747 lines
38 KiB
Plaintext
747 lines
38 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=NO.inp
|
|
Output=NO.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-143540.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 143541.
|
|
|
|
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
|
|
4-Apr-2019
|
|
******************************************
|
|
%nproc=24
|
|
Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-------------------------------------
|
|
#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 Thu Apr 4 10:56:38 2019, MaxMem= 13421772800 cpu: 2.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
N
|
|
O 1 r
|
|
Variables:
|
|
r 1.15123
|
|
|
|
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= 14 16
|
|
AtmWgt= 14.0030740 15.9949146
|
|
NucSpn= 2 0
|
|
AtZEff= 0.0000000 0.0000000
|
|
NQMom= 2.0440000 0.0000000
|
|
NMagM= 0.4037610 0.0000000
|
|
AtZNuc= 7.0000000 8.0000000
|
|
Leave Link 101 at Thu Apr 4 10:56:38 2019, MaxMem= 13421772800 cpu: 1.1
|
|
(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
|
|
2 8 0 0.000000 0.000000 1.151227
|
|
---------------------------------------------------------------------
|
|
Stoichiometry NO(2)
|
|
Framework group C*V[C*(NO)]
|
|
Deg. of freedom 1
|
|
Full point group C*V NOp 4
|
|
Largest Abelian subgroup C2V NOp 4
|
|
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 -0.613988
|
|
2 8 0 0.000000 0.000000 0.537239
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829
|
|
Leave Link 202 at Thu Apr 4 10:56:38 2019, MaxMem= 13421772800 cpu: 0.3
|
|
(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: 8 primitive shells out of 84 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom N1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1292000000D+06 0.4103363873D-04
|
|
0.1935000000D+05 0.3492031998D-03
|
|
0.4404000000D+04 0.1818809275D-02
|
|
0.1248000000D+04 0.7582148970D-02
|
|
0.4080000000D+03 0.2690654792D-01
|
|
0.1482000000D+03 0.8043560546D-01
|
|
0.5850000000D+02 0.2004677438D+00
|
|
0.2459000000D+02 0.3727408886D+00
|
|
0.1081000000D+02 0.4288095098D+00
|
|
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1248000000D+04 -0.5373615827D-04
|
|
0.4080000000D+03 -0.2659240897D-03
|
|
0.1482000000D+03 -0.2885829276D-02
|
|
0.5850000000D+02 -0.1497518415D-01
|
|
0.2459000000D+02 -0.8040412273D-01
|
|
0.1081000000D+02 -0.2775818217D+00
|
|
0.4882000000D+01 -0.6753965755D+00
|
|
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229
|
|
0.2195000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229
|
|
0.8715000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -1.160268957229
|
|
0.3504000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1397000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1470000000D+03 0.6498223793D-02
|
|
0.3476000000D+02 0.5159240011D-01
|
|
0.1100000000D+02 0.2390646995D+00
|
|
0.3995000000D+01 0.7883030251D+00
|
|
Atom N1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1587000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 -1.160268957229
|
|
0.6533000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 -1.160268957229
|
|
0.2686000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1067000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 -1.160268957229
|
|
0.4647000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1813000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.160268957229
|
|
0.7070000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.160268957229
|
|
0.2760000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 -1.160268957229
|
|
0.2942000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1204000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 -1.160268957229
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 -1.160268957229
|
|
0.2511000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 -1.160268957229
|
|
0.9420000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 -1.160268957229
|
|
0.1768000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 1.015235337575
|
|
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 O2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 1.015235337575
|
|
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 O2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 1.015235337575
|
|
0.2776000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 1.015235337575
|
|
0.1138000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 1.015235337575
|
|
0.4600000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 1.015235337575
|
|
0.1829000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 1.015235337575
|
|
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 O2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 1.015235337575
|
|
0.2094000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 1.015235337575
|
|
0.8471000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 1.015235337575
|
|
0.3368000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 1.015235337575
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 1.015235337575
|
|
0.5879000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 1.015235337575
|
|
0.2307000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 1.015235337575
|
|
0.9050000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 1.015235337575
|
|
0.3550000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 1.015235337575
|
|
0.4016000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 1.015235337575
|
|
0.1554000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 1.015235337575
|
|
0.6010000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 1.015235337575
|
|
0.3350000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 1.015235337575
|
|
0.1189000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 1.015235337575
|
|
0.2319000000D+01 0.1000000000D+01
|
|
There are 100 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 32 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 60 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 60 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 68 symmetry adapted basis functions of A1 symmetry.
|
|
There are 26 symmetry adapted basis functions of A2 symmetry.
|
|
There are 44 symmetry adapted basis functions of B1 symmetry.
|
|
There are 44 symmetry adapted basis functions of B2 symmetry.
|
|
182 basis functions, 298 primitive gaussians, 252 cartesian basis functions
|
|
8 alpha electrons 7 beta electrons
|
|
nuclear repulsion energy 25.7411581001 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= 2 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 Thu Apr 4 10:56:38 2019, MaxMem= 13421772800 cpu: 1.0
|
|
(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= 182 RedAO= T EigKep= 1.28D-04 NBF= 68 26 44 44
|
|
NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 68 26 44 44
|
|
Leave Link 302 at Thu Apr 4 10:56:38 2019, MaxMem= 13421772800 cpu: 6.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 10:56:38 2019, MaxMem= 13421772800 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.07D-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= -129.266874179577
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
|
|
Virtual (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI)
|
|
(PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA)
|
|
(SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
(PI) (PI) (SG) (?A) (?A) (PI) (PI) (PHI) (PHI)
|
|
(DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (?A) (?A) (DLTA) (DLTA)
|
|
(SG) (PHI) (PHI) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
|
|
(DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (?A) (?A)
|
|
(?B) (?B) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(SG) (PI) (PI) (SG) (PI) (PI) (?A) (?A) (?B) (?B)
|
|
(DLTA) (DLTA) (PHI) (PHI) (PHI) (PHI) (SG) (?A)
|
|
(?A) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG)
|
|
(PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (?A) (?A) (SG) (PHI) (PHI)
|
|
(PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
|
|
(SG) (SG) (SG)
|
|
Leave Link 401 at Thu Apr 4 10:56:39 2019, MaxMem= 13421772800 cpu: 11.0
|
|
(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=173838172.
|
|
IVT= 216988 IEndB= 216988 NGot= 13421772800 MDV= 13351692547
|
|
LenX= 13351692547 LenY= 13351628602
|
|
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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -129.263901075261
|
|
DIIS: error= 5.45D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -129.263901075261 IErMin= 1 ErrMin= 5.45D-02
|
|
ErrMax= 5.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-01 BMatP= 2.10D-01
|
|
IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.181 Goal= None Shift= 0.000
|
|
GapD= 0.181 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=7.79D-04 MaxDP=4.59D-02 OVMax= 6.25D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -129.280538654997 Delta-E= -0.016637579736 Rises=F Damp=T
|
|
DIIS: error= 2.80D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -129.280538654997 IErMin= 2 ErrMin= 2.80D-02
|
|
ErrMax= 2.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-02 BMatP= 2.10D-01
|
|
IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01
|
|
Coeff-Com: -0.102D+01 0.202D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.736D+00 0.174D+01
|
|
Gap= 0.161 Goal= None Shift= 0.000
|
|
RMSDP=4.82D-04 MaxDP=3.18D-02 DE=-1.66D-02 OVMax= 5.61D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -129.296904508006 Delta-E= -0.016365853010 Rises=F Damp=F
|
|
DIIS: error= 1.09D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -129.296904508006 IErMin= 3 ErrMin= 1.09D-02
|
|
ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-03 BMatP= 5.72D-02
|
|
IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
|
|
Coeff-Com: -0.546D+00 0.102D+01 0.525D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.487D+00 0.910D+00 0.577D+00
|
|
Gap= 0.164 Goal= None Shift= 0.000
|
|
RMSDP=2.90D-04 MaxDP=2.75D-02 DE=-1.64D-02 OVMax= 3.62D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -129.300208956703 Delta-E= -0.003304448696 Rises=F Damp=F
|
|
DIIS: error= 1.79D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -129.300208956703 IErMin= 4 ErrMin= 1.79D-03
|
|
ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-05 BMatP= 4.54D-03
|
|
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
|
|
Coeff-Com: -0.117D+00 0.215D+00 0.869D-01 0.814D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.115D+00 0.212D+00 0.853D-01 0.818D+00
|
|
Gap= 0.166 Goal= None Shift= 0.000
|
|
RMSDP=1.30D-04 MaxDP=1.07D-02 DE=-3.30D-03 OVMax= 1.41D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -129.300480282594 Delta-E= -0.000271325891 Rises=F Damp=F
|
|
DIIS: error= 1.71D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -129.300480282594 IErMin= 5 ErrMin= 1.71D-03
|
|
ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-05 BMatP= 9.15D-05
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02
|
|
Coeff-Com: -0.158D-01 0.316D-01-0.121D+00 0.132D+00 0.974D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.155D-01 0.310D-01-0.119D+00 0.129D+00 0.974D+00
|
|
Gap= 0.167 Goal= None Shift= 0.000
|
|
RMSDP=4.01D-05 MaxDP=1.66D-03 DE=-2.71D-04 OVMax= 4.94D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -129.300607229704 Delta-E= -0.000126947110 Rises=F Damp=F
|
|
DIIS: error= 1.06D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -129.300607229704 IErMin= 6 ErrMin= 1.06D-03
|
|
ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 9.15D-05
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
|
|
Coeff-Com: 0.161D-01-0.281D-01-0.765D-01 0.973D-01-0.265D+00 0.126D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.159D-01-0.278D-01-0.756D-01 0.962D-01-0.262D+00 0.125D+01
|
|
Gap= 0.167 Goal= None Shift= 0.000
|
|
RMSDP=3.23D-05 MaxDP=1.90D-03 DE=-1.27D-04 OVMax= 4.09D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -129.300671873055 Delta-E= -0.000064643351 Rises=F Damp=F
|
|
DIIS: error= 6.99D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -129.300671873055 IErMin= 7 ErrMin= 6.99D-04
|
|
ErrMax= 6.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 2.96D-05
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.99D-03
|
|
Coeff-Com: -0.662D-03 0.180D-02-0.116D-01 0.105D+00-0.218D+00-0.690D-02
|
|
Coeff-Com: 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.658D-03 0.179D-02-0.115D-01 0.105D+00-0.216D+00-0.685D-02
|
|
Coeff: 0.113D+01
|
|
Gap= 0.167 Goal= None Shift= 0.000
|
|
RMSDP=1.24D-05 MaxDP=6.03D-04 DE=-6.46D-05 OVMax= 1.57D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -129.300692980429 Delta-E= -0.000021107374 Rises=F Damp=F
|
|
DIIS: error= 4.58D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -129.300692980429 IErMin= 8 ErrMin= 4.58D-04
|
|
ErrMax= 4.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 7.23D-06
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03
|
|
Coeff-Com: -0.439D-02 0.811D-02-0.325D-02-0.468D-01 0.221D+00-0.351D+00
|
|
Coeff-Com: -0.122D+01 0.240D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.437D-02 0.808D-02-0.324D-02-0.466D-01 0.220D+00-0.350D+00
|
|
Coeff: -0.122D+01 0.239D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=1.71D-05 MaxDP=8.62D-04 DE=-2.11D-05 OVMax= 2.66D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -129.300707627406 Delta-E= -0.000014646977 Rises=F Damp=F
|
|
DIIS: error= 7.52D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -129.300707627406 IErMin= 9 ErrMin= 7.52D-05
|
|
ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 2.35D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.436D-03-0.804D-03 0.240D-02-0.111D-01-0.252D-01 0.156D+00
|
|
Coeff-Com: 0.307D+00-0.104D+01 0.161D+01
|
|
Coeff: 0.436D-03-0.804D-03 0.240D-02-0.111D-01-0.252D-01 0.156D+00
|
|
Coeff: 0.307D+00-0.104D+01 0.161D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=4.36D-06 MaxDP=2.00D-04 DE=-1.46D-05 OVMax= 7.78D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -129.300708126309 Delta-E= -0.000000498903 Rises=F Damp=F
|
|
DIIS: error= 3.59D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -129.300708126309 IErMin=10 ErrMin= 3.59D-05
|
|
ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 7.82D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.636D-04 0.723D-04 0.183D-02 0.832D-02-0.134D-01-0.329D-01
|
|
Coeff-Com: 0.351D-01 0.190D+00-0.654D+00 0.146D+01
|
|
Coeff: -0.636D-04 0.723D-04 0.183D-02 0.832D-02-0.134D-01-0.329D-01
|
|
Coeff: 0.351D-01 0.190D+00-0.654D+00 0.146D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-06 MaxDP=4.60D-05 DE=-4.99D-07 OVMax= 1.21D-04
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -129.300708163838 Delta-E= -0.000000037528 Rises=F Damp=F
|
|
DIIS: error= 4.78D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -129.300708163838 IErMin=11 ErrMin= 4.78D-06
|
|
ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 2.49D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.204D-04-0.314D-04-0.429D-03-0.407D-03 0.187D-02-0.490D-03
|
|
Coeff-Com: -0.130D-01 0.927D-02 0.447D-02-0.986D-01 0.110D+01
|
|
Coeff: 0.204D-04-0.314D-04-0.429D-03-0.407D-03 0.187D-02-0.490D-03
|
|
Coeff: -0.130D-01 0.927D-02 0.447D-02-0.986D-01 0.110D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=1.65D-07 MaxDP=1.09D-05 DE=-3.75D-08 OVMax= 2.30D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -129.300708165085 Delta-E= -0.000000001247 Rises=F Damp=F
|
|
DIIS: error= 1.24D-06 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -129.300708165085 IErMin=12 ErrMin= 1.24D-06
|
|
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 3.60D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.138D-05-0.590D-06-0.487D-04-0.188D-03 0.716D-04 0.160D-02
|
|
Coeff-Com: 0.123D-02-0.144D-01 0.339D-01-0.610D-01-0.955D-01 0.113D+01
|
|
Coeff: 0.138D-05-0.590D-06-0.487D-04-0.188D-03 0.716D-04 0.160D-02
|
|
Coeff: 0.123D-02-0.144D-01 0.339D-01-0.610D-01-0.955D-01 0.113D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=5.97D-08 MaxDP=2.66D-06 DE=-1.25D-09 OVMax= 8.17D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -129.300708165198 Delta-E= -0.000000000113 Rises=F Damp=F
|
|
DIIS: error= 4.85D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -129.300708165198 IErMin=13 ErrMin= 4.85D-08
|
|
ErrMax= 4.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 3.07D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.317D-05 0.584D-05 0.782D-05 0.182D-04-0.532D-04 0.424D-05
|
|
Coeff-Com: 0.207D-03 0.338D-04-0.539D-03 0.199D-02-0.118D-01-0.350D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: -0.317D-05 0.584D-05 0.782D-05 0.182D-04-0.532D-04 0.424D-05
|
|
Coeff: 0.207D-03 0.338D-04-0.539D-03 0.199D-02-0.118D-01-0.350D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=3.82D-09 MaxDP=2.14D-07 DE=-1.13D-10 OVMax= 2.76D-07
|
|
|
|
SCF Done: E(ROHF) = -129.300708165 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.38D-08 -V/T= 2.0015
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.291024633933D+02 PE=-3.568361711285D+02 EE= 7.269184146990D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 10:56:49 2019, MaxMem= 13421772800 cpu: 242.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.07D-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
|
|
Largest valence mixing into a core orbital is 1.94D-04
|
|
Largest core mixing into a valence orbital is 3.52D-05
|
|
Largest valence mixing into a core orbital is 2.18D-04
|
|
Largest core mixing into a valence orbital is 4.65D-05
|
|
Range of M.O.s used for correlation: 3 182
|
|
NBasis= 182 NAE= 8 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 180 NOA= 6 NOB= 5 NVA= 174 NVB= 175
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.22854261D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.22789699D+02
|
|
|
|
Singles contribution to E2= -0.4723177499D-02
|
|
Leave Link 801 at Thu Apr 4 10:56:55 2019, MaxMem= 13421772800 cpu: 145.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 6 LenV= 13420543351
|
|
LASXX= 4300843 LTotXX= 4300843 LenRXX= 4300843
|
|
LTotAB= 4389796 MaxLAS= 34428240 LenRXY= 34428240
|
|
NonZer= 35789040 LenScr= 54263808 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 92992891
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 5 LenV= 13420543351
|
|
LASXX= 3602126 LTotXX= 3602126 LenRXX= 28690200
|
|
LTotAB= 3433253 MaxLAS= 28690200 LenRXY= 3433253
|
|
NonZer= 29824200 LenScr= 45416448 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 77539901
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1400903855D-01 E2= -0.5692489001D-01
|
|
alpha-beta T2 = 0.8491403909D-01 E2= -0.3351070303D+00
|
|
beta-beta T2 = 0.1766224536D-01 E2= -0.5572854479D-01
|
|
ANorm= 0.1057848922D+01
|
|
E2 = -0.4524836426D+00 EUMP2 = -0.12975319180782D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.12930070817D+03 E(PMP2)= -0.12975319181D+03
|
|
Leave Link 804 at Thu Apr 4 10:57:35 2019, MaxMem= 13421772800 cpu: 952.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=173622894.
|
|
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= 16653 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= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
MP4(R+Q)= -0.37319371D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.1271695D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4414711087
|
|
E3= 0.14910959D-01 EROMP3= -0.12973828085D+03
|
|
E4(SDQ)= -0.10102150D-01 ROMP4(SDQ)= -0.12974838300D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.44119104 E(Corr)= -129.74189921
|
|
NORM(A)= 0.10539668D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 4.2611326D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4374771416
|
|
DE(Corr)= -0.42617306 E(CORR)= -129.72688122 Delta= 1.50D-02
|
|
NORM(A)= 0.10528432D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.0658163D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4419012904
|
|
DE(Corr)= -0.43104303 E(CORR)= -129.73175119 Delta=-4.87D-03
|
|
NORM(A)= 0.10553591D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.1580969D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4442651899
|
|
DE(Corr)= -0.43471822 E(CORR)= -129.73542638 Delta=-3.68D-03
|
|
NORM(A)= 0.10631784D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 4.9935910D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4445913092
|
|
DE(Corr)= -0.44615866 E(CORR)= -129.74686682 Delta=-1.14D-02
|
|
NORM(A)= 0.10629800D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.4433510D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4445027630
|
|
DE(Corr)= -0.44493257 E(CORR)= -129.74564074 Delta= 1.23D-03
|
|
NORM(A)= 0.10627888D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.2682309D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4444463379
|
|
DE(Corr)= -0.44444633 E(CORR)= -129.74515450 Delta= 4.86D-04
|
|
NORM(A)= 0.10628207D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.1535901D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4444621873
|
|
DE(Corr)= -0.44447109 E(CORR)= -129.74517925 Delta=-2.48D-05
|
|
NORM(A)= 0.10628211D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 4.1458261D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4444594218
|
|
DE(Corr)= -0.44445344 E(CORR)= -129.74516160 Delta= 1.76D-05
|
|
NORM(A)= 0.10628248D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.5782644D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4444589657
|
|
DE(Corr)= -0.44445910 E(CORR)= -129.74516727 Delta=-5.66D-06
|
|
NORM(A)= 0.10628225D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 6.7167360D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4444584902
|
|
DE(Corr)= -0.44445792 E(CORR)= -129.74516608 Delta= 1.19D-06
|
|
NORM(A)= 0.10628231D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.8841565D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4444586831
|
|
DE(Corr)= -0.44445876 E(CORR)= -129.74516693 Delta=-8.46D-07
|
|
NORM(A)= 0.10628231D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.3091459D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4444587366
|
|
DE(Corr)= -0.44445859 E(CORR)= -129.74516676 Delta= 1.69D-07
|
|
NORM(A)= 0.10628234D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 6.2745262D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4444587590
|
|
DE(Corr)= -0.44445874 E(CORR)= -129.74516690 Delta=-1.42D-07
|
|
NORM(A)= 0.10628235D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.0507356D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4444587948
|
|
DE(Corr)= -0.44445877 E(CORR)= -129.74516693 Delta=-3.13D-08
|
|
NORM(A)= 0.10628236D+01
|
|
CI/CC converged in 15 iterations to DelEn=-3.13D-08 Conv= 1.00D-07 ErrA1= 3.05D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 7 6 9 8 -0.100002D+00
|
|
Largest amplitude= 1.00D-01
|