loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
2f9f38a7d5
srDFT_G2/G09/C2/C2_v5z.out

731 lines
38 KiB
Plaintext
Raw Normal View History

atoms
2019-04-01 13:29:55 +02:00
Entering Gaussian System, Link 0=g09
Input=C2_v5z.inp
Output=C2_v5z.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-39970.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39971.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 11:09:52 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 CC
Variables:
CC 1.2425
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= 12 12
AtmWgt= 12.0000000 12.0000000
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000
Leave Link 101 at Mon Apr 1 11:09:52 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.242500
---------------------------------------------------------------------
Stoichiometry C2
Framework group D*H[C*(C.C)]
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 6 0 0.000000 0.000000 0.621250
2 6 0 0.000000 0.000000 -0.621250
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 54.5598479 54.5598479
Leave Link 202 at Mon Apr 1 11:09:52 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 8 primitive shells out of 84 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.173992360055
0.9677000000D+05 0.4625203266D-04
0.1450000000D+05 0.3324069183D-03
0.3300000000D+04 0.1767277677D-02
0.9358000000D+03 0.7354171702D-02
0.3062000000D+03 0.2611963959D-01
0.1113000000D+03 0.7807287867D-01
0.4390000000D+02 0.1959607249D+00
0.1840000000D+02 0.3683568961D+00
0.8054000000D+01 0.4404591813D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.173992360055
0.9358000000D+03 -0.5149307386D-04
0.3062000000D+03 -0.1884316386D-03
0.1113000000D+03 -0.2667334384D-02
0.4390000000D+02 -0.1333849355D-01
0.1840000000D+02 -0.7549891227D-01
0.8054000000D+01 -0.2599952349D+00
0.3637000000D+01 -0.6974918333D+00
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.173992360055
0.1656000000D+01 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.173992360055
0.6333000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.173992360055
0.2545000000D+00 0.1000000000D+01
Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.173992360055
0.1019000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.173992360055
0.1018000000D+03 0.6748259919D-02
0.2404000000D+02 0.5283486105D-01
0.7571000000D+01 0.2398548186D+00
0.2732000000D+01 0.7877211236D+00
Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.173992360055
0.1085000000D+01 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.173992360055
0.4496000000D+00 0.1000000000D+01
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.173992360055
0.1876000000D+00 0.1000000000D+01
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.173992360055
0.7606000000D-01 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.173992360055
0.3134000000D+01 0.1000000000D+01
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.173992360055
0.1233000000D+01 0.1000000000D+01
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.173992360055
0.4850000000D+00 0.1000000000D+01
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.173992360055
0.1910000000D+00 0.1000000000D+01
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.173992360055
0.2006000000D+01 0.1000000000D+01
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.173992360055
0.8380000000D+00 0.1000000000D+01
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.173992360055
0.3500000000D+00 0.1000000000D+01
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.173992360055
0.1753000000D+01 0.1000000000D+01
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.173992360055
0.6780000000D+00 0.1000000000D+01
Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.173992360055
0.1259000000D+01 0.1000000000D+01
Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.173992360055
0.9677000000D+05 0.4625203266D-04
0.1450000000D+05 0.3324069183D-03
0.3300000000D+04 0.1767277677D-02
0.9358000000D+03 0.7354171702D-02
0.3062000000D+03 0.2611963959D-01
0.1113000000D+03 0.7807287867D-01
0.4390000000D+02 0.1959607249D+00
0.1840000000D+02 0.3683568961D+00
0.8054000000D+01 0.4404591813D+00
Atom C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.173992360055
0.9358000000D+03 -0.5149307386D-04
0.3062000000D+03 -0.1884316386D-03
0.1113000000D+03 -0.2667334384D-02
0.4390000000D+02 -0.1333849355D-01
0.1840000000D+02 -0.7549891227D-01
0.8054000000D+01 -0.2599952349D+00
0.3637000000D+01 -0.6974918333D+00
Atom C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.173992360055
0.1656000000D+01 0.1000000000D+01
Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.173992360055
0.6333000000D+00 0.1000000000D+01
Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.173992360055
0.2545000000D+00 0.1000000000D+01
Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.173992360055
0.1019000000D+00 0.1000000000D+01
Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.173992360055
0.1018000000D+03 0.6748259919D-02
0.2404000000D+02 0.5283486105D-01
0.7571000000D+01 0.2398548186D+00
0.2732000000D+01 0.7877211236D+00
Atom C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.173992360055
0.1085000000D+01 0.1000000000D+01
Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.173992360055
0.4496000000D+00 0.1000000000D+01
Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.173992360055
0.1876000000D+00 0.1000000000D+01
Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.173992360055
0.7606000000D-01 0.1000000000D+01
Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.173992360055
0.3134000000D+01 0.1000000000D+01
Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.173992360055
0.1233000000D+01 0.1000000000D+01
Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.173992360055
0.4850000000D+00 0.1000000000D+01
Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.173992360055
0.1910000000D+00 0.1000000000D+01
Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.173992360055
0.2006000000D+01 0.1000000000D+01
Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.173992360055
0.8380000000D+00 0.1000000000D+01
Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.173992360055
0.3500000000D+00 0.1000000000D+01
Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.173992360055
0.1753000000D+01 0.1000000000D+01
Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.173992360055
0.6780000000D+00 0.1000000000D+01
Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.173992360055
0.1259000000D+01 0.1000000000D+01
There are 50 symmetry adapted cartesian basis functions of AG symmetry.
There are 16 symmetry adapted cartesian basis functions of B1G symmetry.
There are 30 symmetry adapted cartesian basis functions of B2G symmetry.
There are 30 symmetry adapted cartesian basis functions of B3G symmetry.
There are 16 symmetry adapted cartesian basis functions of AU symmetry.
There are 50 symmetry adapted cartesian basis functions of B1U symmetry.
There are 30 symmetry adapted cartesian basis functions of B2U symmetry.
There are 30 symmetry adapted cartesian basis functions of B3U symmetry.
There are 34 symmetry adapted basis functions of AG symmetry.
There are 13 symmetry adapted basis functions of B1G symmetry.
There are 22 symmetry adapted basis functions of B2G symmetry.
There are 22 symmetry adapted basis functions of B3G symmetry.
There are 13 symmetry adapted basis functions of AU symmetry.
There are 34 symmetry adapted basis functions of B1U symmetry.
There are 22 symmetry adapted basis functions of B2U symmetry.
There are 22 symmetry adapted basis functions of B3U symmetry.
182 basis functions, 298 primitive gaussians, 252 cartesian basis functions
6 alpha electrons 6 beta electrons
nuclear repulsion energy 15.3322973917 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 11:09:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 182 RedAO= T EigKep= 2.91D-05 NBF= 34 13 22 22 13 34 22 22
NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 34 13 22 22 13 34 22 22
Leave Link 302 at Mon Apr 1 11:09:54 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 11:09:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.61D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -75.4760979451417
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
Virtual (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG)
(PIG) (PIG) (DLTG) (DLTG) (SGU) (SGU) (PIU) (PIU)
(DLTU) (DLTU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU)
(SGG) (PIG) (PIG) (SGU) (PHIU) (PHIU) (SGG) (DLTG)
(DLTG) (PIU) (PIU) (PHIG) (PHIG) (DLTG) (DLTG)
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU)
(DLTU) (DLTU) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU)
(PIU) (SGG) (PIG) (PIG) (?A) (?A) (PHIU) (PHIU)
(DLTG) (DLTG) (?B) (?B) (PIU) (PIU) (SGU) (PHIU)
(PHIU) (PIG) (PIG) (DLTU) (DLTU) (PHIG) (PHIG)
(SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIG) (PHIG)
(SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG)
(SGU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGG)
(PIG) (PIG) (?A) (?A) (PHIU) (PHIU) (?C) (?C)
(?D) (?D) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG)
(SGU) (?B) (?B) (SGG) (PIU) (PIU) (DLTU) (DLTU)
(PIG) (PIG) (SGU) (PHIG) (PHIG) (SGG) (PHIU) (PHIU)
(?A) (?A) (PHIU) (PHIU) (PIU) (PIU) (SGU) (SGG)
(?B) (?B) (DLTG) (DLTG) (PHIG) (PHIG) (PHIG) (PHIG)
(DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU)
(DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG)
(SGU) (SGG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Mon Apr 1 11:09:55 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 212818 IEndB= 212818 NGot= 33554432 MDV= 33422011
LenX= 33422011 LenY= 33358066
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
E= -75.3262837312204
DIIS: error= 6.49D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.3262837312204 IErMin= 1 ErrMin= 6.49D-02
ErrMax= 6.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.50D-01
IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.310 Goal= None Shift= 0.000
GapD= 0.310 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.19D-03 MaxDP=5.24D-02 OVMax= 1.32D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 5.67D-04 CP: 9.70D-01
E= -75.3646837002260 Delta-E= -0.038399969006 Rises=F Damp=T
DIIS: error= 2.93D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -75.3646837002260 IErMin= 2 ErrMin= 2.93D-02
ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-02 BMatP= 1.50D-01
IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01
Coeff-Com: -0.876D+00 0.188D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.619D+00 0.162D+01
Gap= 0.333 Goal= None Shift= 0.000
RMSDP=5.15D-04 MaxDP=1.78D-02 DE=-3.84D-02 OVMax= 2.42D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 2.72D-04 CP: 9.64D-01 1.77D+00
E= -75.4053499110545 Delta-E= -0.040666210828 Rises=F Damp=F
DIIS: error= 4.75D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -75.4053499110545 IErMin= 3 ErrMin= 4.75D-03
ErrMax= 4.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-04 BMatP= 3.84D-02
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.75D-02
Coeff-Com: 0.994D-01-0.247D+00 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.946D-01-0.236D+00 0.114D+01
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=1.13D-04 MaxDP=7.14D-03 DE=-4.07D-02 OVMax= 1.92D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 5.69D-05 CP: 9.72D-01 1.75D+00 1.32D+00
E= -75.4063772893765 Delta-E= -0.001027378322 Rises=F Damp=F
DIIS: error= 1.44D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -75.4063772893765 IErMin= 4 ErrMin= 1.44D-03
ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-05 BMatP= 4.52D-04
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
Coeff-Com: 0.487D-01-0.761D-01-0.466D+00 0.149D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.480D-01-0.750D-01-0.460D+00 0.149D+01
Gap= 0.343 Goal= None Shift= 0.000
RMSDP=6.75D-05 MaxDP=4.31D-03 DE=-1.03D-03 OVMax= 8.97D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 5.59D-06 CP: 9.76D-01 1.71D+00 1.49D+00 1.55D+00
E= -75.4065226733159 Delta-E= -0.000145383939 Rises=F Damp=F
DIIS: error= 8.36D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -75.4065226733159 IErMin= 5 ErrMin= 8.36D-05
ErrMax= 8.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 6.46D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.359D-02 0.563D-02 0.412D-01-0.172D+00 0.113D+01
Coeff: -0.359D-02 0.563D-02 0.412D-01-0.172D+00 0.113D+01
Gap= 0.344 Goal= None Shift= 0.000
RMSDP=4.06D-06 MaxDP=2.31D-04 DE=-1.45D-04 OVMax= 4.31D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -75.4065226702182 Delta-E= 0.000000003098 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.4065226702182 IErMin= 1 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.344 Goal= None Shift= 0.000
RMSDP=4.06D-06 MaxDP=2.31D-04 DE= 3.10D-09 OVMax= 2.44D-05
Cycle 7 Pass 1 IDiag 1:
RMSU= 6.95D-07 CP: 1.00D+00
E= -75.4065226749023 Delta-E= -0.000000004684 Rises=F Damp=F
DIIS: error= 3.03D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -75.4065226749023 IErMin= 2 ErrMin= 3.03D-06
ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 2.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.354D+00 0.135D+01
Coeff: -0.354D+00 0.135D+01
Gap= 0.344 Goal= None Shift= 0.000
RMSDP=1.95D-07 MaxDP=8.43D-06 DE=-4.68D-09 OVMax= 1.07D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.11D-07 CP: 1.00D+00 1.23D+00
E= -75.4065226754832 Delta-E= -0.000000000581 Rises=F Damp=F
DIIS: error= 7.80D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -75.4065226754832 IErMin= 3 ErrMin= 7.80D-07
ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 2.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.450D-01 0.683D-01 0.977D+00
Coeff: -0.450D-01 0.683D-01 0.977D+00
Gap= 0.344 Goal= None Shift= 0.000
RMSDP=2.09D-08 MaxDP=1.23D-06 DE=-5.81D-10 OVMax= 1.99D-06
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.90D-08 CP: 1.00D+00 1.22D+00 9.56D-01
E= -75.4065226754967 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 1.43D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -75.4065226754967 IErMin= 4 ErrMin= 1.43D-07
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-13 BMatP= 5.90D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.310D-01-0.110D+00-0.644D-01 0.114D+01
Coeff: 0.310D-01-0.110D+00-0.644D-01 0.114D+01
Gap= 0.344 Goal= None Shift= 0.000
RMSDP=1.40D-08 MaxDP=5.65D-07 DE=-1.35D-11 OVMax= 5.89D-07
Cycle 10 Pass 1 IDiag 1:
RMSU= 2.80D-09 CP: 1.00D+00 1.21D+00 8.98D-01 1.43D+00
E= -75.4065226754977 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.85D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -75.4065226754977 IErMin= 5 ErrMin= 2.85D-08
ErrMax= 2.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 5.57D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.303D-02 0.135D-01-0.968D-02-0.245D+00 0.124D+01
Coeff: -0.303D-02 0.135D-01-0.968D-02-0.245D+00 0.124D+01
Gap= 0.344 Goal= None Shift= 0.000
RMSDP=2.58D-09 MaxDP=1.06D-07 DE=-1.05D-12 OVMax= 1.43D-07
SCF Done: E(ROHF) = -75.4065226755 A.U. after 10 cycles
NFock= 10 Conv=0.26D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.539216546640D+01 PE=-2.064466184594D+02 EE= 4.031563292577D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Apr 1 11:17:27 2019, MaxMem= 33554432 cpu: 285.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 7.61D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.51D-04
Largest core mixing into a valence orbital is 6.57D-05
Largest valence mixing into a core orbital is 2.51D-04
Largest core mixing into a valence orbital is 6.57D-05
Range of M.O.s used for correlation: 3 182
NBasis= 182 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 180 NOA= 4 NOB= 4 NVA= 176 NVB= 176
**** Warning!!: The largest alpha MO coefficient is 0.53108980D+02
**** Warning!!: The largest beta MO coefficient is 0.53108980D+02
Singles contribution to E2= -0.9123239933D-15
Leave Link 801 at Mon Apr 1 11:18:17 2019, MaxMem= 33554432 cpu: 31.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 32346923
LASXX= 1442880 LTotXX= 1442880 LenRXX= 2914632
LTotAB= 1471752 MaxLAS= 12428640 LenRXY= 0
NonZer= 4357512 LenScr= 7208960 LnRSAI= 12428640
LnScr1= 19005440 LExtra= 0 Total= 41557672
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 32346923
LASXX= 1442880 LTotXX= 1442880 LenRXX= 2849306
LTotAB= 1406426 MaxLAS= 12428640 LenRXY= 0
NonZer= 4292186 LenScr= 6881280 LnRSAI= 12428640
LnScr1= 19005440 LExtra= 0 Total= 41164666
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2580453902D-01 E2= -0.4520835307D-01
alpha-beta T2 = 0.1611020290D+00 E2= -0.2876756569D+00
beta-beta T2 = 0.2580453902D-01 E2= -0.4520835307D-01
ANorm= 0.1101231632D+01
E2 = -0.3780923630D+00 EUMP2 = -0.75784615038547D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.75406522675D+02 E(PMP2)= -0.75784615039D+02
Leave Link 804 at Mon Apr 1 11:21:43 2019, MaxMem= 33554432 cpu: 130.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Would need an additional 122623077 words for in-memory AO integral storage.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 44 IRICut= 70 DoRegI=T DoRafI=T ISym2E=-1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 44 NMatS0= 0 NMatT0= 16 NMatD0= 44 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
MP4(R+Q)= -0.26063288D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.3696173D-01 conv= 1.00D-05.
RLE energy= -0.3614937819
E3= 0.43424021D-01 EROMP3= -0.75741191018D+02
E4(SDQ)= -0.34032958D-01 ROMP4(SDQ)= -0.75775223975D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.36073163 E(Corr)= -75.767254306
NORM(A)= 0.10904967D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 6.6913767D-01 conv= 1.00D-05.
RLE energy= -0.3523927298
DE(Corr)= -0.31833267 E(CORR)= -75.724855349 Delta= 4.24D-02
NORM(A)= 0.10855471D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 5.1149936D-01 conv= 1.00D-05.
RLE energy= -0.3563368189
DE(Corr)= -0.32708671 E(CORR)= -75.733609389 Delta=-8.75D-03
NORM(A)= 0.10914981D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 3.8348895D-01 conv= 1.00D-05.
RLE energy= -0.3596248635
DE(Corr)= -0.33501467 E(CORR)= -75.741537344 Delta=-7.93D-03
NORM(A)= 0.11346731D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 1.2156182D-01 conv= 1.00D-05.
RLE energy= -0.3654561242
DE(Corr)= -0.36891226 E(CORR)= -75.775434933 Delta=-3.39D-02
NORM(A)= 0.11332426D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 5.9814156D-02 conv= 1.00D-05.
RLE energy= -0.3631982707
DE(Corr)= -0.35997405 E(CORR)= -75.766496721 Delta= 8.94D-03
NORM(A)= 0.11363169D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 7.4666666D-03 conv= 1.00D-05.
RLE energy= -0.3639093338
DE(Corr)= -0.36381842 E(CORR)= -75.770341092 Delta=-3.84D-03
NORM(A)= 0.11378709D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 2.0238148D-03 conv= 1.00D-05.
RLE energy= -0.3639204928
DE(Corr)= -0.36392312 E(CORR)= -75.770445796 Delta=-1.05D-04
NORM(A)= 0.11378028D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 1.2410917D-03 conv= 1.00D-05.
RLE energy= -0.3638938156
DE(Corr)= -0.36389111 E(CORR)= -75.770413787 Delta= 3.20D-05
NORM(A)= 0.11377621D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 5.7794412D-04 conv= 1.00D-05.
RLE energy= -0.3639072690
DE(Corr)= -0.36390324 E(CORR)= -75.770425920 Delta=-1.21D-05
NORM(A)= 0.11377758D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 2.3265723D-04 conv= 1.00D-05.
RLE energy= -0.3639099937
DE(Corr)= -0.36390376 E(CORR)= -75.770426432 Delta=-5.13D-07
NORM(A)= 0.11377958D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 5.9561944D-05 conv= 1.00D-05.
RLE energy= -0.3639106699
DE(Corr)= -0.36391041 E(CORR)= -75.770433082 Delta=-6.65D-06
NORM(A)= 0.11377984D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 2.1208128D-05 conv= 1.00D-05.
RLE energy= -0.3639108655
DE(Corr)= -0.36391067 E(CORR)= -75.770433350 Delta=-2.68D-07
NORM(A)= 0.11377981D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 8.1830844D-06 conv= 1.00D-05.
RLE energy= -0.3639104675
DE(Corr)= -0.36391052 E(CORR)= -75.770433199 Delta= 1.52D-07
NORM(A)= 0.11377973D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 3.9400500D-06 conv= 1.00D-05.
RLE energy= -0.3639103428
DE(Corr)= -0.36391042 E(CORR)= -75.770433096 Delta= 1.03D-07
NORM(A)= 0.11377966D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 1.3208092D-06 conv= 1.00D-05.
RLE energy= -0.3639102381
DE(Corr)= -0.36391027 E(CORR)= -75.770432946 Delta= 1.49D-07
NORM(A)= 0.11377964D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFJK 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
Norm of the A-vectors is 4.4050486D-07 conv= 1.00D-05.
RLE energy= -0.3639102429
DE(Corr)= -0.36391025 E(CORR)= -75.770432924 Delta= 2.27D-08
NORM(A)= 0.11377964D+01
CI/CC converged in 17 iterations to DelEn= 2.27D-08 Conv= 1.00D-07 ErrA1= 4.41D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 4 4 7 7 -0.281718D+00
Largest amplitude= 2.82D-01
Reference in New Issue Copy Permalink