atoms
This commit is contained in:
parent
376a7d1e9b
commit
2f9f38a7d5
9
G09/C2/C2_v5z.inp
Normal file
9
G09/C2/C2_v5z.inp
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@ -0,0 +1,9 @@
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#p ROCCSD(T) cc-pV5Z pop=full gfprint
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G2
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0,1
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C
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C,1,CC
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CC=1.2425
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730
G09/C2/C2_v5z.out
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730
G09/C2/C2_v5z.out
Normal file
@ -0,0 +1,730 @@
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Entering Gaussian System, Link 0=g09
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Input=C2_v5z.inp
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Output=C2_v5z.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-39970.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39971.
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|
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 09 program. It is based on
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
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||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
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|
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This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
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||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
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||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
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||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
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,
|
||||
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,
|
||||
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,
|
||||
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,
|
||||
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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||||
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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1-Apr-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=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 Mon Apr 1 11:09:52 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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C 1 CC
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Variables:
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CC 1.2425
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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= 12 12
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AtmWgt= 12.0000000 12.0000000
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 6.0000000 6.0000000
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Leave Link 101 at Mon Apr 1 11:09:52 2019, MaxMem= 33554432 cpu: 0.3
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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 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.242500
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---------------------------------------------------------------------
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Stoichiometry C2
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Framework group D*H[C*(C.C)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.621250
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2 6 0 0.000000 0.000000 -0.621250
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 54.5598479 54.5598479
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Leave Link 202 at Mon Apr 1 11:09:52 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 8 primitive shells out of 84 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.173992360055
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0.9677000000D+05 0.4625203266D-04
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0.1450000000D+05 0.3324069183D-03
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0.3300000000D+04 0.1767277677D-02
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0.9358000000D+03 0.7354171702D-02
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0.3062000000D+03 0.2611963959D-01
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0.1113000000D+03 0.7807287867D-01
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0.4390000000D+02 0.1959607249D+00
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0.1840000000D+02 0.3683568961D+00
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0.8054000000D+01 0.4404591813D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.173992360055
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0.9358000000D+03 -0.5149307386D-04
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0.3062000000D+03 -0.1884316386D-03
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0.1113000000D+03 -0.2667334384D-02
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0.4390000000D+02 -0.1333849355D-01
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0.1840000000D+02 -0.7549891227D-01
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0.8054000000D+01 -0.2599952349D+00
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0.3637000000D+01 -0.6974918333D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.173992360055
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0.1656000000D+01 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.173992360055
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0.6333000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.173992360055
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0.2545000000D+00 0.1000000000D+01
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Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.173992360055
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0.1019000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.173992360055
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0.1018000000D+03 0.6748259919D-02
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0.2404000000D+02 0.5283486105D-01
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||||
0.7571000000D+01 0.2398548186D+00
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0.2732000000D+01 0.7877211236D+00
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Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.173992360055
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||||
0.1085000000D+01 0.1000000000D+01
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||||
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.173992360055
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||||
0.4496000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.173992360055
|
||||
0.1876000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.173992360055
|
||||
0.7606000000D-01 0.1000000000D+01
|
||||
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.173992360055
|
||||
0.3134000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.173992360055
|
||||
0.1233000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.173992360055
|
||||
0.4850000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.173992360055
|
||||
0.1910000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.173992360055
|
||||
0.2006000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.173992360055
|
||||
0.8380000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.173992360055
|
||||
0.3500000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.173992360055
|
||||
0.1753000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.173992360055
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||||
0.6780000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.173992360055
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0.1259000000D+01 0.1000000000D+01
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Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.173992360055
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0.9677000000D+05 0.4625203266D-04
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0.1450000000D+05 0.3324069183D-03
|
||||
0.3300000000D+04 0.1767277677D-02
|
||||
0.9358000000D+03 0.7354171702D-02
|
||||
0.3062000000D+03 0.2611963959D-01
|
||||
0.1113000000D+03 0.7807287867D-01
|
||||
0.4390000000D+02 0.1959607249D+00
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0.1840000000D+02 0.3683568961D+00
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0.8054000000D+01 0.4404591813D+00
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Atom C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.173992360055
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||||
0.9358000000D+03 -0.5149307386D-04
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0.3062000000D+03 -0.1884316386D-03
|
||||
0.1113000000D+03 -0.2667334384D-02
|
||||
0.4390000000D+02 -0.1333849355D-01
|
||||
0.1840000000D+02 -0.7549891227D-01
|
||||
0.8054000000D+01 -0.2599952349D+00
|
||||
0.3637000000D+01 -0.6974918333D+00
|
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Atom C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.173992360055
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0.1656000000D+01 0.1000000000D+01
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||||
Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.173992360055
|
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0.6333000000D+00 0.1000000000D+01
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Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.2545000000D+00 0.1000000000D+01
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Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.173992360055
|
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0.1019000000D+00 0.1000000000D+01
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Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.173992360055
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0.1018000000D+03 0.6748259919D-02
|
||||
0.2404000000D+02 0.5283486105D-01
|
||||
0.7571000000D+01 0.2398548186D+00
|
||||
0.2732000000D+01 0.7877211236D+00
|
||||
Atom C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.1085000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.4496000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.1876000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.7606000000D-01 0.1000000000D+01
|
||||
Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.3134000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.1233000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.4850000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.1910000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.2006000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.8380000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.3500000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.1753000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.6780000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.173992360055
|
||||
0.1259000000D+01 0.1000000000D+01
|
||||
There are 50 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 16 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 30 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 30 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 16 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 50 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 30 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 30 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 34 symmetry adapted basis functions of AG symmetry.
|
||||
There are 13 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 22 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 22 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 13 symmetry adapted basis functions of AU symmetry.
|
||||
There are 34 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 22 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 22 symmetry adapted basis functions of B3U symmetry.
|
||||
182 basis functions, 298 primitive gaussians, 252 cartesian basis functions
|
||||
6 alpha electrons 6 beta electrons
|
||||
nuclear repulsion energy 15.3322973917 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Apr 1 11:09:53 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
One-electron integral symmetry used in STVInt
|
||||
NBasis= 182 RedAO= T EigKep= 2.91D-05 NBF= 34 13 22 22 13 34 22 22
|
||||
NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 34 13 22 22 13 34 22 22
|
||||
Leave Link 302 at Mon Apr 1 11:09:54 2019, MaxMem= 33554432 cpu: 0.5
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Apr 1 11:09:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 7.61D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -75.4760979451417
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
||||
Virtual (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG)
|
||||
(PIG) (PIG) (DLTG) (DLTG) (SGU) (SGU) (PIU) (PIU)
|
||||
(DLTU) (DLTU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU)
|
||||
(SGG) (PIG) (PIG) (SGU) (PHIU) (PHIU) (SGG) (DLTG)
|
||||
(DLTG) (PIU) (PIU) (PHIG) (PHIG) (DLTG) (DLTG)
|
||||
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU)
|
||||
(DLTU) (DLTU) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU)
|
||||
(PIU) (SGG) (PIG) (PIG) (?A) (?A) (PHIU) (PHIU)
|
||||
(DLTG) (DLTG) (?B) (?B) (PIU) (PIU) (SGU) (PHIU)
|
||||
(PHIU) (PIG) (PIG) (DLTU) (DLTU) (PHIG) (PHIG)
|
||||
(SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIG) (PHIG)
|
||||
(SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG)
|
||||
(SGU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGG)
|
||||
(PIG) (PIG) (?A) (?A) (PHIU) (PHIU) (?C) (?C)
|
||||
(?D) (?D) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG)
|
||||
(SGU) (?B) (?B) (SGG) (PIU) (PIU) (DLTU) (DLTU)
|
||||
(PIG) (PIG) (SGU) (PHIG) (PHIG) (SGG) (PHIU) (PHIU)
|
||||
(?A) (?A) (PHIU) (PHIU) (PIU) (PIU) (SGU) (SGG)
|
||||
(?B) (?B) (DLTG) (DLTG) (PHIG) (PHIG) (PHIG) (PHIG)
|
||||
(DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU)
|
||||
(DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG)
|
||||
(SGU) (SGG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG)
|
||||
(PIG) (SGU) (SGG) (SGU)
|
||||
The electronic state of the initial guess is 1-SGG.
|
||||
Leave Link 401 at Mon Apr 1 11:09:55 2019, MaxMem= 33554432 cpu: 0.8
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
IVT= 212818 IEndB= 212818 NGot= 33554432 MDV= 33422011
|
||||
LenX= 33422011 LenY= 33358066
|
||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||
Requested convergence on MAX density matrix=1.00D-06.
|
||||
Requested convergence on energy=1.00D-06.
|
||||
No special actions if energy rises.
|
||||
Fock matrices will be formed incrementally for 20 cycles.
|
||||
Integral accuracy reduced to 1.0D-05 until final iterations.
|
||||
|
||||
Cycle 1 Pass 0 IDiag 1:
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 990000000 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.
|
||||
E= -75.3262837312204
|
||||
DIIS: error= 6.49D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -75.3262837312204 IErMin= 1 ErrMin= 6.49D-02
|
||||
ErrMax= 6.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.50D-01
|
||||
IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.310 Goal= None Shift= 0.000
|
||||
GapD= 0.310 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=1.19D-03 MaxDP=5.24D-02 OVMax= 1.32D-01
|
||||
|
||||
Cycle 2 Pass 0 IDiag 1:
|
||||
RMSU= 5.67D-04 CP: 9.70D-01
|
||||
E= -75.3646837002260 Delta-E= -0.038399969006 Rises=F Damp=T
|
||||
DIIS: error= 2.93D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -75.3646837002260 IErMin= 2 ErrMin= 2.93D-02
|
||||
ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-02 BMatP= 1.50D-01
|
||||
IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01
|
||||
Coeff-Com: -0.876D+00 0.188D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.619D+00 0.162D+01
|
||||
Gap= 0.333 Goal= None Shift= 0.000
|
||||
RMSDP=5.15D-04 MaxDP=1.78D-02 DE=-3.84D-02 OVMax= 2.42D-02
|
||||
|
||||
Cycle 3 Pass 0 IDiag 1:
|
||||
RMSU= 2.72D-04 CP: 9.64D-01 1.77D+00
|
||||
E= -75.4053499110545 Delta-E= -0.040666210828 Rises=F Damp=F
|
||||
DIIS: error= 4.75D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -75.4053499110545 IErMin= 3 ErrMin= 4.75D-03
|
||||
ErrMax= 4.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-04 BMatP= 3.84D-02
|
||||
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.75D-02
|
||||
Coeff-Com: 0.994D-01-0.247D+00 0.115D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.946D-01-0.236D+00 0.114D+01
|
||||
Gap= 0.339 Goal= None Shift= 0.000
|
||||
RMSDP=1.13D-04 MaxDP=7.14D-03 DE=-4.07D-02 OVMax= 1.92D-02
|
||||
|
||||
Cycle 4 Pass 0 IDiag 1:
|
||||
RMSU= 5.69D-05 CP: 9.72D-01 1.75D+00 1.32D+00
|
||||
E= -75.4063772893765 Delta-E= -0.001027378322 Rises=F Damp=F
|
||||
DIIS: error= 1.44D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -75.4063772893765 IErMin= 4 ErrMin= 1.44D-03
|
||||
ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-05 BMatP= 4.52D-04
|
||||
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
|
||||
Coeff-Com: 0.487D-01-0.761D-01-0.466D+00 0.149D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.480D-01-0.750D-01-0.460D+00 0.149D+01
|
||||
Gap= 0.343 Goal= None Shift= 0.000
|
||||
RMSDP=6.75D-05 MaxDP=4.31D-03 DE=-1.03D-03 OVMax= 8.97D-03
|
||||
|
||||
Cycle 5 Pass 0 IDiag 1:
|
||||
RMSU= 5.59D-06 CP: 9.76D-01 1.71D+00 1.49D+00 1.55D+00
|
||||
E= -75.4065226733159 Delta-E= -0.000145383939 Rises=F Damp=F
|
||||
DIIS: error= 8.36D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -75.4065226733159 IErMin= 5 ErrMin= 8.36D-05
|
||||
ErrMax= 8.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 6.46D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.359D-02 0.563D-02 0.412D-01-0.172D+00 0.113D+01
|
||||
Coeff: -0.359D-02 0.563D-02 0.412D-01-0.172D+00 0.113D+01
|
||||
Gap= 0.344 Goal= None Shift= 0.000
|
||||
RMSDP=4.06D-06 MaxDP=2.31D-04 DE=-1.45D-04 OVMax= 4.31D-04
|
||||
|
||||
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -75.4065226702182 Delta-E= 0.000000003098 Rises=F Damp=F
|
||||
DIIS: error= 1.13D-05 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -75.4065226702182 IErMin= 1 ErrMin= 1.13D-05
|
||||
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.70D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.344 Goal= None Shift= 0.000
|
||||
RMSDP=4.06D-06 MaxDP=2.31D-04 DE= 3.10D-09 OVMax= 2.44D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
RMSU= 6.95D-07 CP: 1.00D+00
|
||||
E= -75.4065226749023 Delta-E= -0.000000004684 Rises=F Damp=F
|
||||
DIIS: error= 3.03D-06 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -75.4065226749023 IErMin= 2 ErrMin= 3.03D-06
|
||||
ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 2.70D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.354D+00 0.135D+01
|
||||
Coeff: -0.354D+00 0.135D+01
|
||||
Gap= 0.344 Goal= None Shift= 0.000
|
||||
RMSDP=1.95D-07 MaxDP=8.43D-06 DE=-4.68D-09 OVMax= 1.07D-05
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
RMSU= 1.11D-07 CP: 1.00D+00 1.23D+00
|
||||
E= -75.4065226754832 Delta-E= -0.000000000581 Rises=F Damp=F
|
||||
DIIS: error= 7.80D-07 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -75.4065226754832 IErMin= 3 ErrMin= 7.80D-07
|
||||
ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 2.50D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.450D-01 0.683D-01 0.977D+00
|
||||
Coeff: -0.450D-01 0.683D-01 0.977D+00
|
||||
Gap= 0.344 Goal= None Shift= 0.000
|
||||
RMSDP=2.09D-08 MaxDP=1.23D-06 DE=-5.81D-10 OVMax= 1.99D-06
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
RMSU= 1.90D-08 CP: 1.00D+00 1.22D+00 9.56D-01
|
||||
E= -75.4065226754967 Delta-E= -0.000000000014 Rises=F Damp=F
|
||||
DIIS: error= 1.43D-07 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -75.4065226754967 IErMin= 4 ErrMin= 1.43D-07
|
||||
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-13 BMatP= 5.90D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.310D-01-0.110D+00-0.644D-01 0.114D+01
|
||||
Coeff: 0.310D-01-0.110D+00-0.644D-01 0.114D+01
|
||||
Gap= 0.344 Goal= None Shift= 0.000
|
||||
RMSDP=1.40D-08 MaxDP=5.65D-07 DE=-1.35D-11 OVMax= 5.89D-07
|
||||
|
||||
Cycle 10 Pass 1 IDiag 1:
|
||||
RMSU= 2.80D-09 CP: 1.00D+00 1.21D+00 8.98D-01 1.43D+00
|
||||
E= -75.4065226754977 Delta-E= -0.000000000001 Rises=F Damp=F
|
||||
DIIS: error= 2.85D-08 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -75.4065226754977 IErMin= 5 ErrMin= 2.85D-08
|
||||
ErrMax= 2.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 5.57D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.303D-02 0.135D-01-0.968D-02-0.245D+00 0.124D+01
|
||||
Coeff: -0.303D-02 0.135D-01-0.968D-02-0.245D+00 0.124D+01
|
||||
Gap= 0.344 Goal= None Shift= 0.000
|
||||
RMSDP=2.58D-09 MaxDP=1.06D-07 DE=-1.05D-12 OVMax= 1.43D-07
|
||||
|
||||
SCF Done: E(ROHF) = -75.4065226755 A.U. after 10 cycles
|
||||
NFock= 10 Conv=0.26D-08 -V/T= 2.0002
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 7.539216546640D+01 PE=-2.064466184594D+02 EE= 4.031563292577D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.0000, after 0.0000
|
||||
Leave Link 502 at Mon Apr 1 11:17:27 2019, MaxMem= 33554432 cpu: 285.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
ExpMin= 7.61D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+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 2.51D-04
|
||||
Largest core mixing into a valence orbital is 6.57D-05
|
||||
Largest valence mixing into a core orbital is 2.51D-04
|
||||
Largest core mixing into a valence orbital is 6.57D-05
|
||||
Range of M.O.s used for correlation: 3 182
|
||||
NBasis= 182 NAE= 6 NBE= 6 NFC= 2 NFV= 0
|
||||
NROrb= 180 NOA= 4 NOB= 4 NVA= 176 NVB= 176
|
||||
|
||||
**** Warning!!: The largest alpha MO coefficient is 0.53108980D+02
|
||||
|
||||
|
||||
**** Warning!!: The largest beta MO coefficient is 0.53108980D+02
|
||||
|
||||
Singles contribution to E2= -0.9123239933D-15
|
||||
Leave Link 801 at Mon Apr 1 11:18:17 2019, MaxMem= 33554432 cpu: 31.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 4 MOrb= 4 LenV= 32346923
|
||||
LASXX= 1442880 LTotXX= 1442880 LenRXX= 2914632
|
||||
LTotAB= 1471752 MaxLAS= 12428640 LenRXY= 0
|
||||
NonZer= 4357512 LenScr= 7208960 LnRSAI= 12428640
|
||||
LnScr1= 19005440 LExtra= 0 Total= 41557672
|
||||
MaxDsk= -1 SrtSym= T ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 4.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 4 MOrb= 4 LenV= 32346923
|
||||
LASXX= 1442880 LTotXX= 1442880 LenRXX= 2849306
|
||||
LTotAB= 1406426 MaxLAS= 12428640 LenRXY= 0
|
||||
NonZer= 4292186 LenScr= 6881280 LnRSAI= 12428640
|
||||
LnScr1= 19005440 LExtra= 0 Total= 41164666
|
||||
MaxDsk= -1 SrtSym= T ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 4.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.2580453902D-01 E2= -0.4520835307D-01
|
||||
alpha-beta T2 = 0.1611020290D+00 E2= -0.2876756569D+00
|
||||
beta-beta T2 = 0.2580453902D-01 E2= -0.4520835307D-01
|
||||
ANorm= 0.1101231632D+01
|
||||
E2 = -0.3780923630D+00 EUMP2 = -0.75784615038547D+02
|
||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||
E(PUHF)= -0.75406522675D+02 E(PMP2)= -0.75784615039D+02
|
||||
Leave Link 804 at Mon Apr 1 11:21:43 2019, MaxMem= 33554432 cpu: 130.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 2 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.
|
||||
Would need an additional 122623077 words for in-memory AO integral storage.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 990000000 NMat= 44 IRICut= 70 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 44 NMatS0= 0 NMatT0= 16 NMatD0= 44 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
MP4(R+Q)= -0.26063288D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.3696173D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.3614937819
|
||||
E3= 0.43424021D-01 EROMP3= -0.75741191018D+02
|
||||
E4(SDQ)= -0.34032958D-01 ROMP4(SDQ)= -0.75775223975D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.36073163 E(Corr)= -75.767254306
|
||||
NORM(A)= 0.10904967D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 6.6913767D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.3523927298
|
||||
DE(Corr)= -0.31833267 E(CORR)= -75.724855349 Delta= 4.24D-02
|
||||
NORM(A)= 0.10855471D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 5.1149936D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.3563368189
|
||||
DE(Corr)= -0.32708671 E(CORR)= -75.733609389 Delta=-8.75D-03
|
||||
NORM(A)= 0.10914981D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 3.8348895D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.3596248635
|
||||
DE(Corr)= -0.33501467 E(CORR)= -75.741537344 Delta=-7.93D-03
|
||||
NORM(A)= 0.11346731D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 1.2156182D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.3654561242
|
||||
DE(Corr)= -0.36891226 E(CORR)= -75.775434933 Delta=-3.39D-02
|
||||
NORM(A)= 0.11332426D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 5.9814156D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.3631982707
|
||||
DE(Corr)= -0.35997405 E(CORR)= -75.766496721 Delta= 8.94D-03
|
||||
NORM(A)= 0.11363169D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 7.4666666D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.3639093338
|
||||
DE(Corr)= -0.36381842 E(CORR)= -75.770341092 Delta=-3.84D-03
|
||||
NORM(A)= 0.11378709D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 2.0238148D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.3639204928
|
||||
DE(Corr)= -0.36392312 E(CORR)= -75.770445796 Delta=-1.05D-04
|
||||
NORM(A)= 0.11378028D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 1.2410917D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.3638938156
|
||||
DE(Corr)= -0.36389111 E(CORR)= -75.770413787 Delta= 3.20D-05
|
||||
NORM(A)= 0.11377621D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 5.7794412D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.3639072690
|
||||
DE(Corr)= -0.36390324 E(CORR)= -75.770425920 Delta=-1.21D-05
|
||||
NORM(A)= 0.11377758D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 2.3265723D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.3639099937
|
||||
DE(Corr)= -0.36390376 E(CORR)= -75.770426432 Delta=-5.13D-07
|
||||
NORM(A)= 0.11377958D+01
|
||||
Iteration Nr. 12
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 5.9561944D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.3639106699
|
||||
DE(Corr)= -0.36391041 E(CORR)= -75.770433082 Delta=-6.65D-06
|
||||
NORM(A)= 0.11377984D+01
|
||||
Iteration Nr. 13
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 2.1208128D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.3639108655
|
||||
DE(Corr)= -0.36391067 E(CORR)= -75.770433350 Delta=-2.68D-07
|
||||
NORM(A)= 0.11377981D+01
|
||||
Iteration Nr. 14
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 8.1830844D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.3639104675
|
||||
DE(Corr)= -0.36391052 E(CORR)= -75.770433199 Delta= 1.52D-07
|
||||
NORM(A)= 0.11377973D+01
|
||||
Iteration Nr. 15
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 3.9400500D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.3639103428
|
||||
DE(Corr)= -0.36391042 E(CORR)= -75.770433096 Delta= 1.03D-07
|
||||
NORM(A)= 0.11377966D+01
|
||||
Iteration Nr. 16
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 1.3208092D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.3639102381
|
||||
DE(Corr)= -0.36391027 E(CORR)= -75.770432946 Delta= 1.49D-07
|
||||
NORM(A)= 0.11377964D+01
|
||||
Iteration Nr. 17
|
||||
**********************
|
||||
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||||
Norm of the A-vectors is 4.4050486D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.3639102429
|
||||
DE(Corr)= -0.36391025 E(CORR)= -75.770432924 Delta= 2.27D-08
|
||||
NORM(A)= 0.11377964D+01
|
||||
CI/CC converged in 17 iterations to DelEn= 2.27D-08 Conv= 1.00D-07 ErrA1= 4.41D-07 Conv= 1.00D-05
|
||||
Dominant configurations:
|
||||
***********************
|
||||
Spin Case I J A B Value
|
||||
ABAB 4 4 7 7 -0.281718D+00
|
||||
Largest amplitude= 2.82D-01
|
9
G09/C2/C2_vdz.inp
Normal file
9
G09/C2/C2_vdz.inp
Normal file
@ -0,0 +1,9 @@
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
C,1,CC
|
||||
|
||||
CC=1.2425
|
9
G09/C2/C2_vqz.inp
Normal file
9
G09/C2/C2_vqz.inp
Normal file
@ -0,0 +1,9 @@
|
||||
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
C,1,CC
|
||||
|
||||
CC=1.2425
|
9
G09/C2/C2_vtz.inp
Normal file
9
G09/C2/C2_vtz.inp
Normal file
@ -0,0 +1,9 @@
|
||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
C,1,CC
|
||||
|
||||
CC=1.2425
|
8
G09/C2/C_v5z.inp
Normal file
8
G09/C2/C_v5z.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
C
|
||||
|
||||
|
8
G09/C2/C_vdz.inp
Normal file
8
G09/C2/C_vdz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
C
|
||||
|
||||
|
8
G09/C2/C_vqz.inp
Normal file
8
G09/C2/C_vqz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
C
|
||||
|
||||
|
8
G09/C2/C_vtz.inp
Normal file
8
G09/C2/C_vtz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
C
|
||||
|
||||
|
10
G09/C2/run_g09.sh
Executable file
10
G09/C2/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls *.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
0
G09/C2/slurm-42372.out
Normal file
0
G09/C2/slurm-42372.out
Normal file
9
G09/F2/F2_v5z.inp
Normal file
9
G09/F2/F2_v5z.inp
Normal file
@ -0,0 +1,9 @@
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
F,1,FF
|
||||
|
||||
FF=1.38792514
|
18403
G09/F2/F2_v5z.out
Normal file
18403
G09/F2/F2_v5z.out
Normal file
File diff suppressed because it is too large
Load Diff
9
G09/F2/F2_vdz.inp
Normal file
9
G09/F2/F2_vdz.inp
Normal file
@ -0,0 +1,9 @@
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
F,1,FF
|
||||
|
||||
FF=1.38792514
|
1237
G09/F2/F2_vdz.out
Normal file
1237
G09/F2/F2_vdz.out
Normal file
File diff suppressed because it is too large
Load Diff
9
G09/F2/F2_vqz.inp
Normal file
9
G09/F2/F2_vqz.inp
Normal file
@ -0,0 +1,9 @@
|
||||
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
F,1,FF
|
||||
|
||||
FF=1.38792514
|
624
G09/F2/F2_vqz.out
Normal file
624
G09/F2/F2_vqz.out
Normal file
@ -0,0 +1,624 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=F2_vqz.inp
|
||||
Output=F2_vqz.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42318/Gau-40800.inp" -scrdir="/mnt/beegfs/tmpdir/42318/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40801.
|
||||
|
||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||
Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 09 program. It is based on
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 09, Revision D.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||
|
||||
******************************************
|
||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||
1-Apr-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||
-------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Apr 1 13:05:54 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 1
|
||||
F
|
||||
F 1 FF
|
||||
Variables:
|
||||
FF 1.38793
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 19 19
|
||||
AtmWgt= 18.9984033 18.9984033
|
||||
NucSpn= 1 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= 0.0000000 0.0000000
|
||||
NMagM= 2.6288670 2.6288670
|
||||
AtZNuc= 9.0000000 9.0000000
|
||||
Leave Link 101 at Mon Apr 1 13:05:55 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 9 0 0.000000 0.000000 0.000000
|
||||
2 9 0 0.000000 0.000000 1.387925
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry F2
|
||||
Framework group D*H[C*(F.F)]
|
||||
Deg. of freedom 1
|
||||
Full point group D*H NOp 8
|
||||
Largest Abelian subgroup D2H NOp 8
|
||||
Largest concise Abelian subgroup C2 NOp 2
|
||||
Standard orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 9 0 0.000000 0.000000 0.693963
|
||||
2 9 0 0.000000 0.000000 -0.693963
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
|
||||
Leave Link 202 at Mon Apr 1 13:05:55 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVQZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 6 primitive shells out of 66 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
|
||||
0.7453000000D+05 0.2873600224D-03
|
||||
0.1117000000D+05 0.2212038553D-02
|
||||
0.2543000000D+04 0.1171492028D-01
|
||||
0.7210000000D+03 0.4706365356D-01
|
||||
0.2359000000D+03 0.1588429298D+00
|
||||
0.8560000000D+02 0.3885366083D+00
|
||||
0.3355000000D+02 0.6570324899D+00
|
||||
0.5915000000D+01 -0.5118788342D+00
|
||||
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
|
||||
0.1117000000D+05 -0.1141274556D-04
|
||||
0.7210000000D+03 -0.5115026431D-03
|
||||
0.2359000000D+03 -0.2370727647D-02
|
||||
0.8560000000D+02 -0.2583561698D-01
|
||||
0.3355000000D+02 -0.1101023293D+00
|
||||
0.1393000000D+02 -0.4731854536D+00
|
||||
0.5915000000D+01 -0.4549122484D+00
|
||||
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
|
||||
0.1843000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773
|
||||
0.7124000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.311399203773
|
||||
0.2637000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.311399203773
|
||||
0.8039000000D+02 0.3138418892D-01
|
||||
0.1863000000D+02 0.2185767586D+00
|
||||
0.5694000000D+01 0.8332559023D+00
|
||||
Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.311399203773
|
||||
0.1953000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.311399203773
|
||||
0.6702000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.311399203773
|
||||
0.2166000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.311399203773
|
||||
0.5014000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.311399203773
|
||||
0.1725000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.311399203773
|
||||
0.5860000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.311399203773
|
||||
0.3562000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.311399203773
|
||||
0.1148000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 1.311399203773
|
||||
0.2376000000D+01 0.1000000000D+01
|
||||
Atom F2 Shell 16 S 8 bf 56 - 56 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.7453000000D+05 0.2873600224D-03
|
||||
0.1117000000D+05 0.2212038553D-02
|
||||
0.2543000000D+04 0.1171492028D-01
|
||||
0.7210000000D+03 0.4706365356D-01
|
||||
0.2359000000D+03 0.1588429298D+00
|
||||
0.8560000000D+02 0.3885366083D+00
|
||||
0.3355000000D+02 0.6570324899D+00
|
||||
0.5915000000D+01 -0.5118788342D+00
|
||||
Atom F2 Shell 17 S 7 bf 57 - 57 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.1117000000D+05 -0.1141274556D-04
|
||||
0.7210000000D+03 -0.5115026431D-03
|
||||
0.2359000000D+03 -0.2370727647D-02
|
||||
0.8560000000D+02 -0.2583561698D-01
|
||||
0.3355000000D+02 -0.1101023293D+00
|
||||
0.1393000000D+02 -0.4731854536D+00
|
||||
0.5915000000D+01 -0.4549122484D+00
|
||||
Atom F2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.1843000000D+01 0.1000000000D+01
|
||||
Atom F2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.7124000000D+00 0.1000000000D+01
|
||||
Atom F2 Shell 20 S 1 bf 60 - 60 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.2637000000D+00 0.1000000000D+01
|
||||
Atom F2 Shell 21 P 3 bf 61 - 63 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.8039000000D+02 0.3138418892D-01
|
||||
0.1863000000D+02 0.2185767586D+00
|
||||
0.5694000000D+01 0.8332559023D+00
|
||||
Atom F2 Shell 22 P 1 bf 64 - 66 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.1953000000D+01 0.1000000000D+01
|
||||
Atom F2 Shell 23 P 1 bf 67 - 69 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.6702000000D+00 0.1000000000D+01
|
||||
Atom F2 Shell 24 P 1 bf 70 - 72 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.2166000000D+00 0.1000000000D+01
|
||||
Atom F2 Shell 25 D 1 bf 73 - 77 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.5014000000D+01 0.1000000000D+01
|
||||
Atom F2 Shell 26 D 1 bf 78 - 82 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.1725000000D+01 0.1000000000D+01
|
||||
Atom F2 Shell 27 D 1 bf 83 - 87 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.5860000000D+00 0.1000000000D+01
|
||||
Atom F2 Shell 28 F 1 bf 88 - 94 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.3562000000D+01 0.1000000000D+01
|
||||
Atom F2 Shell 29 F 1 bf 95 - 101 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.1148000000D+01 0.1000000000D+01
|
||||
Atom F2 Shell 30 G 1 bf 102 - 110 0.000000000000 0.000000000000 -1.311399203773
|
||||
0.2376000000D+01 0.1000000000D+01
|
||||
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 8 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 16 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 16 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 8 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 30 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 16 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 16 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 22 symmetry adapted basis functions of AG symmetry.
|
||||
There are 7 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 13 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 13 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 7 symmetry adapted basis functions of AU symmetry.
|
||||
There are 22 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 13 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 13 symmetry adapted basis functions of B3U symmetry.
|
||||
110 basis functions, 178 primitive gaussians, 140 cartesian basis functions
|
||||
9 alpha electrons 9 beta electrons
|
||||
nuclear repulsion energy 30.8830445249 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Apr 1 13:05:55 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
One-electron integral symmetry used in STVInt
|
||||
NBasis= 110 RedAO= T EigKep= 6.08D-03 NBF= 22 7 13 13 7 22 13 13
|
||||
NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 22 7 13 13 7 22 13 13
|
||||
Leave Link 302 at Mon Apr 1 13:05:55 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Apr 1 13:05:55 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -198.730394690808
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||||
(PIG)
|
||||
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG)
|
||||
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
|
||||
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
|
||||
(PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PHIU)
|
||||
(PHIU) (SGG) (PHIG) (PHIG) (SGU) (DLTU) (DLTU)
|
||||
(DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (PIU)
|
||||
(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU)
|
||||
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (?A) (?A) (?B)
|
||||
(?B) (PHIG) (PHIG) (DLTU) (DLTU) (PIU) (PIU) (PIG)
|
||||
(PIG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
||||
(PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (DLTU)
|
||||
(DLTU) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
|
||||
(PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
|
||||
(SGG) (SGU)
|
||||
The electronic state of the initial guess is 1-SGG.
|
||||
Leave Link 401 at Mon Apr 1 13:05:56 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23285649.
|
||||
IVT= 79522 IEndB= 79522 NGot= 33554432 MDV= 28725733
|
||||
LenX= 28725733 LenY= 28705692
|
||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||
Requested convergence on MAX density matrix=1.00D-06.
|
||||
Requested convergence on energy=1.00D-06.
|
||||
No special actions if energy rises.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -198.734405890131
|
||||
DIIS: error= 1.09D-01 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -198.734405890131 IErMin= 1 ErrMin= 1.09D-01
|
||||
ErrMax= 1.09D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-01 BMatP= 2.42D-01
|
||||
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.758 Goal= None Shift= 0.000
|
||||
GapD= 0.758 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=8.97D-04 MaxDP=1.91D-02 OVMax= 3.71D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -198.751978475349 Delta-E= -0.017572585218 Rises=F Damp=T
|
||||
DIIS: error= 5.58D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -198.751978475349 IErMin= 2 ErrMin= 5.58D-02
|
||||
ErrMax= 5.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-02 BMatP= 2.42D-01
|
||||
IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01
|
||||
Coeff-Com: -0.107D+01 0.207D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.472D+00 0.147D+01
|
||||
Gap= 0.762 Goal= None Shift= 0.000
|
||||
RMSDP=4.83D-04 MaxDP=1.08D-02 DE=-1.76D-02 OVMax= 6.87D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -198.771034204142 Delta-E= -0.019055728793 Rises=F Damp=F
|
||||
DIIS: error= 2.26D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -198.771034204142 IErMin= 3 ErrMin= 2.26D-03
|
||||
ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 6.60D-02
|
||||
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02
|
||||
Coeff-Com: 0.110D+00-0.250D+00 0.114D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.108D+00-0.245D+00 0.114D+01
|
||||
Gap= 0.767 Goal= None Shift= 0.000
|
||||
RMSDP=5.91D-05 MaxDP=1.04D-03 DE=-1.91D-02 OVMax= 2.82D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -198.771137444704 Delta-E= -0.000103240562 Rises=F Damp=F
|
||||
DIIS: error= 6.08D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -198.771137444704 IErMin= 4 ErrMin= 6.08D-04
|
||||
ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 1.57D-04
|
||||
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03
|
||||
Coeff-Com: 0.273D-01-0.532D-01-0.867D-02 0.103D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.271D-01-0.529D-01-0.862D-02 0.103D+01
|
||||
Gap= 0.767 Goal= None Shift= 0.000
|
||||
RMSDP=9.42D-06 MaxDP=1.61D-04 DE=-1.03D-04 OVMax= 7.58D-04
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -198.771140622392 Delta-E= -0.000003177688 Rises=F Damp=F
|
||||
DIIS: error= 8.18D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -198.771140622392 IErMin= 5 ErrMin= 8.18D-05
|
||||
ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 4.91D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.284D-02 0.696D-02-0.505D-01 0.130D+00 0.917D+00
|
||||
Coeff: -0.284D-02 0.696D-02-0.505D-01 0.130D+00 0.917D+00
|
||||
Gap= 0.767 Goal= None Shift= 0.000
|
||||
RMSDP=2.07D-06 MaxDP=3.37D-05 DE=-3.18D-06 OVMax= 8.87D-05
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -198.771140751007 Delta-E= -0.000000128615 Rises=F Damp=F
|
||||
DIIS: error= 8.97D-06 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -198.771140751007 IErMin= 6 ErrMin= 8.97D-06
|
||||
ErrMax= 8.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.97D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.880D-04-0.419D-03 0.932D-02-0.377D-01-0.181D+00 0.121D+01
|
||||
Coeff: 0.880D-04-0.419D-03 0.932D-02-0.377D-01-0.181D+00 0.121D+01
|
||||
Gap= 0.767 Goal= None Shift= 0.000
|
||||
RMSDP=3.74D-07 MaxDP=6.84D-06 DE=-1.29D-07 OVMax= 2.29D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -198.771140753488 Delta-E= -0.000000002482 Rises=F Damp=F
|
||||
DIIS: error= 9.52D-07 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -198.771140753488 IErMin= 7 ErrMin= 9.52D-07
|
||||
ErrMax= 9.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 2.05D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.619D-04-0.960D-04-0.909D-03 0.501D-02 0.223D-01-0.221D+00
|
||||
Coeff-Com: 0.119D+01
|
||||
Coeff: 0.619D-04-0.960D-04-0.909D-03 0.501D-02 0.223D-01-0.221D+00
|
||||
Coeff: 0.119D+01
|
||||
Gap= 0.767 Goal= None Shift= 0.000
|
||||
RMSDP=3.35D-08 MaxDP=4.88D-07 DE=-2.48D-09 OVMax= 2.12D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -198.771140753512 Delta-E= -0.000000000024 Rises=F Damp=F
|
||||
DIIS: error= 7.42D-08 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -198.771140753512 IErMin= 8 ErrMin= 7.42D-08
|
||||
ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.12D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.302D-05 0.346D-05 0.960D-04-0.518D-03-0.232D-02 0.262D-01
|
||||
Coeff-Com: -0.187D+00 0.116D+01
|
||||
Coeff: -0.302D-05 0.346D-05 0.960D-04-0.518D-03-0.232D-02 0.262D-01
|
||||
Coeff: -0.187D+00 0.116D+01
|
||||
Gap= 0.767 Goal= None Shift= 0.000
|
||||
RMSDP=2.22D-09 MaxDP=4.61D-08 DE=-2.37D-11 OVMax= 1.33D-07
|
||||
|
||||
SCF Done: E(ROHF) = -198.771140754 A.U. after 8 cycles
|
||||
NFock= 8 Conv=0.22D-08 -V/T= 2.0007
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 1.986246850745D+02 PE=-5.382712431955D+02 EE= 1.099923728427D+02
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.0000, after 0.0000
|
||||
Leave Link 502 at Mon Apr 1 13:05:59 2019, MaxMem= 33554432 cpu: 3.5
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 9.18D-05
|
||||
Largest core mixing into a valence orbital is 2.20D-05
|
||||
Largest valence mixing into a core orbital is 9.18D-05
|
||||
Largest core mixing into a valence orbital is 2.20D-05
|
||||
Range of M.O.s used for correlation: 3 110
|
||||
NBasis= 110 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
||||
NROrb= 108 NOA= 7 NOB= 7 NVA= 101 NVB= 101
|
||||
Singles contribution to E2= -0.9290305050D-15
|
||||
Leave Link 801 at Mon Apr 1 13:06:02 2019, MaxMem= 33554432 cpu: 2.4
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 4 MOrb= 7 LenV= 32993092
|
||||
LASXX= 530476 LTotXX= 530476 LenRXX= 1080580
|
||||
LTotAB= 550104 MaxLAS= 4138344 LenRXY= 0
|
||||
NonZer= 1611056 LenScr= 2949120 LnRSAI= 4138344
|
||||
LnScr1= 6553600 LExtra= 0 Total= 14721644
|
||||
MaxDsk= -1 SrtSym= T ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 7.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 4 MOrb= 7 LenV= 32993092
|
||||
LASXX= 530476 LTotXX= 530476 LenRXX= 1011325
|
||||
LTotAB= 480849 MaxLAS= 4138344 LenRXY= 0
|
||||
NonZer= 1541801 LenScr= 2883584 LnRSAI= 4138344
|
||||
LnScr1= 6553600 LExtra= 0 Total= 14586853
|
||||
MaxDsk= -1 SrtSym= T ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 7.
|
||||
(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 = 0.1348699200D-01 E2= -0.6934588083D-01
|
||||
alpha-beta T2 = 0.8313627776D-01 E2= -0.4280769599D+00
|
||||
beta-beta T2 = 0.1348699200D-01 E2= -0.6934588083D-01
|
||||
ANorm= 0.1053617702D+01
|
||||
E2 = -0.5667687216D+00 EUMP2 = -0.19933790947510D+03
|
||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||
E(PUHF)= -0.19877114075D+03 E(PMP2)= -0.19933790948D+03
|
||||
Leave Link 804 at Mon Apr 1 13:06:14 2019, MaxMem= 33554432 cpu: 11.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 2 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=23167290.
|
||||
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= 6105 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= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
MP4(R+Q)= 0.88910469D-02
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 9.3328176D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.5545492679
|
||||
E3= 0.35976617D-02 EROMP3= -0.19933431181D+03
|
||||
E4(SDQ)= -0.58702616D-02 ROMP4(SDQ)= -0.19934018208D+03
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.55428001 E(Corr)= -199.32542077
|
||||
NORM(A)= 0.10498102D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 4.3208022D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.5533447304
|
||||
DE(Corr)= -0.55098913 E(CORR)= -199.32212988 Delta= 3.29D-03
|
||||
NORM(A)= 0.10495975D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 2.9138652D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.5601136970
|
||||
DE(Corr)= -0.55603394 E(CORR)= -199.32717469 Delta=-5.04D-03
|
||||
NORM(A)= 0.10521804D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 2.2498789D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.5677890194
|
||||
DE(Corr)= -0.55846852 E(CORR)= -199.32960927 Delta=-2.43D-03
|
||||
NORM(A)= 0.10587198D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 3.8279236D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.5669913012
|
||||
DE(Corr)= -0.56842127 E(CORR)= -199.33956202 Delta=-9.95D-03
|
||||
NORM(A)= 0.10579199D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 9.1162322D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.5671699029
|
||||
DE(Corr)= -0.56684885 E(CORR)= -199.33798961 Delta= 1.57D-03
|
||||
NORM(A)= 0.10581682D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 1.3836913D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.5671652131
|
||||
DE(Corr)= -0.56716695 E(CORR)= -199.33830770 Delta=-3.18D-04
|
||||
NORM(A)= 0.10581763D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 7.3374203D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.5671705729
|
||||
DE(Corr)= -0.56716993 E(CORR)= -199.33831068 Delta=-2.98D-06
|
||||
NORM(A)= 0.10581742D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 2.0420437D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.5671671259
|
||||
DE(Corr)= -0.56716570 E(CORR)= -199.33830645 Delta= 4.23D-06
|
||||
NORM(A)= 0.10581738D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 7.3458118D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.5671682107
|
||||
DE(Corr)= -0.56716708 E(CORR)= -199.33830783 Delta=-1.38D-06
|
||||
NORM(A)= 0.10581748D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 2.6999447D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.5671676302
|
||||
DE(Corr)= -0.56716744 E(CORR)= -199.33830819 Delta=-3.65D-07
|
||||
NORM(A)= 0.10581750D+01
|
||||
Iteration Nr. 12
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 4.9403421D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.5671678404
|
||||
DE(Corr)= -0.56716782 E(CORR)= -199.33830857 Delta=-3.80D-07
|
||||
NORM(A)= 0.10581750D+01
|
||||
Iteration Nr. 13
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 49 NAA= 21 NBB= 21.
|
||||
Norm of the A-vectors is 2.0745246D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.5671677655
|
||||
DE(Corr)= -0.56716775 E(CORR)= -199.33830850 Delta= 7.09D-08
|
||||
NORM(A)= 0.10581750D+01
|
||||
CI/CC converged in 13 iterations to DelEn= 7.09D-08 Conv= 1.00D-07 ErrA1= 2.07D-06 Conv= 1.00D-05
|
||||
Dominant configurations:
|
||||
***********************
|
||||
Spin Case I J A B Value
|
||||
ABAB 7 7 10 10 -0.148059D+00
|
||||
Largest amplitude= 1.48D-01
|
9
G09/F2/F2_vtz.inp
Normal file
9
G09/F2/F2_vtz.inp
Normal file
@ -0,0 +1,9 @@
|
||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
F,1,FF
|
||||
|
||||
FF=1.38792514
|
8
G09/F2/F_v5z.inp
Normal file
8
G09/F2/F_v5z.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
F
|
||||
|
||||
|
571
G09/F2/F_v5z.out
Normal file
571
G09/F2/F_v5z.out
Normal file
@ -0,0 +1,571 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=F_v5z.inp
|
||||
Output=F_v5z.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-40884.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40885.
|
||||
|
||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||
Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 09 program. It is based on
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 09, Revision D.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||
|
||||
******************************************
|
||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||
1-Apr-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
-------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Apr 1 13:19:02 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
F
|
||||
|
||||
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1
|
||||
IAtWgt= 19
|
||||
AtmWgt= 18.9984033
|
||||
NucSpn= 1
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 2.6288670
|
||||
AtZNuc= 9.0000000
|
||||
Leave Link 101 at Mon Apr 1 13:19:02 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 9 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry F(2)
|
||||
Framework group OH[O(F)]
|
||||
Deg. of freedom 0
|
||||
Full point group OH NOp 48
|
||||
Largest Abelian subgroup D2H NOp 8
|
||||
Largest concise Abelian subgroup C1 NOp 1
|
||||
Standard orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 9 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Mon Apr 1 13:19:03 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pV5Z (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 4 primitive shells out of 42 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom F1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2114000000D+06 0.4605822685D-04
|
||||
0.3166000000D+05 0.3525048277D-03
|
||||
0.7202000000D+04 0.1868892251D-02
|
||||
0.2040000000D+04 0.7803531909D-02
|
||||
0.6664000000D+03 0.2767040468D-01
|
||||
0.2420000000D+03 0.8285532884D-01
|
||||
0.9553000000D+02 0.2054285749D+00
|
||||
0.4023000000D+02 0.3788492487D+00
|
||||
0.1772000000D+02 0.4150473070D+00
|
||||
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2040000000D+04 -0.5245735565D-04
|
||||
0.6664000000D+03 -0.3031187592D-03
|
||||
0.2420000000D+03 -0.2995108843D-02
|
||||
0.9553000000D+02 -0.1654697417D-01
|
||||
0.4023000000D+02 -0.8659899077D-01
|
||||
0.1772000000D+02 -0.3005950507D+00
|
||||
0.8005000000D+01 -0.6468624761D+00
|
||||
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3538000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1458000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||
0.5887000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2324000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2419000000D+03 0.6360842762D-02
|
||||
0.5717000000D+02 0.5112797166D-01
|
||||
0.1813000000D+02 0.2415342769D+00
|
||||
0.6624000000D+01 0.7857672218D+00
|
||||
Atom F1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2622000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1057000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4176000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1574000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
|
||||
0.7760000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3032000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1185000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4630000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
|
||||
0.5398000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2078000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8000000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4338000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1513000000D+01 0.1000000000D+01
|
||||
Atom F1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2995000000D+01 0.1000000000D+01
|
||||
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 20 symmetry adapted basis functions of AG symmetry.
|
||||
There are 8 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 5 symmetry adapted basis functions of AU symmetry.
|
||||
There are 14 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 14 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 14 symmetry adapted basis functions of B3U symmetry.
|
||||
91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
|
||||
5 alpha electrons 4 beta electrons
|
||||
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Apr 1 13:19:03 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 91 RedAO= T EigKep= 2.20D-02 NBF= 20 8 8 8 5 14 14 14
|
||||
NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
|
||||
Leave Link 302 at Mon Apr 1 13:19:03 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Apr 1 13:19:03 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.57D-01 ExpMax= 2.11D+05 ExpMxC= 6.66D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -99.2738379037268
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
|
||||
(EG) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A)
|
||||
(A2U) (?A) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
|
||||
(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
|
||||
(T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A) (?A)
|
||||
(?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U)
|
||||
(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EU)
|
||||
(EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||
(T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (?A) (A2U)
|
||||
(?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G)
|
||||
Leave Link 401 at Mon Apr 1 13:19:04 2019, MaxMem= 33554432 cpu: 0.5
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=25331683.
|
||||
IVT= 68819 IEndB= 68819 NGot= 33554432 MDV= 31245575
|
||||
LenX= 31245575 LenY= 31229258
|
||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||
Requested convergence on MAX density matrix=1.00D-06.
|
||||
Requested convergence on energy=1.00D-06.
|
||||
No special actions if energy rises.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.3950924308603
|
||||
DIIS: error= 8.72D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -99.3950924308603 IErMin= 1 ErrMin= 8.72D-02
|
||||
ErrMax= 8.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
|
||||
IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.691 Goal= None Shift= 0.000
|
||||
GapD= 0.691 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=1.01D-03 MaxDP=3.64D-02 OVMax= 8.64D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.4096707209622 Delta-E= -0.014578290102 Rises=F Damp=F
|
||||
DIIS: error= 1.31D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -99.4096707209622 IErMin= 2 ErrMin= 1.31D-02
|
||||
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-03 BMatP= 1.26D-01
|
||||
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
|
||||
Coeff-Com: 0.194D-03 0.100D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.169D-03 0.100D+01
|
||||
Gap= 0.641 Goal= None Shift= 0.000
|
||||
RMSDP=4.67D-04 MaxDP=2.20D-02 DE=-1.46D-02 OVMax= 4.16D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.4106621445726 Delta-E= -0.000991423610 Rises=F Damp=F
|
||||
DIIS: error= 8.87D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -99.4106621445726 IErMin= 3 ErrMin= 8.87D-03
|
||||
ErrMax= 8.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-04 BMatP= 2.98D-03
|
||||
IDIUse=3 WtCom= 9.11D-01 WtEn= 8.87D-02
|
||||
Coeff-Com: -0.215D-01 0.361D+00 0.661D+00
|
||||
Coeff-En: 0.000D+00 0.252D+00 0.748D+00
|
||||
Coeff: -0.196D-01 0.351D+00 0.669D+00
|
||||
Gap= 0.659 Goal= None Shift= 0.000
|
||||
RMSDP=1.73D-04 MaxDP=8.21D-03 DE=-9.91D-04 OVMax= 1.60D-02
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.4111696762539 Delta-E= -0.000507531681 Rises=F Damp=F
|
||||
DIIS: error= 3.22D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -99.4111696762539 IErMin= 4 ErrMin= 3.22D-04
|
||||
ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 9.37D-04
|
||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
|
||||
Coeff-Com: 0.263D-02-0.570D-01-0.722D-01 0.113D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.262D-02-0.568D-01-0.720D-01 0.113D+01
|
||||
Gap= 0.658 Goal= None Shift= 0.000
|
||||
RMSDP=7.78D-06 MaxDP=2.70D-04 DE=-5.08D-04 OVMax= 2.41D-04
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.4111704609090 Delta-E= -0.000000784655 Rises=F Damp=F
|
||||
DIIS: error= 5.65D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -99.4111704609090 IErMin= 5 ErrMin= 5.65D-05
|
||||
ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.33D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.687D-03-0.133D-01-0.187D-01 0.157D+00 0.875D+00
|
||||
Coeff: 0.687D-03-0.133D-01-0.187D-01 0.157D+00 0.875D+00
|
||||
Gap= 0.658 Goal= None Shift= 0.000
|
||||
RMSDP=2.02D-06 MaxDP=1.26D-04 DE=-7.85D-07 OVMax= 1.28D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.4111704808967 Delta-E= -0.000000019988 Rises=F Damp=F
|
||||
DIIS: error= 9.04D-06 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -99.4111704808967 IErMin= 6 ErrMin= 9.04D-06
|
||||
ErrMax= 9.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 2.89D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.468D-04 0.117D-02 0.728D-03-0.280D-01-0.313D-01 0.106D+01
|
||||
Coeff: -0.468D-04 0.117D-02 0.728D-03-0.280D-01-0.313D-01 0.106D+01
|
||||
Gap= 0.658 Goal= None Shift= 0.000
|
||||
RMSDP=2.02D-07 MaxDP=8.78D-06 DE=-2.00D-08 OVMax= 1.76D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.4111704814085 Delta-E= -0.000000000512 Rises=F Damp=F
|
||||
DIIS: error= 1.16D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -99.4111704814085 IErMin= 7 ErrMin= 1.16D-06
|
||||
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 6.17D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.245D-05-0.839D-04-0.559D-04 0.384D-02-0.102D-01-0.178D+00
|
||||
Coeff-Com: 0.118D+01
|
||||
Coeff: 0.245D-05-0.839D-04-0.559D-04 0.384D-02-0.102D-01-0.178D+00
|
||||
Coeff: 0.118D+01
|
||||
Gap= 0.658 Goal= None Shift= 0.000
|
||||
RMSDP=3.40D-08 MaxDP=8.81D-07 DE=-5.12D-10 OVMax= 1.57D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.4111704814187 Delta-E= -0.000000000010 Rises=F Damp=F
|
||||
DIIS: error= 3.93D-08 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -99.4111704814187 IErMin= 8 ErrMin= 3.93D-08
|
||||
ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-14 BMatP= 1.34D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.267D-06-0.513D-05-0.541D-05 0.389D-04 0.136D-03 0.242D-02
|
||||
Coeff-Com: -0.755D-01 0.107D+01
|
||||
Coeff: 0.267D-06-0.513D-05-0.541D-05 0.389D-04 0.136D-03 0.242D-02
|
||||
Coeff: -0.755D-01 0.107D+01
|
||||
Gap= 0.658 Goal= None Shift= 0.000
|
||||
RMSDP=2.47D-09 MaxDP=7.35D-08 DE=-1.02D-11 OVMax= 7.72D-08
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -99.4111704814 A.U. after 8 cycles
|
||||
NFock= 8 Conv=0.25D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 9.941129368962D+01 PE=-2.386655127517D+02 EE= 3.984304858071D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Mon Apr 1 13:19:11 2019, MaxMem= 33554432 cpu: 6.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
ExpMin= 1.57D-01 ExpMax= 2.11D+05 ExpMxC= 6.66D+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 9.57D-05
|
||||
Largest core mixing into a valence orbital is 1.41D-05
|
||||
Largest valence mixing into a core orbital is 1.12D-04
|
||||
Largest core mixing into a valence orbital is 3.07D-05
|
||||
Range of M.O.s used for correlation: 2 91
|
||||
NBasis= 91 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
||||
NROrb= 90 NOA= 4 NOB= 3 NVA= 86 NVB= 87
|
||||
Singles contribution to E2= -0.3548864933D-02
|
||||
Leave Link 801 at Mon Apr 1 13:19:15 2019, MaxMem= 33554432 cpu: 4.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 4 LenV= 33025568
|
||||
LASXX= 177067 LTotXX= 177067 LenRXX= 177067
|
||||
LTotAB= 184967 MaxLAS= 2880360 LenRXY= 2880360
|
||||
NonZer= 3107160 LenScr= 5242880 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 8300307
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 4.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 2 MOrb= 3 LenV= 33025568
|
||||
LASXX= 133809 LTotXX= 133809 LenRXX= 2160270
|
||||
LTotAB= 127449 MaxLAS= 2160270 LenRXY= 127449
|
||||
NonZer= 2330370 LenScr= 3932160 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 6219879
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 3.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.5568938582D-02 E2= -0.3598445155D-01
|
||||
alpha-beta T2 = 0.2571914827D-01 E2= -0.1793322220D+00
|
||||
beta-beta T2 = 0.2789380218D-02 E2= -0.1713499289D-01
|
||||
ANorm= 0.1017354576D+01
|
||||
E2 = -0.2360005314D+00 EUMP2 = -0.99647171012783D+02
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.99411170481D+02 E(PMP2)= -0.99647171013D+02
|
||||
Leave Link 804 at Mon Apr 1 13:19:35 2019, MaxMem= 33554432 cpu: 17.9
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 1 NFV= 0.
|
||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||
Using original routines for 1st iteration, S=T.
|
||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
MP4(R+Q)= 0.10826338D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.5029007D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2331929537
|
||||
E3= -0.79957937D-02 EROMP3= -0.99655166806D+02
|
||||
E4(SDQ)= -0.15976853D-03 ROMP4(SDQ)= -0.99655326575D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.23315813 E(Corr)= -99.644328611
|
||||
NORM(A)= 0.10167836D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 8.3940501D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2347323283
|
||||
DE(Corr)= -0.24102027 E(CORR)= -99.652190755 Delta=-7.86D-03
|
||||
NORM(A)= 0.10170630D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 7.1209564D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2379164735
|
||||
DE(Corr)= -0.24151903 E(CORR)= -99.652689512 Delta=-4.99D-04
|
||||
NORM(A)= 0.10178143D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 5.0113162D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2486549990
|
||||
DE(Corr)= -0.24234595 E(CORR)= -99.653516433 Delta=-8.27D-04
|
||||
NORM(A)= 0.10212837D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 3.3391310D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2433017416
|
||||
DE(Corr)= -0.24555473 E(CORR)= -99.656725214 Delta=-3.21D-03
|
||||
NORM(A)= 0.10194518D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 7.8360051D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.2442815360
|
||||
DE(Corr)= -0.24398526 E(CORR)= -99.655155738 Delta= 1.57D-03
|
||||
NORM(A)= 0.10197838D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 2.6928044D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.2442790466
|
||||
DE(Corr)= -0.24428027 E(CORR)= -99.655450747 Delta=-2.95D-04
|
||||
NORM(A)= 0.10197826D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 7.0724208D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.2442797945
|
||||
DE(Corr)= -0.24428010 E(CORR)= -99.655450585 Delta= 1.63D-07
|
||||
NORM(A)= 0.10197815D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 2.2912464D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.2442797017
|
||||
DE(Corr)= -0.24427960 E(CORR)= -99.655450083 Delta= 5.01D-07
|
||||
NORM(A)= 0.10197815D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 7.1410827D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.2442797407
|
||||
DE(Corr)= -0.24427967 E(CORR)= -99.655450152 Delta=-6.94D-08
|
||||
NORM(A)= 0.10197816D+01
|
||||
CI/CC converged in 10 iterations to DelEn=-6.94D-08 Conv= 1.00D-07 ErrA1= 7.14D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 2.41D-02
|
8
G09/F2/F_vdz.inp
Normal file
8
G09/F2/F_vdz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
F
|
||||
|
||||
|
8
G09/F2/F_vqz.inp
Normal file
8
G09/F2/F_vqz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
F
|
||||
|
||||
|
8
G09/F2/F_vtz.inp
Normal file
8
G09/F2/F_vtz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
F
|
||||
|
||||
|
10
G09/F2/run_at.sh
Executable file
10
G09/F2/run_at.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls F_v*.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
10
G09/F2/run_g09.sh
Executable file
10
G09/F2/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls *.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
0
G09/F2/slurm-42318.out
Normal file
0
G09/F2/slurm-42318.out
Normal file
0
G09/F2/slurm-42437.out
Normal file
0
G09/F2/slurm-42437.out
Normal file
8
G09/N2/N_v5z.inp
Normal file
8
G09/N2/N_v5z.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
N
|
||||
|
||||
|
5342
G09/N2/N_v5z.out
Normal file
5342
G09/N2/N_v5z.out
Normal file
File diff suppressed because it is too large
Load Diff
8
G09/N2/N_vdz.inp
Normal file
8
G09/N2/N_vdz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
N
|
||||
|
||||
|
781
G09/N2/N_vdz.out
Normal file
781
G09/N2/N_vdz.out
Normal file
@ -0,0 +1,781 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=N_vdz.inp
|
||||
Output=N_vdz.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42438/Gau-25296.inp" -scrdir="/mnt/beegfs/tmpdir/42438/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25297.
|
||||
|
||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||
Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 09 program. It is based on
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 09, Revision D.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||
|
||||
******************************************
|
||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||
1-Apr-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Apr 1 13:25:34 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 4
|
||||
N
|
||||
|
||||
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1
|
||||
IAtWgt= 14
|
||||
AtmWgt= 14.0030740
|
||||
NucSpn= 2
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 2.0440000
|
||||
NMagM= 0.4037610
|
||||
AtZNuc= 7.0000000
|
||||
Leave Link 101 at Mon Apr 1 13:25:35 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 7 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry N(4)
|
||||
Framework group OH[O(N)]
|
||||
Deg. of freedom 0
|
||||
Full point group OH NOp 48
|
||||
Largest Abelian subgroup D2H NOp 8
|
||||
Largest concise Abelian subgroup C1 NOp 1
|
||||
Standard orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 7 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Mon Apr 1 13:25:35 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 2 primitive shells out of 22 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9046000000D+04 0.7017087426D-03
|
||||
0.1357000000D+04 0.5402998803D-02
|
||||
0.3093000000D+03 0.2747295103D-01
|
||||
0.8773000000D+02 0.1035145797D+00
|
||||
0.2856000000D+02 0.2795865786D+00
|
||||
0.1021000000D+02 0.4513172405D+00
|
||||
0.3838000000D+01 0.2806268749D+00
|
||||
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9046000000D+04 0.7774467966D-05
|
||||
0.3093000000D+03 0.3007420716D-03
|
||||
0.8773000000D+02 -0.2800165487D-02
|
||||
0.2856000000D+02 -0.9897085049D-02
|
||||
0.1021000000D+02 -0.1143311135D+00
|
||||
0.3838000000D+01 -0.1181623826D+00
|
||||
0.7466000000D+00 0.1097868854D+01
|
||||
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2248000000D+00 0.1000000000D+01
|
||||
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1355000000D+02 0.5890567677D-01
|
||||
0.2917000000D+01 0.3204611067D+00
|
||||
0.7973000000D+00 0.7530420618D+00
|
||||
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2185000000D+00 0.1000000000D+01
|
||||
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8170000000D+00 0.1000000000D+01
|
||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||
5 alpha electrons 2 beta electrons
|
||||
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Apr 1 13:25:35 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 5.77D-01 NBF= 5 1 1 1 0 2 2 2
|
||||
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||
Leave Link 302 at Mon Apr 1 13:25:35 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Apr 1 13:25:35 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -54.1284620221583
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||
(T2G)
|
||||
The electronic state of the initial guess is 4-A1G.
|
||||
Leave Link 401 at Mon Apr 1 13:25:35 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||
LenX= 33530566 LenY= 33529684
|
||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||
Requested convergence on MAX density matrix=1.00D-06.
|
||||
Requested convergence on energy=1.00D-06.
|
||||
No special actions if energy rises.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -54.3795573333220
|
||||
DIIS: error= 6.10D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -54.3795573333220 IErMin= 1 ErrMin= 6.10D-02
|
||||
ErrMax= 6.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 2.41D-02
|
||||
IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 1.054 Goal= None Shift= 0.000
|
||||
GapD= 1.054 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=8.78D-03 MaxDP=6.65D-02 OVMax= 2.08D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -54.3872860692760 Delta-E= -0.007728735954 Rises=F Damp=F
|
||||
DIIS: error= 1.05D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -54.3872860692760 IErMin= 2 ErrMin= 1.05D-02
|
||||
ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.41D-02
|
||||
IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
|
||||
Coeff-Com: 0.174D+00 0.826D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.156D+00 0.844D+00
|
||||
Gap= 1.048 Goal= None Shift= 0.000
|
||||
RMSDP=2.83D-03 MaxDP=2.19D-02 DE=-7.73D-03 OVMax= 7.58D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -54.3883821690246 Delta-E= -0.001096099749 Rises=F Damp=F
|
||||
DIIS: error= 1.79D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -54.3883821690246 IErMin= 3 ErrMin= 1.79D-03
|
||||
ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.61D-03
|
||||
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
|
||||
Coeff-Com: -0.105D-01 0.123D+00 0.888D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.104D-01 0.120D+00 0.890D+00
|
||||
Gap= 1.050 Goal= None Shift= 0.000
|
||||
RMSDP=4.09D-04 MaxDP=3.21D-03 DE=-1.10D-03 OVMax= 9.99D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -54.3884142341993 Delta-E= -0.000032065175 Rises=F Damp=F
|
||||
DIIS: error= 1.96D-05 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -54.3884142341993 IErMin= 4 ErrMin= 1.96D-05
|
||||
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.85D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
|
||||
Coeff: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
|
||||
Gap= 1.050 Goal= None Shift= 0.000
|
||||
RMSDP=4.88D-06 MaxDP=4.80D-05 DE=-3.21D-05 OVMax= 2.69D-05
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -54.3884142370218 Delta-E= -0.000000002822 Rises=F Damp=F
|
||||
DIIS: error= 1.19D-07 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -54.3884142370218 IErMin= 5 ErrMin= 1.19D-07
|
||||
ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 3.03D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
|
||||
Coeff: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
|
||||
Gap= 1.050 Goal= None Shift= 0.000
|
||||
RMSDP=2.10D-08 MaxDP=1.72D-07 DE=-2.82D-09 OVMax= 3.62D-08
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -54.3884142370219 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 8.85D-11 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -54.3884142370219 IErMin= 6 ErrMin= 8.85D-11
|
||||
ErrMax= 8.85D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-19 BMatP= 1.63D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 6 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-28
|
||||
Inversion failed. Reducing to 5 matrices.
|
||||
Coeff-Com: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
|
||||
Coeff: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
|
||||
Gap= 1.050 Goal= None Shift= 0.000
|
||||
RMSDP=2.59D-11 MaxDP=1.92D-10 DE=-8.53D-14 OVMax= 8.11D-11
|
||||
|
||||
SCF Done: E(ROHF) = -54.3884142370 A.U. after 6 cycles
|
||||
NFock= 6 Conv=0.26D-10 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 5.438818335516D+01 PE=-1.283379681126D+02 EE= 1.956137052044D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 3.7500, after 3.7500
|
||||
Leave Link 502 at Mon Apr 1 13:25:35 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||
ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 7.54D-05
|
||||
Largest core mixing into a valence orbital is 2.02D-05
|
||||
Largest valence mixing into a core orbital is 1.72D-04
|
||||
Largest core mixing into a valence orbital is 1.17D-04
|
||||
Range of M.O.s used for correlation: 2 14
|
||||
NBasis= 14 NAE= 5 NBE= 2 NFC= 1 NFV= 0
|
||||
NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12
|
||||
Singles contribution to E2= -0.1724185031D-02
|
||||
Leave Link 801 at Mon Apr 1 13:25:36 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 4 LenV= 33387602
|
||||
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
|
||||
NonZer= 7332 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 727541
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 4.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 2 MOrb= 1 LenV= 33387602
|
||||
LASXX= 126 LTotXX= 126 LenRXX= 1560
|
||||
LTotAB= 93 MaxLAS= 1560 LenRXY= 93
|
||||
NonZer= 1833 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 722549
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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 = 0.5767911165D-02 E2= -0.2149795047D-01
|
||||
alpha-beta T2 = 0.1390207399D-01 E2= -0.4983215356D-01
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1010220879D+01
|
||||
E2 = -0.7305428906D-01 EUMP2 = -0.54461468526085D+02
|
||||
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||||
E(PUHF)= -0.54388414237D+02 E(PMP2)= -0.54461468526D+02
|
||||
Leave Link 804 at Mon Apr 1 13:25:36 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 1 NFV= 0.
|
||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||
Using original routines for 1st iteration, S=T.
|
||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
|
||||
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= 105 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= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
MP4(R+Q)= 0.15259515D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 5.9487988D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0720256648
|
||||
E3= -0.14206278D-01 EROMP3= -0.54475674804D+02
|
||||
E4(SDQ)= -0.20633624D-02 ROMP4(SDQ)= -0.54477738166D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.72009826E-01 E(Corr)= -54.460424063
|
||||
NORM(A)= 0.10099150D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 8.1074335D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0734765597
|
||||
DE(Corr)= -0.86010600E-01 E(CORR)= -54.474424837 Delta=-1.40D-02
|
||||
NORM(A)= 0.10103254D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 7.4400726D-02 conv= 1.00D-05.
|
||||
RLE energy= 0.0400342716
|
||||
DE(Corr)= -0.86285568E-01 E(CORR)= -54.474699805 Delta=-2.75D-04
|
||||
NORM(A)= 0.10092941D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 5.8392449D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0826959822
|
||||
DE(Corr)= -0.60744566E-01 E(CORR)= -54.449158803 Delta= 2.55D-02
|
||||
NORM(A)= 0.10131918D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 3.1396479D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0985064582
|
||||
DE(Corr)= -0.88112081E-01 E(CORR)= -54.476526318 Delta=-2.74D-02
|
||||
NORM(A)= 0.10190402D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 4.2851531D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0892516227
|
||||
DE(Corr)= -0.91108991E-01 E(CORR)= -54.479523228 Delta=-3.00D-03
|
||||
NORM(A)= 0.10154618D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 6.5378077D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0893753035
|
||||
DE(Corr)= -0.89359727E-01 E(CORR)= -54.477773964 Delta= 1.75D-03
|
||||
NORM(A)= 0.10155089D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 6.1486308D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0893960722
|
||||
DE(Corr)= -0.89385372E-01 E(CORR)= -54.477799609 Delta=-2.56D-05
|
||||
NORM(A)= 0.10155168D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 3.8870653D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0893880713
|
||||
DE(Corr)= -0.89389641E-01 E(CORR)= -54.477803878 Delta=-4.27D-06
|
||||
NORM(A)= 0.10155138D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 6.4201782D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0893879692
|
||||
DE(Corr)= -0.89387989E-01 E(CORR)= -54.477802226 Delta= 1.65D-06
|
||||
NORM(A)= 0.10155138D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||
NAB= 4 NAA= 6 NBB= 0.
|
||||
Norm of the A-vectors is 6.9301403D-08 conv= 1.00D-05.
|
||||
RLE energy= -0.0893879678
|
||||
DE(Corr)= -0.89387968E-01 E(CORR)= -54.477802205 Delta= 2.06D-08
|
||||
NORM(A)= 0.10155138D+01
|
||||
CI/CC converged in 11 iterations to DelEn= 2.06D-08 Conv= 1.00D-07 ErrA1= 6.93D-08 Conv= 1.00D-05
|
||||
Largest amplitude= 3.96D-02
|
||||
Time for triples= 0.44 seconds.
|
||||
T4(CCSD)= -0.63249250D-03
|
||||
T5(CCSD)= 0.17618923D-05
|
||||
CCSD(T)= -0.54478432936D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Mon Apr 1 13:25:43 2019, MaxMem= 33554432 cpu: 2.7
|
||||
(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 (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G)
|
||||
(EG)
|
||||
The electronic state is 4-A1G.
|
||||
Alpha occ. eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
|
||||
Alpha virt. eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
|
||||
Alpha virt. eigenvalues -- 1.94668 1.94668 1.94668 1.94668
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||
Eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
|
||||
1 1 N 1S 0.99764 -0.22253 0.00000 0.00000 0.00000
|
||||
2 2S 0.01354 0.50008 0.00000 0.00000 0.00000
|
||||
3 3S -0.00347 0.57881 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.67768 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.67768
|
||||
6 4PZ 0.00000 0.00000 0.67768 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.46221 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.46221
|
||||
9 5PZ 0.00000 0.00000 0.46221 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
|
||||
Eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
|
||||
1 1 N 1S 0.00000 0.00000 0.00000 -0.06783 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 1.58436 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 -1.54467 0.00000
|
||||
4 4PX 0.00000 0.00000 -0.95687 0.00000 0.00000
|
||||
5 4PY 0.00000 -0.95687 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.95687 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 1.07759 0.00000 0.00000
|
||||
8 5PY 0.00000 1.07759 0.00000 0.00000 0.00000
|
||||
9 5PZ 1.07759 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.99798
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.06348
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 1.94668 1.94668 1.94668 1.94668
|
||||
1 1 N 1S 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 -0.06348
|
||||
11 6D+1 0.00000 1.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 1.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.99798
|
||||
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 1.04481
|
||||
2 2S -0.09778 0.25026
|
||||
3 3S -0.13227 0.28940 0.33504
|
||||
4 4PX 0.00000 0.00000 0.00000 0.45925
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31323 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31323
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.45925
|
||||
7 5PX 0.00000 0.21364
|
||||
8 5PY 0.00000 0.00000 0.21364
|
||||
9 5PZ 0.31323 0.00000 0.00000 0.21364
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 1.04481
|
||||
2 2S -0.09778 0.25026
|
||||
3 3S -0.13227 0.28940 0.33504
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 2.08963
|
||||
2 2S -0.04232 0.50052
|
||||
3 3S -0.04807 0.46029 0.67007
|
||||
4 4PX 0.00000 0.00000 0.00000 0.45925
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.16356 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16356
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.45925
|
||||
7 5PX 0.00000 0.21364
|
||||
8 5PY 0.00000 0.00000 0.21364
|
||||
9 5PZ 0.16356 0.00000 0.00000 0.21364
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 N 1S 1.99923 0.99962 0.99962 0.00000
|
||||
2 2S 0.91848 0.45924 0.45924 0.00000
|
||||
3 3S 1.08228 0.54114 0.54114 0.00000
|
||||
4 4PX 0.62280 0.62280 0.00000 0.62280
|
||||
5 4PY 0.62280 0.62280 0.00000 0.62280
|
||||
6 4PZ 0.62280 0.62280 0.00000 0.62280
|
||||
7 5PX 0.37720 0.37720 0.00000 0.37720
|
||||
8 5PY 0.37720 0.37720 0.00000 0.37720
|
||||
9 5PZ 0.37720 0.37720 0.00000 0.37720
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 N 7.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 N 3.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 N 0.000000 3.000000
|
||||
Sum of Mulliken charges = 0.00000 3.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 N 0.000000 3.000000
|
||||
Electronic spatial extent (au): <R**2>= 11.8610
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -5.3178 YY= -5.3178 ZZ= -5.3178
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -4.3034 YYYY= -4.3034 ZZZZ= -4.3034 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -1.4345 XXZZ= -1.4345 YYZZ= -1.4345
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-1.283379681135D+02 KE= 5.438818335516D+01
|
||||
Symmetry AG KE= 4.877155162659D+01
|
||||
Symmetry B1G KE= 4.656406044131D-61
|
||||
Symmetry B2G KE= 4.300068352712D-61
|
||||
Symmetry B3G KE= 4.018371778675D-61
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 1.872210576190D+00
|
||||
Symmetry B2U KE= 1.872210576190D+00
|
||||
Symmetry B3U KE= 1.872210576190D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -15.670548 22.156698
|
||||
2 (A1G)--O -1.148719 2.229078
|
||||
3 (T1U)--O -0.562370 1.872211
|
||||
4 (T1U)--O -0.562370 1.872211
|
||||
5 (T1U)--O -0.562370 1.872211
|
||||
6 (T1U)--V 0.880431 2.619158
|
||||
7 (T1U)--V 0.880431 2.619158
|
||||
8 (T1U)--V 0.880431 2.619158
|
||||
9 (A1G)--V 0.987567 2.874541
|
||||
10 (EG)--V 1.946683 2.859500
|
||||
11 (T2G)--V 1.946683 2.859500
|
||||
12 (T2G)--V 1.946683 2.859500
|
||||
13 (T2G)--V 1.946683 2.859500
|
||||
14 (EG)--V 1.946683 2.859500
|
||||
Total kinetic energy from orbitals= 6.000481508373D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Mon Apr 1 13:25:44 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVDZ\N1(4)\LOOS\01-Apr-2019\0
|
||||
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R
|
||||
evD.01\State=4-A1G\HF=-54.3884142\MP2=-54.4614685\MP3=-54.4756748\PUHF
|
||||
=-54.3884142\PMP2-0=-54.4614685\MP4SDQ=-54.4777382\CCSD=-54.4778022\CC
|
||||
SD(T)=-54.4784329\RMSD=2.593e-11\PG=OH [O(N1)]\\@
|
||||
|
||||
|
||||
WHAT THE SLIME CONTAINS, THE GLOWING REVEALS
|
||||
BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT.
|
||||
-- LEONARD THURNEYSSER, 1531-1596
|
||||
DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD
|
||||
Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds.
|
||||
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Mon Apr 1 13:25:44 2019.
|
8
G09/N2/N_vqz.inp
Normal file
8
G09/N2/N_vqz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
N
|
||||
|
||||
|
2421
G09/N2/N_vqz.out
Normal file
2421
G09/N2/N_vqz.out
Normal file
File diff suppressed because it is too large
Load Diff
8
G09/N2/N_vtz.inp
Normal file
8
G09/N2/N_vtz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
N
|
||||
|
||||
|
1217
G09/N2/N_vtz.out
Normal file
1217
G09/N2/N_vtz.out
Normal file
File diff suppressed because it is too large
Load Diff
10
G09/N2/run_at.sh
Executable file
10
G09/N2/run_at.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls N_v*.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
0
G09/N2/slurm-42438.out
Normal file
0
G09/N2/slurm-42438.out
Normal file
8
G09/O2/O.inp
Normal file
8
G09/O2/O.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
|
||||
|
8
G09/O2/O_v5z.inp
Normal file
8
G09/O2/O_v5z.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
|
||||
|
468
G09/O2/O_v5z.out
Normal file
468
G09/O2/O_v5z.out
Normal file
@ -0,0 +1,468 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=O_v5z.inp
|
||||
Output=O_v5z.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25340.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25341.
|
||||
|
||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||
Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 09 program. It is based on
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 09, Revision D.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||
|
||||
******************************************
|
||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||
1-Apr-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
-------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Apr 1 13:29:23 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 3
|
||||
O
|
||||
|
||||
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1
|
||||
IAtWgt= 16
|
||||
AtmWgt= 15.9949146
|
||||
NucSpn= 0
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 0.0000000
|
||||
AtZNuc= 8.0000000
|
||||
Leave Link 101 at Mon Apr 1 13:29:23 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 8 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry O(3)
|
||||
Framework group OH[O(O)]
|
||||
Deg. of freedom 0
|
||||
Full point group OH NOp 48
|
||||
Largest Abelian subgroup D2H NOp 8
|
||||
Largest concise Abelian subgroup C1 NOp 1
|
||||
Standard orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 8 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Mon Apr 1 13:29:23 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pV5Z (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 4 primitive shells out of 42 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom O1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1642000000D+06 0.4491125664D-04
|
||||
0.2459000000D+05 0.3616241695D-03
|
||||
0.5592000000D+04 0.1883394278D-02
|
||||
0.1582000000D+04 0.7883170888D-02
|
||||
0.5161000000D+03 0.2799225967D-01
|
||||
0.1872000000D+03 0.8371422459D-01
|
||||
0.7393000000D+02 0.2063506539D+00
|
||||
0.3122000000D+02 0.3768974880D+00
|
||||
0.1381000000D+02 0.4149014015D+00
|
||||
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1582000000D+04 -0.4284533954D-04
|
||||
0.5161000000D+03 -0.2714396795D-03
|
||||
0.1872000000D+03 -0.2950260819D-02
|
||||
0.7393000000D+02 -0.1633497889D-01
|
||||
0.3122000000D+02 -0.8525269497D-01
|
||||
0.1381000000D+02 -0.2939748971D+00
|
||||
0.6256000000D+01 -0.6542666235D+00
|
||||
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2776000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1138000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4600000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1829000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1955000000D+03 0.6274451512D-02
|
||||
0.4616000000D+02 0.5049634833D-01
|
||||
0.1458000000D+02 0.2389349411D+00
|
||||
0.5296000000D+01 0.7889610158D+00
|
||||
Atom O1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2094000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8471000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3368000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1285000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
|
||||
0.5879000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2307000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9050000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3550000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4016000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1554000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6010000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3350000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1189000000D+01 0.1000000000D+01
|
||||
Atom O1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2319000000D+01 0.1000000000D+01
|
||||
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 20 symmetry adapted basis functions of AG symmetry.
|
||||
There are 8 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 5 symmetry adapted basis functions of AU symmetry.
|
||||
There are 14 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 14 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 14 symmetry adapted basis functions of B3U symmetry.
|
||||
91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
|
||||
5 alpha electrons 3 beta electrons
|
||||
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Apr 1 13:29:23 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 91 RedAO= T EigKep= 2.19D-02 NBF= 20 8 8 8 5 14 14 14
|
||||
NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
|
||||
Leave Link 302 at Mon Apr 1 13:29:23 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Apr 1 13:29:24 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.29D-01 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -74.6274439972077
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G)
|
||||
(EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A)
|
||||
(?A) (?A) (A1G) (T2G) (EG) (T2G) (T2G) (EG) (T1U)
|
||||
(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
|
||||
(T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A) (?A)
|
||||
(?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U)
|
||||
(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EU)
|
||||
(EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||
(T2G) (T1G) (T1G) (T1G) (A2U) (?A) (?A) (?A) (?A)
|
||||
(?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G)
|
||||
Leave Link 401 at Mon Apr 1 13:29:24 2019, MaxMem= 33554432 cpu: 0.5
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=25331683.
|
||||
IVT= 68819 IEndB= 68819 NGot= 33554432 MDV= 31245575
|
||||
LenX= 31245575 LenY= 31229258
|
||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||
Requested convergence on MAX density matrix=1.00D-06.
|
||||
Requested convergence on energy=1.00D-06.
|
||||
No special actions if energy rises.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.7932268642570
|
||||
DIIS: error= 8.21D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -74.7932268642570 IErMin= 1 ErrMin= 8.21D-02
|
||||
ErrMax= 8.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01
|
||||
IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.563 Goal= None Shift= 0.000
|
||||
GapD= 0.563 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=1.34D-03 MaxDP=4.02D-02 OVMax= 9.93D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.8092728322061 Delta-E= -0.016045967949 Rises=F Damp=F
|
||||
DIIS: error= 1.75D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -74.8092728322061 IErMin= 2 ErrMin= 1.75D-02
|
||||
ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-03 BMatP= 1.17D-01
|
||||
IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
|
||||
Coeff-Com: 0.317D-01 0.968D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.261D-01 0.974D+00
|
||||
Gap= 0.508 Goal= None Shift= 0.000
|
||||
RMSDP=8.12D-04 MaxDP=2.81D-02 DE=-1.60D-02 OVMax= 5.37D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.8110916159133 Delta-E= -0.001818783707 Rises=F Damp=F
|
||||
DIIS: error= 1.07D-02 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -74.8110916159133 IErMin= 3 ErrMin= 1.07D-02
|
||||
ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 4.37D-03
|
||||
IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
|
||||
Coeff-Com: -0.233D-01 0.374D+00 0.649D+00
|
||||
Coeff-En: 0.000D+00 0.323D+00 0.677D+00
|
||||
Coeff: -0.208D-01 0.369D+00 0.652D+00
|
||||
Gap= 0.528 Goal= None Shift= 0.000
|
||||
RMSDP=3.19D-04 MaxDP=1.12D-02 DE=-1.82D-03 OVMax= 2.19D-02
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.8122278009437 Delta-E= -0.001136185030 Rises=F Damp=F
|
||||
DIIS: error= 6.22D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -74.8122278009437 IErMin= 4 ErrMin= 6.22D-04
|
||||
ErrMax= 6.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 1.60D-03
|
||||
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03
|
||||
Coeff-Com: 0.540D-02-0.971D-01-0.154D+00 0.125D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.537D-02-0.965D-01-0.153D+00 0.124D+01
|
||||
Gap= 0.528 Goal= None Shift= 0.000
|
||||
RMSDP=1.01D-05 MaxDP=3.39D-04 DE=-1.14D-03 OVMax= 8.61D-04
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.8122303248030 Delta-E= -0.000002523859 Rises=F Damp=F
|
||||
DIIS: error= 6.87D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -74.8122303248030 IErMin= 5 ErrMin= 6.87D-05
|
||||
ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 2.15D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.510D-03 0.118D-01 0.135D-01-0.274D+00 0.125D+01
|
||||
Coeff: -0.510D-03 0.118D-01 0.135D-01-0.274D+00 0.125D+01
|
||||
Gap= 0.528 Goal= None Shift= 0.000
|
||||
RMSDP=2.31D-06 MaxDP=6.72D-05 DE=-2.52D-06 OVMax= 1.71D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.8122304055085 Delta-E= -0.000000080705 Rises=F Damp=F
|
||||
DIIS: error= 6.44D-06 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -74.8122304055085 IErMin= 6 ErrMin= 6.44D-06
|
||||
ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 7.13D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.195D-04 0.424D-03-0.426D-05-0.773D-02 0.277D-01 0.980D+00
|
||||
Coeff: -0.195D-04 0.424D-03-0.426D-05-0.773D-02 0.277D-01 0.980D+00
|
||||
Gap= 0.528 Goal= None Shift= 0.000
|
||||
RMSDP=5.56D-07 MaxDP=1.93D-05 DE=-8.07D-08 OVMax= 2.81D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.8122304069605 Delta-E= -0.000000001452 Rises=F Damp=F
|
||||
DIIS: error= 1.39D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -74.8122304069605 IErMin= 7 ErrMin= 1.39D-06
|
||||
ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 1.04D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.617D-06-0.826D-04 0.462D-04 0.559D-02-0.547D-01 0.698D-01
|
||||
Coeff-Com: 0.979D+00
|
||||
Coeff: -0.617D-06-0.826D-04 0.462D-04 0.559D-02-0.547D-01 0.698D-01
|
||||
Coeff: 0.979D+00
|
||||
Gap= 0.528 Goal= None Shift= 0.000
|
||||
RMSDP=1.21D-07 MaxDP=4.33D-06 DE=-1.45D-09 OVMax= 6.28D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.8122304070450 Delta-E= -0.000000000084 Rises=F Damp=F
|
||||
DIIS: error= 1.07D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -74.8122304070450 IErMin= 8 ErrMin= 1.07D-07
|
||||
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 5.76D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.618D-06-0.878D-05-0.209D-04 0.231D-04 0.128D-02-0.108D-01
|
||||
Coeff-Com: -0.699D-01 0.108D+01
|
||||
Coeff: 0.618D-06-0.878D-05-0.209D-04 0.231D-04 0.128D-02-0.108D-01
|
||||
Coeff: -0.699D-01 0.108D+01
|
||||
Gap= 0.528 Goal= None Shift= 0.000
|
||||
RMSDP=8.36D-09 MaxDP=3.38D-07 DE=-8.45D-11 OVMax= 4.37D-07
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -74.8122304070 A.U. after 8 cycles
|
||||
NFock= 8 Conv=0.84D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 7.481253978049D+01 PE=-1.780706318499D+02 EE= 2.844586166236D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 2.0000, after 2.0000
|
||||
Leave Link 502 at Mon Apr 1 13:29:31 2019, MaxMem= 33554432 cpu: 6.4
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
ExpMin= 1.29D-01 ExpMax= 1.64D+05 ExpMxC= 5.16D+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
|
||||
DSYEVD-2 returned Info= 4323 IAlg= 4 N= 91 NDim= 91 NE2= 367947 trying DSYEV.
|
||||
Largest valence mixing into a core orbital is 1.04D-04
|
||||
Largest core mixing into a valence orbital is 1.25D-05
|
||||
Largest valence mixing into a core orbital is 1.47D-04
|
||||
Largest core mixing into a valence orbital is 5.50D-05
|
||||
Range of M.O.s used for correlation: 2 91
|
||||
NBasis= 91 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||||
NROrb= 90 NOA= 4 NOB= 2 NVA= 86 NVB= 88
|
||||
Singles contribution to E2= -0.4410541637D-02
|
||||
Leave Link 801 at Mon Apr 1 13:29:35 2019, MaxMem= 33554432 cpu: 4.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 4 LenV= 33024702
|
||||
LASXX= 177067 LTotXX= 177067 LenRXX= 177067
|
||||
LTotAB= 184967 MaxLAS= 2880360 LenRXY= 2880360
|
||||
NonZer= 3107160 LenScr= 5242880 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 8300307
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 4.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33024702
|
||||
LASXX= 90004 LTotXX= 90004 LenRXX= 1440180
|
||||
LTotAB= 85763 MaxLAS= 1440180 LenRXY= 85763
|
||||
NonZer= 1553580 LenScr= 2883584 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 4409527
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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 = 0.6357685583D-02 E2= -0.3407079830D-01
|
||||
alpha-beta T2 = 0.2328053074D-01 E2= -0.1272749250D+00
|
||||
beta-beta T2 = 0.1016146745D-02 E2= -0.4807849648D-02
|
||||
ANorm= 0.1016057088D+01
|
||||
E2 = -0.1705641145D+00 EUMP2 = -0.74982794521585D+02
|
||||
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||
E(PUHF)= -0.74812230407D+02 E(PMP2)= -0.74982794522D+02
|
||||
Leave Link 804 at Mon Apr 1 13:29:52 2019, MaxMem= 33554432 cpu: 17.0
|
8
G09/O2/O_vdz.inp
Normal file
8
G09/O2/O_vdz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
|
||||
|
8
G09/O2/O_vqz.inp
Normal file
8
G09/O2/O_vqz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
|
||||
|
8
G09/O2/O_vtz.inp
Normal file
8
G09/O2/O_vtz.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
|
||||
|
10
G09/O2/run_at.sh
Executable file
10
G09/O2/run_at.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls O_v*.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
0
G09/O2/slurm-42439.out
Normal file
0
G09/O2/slurm-42439.out
Normal file
Loading…
Reference in New Issue
Block a user