1453 lines
83 KiB
Plaintext
1453 lines
83 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=BeH.inp
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Output=BeH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98004.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98005.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Thu Apr 4 17:56:34 2019, MaxMem= 13421772800 cpu: 2.1
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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 = 2
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Be
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H 1 RBEH
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Variables:
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RBEH 1.34381
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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= 9 1
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AtmWgt= 9.0121825 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 5.2880000 0.0000000
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NMagM= -1.1779000 2.7928460
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AtZNuc= 4.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 17:56:34 2019, MaxMem= 13421772800 cpu: 1.1
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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 4 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.343807
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---------------------------------------------------------------------
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Stoichiometry BeH(2)
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Framework group C*V[C*(HBe)]
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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 4 0 0.000000 0.000000 0.268761
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2 1 0 0.000000 0.000000 -1.075046
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
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Leave Link 202 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 32 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
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0.2940000000D+04 0.6808458737D-03
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0.4412000000D+03 0.5242960077D-02
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0.1005000000D+03 0.2663953212D-01
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0.2843000000D+02 0.1001463950D+00
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0.9169000000D+01 0.2701437812D+00
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0.3196000000D+01 0.4529540905D+00
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0.1159000000D+01 0.2973339273D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813
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0.2940000000D+04 0.5041655189D-05
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0.1005000000D+03 0.1593778144D-03
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0.2843000000D+02 -0.1778962862D-02
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0.9169000000D+01 -0.7234511580D-02
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0.3196000000D+01 -0.7688272080D-01
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0.1159000000D+01 -0.1622588292D+00
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0.1811000000D+00 0.1094969306D+01
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813
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0.5890000000D-01 0.1000000000D+01
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Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813
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0.1829485000D-01 0.1000000000D+01
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Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813
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0.3619000000D+01 0.4556067900D-01
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0.7110000000D+00 0.2650676513D+00
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0.1951000000D+00 0.8035964108D+00
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Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813
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0.6018000000D-01 0.1000000000D+01
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Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813
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0.1218579000D-01 0.1000000000D+01
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Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813
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0.2380000000D+00 0.1000000000D+01
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Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813
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0.6418714000D-01 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -2.031542263251
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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 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.031542263251
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.031542263251
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.031542263251
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.031542263251
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0.1410000000D+00 0.1000000000D+01
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There are 18 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 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 16 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 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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32 basis functions, 54 primitive gaussians, 34 cartesian basis functions
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3 alpha electrons 2 beta electrons
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nuclear repulsion energy 1.5751579762 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 Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 1.0
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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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NBasis= 32 RedAO= T EigKep= 6.66D-03 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 3.5
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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 Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+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= -15.1084411276571
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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)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
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(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG)
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 4.8
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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=997226.
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IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617
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LenX= 13421670617 LenY= 13421669020
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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= 528 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= -15.1356181508686
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DIIS: error= 1.94D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -15.1356181508686 IErMin= 1 ErrMin= 1.94D-02
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ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02
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IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-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= 0.146 Goal= None Shift= 0.000
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GapD= 0.146 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=6.70D-03 MaxDP=6.84D-02 OVMax= 1.52D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -15.1413656413370 Delta-E= -0.005747490468 Rises=F Damp=T
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DIIS: error= 8.55D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -15.1413656413370 IErMin= 2 ErrMin= 8.55D-03
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ErrMax= 8.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 1.05D-02
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IDIUse=3 WtCom= 9.15D-01 WtEn= 8.55D-02
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Coeff-Com: -0.631D+00 0.163D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.577D+00 0.158D+01
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Gap= 0.091 Goal= None Shift= 0.000
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RMSDP=1.02D-02 MaxDP=1.36D-01 DE=-5.75D-03 OVMax= 1.84D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -15.1440020051834 Delta-E= -0.002636363846 Rises=F Damp=F
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DIIS: error= 8.40D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -15.1440020051834 IErMin= 3 ErrMin= 8.40D-03
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ErrMax= 8.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 2.39D-03
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IDIUse=3 WtCom= 9.16D-01 WtEn= 8.40D-02
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Coeff-Com: -0.522D+00 0.100D+01 0.519D+00
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Coeff-En: 0.000D+00 0.261D+00 0.739D+00
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Coeff: -0.478D+00 0.940D+00 0.538D+00
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Gap= 0.098 Goal= None Shift= 0.000
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RMSDP=8.39D-03 MaxDP=1.16D-01 DE=-2.64D-03 OVMax= 1.16D-01
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Cycle 4 Pass 1 IDiag 1:
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||
|
E= -15.1493305607688 Delta-E= -0.005328555585 Rises=F Damp=F
|
||
|
DIIS: error= 4.15D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -15.1493305607688 IErMin= 4 ErrMin= 4.15D-03
|
||
|
ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.46D-03
|
||
|
IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02
|
||
|
Coeff-Com: -0.376D+00 0.696D+00 0.210D+00 0.470D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.360D+00 0.667D+00 0.201D+00 0.492D+00
|
||
|
Gap= 0.098 Goal= None Shift= 0.000
|
||
|
RMSDP=1.17D-03 MaxDP=1.62D-02 DE=-5.33D-03 OVMax= 1.56D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -15.1496680297194 Delta-E= -0.000337468951 Rises=F Damp=F
|
||
|
DIIS: error= 2.88D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -15.1496680297194 IErMin= 5 ErrMin= 2.88D-03
|
||
|
ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 2.31D-04
|
||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02
|
||
|
Coeff-Com: -0.196D+00 0.367D+00-0.854D-02-0.419D+00 0.126D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.190D+00 0.356D+00-0.829D-02-0.407D+00 0.125D+01
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=1.66D-03 MaxDP=2.29D-02 DE=-3.37D-04 OVMax= 2.43D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -15.1500187775922 Delta-E= -0.000350747873 Rises=F Damp=F
|
||
|
DIIS: error= 1.51D-03 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -15.1500187775922 IErMin= 6 ErrMin= 1.51D-03
|
||
|
ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 1.30D-04
|
||
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
|
||
|
Coeff-Com: 0.348D-01-0.563D-01-0.103D+00-0.101D+01 0.923D+00 0.121D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.342D-01-0.554D-01-0.102D+00-0.992D+00 0.909D+00 0.121D+01
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=8.84D-04 MaxDP=8.95D-03 DE=-3.51D-04 OVMax= 2.90D-02
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -15.1501386509331 Delta-E= -0.000119873341 Rises=F Damp=F
|
||
|
DIIS: error= 4.20D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -15.1501386509331 IErMin= 7 ErrMin= 4.20D-04
|
||
|
ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 3.67D-05
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03
|
||
|
Coeff-Com: 0.510D-03-0.234D-02 0.286D-01-0.884D-01-0.163D-01 0.288D+00
|
||
|
Coeff-Com: 0.790D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.507D-03-0.233D-02 0.285D-01-0.880D-01-0.162D-01 0.287D+00
|
||
|
Coeff: 0.791D+00
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=4.12D-04 MaxDP=6.16D-03 DE=-1.20D-04 OVMax= 7.72D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -15.1501500626795 Delta-E= -0.000011411746 Rises=F Damp=F
|
||
|
DIIS: error= 2.80D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -15.1501500626795 IErMin= 8 ErrMin= 2.80D-05
|
||
|
ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.75D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01
|
||
|
Coeff-Com: 0.203D+00 0.776D+00
|
||
|
Coeff: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01
|
||
|
Coeff: 0.203D+00 0.776D+00
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=8.50D-05 MaxDP=1.11D-03 DE=-1.14D-05 OVMax= 6.32D-04
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -15.1501501832586 Delta-E= -0.000000120579 Rises=F Damp=F
|
||
|
DIIS: error= 6.22D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -15.1501501832586 IErMin= 9 ErrMin= 6.22D-06
|
||
|
ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-10 BMatP= 3.14D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02
|
||
|
Coeff-Com: 0.213D-01 0.203D+00 0.779D+00
|
||
|
Coeff: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02
|
||
|
Coeff: 0.213D-01 0.203D+00 0.779D+00
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=9.24D-06 MaxDP=2.04D-04 DE=-1.21D-07 OVMax= 1.87D-04
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -15.1501501866106 Delta-E= -0.000000003352 Rises=F Damp=F
|
||
|
DIIS: error= 3.04D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -15.1501501866106 IErMin=10 ErrMin= 3.04D-06
|
||
|
ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 9.98D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02
|
||
|
Coeff-Com: -0.666D-02-0.151D-01 0.378D-01 0.984D+00
|
||
|
Coeff: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02
|
||
|
Coeff: -0.666D-02-0.151D-01 0.378D-01 0.984D+00
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=3.64D-06 MaxDP=5.68D-05 DE=-3.35D-09 OVMax= 6.65D-05
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -15.1501501874220 Delta-E= -0.000000000811 Rises=F Damp=F
|
||
|
DIIS: error= 4.43D-07 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -15.1501501874220 IErMin=11 ErrMin= 4.43D-07
|
||
|
ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.93D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03
|
||
|
Coeff-Com: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01
|
||
|
Coeff: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03
|
||
|
Coeff: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=2.49D-07 MaxDP=3.73D-06 DE=-8.11D-10 OVMax= 5.51D-06
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -15.1501501874367 Delta-E= -0.000000000015 Rises=F Damp=F
|
||
|
DIIS: error= 1.31D-07 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -15.1501501874367 IErMin=12 ErrMin= 1.31D-07
|
||
|
ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 3.88D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04
|
||
|
Coeff-Com: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01
|
||
|
Coeff: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04
|
||
|
Coeff: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=1.49D-07 MaxDP=2.26D-06 DE=-1.47D-11 OVMax= 2.87D-06
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -15.1501501874378 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 3.37D-08 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -15.1501501874378 IErMin=13 ErrMin= 3.37D-08
|
||
|
ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 3.17D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04
|
||
|
Coeff-Com: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01
|
||
|
Coeff-Com: 0.109D+01
|
||
|
Coeff: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04
|
||
|
Coeff: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01
|
||
|
Coeff: 0.109D+01
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=3.23D-08 MaxDP=4.79D-07 DE=-1.14D-12 OVMax= 5.77D-07
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -15.1501501874379 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 3.05D-09 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -15.1501501874379 IErMin=14 ErrMin= 3.05D-09
|
||
|
ErrMax= 3.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-16 BMatP= 2.27D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05
|
||
|
Coeff-Com: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02
|
||
|
Coeff-Com: -0.815D-01 0.109D+01
|
||
|
Coeff: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05
|
||
|
Coeff: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02
|
||
|
Coeff: -0.815D-01 0.109D+01
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=1.72D-09 MaxDP=2.42D-08 DE=-6.75D-14 OVMax= 4.55D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -15.1501501874 A.U. after 14 cycles
|
||
|
NFock= 14 Conv=0.17D-08 -V/T= 2.0006
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.514107758498D+01 PE=-3.791723072720D+01 EE= 6.050844978558D+00
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 9.5
|
||
|
(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= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 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 2.65D-04
|
||
|
Largest core mixing into a valence orbital is 8.48D-05
|
||
|
Largest valence mixing into a core orbital is 2.90D-04
|
||
|
Largest core mixing into a valence orbital is 7.46D-05
|
||
|
Range of M.O.s used for correlation: 2 32
|
||
|
NBasis= 32 NAE= 3 NBE= 2 NFC= 1 NFV= 0
|
||
|
NROrb= 31 NOA= 2 NOB= 1 NVA= 29 NVB= 30
|
||
|
Singles contribution to E2= -0.1425333643D-03
|
||
|
Leave Link 801 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 3.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 13421587836
|
||
|
LASXX= 7618 LTotXX= 7618 LenRXX= 7618
|
||
|
LTotAB= 8839 MaxLAS= 36890 LenRXY= 36890
|
||
|
NonZer= 39680 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 765404
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 2.
|
||
|
(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= 1 LenV= 13421587836
|
||
|
LASXX= 3896 LTotXX= 3896 LenRXX= 18445
|
||
|
LTotAB= 3870 MaxLAS= 18445 LenRXY= 3870
|
||
|
NonZer= 19840 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 743211
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(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 = 0.8392159331D-03 E2= -0.1260017677D-02
|
||
|
alpha-beta T2 = 0.1322472452D-01 E2= -0.2722760910D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1007089767D+01
|
||
|
E2 = -0.2863016014D-01 EUMP2 = -0.15178780347581D+02
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.15150150187D+02 E(PMP2)= -0.15178780348D+02
|
||
|
Leave Link 804 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 2.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
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=963130.
|
||
|
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= 528 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= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
MP4(R+Q)= 0.79669999D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 3.5560245D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0282353518
|
||
|
E3= -0.75629522D-02 EROMP3= -0.15186343300D+02
|
||
|
E4(SDQ)= -0.21202769D-02 ROMP4(SDQ)= -0.15188463577D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.28229668E-01 E(Corr)= -15.178379856
|
||
|
NORM(A)= 0.10068541D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 6.2036432D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0288663711
|
||
|
DE(Corr)= -0.35691416E-01 E(CORR)= -15.185841603 Delta=-7.46D-03
|
||
|
NORM(A)= 0.10072009D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 5.8920106D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0306006895
|
||
|
DE(Corr)= -0.35883228E-01 E(CORR)= -15.186033416 Delta=-1.92D-04
|
||
|
NORM(A)= 0.10083130D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 4.9605645D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0062319833
|
||
|
DE(Corr)= -0.36469258E-01 E(CORR)= -15.186619445 Delta=-5.86D-04
|
||
|
NORM(A)= 0.10067691D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.7817136D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0384832155
|
||
|
DE(Corr)= -0.27721155E-01 E(CORR)= -15.177871342 Delta= 8.75D-03
|
||
|
NORM(A)= 0.10162819D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 5.6451810D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0395723111
|
||
|
DE(Corr)= -0.39258680E-01 E(CORR)= -15.189408868 Delta=-1.15D-02
|
||
|
NORM(A)= 0.10170710D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 5.2620261D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0395164257
|
||
|
DE(Corr)= -0.39559823E-01 E(CORR)= -15.189710010 Delta=-3.01D-04
|
||
|
NORM(A)= 0.10169517D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 2.7784147D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0395592052
|
||
|
DE(Corr)= -0.39535150E-01 E(CORR)= -15.189685337 Delta= 2.47D-05
|
||
|
NORM(A)= 0.10170391D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 8.0190902D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0395485902
|
||
|
DE(Corr)= -0.39554524E-01 E(CORR)= -15.189704711 Delta=-1.94D-05
|
||
|
NORM(A)= 0.10170168D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 3.2018083D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0395507134
|
||
|
DE(Corr)= -0.39549763E-01 E(CORR)= -15.189699951 Delta= 4.76D-06
|
||
|
NORM(A)= 0.10170210D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 9.3841775D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0395506887
|
||
|
DE(Corr)= -0.39550716E-01 E(CORR)= -15.189700903 Delta=-9.52D-07
|
||
|
NORM(A)= 0.10170208D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 3.1032093D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0395506951
|
||
|
DE(Corr)= -0.39550684E-01 E(CORR)= -15.189700871 Delta= 3.21D-08
|
||
|
NORM(A)= 0.10170208D+01
|
||
|
CI/CC converged in 12 iterations to DelEn= 3.21D-08 Conv= 1.00D-07 ErrA1= 3.10D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.32D-02
|
||
|
Time for triples= 65.12 seconds.
|
||
|
T4(CCSD)= -0.44244919D-03
|
||
|
T5(CCSD)= -0.44375243D-05
|
||
|
CCSD(T)= -0.15190147758D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 17:56:42 2019, MaxMem= 13421772800 cpu: 139.8
|
||
|
(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)
|
||
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG)
|
||
|
The electronic state is 2-SG.
|
||
|
Alpha occ. eigenvalues -- -4.71785 -0.48299 -0.31031
|
||
|
Alpha virt. eigenvalues -- 0.01887 0.01887 0.02848 0.04153 0.07141
|
||
|
Alpha virt. eigenvalues -- 0.07141 0.11105 0.17171 0.18757 0.18757
|
||
|
Alpha virt. eigenvalues -- 0.19363 0.19363 0.29559 0.34642 0.34642
|
||
|
Alpha virt. eigenvalues -- 0.36503 0.42908 0.51750 0.51750 0.68550
|
||
|
Alpha virt. eigenvalues -- 0.75129 0.75129 0.79653 0.79653 1.13664
|
||
|
Alpha virt. eigenvalues -- 1.32966 1.99335 1.99335 2.33433
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O V V
|
||
|
Eigenvalues -- -4.71785 -0.48299 -0.31031 0.01887 0.01887
|
||
|
1 1 Be 1S 0.99853 -0.12104 -0.12886 0.00000 0.00000
|
||
|
2 2S 0.01457 0.31112 0.36296 0.00000 0.00000
|
||
|
3 3S -0.00909 0.25784 0.45521 0.00000 0.00000
|
||
|
4 4S 0.00034 0.02520 0.00134 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.13264
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.13264 0.00000
|
||
|
7 5PZ 0.00110 -0.27028 0.43785 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09514
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.09514 0.00000
|
||
|
10 6PZ 0.00084 -0.10810 0.25026 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.91367
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.91367 0.00000
|
||
|
13 7PZ 0.00068 -0.01154 0.00137 0.00000 0.00000
|
||
|
14 8D 0 0.00003 0.04019 0.01801 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00346
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00346 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00061 0.02874 0.01237 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01587
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.01587 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00174 0.40588 -0.12180 0.00000 0.00000
|
||
|
25 2S 0.00137 0.10025 -0.07712 0.00000 0.00000
|
||
|
26 3S 0.00286 -0.07123 0.00040 0.00000 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00445
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00445 0.00000
|
||
|
29 4PZ 0.00132 0.02226 -0.00473 0.00000 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01091
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.01091 0.00000
|
||
|
32 5PZ -0.00054 -0.04498 0.01499 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.02848 0.04153 0.07141 0.07141 0.11105
|
||
|
1 1 Be 1S -0.01044 0.05362 0.00000 0.00000 0.02162
|
||
|
2 2S 0.01358 -0.01860 0.00000 0.00000 -0.08513
|
||
|
3 3S -0.47663 -0.60246 0.00000 0.00000 -2.64358
|
||
|
4 4S -1.93191 1.98990 0.00000 0.00000 -3.49905
|
||
|
5 5PX 0.00000 0.00000 0.29588 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.29588 0.00000
|
||
|
7 5PZ -0.01565 -0.04683 0.00000 0.00000 0.18688
|
||
|
8 6PX 0.00000 0.00000 0.93510 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.93510 0.00000
|
||
|
10 6PZ 0.34606 -0.40390 0.00000 0.00000 1.45643
|
||
|
11 7PX 0.00000 0.00000 -0.66804 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.66804 0.00000
|
||
|
13 7PZ 1.38660 0.30871 0.00000 0.00000 1.12100
|
||
|
14 8D 0 0.00248 0.00252 0.00000 0.00000 -0.04375
|
||
|
15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.00625 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.11955 0.05880 0.00000 0.00000 -0.34650
|
||
|
20 9D+1 0.00000 0.00000 -0.02971 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.02971 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.02632 0.00137 0.00000 0.00000 -0.08818
|
||
|
25 2S 0.27275 -0.11090 0.00000 0.00000 0.84746
|
||
|
26 3S 2.07796 -0.91055 0.00000 0.00000 6.09795
|
||
|
27 4PX 0.00000 0.00000 0.01518 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.01518 0.00000
|
||
|
29 4PZ 0.00158 -0.00409 0.00000 0.00000 -0.01398
|
||
|
30 5PX 0.00000 0.00000 -0.07296 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 -0.07296 0.00000
|
||
|
32 5PZ 0.05582 0.00226 0.00000 0.00000 0.27492
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.17171 0.18757 0.18757 0.19363 0.19363
|
||
|
1 1 Be 1S 0.01288 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.06338 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.29825 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.48478 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.01527 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.01527 0.00000 0.00000
|
||
|
7 5PZ 0.05324 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.17979 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.17979 0.00000 0.00000
|
||
|
10 6PZ 0.27711 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.02206 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.02206 0.00000 0.00000
|
||
|
13 7PZ -0.23980 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.02969 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.00604 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.00604 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.05867 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.05867
|
||
|
19 9D 0 0.97313 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 1.13814 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 1.13814 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 1.02774 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.02774
|
||
|
24 2 H 1S 0.13561 0.00000 0.00000 0.00000 0.00000
|
||
|
25 2S 0.09738 0.00000 0.00000 0.00000 0.00000
|
||
|
26 3S -0.43443 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4PX 0.00000 -0.02901 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 -0.02901 0.00000 0.00000
|
||
|
29 4PZ 0.00324 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00000 0.27245 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.27245 0.00000 0.00000
|
||
|
32 5PZ 0.13308 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.29559 0.34642 0.34642 0.36503 0.42908
|
||
|
1 1 Be 1S 0.00722 0.00000 0.00000 0.10322 -0.11098
|
||
|
2 2S -0.36259 0.00000 0.00000 -0.94858 -0.89496
|
||
|
3 3S -4.10260 0.00000 0.00000 4.21705 3.47344
|
||
|
4 4S -2.67881 0.00000 0.00000 0.82720 0.22485
|
||
|
5 5PX 0.00000 0.00000 -0.97615 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.97615 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.30693 0.00000 0.00000 -0.27203 -0.85352
|
||
|
8 6PX 0.00000 0.00000 1.41903 0.00000 0.00000
|
||
|
9 6PY 0.00000 1.41903 0.00000 0.00000 0.00000
|
||
|
10 6PZ 4.05530 0.00000 0.00000 -1.15752 -1.48339
|
||
|
11 7PX 0.00000 0.00000 -0.34501 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.34501 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.40996 0.00000 0.00000 -0.50460 -0.22199
|
||
|
14 8D 0 -0.09164 0.00000 0.00000 0.12177 -0.13938
|
||
|
15 8D+1 0.00000 0.00000 -0.08150 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.08150 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -1.43233 0.00000 0.00000 0.18100 1.25202
|
||
|
20 9D+1 0.00000 0.00000 -0.29337 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.29337 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.06869 0.00000 0.00000 0.02037 -0.10759
|
||
|
25 2S 3.55764 0.00000 0.00000 -1.43436 -2.71763
|
||
|
26 3S 4.80373 0.00000 0.00000 -3.09813 -1.25319
|
||
|
27 4PX 0.00000 0.00000 0.01237 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.01237 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.03579 0.00000 0.00000 0.00451 0.00094
|
||
|
30 5PX 0.00000 0.00000 -0.75656 0.00000 0.00000
|
||
|
31 5PY 0.00000 -0.75656 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.22691 0.00000 0.00000 -1.10748 0.58615
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.51750 0.51750 0.68550 0.75129 0.75129
|
||
|
1 1 Be 1S 0.00000 0.00000 0.05425 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.71776 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -2.16572 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.00732 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.82876 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.82876 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.07280 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.46099 0.00000 0.00000 0.00000
|
||
|
9 6PY -0.46099 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 1.55396 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.00115 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.00115 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.05068 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -1.01696 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.05509 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.05509 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 1.14946 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.14946
|
||
|
19 9D 0 0.00000 0.00000 -0.33086 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.86618 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.86618 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.51811 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.51811
|
||
|
24 2 H 1S 0.00000 0.00000 -0.35614 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 2.36840 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 0.40282 0.00000 0.00000
|
||
|
27 4PX 0.00000 -0.04111 0.00000 0.00000 0.00000
|
||
|
28 4PY -0.04111 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.10946 0.00000 0.00000
|
||
|
30 5PX 0.00000 1.73851 0.00000 0.00000 0.00000
|
||
|
31 5PY 1.73851 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 -0.65243 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.79653 0.79653 1.13664 1.32966 1.99335
|
||
|
1 1 Be 1S 0.00000 0.00000 -0.42749 -0.09487 0.00000
|
||
|
2 2S 0.00000 0.00000 -3.24638 0.00420 0.00000
|
||
|
3 3S 0.00000 0.00000 -4.43094 -2.71285 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.34262 -0.70744 0.00000
|
||
|
5 5PX 0.00000 -0.30414 0.00000 0.00000 -0.04833
|
||
|
6 5PY -0.30414 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 1.93669 -0.23410 0.00000
|
||
|
8 6PX 0.00000 -0.41293 0.00000 0.00000 0.36218
|
||
|
9 6PY -0.41293 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 2.74876 1.93240 0.00000
|
||
|
11 7PX 0.00000 0.04693 0.00000 0.00000 -0.04464
|
||
|
12 7PY 0.04693 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.28252 0.14235 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.57800 0.85317 0.00000
|
||
|
15 8D+1 0.00000 1.28007 0.00000 0.00000 0.28379
|
||
|
16 8D-1 1.28007 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.52860 -0.94543 0.00000
|
||
|
20 9D+1 0.00000 -0.10007 0.00000 0.00000 -0.35279
|
||
|
21 9D-1 -0.10007 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 -0.20082 -1.81318 0.00000
|
||
|
25 2S 0.00000 0.00000 6.80408 3.73402 0.00000
|
||
|
26 3S 0.00000 0.00000 3.03317 1.49751 0.00000
|
||
|
27 4PX 0.00000 -0.01586 0.00000 0.00000 1.22003
|
||
|
28 4PY -0.01586 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 -0.15660 0.10579 0.00000
|
||
|
30 5PX 0.00000 0.97239 0.00000 0.00000 -0.81408
|
||
|
31 5PY 0.97239 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 2.97316 0.25482 0.00000
|
||
|
31 32
|
||
|
V V
|
||
|
Eigenvalues -- 1.99335 2.33433
|
||
|
1 1 Be 1S 0.00000 -0.14320
|
||
|
2 2S 0.00000 -1.70121
|
||
|
3 3S 0.00000 -1.42740
|
||
|
4 4S 0.00000 -0.12263
|
||
|
5 5PX 0.00000 0.00000
|
||
|
6 5PY -0.04833 0.00000
|
||
|
7 5PZ 0.00000 1.62567
|
||
|
8 6PX 0.00000 0.00000
|
||
|
9 6PY 0.36218 0.00000
|
||
|
10 6PZ 0.00000 0.95262
|
||
|
11 7PX 0.00000 0.00000
|
||
|
12 7PY -0.04464 0.00000
|
||
|
13 7PZ 0.00000 -0.00572
|
||
|
14 8D 0 0.00000 -0.82547
|
||
|
15 8D+1 0.00000 0.00000
|
||
|
16 8D-1 0.28379 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.24282
|
||
|
20 9D+1 0.00000 0.00000
|
||
|
21 9D-1 -0.35279 0.00000
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.59629
|
||
|
25 2S 0.00000 3.01166
|
||
|
26 3S 0.00000 0.37189
|
||
|
27 4PX 0.00000 0.00000
|
||
|
28 4PY 1.22003 0.00000
|
||
|
29 4PZ 0.00000 1.39716
|
||
|
30 5PX 0.00000 0.00000
|
||
|
31 5PY -0.81408 0.00000
|
||
|
32 5PZ 0.00000 0.51599
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 1.02831
|
||
|
2 2S -0.06988 0.22875
|
||
|
3 3S -0.09894 0.24531 0.27378
|
||
|
4 4S -0.00288 0.00833 0.00710 0.00064
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.02261 0.07485 0.12961 -0.00622 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.01832 0.05722 0.08604 -0.00239 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00189 -0.00308 -0.00236 -0.00029 0.00000
|
||
|
14 8D 0 -0.00715 0.01904 0.01856 0.00104 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00569 0.01342 0.01305 0.00074 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.03170 0.08209 0.04919 0.01006 0.00000
|
||
|
25 2S -0.00083 0.00322 -0.00927 0.00242 0.00000
|
||
|
26 3S 0.01143 -0.02197 -0.01821 -0.00179 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ -0.00077 0.00523 0.00358 0.00055 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00298 -0.00856 -0.00477 -0.00111 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.26477
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.13880 0.00000 0.00000 0.07432
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00372 0.00000 0.00000 0.00159
|
||
|
14 8D 0 0.00000 -0.00297 0.00000 0.00000 0.00016
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00235 0.00000 0.00000 -0.00001
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 -0.16303 0.00000 0.00000 -0.07436
|
||
|
25 2S 0.00000 -0.06086 0.00000 0.00000 -0.03014
|
||
|
26 3S 0.00000 0.01943 0.00000 0.00000 0.00780
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 -0.00808 0.00000 0.00000 -0.00359
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.01872 0.00000 0.00000 0.00861
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00014
|
||
|
14 8D 0 0.00000 0.00000 -0.00044 0.00194
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00031 0.00138 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 -0.00485 0.01412 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.00126 0.00264 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00082 -0.00286 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 -0.00026 0.00081 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00054 -0.00154 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00098
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 0.00000 0.01016 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00193 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00204 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00058 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 -0.00111 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 0.00000 0.17958
|
||
|
25 2S 0.00000 0.00000 0.00000 0.05008 0.01600
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.02896 -0.00717
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00961 0.00260
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 -0.02008 -0.00567
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00508
|
||
|
27 4PX 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000
|
||
|
29 4PZ -0.00158 0.00000 0.00000 0.00052
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00321 0.00000 0.00000 -0.00107 0.00000
|
||
|
31 32
|
||
|
31 5PY 0.00000
|
||
|
32 5PZ 0.00000 0.00225
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 1.01171
|
||
|
2 2S -0.02311 0.09701
|
||
|
3 3S -0.04028 0.08009 0.06657
|
||
|
4 4S -0.00271 0.00784 0.00649 0.00063
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.03382 -0.08407 -0.06970 -0.00681 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.01393 -0.03362 -0.02788 -0.00272 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00207 -0.00358 -0.00298 -0.00029 0.00000
|
||
|
14 8D 0 -0.00483 0.01250 0.01036 0.00101 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00409 0.00893 0.00742 0.00072 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.04739 0.12630 0.10464 0.01023 0.00000
|
||
|
25 2S -0.01077 0.03121 0.02584 0.00253 0.00000
|
||
|
26 3S 0.01148 -0.02212 -0.01839 -0.00179 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ -0.00138 0.00694 0.00573 0.00056 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00491 -0.01400 -0.01159 -0.00113 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.07305
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.02922 0.00000 0.00000 0.01169
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00312 0.00000 0.00000 0.00125
|
||
|
14 8D 0 0.00000 -0.01086 0.00000 0.00000 -0.00434
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00777 0.00000 0.00000 -0.00311
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 -0.10970 0.00000 0.00000 -0.04388
|
||
|
25 2S 0.00000 -0.02709 0.00000 0.00000 -0.01084
|
||
|
26 3S 0.00000 0.01926 0.00000 0.00000 0.00770
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 -0.00601 0.00000 0.00000 -0.00241
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.01216 0.00000 0.00000 0.00486
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00013
|
||
|
14 8D 0 0.00000 0.00000 -0.00046 0.00162
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00033 0.00116 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 -0.00468 0.01631 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.00116 0.00403 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00082 -0.00286 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 -0.00026 0.00089 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00052 -0.00181 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00083
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 0.00000 0.01166 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00288 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00205 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00064 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 -0.00129 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 0.00000 0.16474
|
||
|
25 2S 0.00000 0.00000 0.00000 0.04069 0.01005
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.02891 -0.00714
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00904 0.00223
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 -0.01826 -0.00451
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00508
|
||
|
27 4PX 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000
|
||
|
29 4PZ -0.00158 0.00000 0.00000 0.00050
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00320 0.00000 0.00000 -0.00100 0.00000
|
||
|
31 32
|
||
|
31 5PY 0.00000
|
||
|
32 5PZ 0.00000 0.00202
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 2.04002
|
||
|
2 2S -0.01549 0.32575
|
||
|
3 3S -0.02313 0.26604 0.34035
|
||
|
4 4S -0.00040 0.00737 0.01067 0.00127
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00370 0.07426 0.05117 0.00395 0.00000
|
||
|
25 2S -0.00151 0.02135 0.01163 0.00247 0.00000
|
||
|
26 3S 0.00193 -0.02250 -0.02957 -0.00319 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ -0.00016 0.00289 0.00081 0.00002 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00180 -0.01399 -0.00612 -0.00023 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.33782
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.09929 0.00000 0.00000 0.08601
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00090 0.00000 0.00000 0.00138
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.13548 0.00000 0.00000 0.04386
|
||
|
25 2S 0.00000 0.04065 0.00000 0.00000 0.02405
|
||
|
26 3S 0.00000 -0.00473 0.00000 0.00000 -0.00513
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00387 0.00000 0.00000 -0.00024
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 -0.00177 0.00000 0.00000 0.00376
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00027
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00355
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00125 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 0.00079 0.01536 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00050 0.00149 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.00054 -0.00011 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 -0.00001 0.00012 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00018 0.00079 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00181
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 0.00000 0.00555 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00139 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00031 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00000 -0.00016 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00109 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00000 0.00000 0.34432
|
||
|
25 2S 0.00000 0.00000 0.00000 0.06217 0.02605
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.01757 -0.01012
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.01016
|
||
|
27 4PX 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00102
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000
|
||
|
31 32
|
||
|
31 5PY 0.00000
|
||
|
32 5PZ 0.00000 0.00427
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Be 1S 1.99936 1.00003 0.99934 0.00069
|
||
|
2 2S 0.64569 0.43744 0.20825 0.22918
|
||
|
3 3S 0.62185 0.45715 0.16470 0.29245
|
||
|
4 4S 0.02193 0.01127 0.01066 0.00061
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.61151 0.45517 0.15635 0.29882
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.25297 0.20206 0.05091 0.15116
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00346 0.00188 0.00159 0.00029
|
||
|
14 8D 0 0.02247 0.01071 0.01176 -0.00105
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.01063 0.00508 0.00555 -0.00047
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.71565 0.36987 0.34579 0.02408
|
||
|
25 2S 0.18012 0.08904 0.09108 -0.00204
|
||
|
26 3S -0.08167 -0.04077 -0.04090 0.00013
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00720 0.00358 0.00362 -0.00004
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ -0.01119 -0.00249 -0.00870 0.00620
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Be 3.832598 0.357283
|
||
|
2 H 0.357283 0.452836
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Be 0.977084 -0.005420
|
||
|
2 H -0.005420 0.033757
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Be -0.189881 0.971664
|
||
|
2 H 0.189881 0.028336
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Be 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 23.4697
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.2830 Tot= 0.2830
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -6.5946 YY= -6.5946 ZZ= -11.4395
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.6150 YY= 1.6150 ZZ= -3.2299
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -5.8320 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -1.0582 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.0582 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -12.4542 YYYY= -12.4542 ZZZZ= -44.4607 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.1514 XXZZ= -9.2526 YYZZ= -9.2526
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.575157976226D+00 E-N=-3.791723071961D+01 KE= 1.514107758498D+01
|
||
|
Symmetry A1 KE= 1.514107758498D+01
|
||
|
Symmetry A2 KE= 4.093125882290D-52
|
||
|
Symmetry B1 KE= 0.000000000000D+00
|
||
|
Symmetry B2 KE= 0.000000000000D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -4.717855 6.779312
|
||
|
2 O -0.482993 0.552807
|
||
|
3 O -0.310305 0.476840
|
||
|
4 V 0.018867 0.049923
|
||
|
5 V 0.018867 0.049923
|
||
|
6 V 0.028480 0.031889
|
||
|
7 V 0.041534 0.075734
|
||
|
8 V 0.071413 0.230408
|
||
|
9 V 0.071413 0.230408
|
||
|
10 V 0.111049 0.136857
|
||
|
11 V 0.171714 0.235926
|
||
|
12 V 0.187567 0.213542
|
||
|
13 V 0.187567 0.213542
|
||
|
14 V 0.193633 0.219034
|
||
|
15 V 0.193633 0.219034
|
||
|
16 V 0.295589 0.416996
|
||
|
17 V 0.346424 0.716585
|
||
|
18 V 0.346424 0.716585
|
||
|
19 V 0.365029 0.704042
|
||
|
20 V 0.429084 0.741123
|
||
|
21 V 0.517497 0.707144
|
||
|
22 V 0.517497 0.707144
|
||
|
23 V 0.685495 0.941643
|
||
|
24 V 0.751290 0.952237
|
||
|
25 V 0.751290 0.952237
|
||
|
26 V 0.796530 1.005590
|
||
|
27 V 0.796530 1.005590
|
||
|
28 V 1.136640 1.755459
|
||
|
29 V 1.329659 2.082413
|
||
|
30 V 1.993349 2.278441
|
||
|
31 V 1.993349 2.278441
|
||
|
32 V 2.334334 2.904726
|
||
|
Total kinetic energy from orbitals= 1.561791770290D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Be(9) 0.26945 -169.32350 -60.41883 -56.48024
|
||
|
2 H(1) 0.01358 60.68810 21.65502 20.24337
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -0.057260 -0.057260 0.114520
|
||
|
2 Atom -0.011342 -0.011342 0.022683
|
||
|
--------------------------------------------------------
|
||
|
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 -0.0573 4.295 1.533 1.433 1.0000 0.0000 0.0000
|
||
|
1 Be(9) Bbb -0.0573 4.295 1.533 1.433 0.0000 1.0000 0.0000
|
||
|
Bcc 0.1145 -8.590 -3.065 -2.865 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa -0.0113 -6.051 -2.159 -2.018 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb -0.0113 -6.051 -2.159 -2.018 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0227 12.103 4.319 4.037 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 6.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Be1H1(2)\LOOS\04-Apr-
|
||
|
2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34
|
||
|
380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1501502\MP2=-15.178
|
||
|
7803\MP3=-15.1863433\PUHF=-15.1501502\PMP2-0=-15.1787803\MP4SDQ=-15.18
|
||
|
84636\CCSD=-15.1897009\CCSD(T)=-15.1901478\RMSD=1.717e-09\PG=C*V [C*(H
|
||
|
1Be1)]\\@
|
||
|
|
||
|
|
||
|
WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS.
|
||
|
WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO...
|
||
|
AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY
|
||
|
Job cpu time: 0 days 0 hours 3 minutes 0.9 seconds.
|
||
|
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 17:56:43 2019.
|