522 lines
26 KiB
Plaintext
522 lines
26 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-66179.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 66180.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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1-Apr-2019
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******************************************
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%mem=100GB
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%nproc=24
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Will use up to 24 processors via shared memory.
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z 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=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 2.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Be
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NAtoms= 1 NQM= 1 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
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IAtWgt= 9
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AtmWgt= 9.0121825
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 5.2880000
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NMagM= -1.1779000
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AtZNuc= 4.0000000
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Leave Link 101 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.2
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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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---------------------------------------------------------------------
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Stoichiometry Be
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Framework group OH[O(Be)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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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 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 0.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 42 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.5462000000D+05 0.3965424952D-04
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0.8180000000D+04 0.2800072074D-03
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0.1862000000D+04 0.1466733318D-02
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0.5273000000D+03 0.6076734959D-02
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0.1720000000D+03 0.2198973524D-01
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0.6210000000D+02 0.6660654073D-01
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0.2421000000D+02 0.1766726585D+00
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0.9993000000D+01 0.3471968820D+00
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0.4305000000D+01 0.4933554283D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1862000000D+04 0.2417052975D-04
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0.1720000000D+03 0.2048571547D-03
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0.6210000000D+02 -0.1665383543D-02
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0.2421000000D+02 -0.6521590207D-02
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0.9993000000D+01 -0.5889855625D-01
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0.4305000000D+01 -0.1898516949D+00
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0.1921000000D+01 -0.7823501817D+00
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.8663000000D+00 0.1000000000D+01
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Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.2475000000D+00 0.1000000000D+01
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Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1009000000D+00 0.1000000000D+01
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Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.4129000000D-01 0.1000000000D+01
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Atom Be1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.4375000000D+02 0.7374777917D-02
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0.1033000000D+02 0.5601569072D-01
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0.3226000000D+01 0.2391501837D+00
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0.1127000000D+01 0.7900915312D+00
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Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.4334000000D+00 0.1000000000D+01
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Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.1808000000D+00 0.1000000000D+01
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Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.7827000000D-01 0.1000000000D+01
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Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.3372000000D-01 0.1000000000D+01
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Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1635000000D+01 0.1000000000D+01
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Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.7410000000D+00 0.1000000000D+01
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Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.3350000000D+00 0.1000000000D+01
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Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.1519000000D+00 0.1000000000D+01
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Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.6860000000D+00 0.1000000000D+01
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Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.4010000000D+00 0.1000000000D+01
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Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.2350000000D+00 0.1000000000D+01
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Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.6030000000D+00 0.1000000000D+01
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Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.3240000000D+00 0.1000000000D+01
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Atom Be1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
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0.5100000000D+00 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 14 symmetry adapted basis functions of B1U symmetry.
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There are 14 symmetry adapted basis functions of B2U symmetry.
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There are 14 symmetry adapted basis functions of B3U symmetry.
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91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.5
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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= 91 RedAO= T EigKep= 3.44D-02 NBF= 20 8 8 8 5 14 14 14
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NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
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Leave Link 302 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 6.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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= -14.5160776946844
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G)
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(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
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(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G)
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(T2G) (T2G) (T2G) (EG) (EG) (EU) (EU) (T2U) (T2U)
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(T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G)
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(EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U)
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(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Mon Apr 1 14:51:11 2019, MaxMem= 13421772800 cpu: 19.4
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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=25333951.
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IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
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LenX= 13419461675 LenY= 13419445358
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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= 4186 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= -14.5669916524007
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DIIS: error= 4.92D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.5669916524007 IErMin= 1 ErrMin= 4.92D-02
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ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02
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IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-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= 0.373 Goal= None Shift= 0.000
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GapD= 0.373 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=6.29D-04 MaxDP=2.81D-02 OVMax= 1.94D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -14.5698522105833 Delta-E= -0.002860558183 Rises=F Damp=T
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DIIS: error= 2.63D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.5698522105833 IErMin= 2 ErrMin= 2.63D-02
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ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.87D-02
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IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
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Coeff-Com: -0.114D+01 0.214D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.837D+00 0.184D+01
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Gap= 0.348 Goal= None Shift= 0.000
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RMSDP=4.68D-04 MaxDP=2.61D-02 DE=-2.86D-03 OVMax= 4.29D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -14.5730059509022 Delta-E= -0.003153740319 Rises=F Damp=F
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DIIS: error= 5.30D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -14.5730059509022 IErMin= 3 ErrMin= 5.30D-04
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ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 5.33D-03
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IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03
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Coeff-Com: 0.271D+00-0.533D+00 0.126D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.269D+00-0.530D+00 0.126D+01
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Gap= 0.347 Goal= None Shift= 0.000
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RMSDP=8.71D-05 MaxDP=6.40D-03 DE=-3.15D-03 OVMax= 2.02D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -14.5730108133743 Delta-E= -0.000004862472 Rises=F Damp=F
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DIIS: error= 3.90D-05 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -14.5730108133743 IErMin= 4 ErrMin= 3.90D-05
|
|
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 4.12D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
|
|
Coeff: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
RMSDP=1.96D-05 MaxDP=1.45D-03 DE=-4.86D-06 OVMax= 4.27D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -14.5730109352971 Delta-E= -0.000000121923 Rises=F Damp=F
|
|
DIIS: error= 1.24D-06 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -14.5730109352971 IErMin= 5 ErrMin= 1.24D-06
|
|
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.01D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
|
|
Coeff: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
RMSDP=7.43D-07 MaxDP=5.41D-05 DE=-1.22D-07 OVMax= 1.76D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -14.5730109354965 Delta-E= -0.000000000199 Rises=F Damp=F
|
|
DIIS: error= 1.28D-07 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -14.5730109354965 IErMin= 6 ErrMin= 1.28D-07
|
|
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-14 BMatP= 3.23D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
|
|
Coeff: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
RMSDP=1.24D-08 MaxDP=4.94D-07 DE=-1.99D-10 OVMax= 5.86D-07
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -14.5730109354967 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 5.58D-09 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -14.5730109354967 IErMin= 7 ErrMin= 5.58D-09
|
|
ErrMax= 5.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-16 BMatP= 9.94D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
|
|
Coeff-Com: 0.119D+01
|
|
Coeff: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
|
|
Coeff: 0.119D+01
|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-2.95D-13 OVMax= 4.02D-08
|
|
|
|
SCF Done: E(ROHF) = -14.5730109355 A.U. after 7 cycles
|
|
NFock= 7 Conv=0.15D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.457303145161D+01 PE=-3.363519926614D+01 EE= 4.489156879037D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Apr 1 14:51:22 2019, MaxMem= 13421772800 cpu: 259.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 91
|
|
NBasis= 91 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 91 NOA= 2 NOB= 2 NVA= 89 NVB= 89
|
|
Singles contribution to E2= -0.1272101271D-18
|
|
Leave Link 801 at Mon Apr 1 14:51:28 2019, MaxMem= 13421772800 cpu: 142.6
|
|
(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= 13421238480
|
|
LASXX= 94149 LTotXX= 94149 LenRXX= 94149
|
|
LTotAB= 98848 MaxLAS= 1456182 LenRXY= 1456182
|
|
NonZer= 1570842 LenScr= 2883584 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 4433915
|
|
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= 2 LenV= 13421238480
|
|
LASXX= 94149 LTotXX= 94149 LenRXX= 1456182
|
|
LTotAB= 94107 MaxLAS= 1456182 LenRXY= 94107
|
|
NonZer= 1570842 LenScr= 2883584 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 4433873
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7193820984D-04 E2= -0.6261552881D-03
|
|
alpha-beta T2 = 0.3029635179D-01 E2= -0.5374518318D-01
|
|
beta-beta T2 = 0.7193820984D-04 E2= -0.6261552881D-03
|
|
ANorm= 0.1015106018D+01
|
|
E2 = -0.5499749375D-01 EUMP2 = -0.14628008429251D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14628008429D+02
|
|
Leave Link 804 at Mon Apr 1 14:51:32 2019, MaxMem= 13421772800 cpu: 91.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=25232586.
|
|
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= 4186 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= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
MP4(R+Q)= 0.10560211D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.0032030D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0539877035
|
|
E3= -0.95315340D-02 EROMP3= -0.14637539963D+02
|
|
E4(SDQ)= -0.42361742D-02 ROMP4(SDQ)= -0.14641776138D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.53968816E-01 E(Corr)= -14.626979752
|
|
NORM(A)= 0.10140579D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 7.7344996D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0548854460
|
|
DE(Corr)= -0.63208104E-01 E(CORR)= -14.636219039 Delta=-9.24D-03
|
|
NORM(A)= 0.10150003D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 7.3878732D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0576206639
|
|
DE(Corr)= -0.63650347E-01 E(CORR)= -14.636661282 Delta=-4.42D-04
|
|
NORM(A)= 0.10185016D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 6.3138969D-02 conv= 1.00D-05.
|
|
RLE energy= 15.3605902116
|
|
DE(Corr)= -0.65019851E-01 E(CORR)= -14.638030787 Delta=-1.37D-03
|
|
NORM(A)= 0.72463849D+02
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 3.3399377D+03 conv= 1.00D-05.
|
|
RLE energy= -0.0663200148
|
|
DE(Corr)= 5967.9889 E(CORR)= 5953.4158940 Delta= 5.97D+03
|
|
NORM(A)= 0.10334080D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 2.8405256D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0722050484
|
|
DE(Corr)= -0.69404004E-01 E(CORR)= -14.642414940 Delta=-5.97D+03
|
|
NORM(A)= 0.10464632D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.1013834D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0719970336
|
|
DE(Corr)= -0.72282716E-01 E(CORR)= -14.645293652 Delta=-2.88D-03
|
|
NORM(A)= 0.10459125D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.1486760D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0720716152
|
|
DE(Corr)= -0.72181956E-01 E(CORR)= -14.645192892 Delta= 1.01D-04
|
|
NORM(A)= 0.10460932D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|