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srDFT_G2/G09/Small_core/Molecules/vqz/P2.out

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G09/Small_core/Molecules
2019-04-01 14:54:35 +02:00
Entering Gaussian System, Link 0=g09
Input=P2.inp
Output=P2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-63220.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 63221.
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,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 14:11:29 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
P
P 1 PP
Variables:
PP 1.89532
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= 31 31
AtmWgt= 30.9737634 30.9737634
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 1.1316000 1.1316000
AtZNuc= 15.0000000 15.0000000
Leave Link 101 at Mon Apr 1 14:11:30 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 15 0 0.000000 0.000000 0.000000
2 15 0 0.000000 0.000000 1.895316
---------------------------------------------------------------------
Stoichiometry P2
Framework group D*H[C*(P.P)]
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 15 0 0.000000 0.000000 0.947658
2 15 0 0.000000 0.000000 -0.947658
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665
Leave Link 202 at Mon Apr 1 14:11:30 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: 28 primitive shells out of 134 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611
0.6152000000D+06 0.2473994318D-04
0.9212000000D+05 0.1923907731D-03
0.2095000000D+05 0.1011599217D-02
0.5920000000D+04 0.4270806046D-02
0.1922000000D+04 0.1540920507D-01
0.6880000000D+03 0.4857297709D-01
0.2650000000D+03 0.1299736593D+00
0.1082000000D+03 0.2742302340D+00
0.4622000000D+02 0.3846149291D+00
0.2023000000D+02 0.2549007166D+00
0.7859000000D+01 0.4067571185D-01
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611
0.5920000000D+04 -0.4010684848D-05
0.1922000000D+04 -0.9656776113D-04
0.6880000000D+03 -0.8454445823D-03
0.2650000000D+03 -0.6365377814D-02
0.1082000000D+03 -0.3316757972D-01
0.4622000000D+02 -0.1243565272D+00
0.2023000000D+02 -0.1842449784D+00
0.7859000000D+01 0.3131277732D+00
0.3547000000D+01 0.8648793888D+00
Atom P1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611
0.6880000000D+03 -0.4808451754D-04
0.1082000000D+03 -0.5532156487D-03
0.4622000000D+02 0.1276306969D-02
0.2023000000D+02 0.2559364523D-02
0.7859000000D+01 -0.6892250438D-02
0.3547000000D+01 -0.2578428363D+00
0.1564000000D+01 -0.7609847455D+00
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611
0.4888000000D+00 0.1000000000D+01
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611
0.2266000000D+00 0.1000000000D+01
Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.790814276611
0.9331000000D-01 0.1000000000D+01
Atom P1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 1.790814276611
0.1367000000D+04 0.4190111243D-03
0.3240000000D+03 0.3529071195D-02
0.1046000000D+03 0.1908256829D-01
0.3937000000D+02 0.7107705345D-01
0.1626000000D+02 0.2028507279D+00
0.7056000000D+01 0.3634806689D+00
0.3130000000D+01 0.4955614597D+00
Atom P1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 1.790814276611
0.1367000000D+04 -0.5697368158D-04
0.1046000000D+03 -0.4490956513D-02
0.3937000000D+02 -0.1614039451D-01
0.1626000000D+02 -0.1453020127D+00
0.7056000000D+01 -0.2486580254D+00
0.3130000000D+01 -0.9389917049D+00
0.1394000000D+01 0.1467238035D+01
Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.790814276611
0.5179000000D+00 0.1000000000D+01
Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.790814276611
0.2032000000D+00 0.1000000000D+01
Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.790814276611
0.7698000000D-01 0.1000000000D+01
Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.790814276611
0.1650000000D+00 0.1000000000D+01
Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.790814276611
0.4130000000D+00 0.1000000000D+01
Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.790814276611
0.1036000000D+01 0.1000000000D+01
Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 1.790814276611
0.2800000000D+00 0.1000000000D+01
Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 1.790814276611
0.7030000000D+00 0.1000000000D+01
Atom P1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 1.790814276611
0.5970000000D+00 0.1000000000D+01
Atom P2 Shell 18 S 11 bf 60 - 60 0.000000000000 0.000000000000 -1.790814276611
0.6152000000D+06 0.2473994318D-04
0.9212000000D+05 0.1923907731D-03
0.2095000000D+05 0.1011599217D-02
0.5920000000D+04 0.4270806046D-02
0.1922000000D+04 0.1540920507D-01
0.6880000000D+03 0.4857297709D-01
0.2650000000D+03 0.1299736593D+00
0.1082000000D+03 0.2742302340D+00
0.4622000000D+02 0.3846149291D+00
0.2023000000D+02 0.2549007166D+00
0.7859000000D+01 0.4067571185D-01
Atom P2 Shell 19 S 9 bf 61 - 61 0.000000000000 0.000000000000 -1.790814276611
0.5920000000D+04 -0.4010684848D-05
0.1922000000D+04 -0.9656776113D-04
0.6880000000D+03 -0.8454445823D-03
0.2650000000D+03 -0.6365377814D-02
0.1082000000D+03 -0.3316757972D-01
0.4622000000D+02 -0.1243565272D+00
0.2023000000D+02 -0.1842449784D+00
0.7859000000D+01 0.3131277732D+00
0.3547000000D+01 0.8648793888D+00
Atom P2 Shell 20 S 7 bf 62 - 62 0.000000000000 0.000000000000 -1.790814276611
0.6880000000D+03 -0.4808451754D-04
0.1082000000D+03 -0.5532156487D-03
0.4622000000D+02 0.1276306969D-02
0.2023000000D+02 0.2559364523D-02
0.7859000000D+01 -0.6892250438D-02
0.3547000000D+01 -0.2578428363D+00
0.1564000000D+01 -0.7609847455D+00
Atom P2 Shell 21 S 1 bf 63 - 63 0.000000000000 0.000000000000 -1.790814276611
0.4888000000D+00 0.1000000000D+01
Atom P2 Shell 22 S 1 bf 64 - 64 0.000000000000 0.000000000000 -1.790814276611
0.2266000000D+00 0.1000000000D+01
Atom P2 Shell 23 S 1 bf 65 - 65 0.000000000000 0.000000000000 -1.790814276611
0.9331000000D-01 0.1000000000D+01
Atom P2 Shell 24 P 7 bf 66 - 68 0.000000000000 0.000000000000 -1.790814276611
0.1367000000D+04 0.4190111243D-03
0.3240000000D+03 0.3529071195D-02
0.1046000000D+03 0.1908256829D-01
0.3937000000D+02 0.7107705345D-01
0.1626000000D+02 0.2028507279D+00
0.7056000000D+01 0.3634806689D+00
0.3130000000D+01 0.4955614597D+00
Atom P2 Shell 25 P 7 bf 69 - 71 0.000000000000 0.000000000000 -1.790814276611
0.1367000000D+04 -0.5697368158D-04
0.1046000000D+03 -0.4490956513D-02
0.3937000000D+02 -0.1614039451D-01
0.1626000000D+02 -0.1453020127D+00
0.7056000000D+01 -0.2486580254D+00
0.3130000000D+01 -0.9389917049D+00
0.1394000000D+01 0.1467238035D+01
Atom P2 Shell 26 P 1 bf 72 - 74 0.000000000000 0.000000000000 -1.790814276611
0.5179000000D+00 0.1000000000D+01
Atom P2 Shell 27 P 1 bf 75 - 77 0.000000000000 0.000000000000 -1.790814276611
0.2032000000D+00 0.1000000000D+01
Atom P2 Shell 28 P 1 bf 78 - 80 0.000000000000 0.000000000000 -1.790814276611
0.7698000000D-01 0.1000000000D+01
Atom P2 Shell 29 D 1 bf 81 - 85 0.000000000000 0.000000000000 -1.790814276611
0.1650000000D+00 0.1000000000D+01
Atom P2 Shell 30 D 1 bf 86 - 90 0.000000000000 0.000000000000 -1.790814276611
0.4130000000D+00 0.1000000000D+01
Atom P2 Shell 31 D 1 bf 91 - 95 0.000000000000 0.000000000000 -1.790814276611
0.1036000000D+01 0.1000000000D+01
Atom P2 Shell 32 F 1 bf 96 - 102 0.000000000000 0.000000000000 -1.790814276611
0.2800000000D+00 0.1000000000D+01
Atom P2 Shell 33 F 1 bf 103 - 109 0.000000000000 0.000000000000 -1.790814276611
0.7030000000D+00 0.1000000000D+01
Atom P2 Shell 34 G 1 bf 110 - 118 0.000000000000 0.000000000000 -1.790814276611
0.5970000000D+00 0.1000000000D+01
There are 32 symmetry adapted cartesian basis functions of AG symmetry.
There are 8 symmetry adapted cartesian basis functions of B1G symmetry.
There are 17 symmetry adapted cartesian basis functions of B2G symmetry.
There are 17 symmetry adapted cartesian basis functions of B3G symmetry.
There are 8 symmetry adapted cartesian basis functions of AU symmetry.
There are 32 symmetry adapted cartesian basis functions of B1U symmetry.
There are 17 symmetry adapted cartesian basis functions of B2U symmetry.
There are 17 symmetry adapted cartesian basis functions of B3U symmetry.
There are 24 symmetry adapted basis functions of AG symmetry.
There are 7 symmetry adapted basis functions of B1G symmetry.
There are 14 symmetry adapted basis functions of B2G symmetry.
There are 14 symmetry adapted basis functions of B3G symmetry.
There are 7 symmetry adapted basis functions of AU symmetry.
There are 24 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.
118 basis functions, 268 primitive gaussians, 148 cartesian basis functions
15 alpha electrons 15 beta electrons
nuclear repulsion energy 62.8205847303 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 14:11:30 2019, MaxMem= 33554432 cpu: 0.0
(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.
One-electron integral symmetry used in STVInt
NBasis= 118 RedAO= T EigKep= 3.52D-04 NBF= 24 7 14 14 7 24 14 14
NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 24 7 14 14 7 24 14 14
Leave Link 302 at Mon Apr 1 14:11:30 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 14:11:30 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+03 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= -680.825337567843
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU)
(SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
(DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU)
(DLTU) (PHIG) (PHIG) (SGG) (PIG) (PIG) (SGU) (PIU)
(PIU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGG)
(SGU) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG)
(PIU) (PIU) (SGG) (PHIU) (PHIU) (DLTG) (DLTG)
(?A) (?A) (PHIU) (PHIU) (PIU) (PIU) (DLTU) (DLTU)
(PHIG) (PHIG) (?B) (?B) (PIG) (PIG) (DLTG) (DLTG)
(SGG) (DLTU) (DLTU) (PHIG) (PHIG) (SGU) (PIG)
(PIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU)
(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 14:11:30 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=29358280.
IVT= 86578 IEndB= 86578 NGot= 33554432 MDV= 27174573
LenX= 27174573 LenY= 27152228
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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -681.434927356052
DIIS: error= 6.52D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -681.434927356052 IErMin= 1 ErrMin= 6.52D-02
ErrMax= 6.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-01 BMatP= 2.48D-01
IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.382 Goal= None Shift= 0.000
GapD= 0.382 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.94D-03 MaxDP=3.59D-02 OVMax= 7.42D-02
Cycle 2 Pass 1 IDiag 1:
E= -681.466280837089 Delta-E= -0.031353481038 Rises=F Damp=T
DIIS: error= 3.23D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -681.466280837089 IErMin= 2 ErrMin= 3.23D-02
ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-02 BMatP= 2.48D-01
IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01
Coeff-Com: -0.920D+00 0.192D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.623D+00 0.162D+01
Gap= 0.390 Goal= None Shift= 0.000
RMSDP=9.21D-04 MaxDP=1.55D-02 DE=-3.14D-02 OVMax= 2.15D-02
Cycle 3 Pass 1 IDiag 1:
E= -681.496733963025 Delta-E= -0.030453125936 Rises=F Damp=F
DIIS: error= 2.02D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -681.496733963025 IErMin= 3 ErrMin= 2.02D-03
ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 5.91D-02
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02
Coeff-Com: -0.152D-01 0.283D-01 0.987D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.149D-01 0.277D-01 0.987D+00
Gap= 0.389 Goal= None Shift= 0.000
RMSDP=1.43D-04 MaxDP=3.33D-03 DE=-3.05D-02 OVMax= 6.67D-03
Cycle 4 Pass 1 IDiag 1:
E= -681.496913837990 Delta-E= -0.000179874965 Rises=F Damp=F
DIIS: error= 6.39D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -681.496913837990 IErMin= 4 ErrMin= 6.39D-04
ErrMax= 6.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 9.67D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.39D-03
Coeff-Com: 0.372D-01-0.790D-01-0.880D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.370D-01-0.785D-01-0.875D-01 0.113D+01
Gap= 0.390 Goal= None Shift= 0.000
RMSDP=6.44D-05 MaxDP=1.52D-03 DE=-1.80D-04 OVMax= 2.23D-03
Cycle 5 Pass 1 IDiag 1:
E= -681.496941511790 Delta-E= -0.000027673800 Rises=F Damp=F
DIIS: error= 1.40D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -681.496941511790 IErMin= 5 ErrMin= 1.40D-04
ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-07 BMatP= 1.09D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
Coeff-Com: -0.456D-02 0.107D-01-0.394D-01-0.253D+00 0.129D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.455D-02 0.107D-01-0.394D-01-0.253D+00 0.129D+01
Gap= 0.390 Goal= None Shift= 0.000
RMSDP=2.16D-05 MaxDP=5.04D-04 DE=-2.77D-05 OVMax= 8.48D-04
Cycle 6 Pass 1 IDiag 1:
E= -681.496943884845 Delta-E= -0.000002373055 Rises=F Damp=F
DIIS: error= 3.16D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -681.496943884845 IErMin= 6 ErrMin= 3.16D-05
ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 6.76D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.587D-03-0.150D-02 0.146D-01 0.296D-01-0.298D+00 0.125D+01
Coeff: 0.587D-03-0.150D-02 0.146D-01 0.296D-01-0.298D+00 0.125D+01
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=2.19D-06 MaxDP=4.38D-05 DE=-2.37D-06 OVMax= 1.66D-04
Cycle 7 Pass 1 IDiag 1:
E= -681.496943946290 Delta-E= -0.000000061446 Rises=F Damp=F
DIIS: error= 9.20D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -681.496943946290 IErMin= 7 ErrMin= 9.20D-06
ErrMax= 9.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-10 BMatP= 1.68D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.669D-04-0.117D-03-0.270D-02 0.641D-02 0.137D-01-0.379D+00
Coeff-Com: 0.136D+01
Coeff: 0.669D-04-0.117D-03-0.270D-02 0.641D-02 0.137D-01-0.379D+00
Coeff: 0.136D+01
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=7.07D-07 MaxDP=1.47D-05 DE=-6.14D-08 OVMax= 5.46D-05
Cycle 8 Pass 1 IDiag 1:
E= -681.496943950065 Delta-E= -0.000000003774 Rises=F Damp=F
DIIS: error= 3.35D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -681.496943950065 IErMin= 8 ErrMin= 3.35D-07
ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 9.30D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.187D-04 0.343D-04 0.502D-03-0.157D-02-0.805D-03 0.750D-01
Coeff-Com: -0.317D+00 0.124D+01
Coeff: -0.187D-04 0.343D-04 0.502D-03-0.157D-02-0.805D-03 0.750D-01
Coeff: -0.317D+00 0.124D+01
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=6.86D-08 MaxDP=2.24D-06 DE=-3.77D-09 OVMax= 2.54D-06
Cycle 9 Pass 1 IDiag 1:
E= -681.496943950080 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 2.97D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -681.496943950080 IErMin= 9 ErrMin= 2.97D-08
ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-14 BMatP= 5.35D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.299D-05-0.539D-05-0.933D-04 0.319D-03-0.291D-04-0.132D-01
Coeff-Com: 0.598D-01-0.312D+00 0.127D+01
Coeff: 0.299D-05-0.539D-05-0.933D-04 0.319D-03-0.291D-04-0.132D-01
Coeff: 0.598D-01-0.312D+00 0.127D+01
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=8.39D-09 MaxDP=1.64D-07 DE=-1.52D-11 OVMax= 2.58D-07
SCF Done: E(ROHF) = -681.496943950 A.U. after 9 cycles
NFock= 9 Conv=0.84D-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= 6.813865857978D+02 PE=-1.749848408958D+03 EE= 3.241442944802D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Apr 1 14:11:34 2019, MaxMem= 33554432 cpu: 3.1
(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= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+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 1.25D-05
Largest core mixing into a valence orbital is 5.19D-06
Largest valence mixing into a core orbital is 1.25D-05
Largest core mixing into a valence orbital is 5.19D-06
Range of M.O.s used for correlation: 3 118
NBasis= 118 NAE= 15 NBE= 15 NFC= 2 NFV= 0
NROrb= 116 NOA= 13 NOB= 13 NVA= 103 NVB= 103
**** Warning!!: The largest alpha MO coefficient is 0.15039654D+02
**** Warning!!: The largest beta MO coefficient is 0.15039654D+02
Singles contribution to E2= -0.3037539203D-14
Leave Link 801 at Mon Apr 1 14:11:36 2019, MaxMem= 33554432 cpu: 2.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 13 LenV= 32903837
LASXX= 1189344 LTotXX= 1189344 LenRXX= 2431924
LTotAB= 1242580 MaxLAS= 9135464 LenRXY= 0
NonZer= 3621268 LenScr= 5898240 LnRSAI= 9135464
LnScr1= 14417920 LExtra= 0 Total= 31883548
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 13.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 13 LenV= 32903837
LASXX= 1189344 LTotXX= 1189344 LenRXX= 2165676
LTotAB= 976332 MaxLAS= 9135464 LenRXY= 0
NonZer= 3355020 LenScr= 5308416 LnRSAI= 9135464
LnScr1= 14417920 LExtra= 0 Total= 31027476
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 13.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2364173219D-01 E2= -0.5048842327D-01
alpha-beta T2 = 0.1358311809D+00 E2= -0.3029008868D+00
beta-beta T2 = 0.2364173219D-01 E2= -0.5048842327D-01
ANorm= 0.1087710736D+01
E2 = -0.4038777333D+00 EUMP2 = -0.68190082168342D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.68149694395D+03 E(PMP2)= -0.68190082168D+03
Leave Link 804 at Mon Apr 1 14:11:52 2019, MaxMem= 33554432 cpu: 15.5
(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=29181776.
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= 7021 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= 494
NAB= 169 NAA= 78 NBB= 78.
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
MP4(R+Q)= 0.30537717D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.9179178D-01 conv= 1.00D-05.
RLE energy= -0.3867254495
E3= -0.12624685D-01 EROMP3= -0.68191344637D+03
E4(SDQ)= 0.25745621D-02 ROMP4(SDQ)= -0.68191087181D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.38596470 E(Corr)= -681.88290865
NORM(A)= 0.10763408D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 5.2442327D-01 conv= 1.00D-05.
RLE energy= -0.3946646734
DE(Corr)= -0.39986870 E(CORR)= -681.89681265 Delta=-1.39D-02
NORM(A)= 0.10810067D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 2.7046939D-01 conv= 1.00D-05.
RLE energy= -0.4032782279
DE(Corr)= -0.40717977 E(CORR)= -681.90412372 Delta=-7.31D-03
NORM(A)= 0.10869397D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 2.2496063D-01 conv= 1.00D-05.
RLE energy= -0.4151175129
DE(Corr)= -0.40777092 E(CORR)= -681.90471487 Delta=-5.91D-04
NORM(A)= 0.10996276D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 3.7167976D-02 conv= 1.00D-05.
RLE energy= -0.4133753912
DE(Corr)= -0.41472741 E(CORR)= -681.91167136 Delta=-6.96D-03
NORM(A)= 0.10981806D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 1.4634177D-02 conv= 1.00D-05.
RLE energy= -0.4140276072
DE(Corr)= -0.41364846 E(CORR)= -681.91059241 Delta= 1.08D-03
NORM(A)= 0.10990439D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 1.6962170D-03 conv= 1.00D-05.
RLE energy= -0.4140125724
DE(Corr)= -0.41401632 E(CORR)= -681.91096027 Delta=-3.68D-04
NORM(A)= 0.10990517D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 6.2972393D-04 conv= 1.00D-05.
RLE energy= -0.4140163993
DE(Corr)= -0.41401592 E(CORR)= -681.91095987 Delta= 3.98D-07
NORM(A)= 0.10990506D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 1.7845878D-04 conv= 1.00D-05.
RLE energy= -0.4140150699
DE(Corr)= -0.41401417 E(CORR)= -681.91095812 Delta= 1.76D-06
NORM(A)= 0.10990501D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 6.2028366D-05 conv= 1.00D-05.
RLE energy= -0.4140156552
DE(Corr)= -0.41401518 E(CORR)= -681.91095913 Delta=-1.01D-06
NORM(A)= 0.10990507D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 1.9552416D-05 conv= 1.00D-05.
RLE energy= -0.4140153273
DE(Corr)= -0.41401528 E(CORR)= -681.91095923 Delta=-1.09D-07
NORM(A)= 0.10990507D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 5.8984886D-06 conv= 1.00D-05.
RLE energy= -0.4140154797
DE(Corr)= -0.41401546 E(CORR)= -681.91095941 Delta=-1.80D-07
NORM(A)= 0.10990509D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 494
NAB= 169 NAA= 78 NBB= 78.
Norm of the A-vectors is 2.3490659D-06 conv= 1.00D-05.
RLE energy= -0.4140154539
DE(Corr)= -0.41401544 E(CORR)= -681.91095939 Delta= 2.52D-08
NORM(A)= 0.10990509D+01
CI/CC converged in 13 iterations to DelEn= 2.52D-08 Conv= 1.00D-07 ErrA1= 2.35D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 15 15 17 17 -0.107947D+00
ABAB 14 14 16 16 -0.107947D+00
Largest amplitude= 1.08D-01
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