|
||
|
|
NSaved= 1 IEnMin= 1 EnMin= -341.854033551783 IErMin= 1 ErrMin= 3.18D-02
|
||
|
|
ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02
|
||
|
|
IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01
|
||
|
|
Coeff-Com: 0.100D+01
|
||
|
|
Coeff-En: 0.100D+01
|
||
|
|
Coeff: 0.100D+01
|
||
|
|
Gap= 0.281 Goal= None Shift= 0.000
|
||
|
|
GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
|
Damping current iteration by 5.00D-01
|
||
|
|
RMSDP=3.73D-03 MaxDP=4.05D-02 OVMax= 2.77D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -341.860371164160 Delta-E= -0.006337612377 Rises=F Damp=T
|
||
|
|
DIIS: error= 1.62D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -341.860371164160 IErMin= 2 ErrMin= 1.62D-02
|
||
|
|
ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-03 BMatP= 2.93D-02
|
||
|
|
IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01
|
||
|
|
Coeff-Com: -0.105D+01 0.205D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.880D+00 0.188D+01
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.13D-03 MaxDP=2.28D-02 DE=-6.34D-03 OVMax= 1.08D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -341.867415434549 Delta-E= -0.007044270389 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.95D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -341.867415434549 IErMin= 3 ErrMin= 1.95D-03
|
||
|
|
ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 7.84D-03
|
||
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02
|
||
|
|
Coeff-Com: -0.212D+00 0.391D+00 0.821D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.208D+00 0.383D+00 0.824D+00
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.44D-04 MaxDP=2.33D-03 DE=-7.04D-03 OVMax= 1.75D-03
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -341.867476962943 Delta-E= -0.000061528394 Rises=F Damp=F
|
||
|
|
DIIS: error= 5.40D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -341.867476962943 IErMin= 4 ErrMin= 5.40D-04
|
||
|
|
ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 4.20D-05
|
||
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03
|
||
|
|
Coeff-Com: 0.349D-01-0.665D-01-0.368D+00 0.140D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.347D-01-0.661D-01-0.366D+00 0.140D+01
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.19D-04 MaxDP=1.07D-03 DE=-6.15D-05 OVMax= 1.50D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -341.867485042651 Delta-E= -0.000008079708 Rises=F Damp=F
|
||
|
|
DIIS: error= 5.16D-05 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -341.867485042651 IErMin= 5 ErrMin= 5.16D-05
|
||
|
|
ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.64D-06
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01
|
||
|
|
Coeff: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.43D-05 MaxDP=9.34D-05 DE=-8.08D-06 OVMax= 2.34D-04
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -341.867485173636 Delta-E= -0.000000130985 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.02D-05 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -341.867485173636 IErMin= 6 ErrMin= 1.02D-05
|
||
|
|
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 4.74D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01
|
||
|
|
Coeff: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.11D-06 MaxDP=2.82D-05 DE=-1.31D-07 OVMax= 5.88D-05
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -341.867485181249 Delta-E= -0.000000007613 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.27D-06 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -341.867485181249 IErMin= 7 ErrMin= 2.27D-06
|
||
|
|
ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-11 BMatP= 2.20D-09
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00
|
||
|
|
Coeff-Com: 0.122D+01
|
||
|
|
Coeff: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00
|
||
|
|
Coeff: 0.122D+01
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.45D-07 MaxDP=5.46D-06 DE=-7.61D-09 OVMax= 1.20D-05
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -341.867485181548 Delta-E= -0.000000000299 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.80D-07 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -341.867485181548 IErMin= 8 ErrMin= 2.80D-07
|
||
|
|
ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 9.27D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01
|
||
|
|
Coeff-Com: 0.380D-01 0.101D+01
|
||
|
|
Coeff: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01
|
||
|
|
Coeff: 0.380D-01 0.101D+01
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.68D-07 MaxDP=1.79D-06 DE=-2.99D-10 OVMax= 1.62D-06
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -341.867485181557 Delta-E= -0.000000000009 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.25D-07 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -341.867485181557 IErMin= 9 ErrMin= 1.25D-07
|
||
|
|
ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.33D-12
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01
|
||
|
|
Coeff-Com: -0.545D-01-0.142D+00 0.118D+01
|
||
|
|
Coeff: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01
|
||
|
|
Coeff: -0.545D-01-0.142D+00 0.118D+01
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.97D-08 MaxDP=3.86D-07 DE=-8.64D-12 OVMax= 3.68D-07
|
||
|
|
|
||
|
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
|
E= -341.867485181558 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.18D-08 at cycle 10 NSaved= 10.
|
||
|
|
NSaved=10 IEnMin=10 EnMin= -341.867485181558 IErMin=10 ErrMin= 1.18D-08
|
||
|
|
ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 1.54D-13
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02
|
||
|
|
Coeff-Com: 0.164D-01 0.284D-01-0.399D+00 0.136D+01
|
||
|
|
Coeff: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02
|
||
|
|
Coeff: 0.164D-01 0.284D-01-0.399D+00 0.136D+01
|
||
|
|
Gap= 0.272 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.31D-09 MaxDP=7.36D-08 DE=-7.39D-13 OVMax= 8.34D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -341.867485182 A.U. after 10 cycles
|
||
|
|
NFock= 10 Conv=0.83D-08 -V/T= 2.0002
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 3.418022874700D+02 PE=-8.371701757003D+02 EE= 1.421161571606D+02
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
|
Leave Link 502 at Tue Mar 26 00:04:31 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
Largest valence mixing into a core orbital is 3.44D-04
|
||
|
|
Largest core mixing into a valence orbital is 1.56D-04
|
||
|
|
Largest valence mixing into a core orbital is 3.69D-04
|
||
|
|
Largest core mixing into a valence orbital is 1.64D-04
|
||
|
|
Range of M.O.s used for correlation: 6 28
|
||
|
|
NBasis= 28 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
||
|
|
NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20
|
||
|
|
Singles contribution to E2= -0.2645291902D-02
|
||
|
|
Leave Link 801 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 4 MOrb= 4 LenV= 33363294
|
||
|
|
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
|
||
|
|
LTotAB= 6396 MaxLAS= 31740 LenRXY= 0
|
||
|
|
NonZer= 16992 LenScr= 720896 LnRSAI= 31740
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1485226
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
ModeAB= 4 MOrb= 3 LenV= 33363294
|
||
|
|
LASXX= 4256 LTotXX= 4256 LenRXX= 7792
|
||
|
|
LTotAB= 3536 MaxLAS= 23805 LenRXY= 0
|
||
|
|
NonZer= 12048 LenScr= 720896 LnRSAI= 23805
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1473389
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
|
(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 = 0.6671800145D-02 E2= -0.1368907036D-01
|
||
|
|
alpha-beta T2 = 0.4111347322D-01 E2= -0.9059610921D-01
|
||
|
|
beta-beta T2 = 0.2625862864D-02 E2= -0.5576374146D-02
|
||
|
|
ANorm= 0.1025966023D+01
|
||
|
|
E2 = -0.1125068456D+00 EUMP2 = -0.34197999202718D+03
|
||
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
|
E(PUHF)= -0.34186748518D+03 E(PMP2)= -0.34197999203D+03
|
||
|
|
Leave Link 804 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 33554432.
|
||
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
||
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
|
Using original routines for 1st iteration, S=T.
|
||
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543.
|
||
|
|
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= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
MP4(R+Q)= 0.24012354D-01
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 2.3851343D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1101131151
|
||
|
|
E3= -0.21576643D-01 EROMP3= -0.34200156867D+03
|
||
|
|
E4(SDQ)= -0.35143220D-02 ROMP4(SDQ)= -0.34200508299D+03
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.11005888 E(Corr)= -341.97754406
|
||
|
|
NORM(A)= 0.10247347D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.9780910D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1142516259
|
||
|
|
DE(Corr)= -0.13121289 E(CORR)= -341.99869807 Delta=-2.12D-02
|
||
|
|
NORM(A)= 0.10266957D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.6982839D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1207728907
|
||
|
|
DE(Corr)= -0.13216256 E(CORR)= -341.99964774 Delta=-9.50D-04
|
||
|
|
NORM(A)= 0.10302130D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.2397071D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1368185510
|
||
|
|
DE(Corr)= -0.13383755 E(CORR)= -342.00132273 Delta=-1.67D-03
|
||
|
|
NORM(A)= 0.10404577D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.0565329D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1406683599
|
||
|
|
DE(Corr)= -0.13783887 E(CORR)= -342.00532405 Delta=-4.00D-03
|
||
|
|
NORM(A)= 0.10432792D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.7724132D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1381390668
|
||
|
|
DE(Corr)= -0.13877032 E(CORR)= -342.00625550 Delta=-9.31D-04
|
||
|
|
NORM(A)= 0.10414529D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 4.7982375D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1381874764
|
||
|
|
DE(Corr)= -0.13816298 E(CORR)= -342.00564816 Delta= 6.07D-04
|
||
|
|
NORM(A)= 0.10414963D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.8045865D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1381736558
|
||
|
|
DE(Corr)= -0.13817661 E(CORR)= -342.00566179 Delta=-1.36D-05
|
||
|
|
NORM(A)= 0.10414846D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 4.7390384D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1381722522
|
||
|
|
DE(Corr)= -0.13817277 E(CORR)= -342.00565795 Delta= 3.84D-06
|
||
|
|
NORM(A)= 0.10414829D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.5845009D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1381723178
|
||
|
|
DE(Corr)= -0.13817229 E(CORR)= -342.00565747 Delta= 4.83D-07
|
||
|
|
NORM(A)= 0.10414829D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 4.7467778D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1381723836
|
||
|
|
DE(Corr)= -0.13817234 E(CORR)= -342.00565753 Delta=-5.84D-08
|
||
|
|
NORM(A)= 0.10414830D+01
|
||
|
|
CI/CC converged in 11 iterations to DelEn=-5.84D-08 Conv= 1.00D-07 ErrA1= 4.75D-06 Conv= 1.00D-05
|
||
|
|
Largest amplitude= 6.49D-02
|
||
|
|
Time for triples= 2.98 seconds.
|
||
|
|
T4(CCSD)= -0.29095476D-02
|
||
|
|
T5(CCSD)= 0.14274902D-04
|
||
|
|
CCSD(T)= -0.34200855280D+03
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 5.4
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Population analysis using the SCF density.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Orbital symmetries:
|
||
|
|
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
||
|
|
Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2)
|
||
|
|
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
|
||
|
|
The electronic state is 2-B1.
|
||
|
|
Alpha occ. eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303
|
||
|
|
Alpha occ. eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452
|
||
|
|
Alpha virt. eigenvalues -- 0.16422 0.17334 0.45202 0.47215 0.57838
|
||
|
|
Alpha virt. eigenvalues -- 0.58145 0.62377 0.63043 0.63118 0.71631
|
||
|
|
Alpha virt. eigenvalues -- 0.76207 0.98676 1.15604 1.59796 1.62759
|
||
|
|
Alpha virt. eigenvalues -- 1.72270 1.81373 2.25940 2.28670
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
|
Eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303
|
||
|
|
1 1 P 1S 1.00107 -0.27022 0.00000 -0.00201 0.00000
|
||
|
|
2 2S -0.00386 1.03427 0.00000 0.00743 0.00000
|
||
|
|
3 3S 0.00072 0.03374 0.00000 -0.00191 0.00000
|
||
|
|
4 4S -0.00051 -0.01558 0.00000 0.00188 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99433
|
||
|
|
6 5PY 0.00000 0.00000 0.99435 0.00000 0.00000
|
||
|
|
7 5PZ -0.00006 -0.00651 0.00000 0.99465 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01810
|
||
|
|
9 6PY 0.00000 0.00000 0.01808 0.00000 0.00000
|
||
|
|
10 6PZ -0.00004 -0.00230 0.00000 0.01697 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00191
|
||
|
|
12 7PY 0.00000 0.00000 -0.00247 0.00000 0.00000
|
||
|
|
13 7PZ 0.00009 0.00319 0.00000 -0.00244 0.00000
|
||
|
|
14 8D 0 0.00000 0.00005 0.00000 -0.00044 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035
|
||
|
|
16 8D-1 0.00000 0.00000 -0.00077 0.00000 0.00000
|
||
|
|
17 8D+2 -0.00002 -0.00018 0.00000 0.00002 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.00005 -0.00069 -0.00008 -0.00025 0.00000
|
||
|
|
20 2S 0.00011 0.00340 0.00062 -0.00080 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
|
22 3PY 0.00004 0.00051 -0.00007 0.00006 0.00000
|
||
|
|
23 3PZ -0.00004 -0.00053 0.00002 -0.00026 0.00000
|
||
|
|
24 3 H 1S -0.00005 -0.00069 0.00008 -0.00025 0.00000
|
||
|
|
25 2S 0.00011 0.00340 -0.00062 -0.00080 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
|
27 3PY -0.00004 -0.00051 -0.00007 -0.00006 0.00000
|
||
|
|
28 3PZ -0.00004 -0.00053 -0.00002 -0.00026 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (B2)--V
|
||
|
|
Eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 0.16422
|
||
|
|
1 1 P 1S 0.06292 0.00000 0.03235 0.00000 0.00000
|
||
|
|
2 2S -0.24090 0.00000 -0.13277 0.00000 0.00000
|
||
|
|
3 3S 0.43234 0.00000 0.22621 0.00000 0.00000
|
||
|
|
4 4S 0.35968 0.00000 0.42805 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 -0.23632 0.00000
|
||
|
|
6 5PY 0.00000 -0.17175 0.00000 0.00000 -0.13372
|
||
|
|
7 5PZ 0.05021 0.00000 -0.18872 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.54003 0.00000
|
||
|
|
9 6PY 0.00000 0.36638 0.00000 0.00000 0.25415
|
||
|
|
10 6PZ -0.09041 0.00000 0.41293 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.58489 0.00000
|
||
|
|
12 7PY 0.00000 0.20840 0.00000 0.00000 1.26293
|
||
|
|
13 7PZ -0.02967 0.00000 0.34881 0.00000 0.00000
|
||
|
|
14 8D 0 0.01036 0.00000 -0.03036 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.02139 0.00000
|
||
|
|
16 8D-1 0.00000 -0.09808 0.00000 0.00000 0.10021
|
||
|
|
17 8D+2 -0.01704 0.00000 0.03532 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.20777 0.31241 -0.19569 0.00000 -0.17501
|
||
|
|
20 2S 0.04721 0.17755 -0.12521 0.00000 -1.06122
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.01300 0.00000
|
||
|
|
22 3PY -0.01713 -0.00854 0.01080 0.00000 0.00960
|
||
|
|
23 3PZ 0.01555 0.01626 -0.00119 0.00000 0.00044
|
||
|
|
24 3 H 1S 0.20777 -0.31241 -0.19569 0.00000 0.17501
|
||
|
|
25 2S 0.04721 -0.17755 -0.12521 0.00000 1.06122
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.01300 0.00000
|
||
|
|
27 3PY 0.01713 -0.00854 -0.01080 0.00000 0.00960
|
||
|
|
28 3PZ 0.01555 -0.01626 -0.00119 0.00000 -0.00044
|
||
|
|
11 12 13 14 15
|
||
|
|
(A1)--V (B2)--V (A1)--V (A1)--V (B1)--V
|
||
|
|
Eigenvalues -- 0.17334 0.45202 0.47215 0.57838 0.58145
|
||
|
|
1 1 P 1S 0.02808 0.00000 0.01324 -0.07023 0.00000
|
||
|
|
2 2S -0.16540 0.00000 0.09819 -0.15566 0.00000
|
||
|
|
3 3S 0.12047 0.00000 0.38173 -1.35971 0.00000
|
||
|
|
4 4S 1.64080 0.00000 -0.47134 1.73178 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.30167
|
||
|
|
6 5PY 0.00000 0.12685 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.09828 0.00000 0.06028 0.21681 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 1.26265
|
||
|
|
9 6PY 0.00000 -0.55752 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.19208 0.00000 -0.34680 -0.87515 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -1.18563
|
||
|
|
12 7PY 0.00000 0.24122 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ -1.20355 0.00000 0.65831 0.57023 0.00000
|
||
|
|
14 8D 0 -0.00162 0.00000 0.18826 0.01684 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.09046
|
||
|
|
16 8D-1 0.00000 0.39080 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.03956 0.00000 -0.50096 0.19903 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.06695 -0.45648 0.51440 0.00042 0.00000
|
||
|
|
20 2S -1.35583 0.97568 -0.29052 -0.28536 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.03165
|
||
|
|
22 3PY 0.00508 -0.00422 0.01910 -0.02359 0.00000
|
||
|
|
23 3PZ -0.00584 0.01151 0.00981 -0.01629 0.00000
|
||
|
|
24 3 H 1S -0.06695 0.45648 0.51440 0.00042 0.00000
|
||
|
|
25 2S -1.35583 -0.97568 -0.29052 -0.28536 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.03165
|
||
|
|
27 3PY -0.00508 -0.00422 -0.01910 0.02359 0.00000
|
||
|
|
28 3PZ -0.00584 -0.01151 0.00981 -0.01629 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
||
|
|
Eigenvalues -- 0.62377 0.63043 0.63118 0.71631 0.76207
|
||
|
|
1 1 P 1S 0.01268 0.00000 0.00000 0.00000 -0.07925
|
||
|
|
2 2S 0.03449 0.00000 0.00000 0.00000 -0.26220
|
||
|
|
3 3S 0.25702 0.00000 0.00000 0.00000 -1.67974
|
||
|
|
4 4S -0.38527 0.00000 0.00000 0.00000 3.34434
|
||
|
|
5 5PX 0.00000 0.00000 -0.04214 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.27794 0.00000
|
||
|
|
7 5PZ -0.02026 0.00000 0.00000 0.00000 -0.21016
|
||
|
|
8 6PX 0.00000 0.00000 0.15825 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 -1.15648 0.00000
|
||
|
|
10 6PZ 0.05942 0.00000 0.00000 0.00000 0.89268
|
||
|
|
11 7PX 0.00000 0.00000 -0.08161 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 1.76420 0.00000
|
||
|
|
13 7PZ 0.08976 0.00000 0.00000 0.00000 -1.70840
|
||
|
|
14 8D 0 0.84529 0.00000 0.00000 0.00000 0.16023
|
||
|
|
15 8D+1 0.00000 0.00000 0.95080 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.51489 0.00000
|
||
|
|
17 8D+2 0.32629 0.00000 0.00000 0.00000 -0.21402
|
||
|
|
18 8D-2 0.00000 0.94899 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00047 0.00000 0.00000 0.26296 0.32137
|
||
|
|
20 2S 0.10145 0.00000 0.00000 -1.22789 -1.51911
|
||
|
|
21 3PX 0.00000 0.09476 -0.08387 0.00000 0.00000
|
||
|
|
22 3PY -0.08228 0.00000 0.00000 0.05627 0.09879
|
||
|
|
23 3PZ -0.08513 0.00000 0.00000 -0.08979 -0.07645
|
||
|
|
24 3 H 1S 0.00047 0.00000 0.00000 -0.26296 0.32137
|
||
|
|
25 2S 0.10145 0.00000 0.00000 1.22789 -1.51911
|
||
|
|
26 3PX 0.00000 -0.09476 -0.08387 0.00000 0.00000
|
||
|
|
27 3PY 0.08228 0.00000 0.00000 0.05627 -0.09879
|
||
|
|
28 3PZ -0.08513 0.00000 0.00000 0.08979 -0.07645
|
||
|
|
21 22 23 24 25
|
||
|
|
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
|
||
|
|
Eigenvalues -- 0.98676 1.15604 1.59796 1.62759 1.72270
|
||
|
|
1 1 P 1S -0.01871 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 2S -0.18741 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 3S -0.62470 0.00000 0.00000 0.00000 0.00000
|
||
|
|
4 4S 1.36082 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03576
|
||
|
|
6 5PY 0.00000 0.05955 0.01388 0.00000 0.00000
|
||
|
|
7 5PZ 0.04226 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.08734
|
||
|
|
9 6PY 0.00000 -0.17419 0.02841 0.00000 0.00000
|
||
|
|
10 6PZ -0.06224 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.24306
|
||
|
|
12 7PY 0.00000 -0.16350 -0.24432 0.00000 0.00000
|
||
|
|
13 7PZ -0.69582 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 8D 0 0.33240 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.45177
|
||
|
|
16 8D-1 0.00000 1.01257 0.07853 0.00000 0.00000
|
||
|
|
17 8D+2 -0.85909 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.46318 0.00000
|
||
|
|
19 2 H 1S -0.80732 0.88396 0.17348 0.00000 0.00000
|
||
|
|
20 2S -0.12895 -0.41745 -0.09646 0.00000 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.74231 0.76951
|
||
|
|
22 3PY -0.06861 -0.02303 0.60013 0.00000 0.00000
|
||
|
|
23 3PZ -0.01506 -0.14079 0.40844 0.00000 0.00000
|
||
|
|
24 3 H 1S -0.80732 -0.88396 -0.17348 0.00000 0.00000
|
||
|
|
25 2S -0.12895 0.41745 0.09646 0.00000 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 -0.74231 0.76951
|
||
|
|
27 3PY 0.06861 -0.02303 0.60013 0.00000 0.00000
|
||
|
|
28 3PZ -0.01506 0.14079 -0.40844 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
(A1)--V (A1)--V (B2)--V
|
||
|
|
Eigenvalues -- 1.81373 2.25940 2.28670
|
||
|
|
1 1 P 1S -0.01248 0.02999 0.00000
|
||
|
|
2 2S -0.03188 -0.13540 0.00000
|
||
|
|
3 3S -0.26621 0.30766 0.00000
|
||
|
|
4 4S 0.27521 1.19157 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.18064
|
||
|
|
7 5PZ -0.00408 0.16070 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 -0.90400
|
||
|
|
10 6PZ 0.11867 -0.80060 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 -0.52166
|
||
|
|
13 7PZ -0.36474 -0.50085 0.00000
|
||
|
|
14 8D 0 0.55774 0.39887 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 1.10463
|
||
|
|
17 8D+2 0.29272 -0.42757 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.09884 -0.44603 0.56734
|
||
|
|
20 2S -0.03115 -0.58124 0.56284
|
||
|
|
21 3PX 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.39439 0.84542 -0.65068
|
||
|
|
23 3PZ 0.68654 -0.52303 0.83720
|
||
|
|
24 3 H 1S -0.09884 -0.44603 -0.56734
|
||
|
|
25 2S -0.03115 -0.58124 -0.56284
|
||
|
|
26 3PX 0.00000 0.00000 0.00000
|
||
|
|
27 3PY -0.39439 -0.84542 -0.65068
|
||
|
|
28 3PZ 0.68654 -0.52303 -0.83720
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 P 1S 1.08016
|
||
|
|
2 2S -0.30281 1.14544
|
||
|
|
3 3S 0.02613 -0.09930 0.23923
|
||
|
|
4 4S 0.04017 -0.15957 0.25180 0.31284
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.04454
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.10962
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14012
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000
|
||
|
|
14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00471
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000
|
||
|
|
20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317
|
||
|
|
22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000
|
||
|
|
23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000
|
||
|
|
24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000
|
||
|
|
25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317
|
||
|
|
27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000
|
||
|
|
28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 1.01824
|
||
|
|
7 5PZ 0.00000 1.02751
|
||
|
|
8 6PX 0.00000 0.00000 0.29196
|
||
|
|
9 6PY -0.04495 0.00000 0.00000 0.13456
|
||
|
|
10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898
|
||
|
|
11 7PX 0.00000 0.00000 0.31583 0.00000 0.00000
|
||
|
|
12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000
|
||
|
|
13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666
|
||
|
|
14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348
|
||
|
|
15 8D+1 0.00000 0.00000 -0.01156 0.00000 0.00000
|
||
|
|
16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000
|
||
|
|
17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959
|
||
|
|
20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599
|
||
|
|
21 3PX 0.00000 0.00000 0.00702 0.00000 0.00000
|
||
|
|
22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601
|
||
|
|
23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190
|
||
|
|
24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959
|
||
|
|
25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599
|
||
|
|
26 3PX 0.00000 0.00000 0.00702 0.00000 0.00000
|
||
|
|
27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601
|
||
|
|
28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.34210
|
||
|
|
12 7PY 0.00000 0.04344
|
||
|
|
13 7PZ 0.00000 0.00000 0.12256
|
||
|
|
14 8D 0 0.00000 0.00000 -0.01090 0.00103
|
||
|
|
15 8D+1 -0.01251 0.00000 0.00000 0.00000 0.00046
|
||
|
|
16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000
|
||
|
|
20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000
|
||
|
|
21 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028
|
||
|
|
22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000
|
||
|
|
23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000
|
||
|
|
24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000
|
||
|
|
25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000
|
||
|
|
26 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028
|
||
|
|
27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000
|
||
|
|
28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00962
|
||
|
|
17 8D+2 0.00000 0.00154
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.03064 -0.01045 0.00000 0.17906
|
||
|
|
20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368
|
||
|
|
23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377
|
||
|
|
24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116
|
||
|
|
25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064
|
||
|
|
28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201
|
||
|
|
21 22 23 24 25
|
||
|
|
21 3PX 0.00017
|
||
|
|
22 3PY 0.00000 0.00048
|
||
|
|
23 3PZ 0.00000 -0.00042 0.00051
|
||
|
|
24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906
|
||
|
|
25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944
|
||
|
|
26 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368
|
||
|
|
28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377
|
||
|
|
26 27 28
|
||
|
|
26 3PX 0.00017
|
||
|
|
27 3PY 0.00000 0.00048
|
||
|
|
28 3PZ 0.00000 0.00042 0.00051
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 P 1S 1.08016
|
||
|
|
2 2S -0.30281 1.14544
|
||
|
|
3 3S 0.02613 -0.09930 0.23923
|
||
|
|
4 4S 0.04017 -0.15957 0.25180 0.31284
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98870
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01800
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00190
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000
|
||
|
|
14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000
|
||
|
|
20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
|
22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000
|
||
|
|
23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000
|
||
|
|
24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000
|
||
|
|
25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
|
27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000
|
||
|
|
28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 1.01824
|
||
|
|
7 5PZ 0.00000 1.02751
|
||
|
|
8 6PX 0.00000 0.00000 0.00033
|
||
|
|
9 6PY -0.04495 0.00000 0.00000 0.13456
|
||
|
|
10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898
|
||
|
|
11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
|
12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000
|
||
|
|
13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666
|
||
|
|
14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348
|
||
|
|
15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
|
16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000
|
||
|
|
17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959
|
||
|
|
20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601
|
||
|
|
23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190
|
||
|
|
24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959
|
||
|
|
25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601
|
||
|
|
28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.00000
|
||
|
|
12 7PY 0.00000 0.04344
|
||
|
|
13 7PZ 0.00000 0.00000 0.12256
|
||
|
|
14 8D 0 0.00000 0.00000 -0.01090 0.00103
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000
|
||
|
|
20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000
|
||
|
|
23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000
|
||
|
|
24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000
|
||
|
|
25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000
|
||
|
|
28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00962
|
||
|
|
17 8D+2 0.00000 0.00154
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.03064 -0.01045 0.00000 0.17906
|
||
|
|
20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368
|
||
|
|
23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377
|
||
|
|
24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116
|
||
|
|
25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064
|
||
|
|
28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201
|
||
|
|
21 22 23 24 25
|
||
|
|
21 3PX 0.00000
|
||
|
|
22 3PY 0.00000 0.00048
|
||
|
|
23 3PZ 0.00000 -0.00042 0.00051
|
||
|
|
24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906
|
||
|
|
25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368
|
||
|
|
28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377
|
||
|
|
26 27 28
|
||
|
|
26 3PX 0.00000
|
||
|
|
27 3PY 0.00000 0.00048
|
||
|
|
28 3PZ 0.00000 0.00042 0.00051
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 P 1S 2.16032
|
||
|
|
2 2S -0.16145 2.29088
|
||
|
|
3 3S -0.00200 -0.03520 0.47846
|
||
|
|
4 4S 0.00321 -0.09045 0.42832 0.62568
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.03324
|
||
|
|
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 -0.02891
|
||
|
|
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 -0.01266
|
||
|
|
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 2 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000
|
||
|
|
20 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
|
22 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000
|
||
|
|
23 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000
|
||
|
|
24 3 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000
|
||
|
|
25 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
|
27 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000
|
||
|
|
28 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 2.03648
|
||
|
|
7 5PZ 0.00000 2.05501
|
||
|
|
8 6PX 0.00000 0.00000 0.29229
|
||
|
|
9 6PY -0.02836 0.00000 0.00000 0.26912
|
||
|
|
10 6PZ 0.00000 -0.04137 0.00000 0.00000 0.35795
|
||
|
|
11 7PX 0.00000 0.00000 0.20247 0.00000 0.00000
|
||
|
|
12 7PY -0.00682 0.00000 0.00000 0.09785 0.00000
|
||
|
|
13 7PZ 0.00000 -0.01243 0.00000 0.00000 0.18807
|
||
|
|
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 2 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875
|
||
|
|
20 2S -0.00160 -0.00131 0.00000 0.02909 0.02435
|
||
|
|
21 3PX 0.00000 0.00000 0.00095 0.00000 0.00000
|
||
|
|
22 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305
|
||
|
|
23 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042
|
||
|
|
24 3 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875
|
||
|
|
25 2S -0.00160 -0.00131 0.00000 0.02909 0.02435
|
||
|
|
26 3PX 0.00000 0.00000 0.00095 0.00000 0.00000
|
||
|
|
27 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305
|
||
|
|
28 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.34211
|
||
|
|
12 7PY 0.00000 0.08688
|
||
|
|
13 7PZ 0.00000 0.00000 0.24512
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00206
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
|
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 2 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000
|
||
|
|
20 2S 0.00000 0.03226 0.03821 0.00031 0.00000
|
||
|
|
21 3PX 0.00146 0.00000 0.00000 0.00000 0.00006
|
||
|
|
22 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000
|
||
|
|
23 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000
|
||
|
|
24 3 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000
|
||
|
|
25 2S 0.00000 0.03226 0.03821 0.00031 0.00000
|
||
|
|
26 3PX 0.00146 0.00000 0.00000 0.00000 0.00006
|
||
|
|
27 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000
|
||
|
|
28 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.01924
|
||
|
|
17 8D+2 0.00000 0.00308
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.02187 0.00383 0.00000 0.35812
|
||
|
|
20 2S 0.00470 0.00073 0.00000 0.12297 0.09889
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00031 -0.00002 0.00000 0.00000 0.00000
|
||
|
|
23 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000
|
||
|
|
24 3 H 1S 0.02187 0.00383 0.00000 -0.00081 -0.00673
|
||
|
|
25 2S 0.00470 0.00073 0.00000 -0.00673 -0.01094
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00031 -0.00002 0.00000 0.00019 0.00015
|
||
|
|
28 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 3PX 0.00017
|
||
|
|
22 3PY 0.00000 0.00097
|
||
|
|
23 3PZ 0.00000 0.00000 0.00102
|
||
|
|
24 3 H 1S 0.00000 0.00019 0.00000 0.35812
|
||
|
|
25 2S 0.00000 0.00015 0.00000 0.12297 0.09889
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
|
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
26 3PX 0.00017
|
||
|
|
27 3PY 0.00000 0.00097
|
||
|
|
28 3PZ 0.00000 0.00000 0.00102
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 P 1S 2.00007 1.00004 1.00004 0.00000
|
||
|
|
2 2S 2.00366 1.00183 1.00183 0.00000
|
||
|
|
3 3S 0.90789 0.45394 0.45394 0.00000
|
||
|
|
4 4S 0.86412 0.43206 0.43206 0.00000
|
||
|
|
5 5PX 1.99162 0.99741 0.99421 0.00321
|
||
|
|
6 5PY 1.99235 0.99618 0.99618 0.00000
|
||
|
|
7 5PZ 1.99367 0.99683 0.99683 0.00000
|
||
|
|
8 6PX 0.46775 0.46177 0.00598 0.45578
|
||
|
|
9 6PY 0.51961 0.25980 0.25980 0.00000
|
||
|
|
10 6PZ 0.65779 0.32890 0.32890 0.00000
|
||
|
|
11 7PX 0.53483 0.53502 -0.00019 0.53521
|
||
|
|
12 7PY 0.33820 0.16910 0.16910 0.00000
|
||
|
|
13 7PZ 0.60413 0.30206 0.30206 0.00000
|
||
|
|
14 8D 0 0.00610 0.00305 0.00305 0.00000
|
||
|
|
15 8D+1 0.00058 0.00058 0.00000 0.00058
|
||
|
|
16 8D-1 0.07409 0.03704 0.03704 0.00000
|
||
|
|
17 8D+2 0.01240 0.00620 0.00620 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.71622 0.35811 0.35811 0.00000
|
||
|
|
20 2S 0.27908 0.13954 0.13954 0.00000
|
||
|
|
21 3PX 0.00261 0.00261 0.00000 0.00261
|
||
|
|
22 3PY 0.00855 0.00427 0.00427 0.00000
|
||
|
|
23 3PZ 0.00911 0.00455 0.00455 0.00000
|
||
|
|
24 3 H 1S 0.71622 0.35811 0.35811 0.00000
|
||
|
|
25 2S 0.27908 0.13954 0.13954 0.00000
|
||
|
|
26 3PX 0.00261 0.00261 0.00000 0.00261
|
||
|
|
27 3PY 0.00855 0.00427 0.00427 0.00000
|
||
|
|
28 3PZ 0.00911 0.00455 0.00455 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2 3
|
||
|
|
1 P 14.298911 0.334972 0.334972
|
||
|
|
2 H 0.334972 0.705097 -0.024496
|
||
|
|
3 H 0.334972 -0.024496 0.705097
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2 3
|
||
|
|
1 P 0.989900 0.002440 0.002440
|
||
|
|
2 H 0.002440 0.000169 0.000001
|
||
|
|
3 H 0.002440 0.000001 0.000169
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 P 0.031146 0.994780
|
||
|
|
2 H -0.015573 0.002610
|
||
|
|
3 H -0.015573 0.002610
|
||
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 P 0.000000 1.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 46.9777
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= -0.7204 Tot= 0.7204
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -14.9587 YY= -14.1168 ZZ= -15.6701
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -0.0435 YY= 0.7984 ZZ= -0.7549
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2591 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= -0.3934 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= -0.0592 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -21.3415 YYYY= -30.4806 ZZZZ= -33.1434 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -8.8341 XXZZ= -9.2695 YYZZ= -9.8853
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 1.138424588818D+01 E-N=-8.371701758399D+02 KE= 3.418022874700D+02
|
||
|
|
Symmetry A1 KE= 2.793798623968D+02
|
||
|
|
Symmetry A2 KE= 1.136743577344D-34
|
||
|
|
Symmetry B1 KE= 3.085913571752D+01
|
||
|
|
Symmetry B2 KE= 3.156328935577D+01
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 (A1)--O -79.961959 106.214427
|
||
|
|
2 (A1)--O -7.503524 15.862815
|
||
|
|
3 (B2)--O -5.407525 14.771827
|
||
|
|
4 (A1)--O -5.394172 14.780631
|
||
|
|
5 (B1)--O -5.393031 14.771285
|
||
|
|
6 (A1)--O -0.851488 1.500112
|
||
|
|
7 (B2)--O -0.523244 1.009818
|
||
|
|
8 (A1)--O -0.432575 1.331946
|
||
|
|
9 (B1)--O -0.364518 1.316565
|
||
|
|
10 (B2)--V 0.164223 0.787964
|
||
|
|
11 (A1)--V 0.173342 0.842627
|
||
|
|
12 (B2)--V 0.452023 1.065752
|
||
|
|
13 (A1)--V 0.472149 1.071268
|
||
|
|
14 (A1)--V 0.578380 2.214506
|
||
|
|
15 (B1)--V 0.581449 2.309581
|
||
|
|
16 (A1)--V 0.623766 1.274326
|
||
|
|
17 (A2)--V 0.630428 1.277160
|
||
|
|
18 (B1)--V 0.631176 1.306437
|
||
|
|
19 (B2)--V 0.716314 2.345632
|
||
|
|
20 (A1)--V 0.762072 2.514832
|
||
|
|
21 (A1)--V 0.986762 1.760429
|
||
|
|
22 (B2)--V 1.156040 2.012938
|
||
|
|
23 (B2)--V 1.597964 1.990677
|
||
|
|
24 (A2)--V 1.627589 2.030853
|
||
|
|
25 (B1)--V 1.722704 2.139207
|
||
|
|
26 (A1)--V 1.813731 2.250927
|
||
|
|
27 (A1)--V 2.259396 3.436326
|
||
|
|
28 (B2)--V 2.286702 3.312300
|
||
|
|
Total kinetic energy from orbitals= 3.431188528131D+02
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 2.523917 -1.261984 -1.261933
|
||
|
|
2 Atom 0.005477 -0.001119 -0.004358
|
||
|
|
3 Atom 0.005477 -0.001119 -0.004358
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 -0.027105
|
||
|
|
3 Atom 0.000000 0.000000 0.027105
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa -1.2620 -272.820 -97.349 -91.003 0.0000 1.0000 0.0000
|
||
|
|
1 P(31) Bbb -1.2619 -272.810 -97.345 -90.999 0.0000 0.0000 1.0000
|
||
|
|
Bcc 2.5239 545.630 194.694 182.003 1.0000 0.0000 0.0000
|
||
|
|
|
||
|
|
Baa -0.0299 -15.949 -5.691 -5.320 0.0000 0.6857 0.7279
|
||
|
|
2 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000
|
||
|
|
Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 -0.6857
|
||
|
|
|
||
|
|
Baa -0.0299 -15.949 -5.691 -5.320 0.0000 -0.6857 0.7279
|
||
|
|
3 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000
|
||
|
|
Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 0.6857
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2P1(2)\LOOS\26-Mar-2019
|
||
|
|
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.4269
|
||
|
|
2167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64
|
||
|
|
L-G09RevD.01\State=2-B1\HF=-341.8674852\MP2=-341.979992\MP3=-342.00156
|
||
|
|
87\PUHF=-341.8674852\PMP2-0=-341.979992\MP4SDQ=-342.005083\CCSD=-342.0
|
||
|
|
056575\CCSD(T)=-342.0085528\RMSD=8.314e-09\PG=C02V [C2(P1),SGV(H2)]\\@
|
||
|
|
|
||
|
|
|
||
|
|
It is also a good rule not to put too much confidence in
|
||
|
|
experimental results until they have been confirmed by
|
||
|
|
Theory.
|
||
|
|
-- Sir Arthur Eddington
|
||
|
|
Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds.
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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Tue Mar 26 00:04:44 2019.
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