loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
d99dac8be8
srDFT_G2/G09/Large_core/Molecules/v5z/NO.out

747 lines
38 KiB
Plaintext
Raw Normal View History

data
2019-04-04 11:10:45 +02:00
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
Reference in New Issue Copy Permalink