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srDFT_G2/G09/Large_core/Molecules/avtz/S2.out

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aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=S2.inp
Output=S2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-134306.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 134307.
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
5-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=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 Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
S
S 1 R
Variables:
R 1.91216
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= 32 32
AtmWgt= 31.9720718 31.9720718
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 16.0000000 16.0000000
Leave Link 101 at Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.000000
2 16 0 0.000000 0.000000 1.912155
---------------------------------------------------------------------
Stoichiometry S2(3)
Framework group D*H[C*(S.S)]
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 16 0 0.000000 0.000000 0.956078
2 16 0 0.000000 0.000000 -0.956078
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951
Leave Link 202 at Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 26 primitive shells out of 128 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862
0.3741000000D+06 0.5425113228D-04
0.5605000000D+05 0.4211790315D-03
0.1276000000D+05 0.2208660086D-02
0.3615000000D+04 0.9199598750D-02
0.1183000000D+04 0.3213735190D-01
0.4288000000D+03 0.9474510879D-01
0.1678000000D+03 0.2238325198D+00
0.6947000000D+02 0.3748153925D+00
0.2984000000D+02 0.3296923919D+00
0.1272000000D+02 0.8466651172D-01
0.5244000000D+01 -0.1203631365D-02
Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862
0.3615000000D+04 -0.6417861173D-05
0.1183000000D+04 -0.1906784738D-03
0.4288000000D+03 -0.1488973130D-02
0.1678000000D+03 -0.1015373592D-01
0.6947000000D+02 -0.4321086128D-01
0.2984000000D+02 -0.1051992395D+00
0.1272000000D+02 0.3204684289D-01
0.5244000000D+01 0.5225213045D+00
0.2219000000D+01 0.5465588535D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862
0.1183000000D+04 0.4301058736D-05
0.1678000000D+03 0.2119665796D-03
0.6947000000D+02 0.8527390273D-03
0.2984000000D+02 0.4419341710D-02
0.1272000000D+02 -0.1086181378D-02
0.5244000000D+01 -0.7362011711D-01
0.2219000000D+01 -0.3499851706D+00
0.3490000000D+00 0.1160022394D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862
0.7767000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862
0.1322000000D+00 0.1000000000D+01
Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.806724995862
0.4970000000D-01 0.1000000000D+01
Atom S1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 1.806724995862
0.5744000000D+03 0.2495012134D-02
0.1358000000D+03 0.1985550782D-01
0.4319000000D+02 0.9117959218D-01
0.1587000000D+02 0.2622309055D+00
0.6208000000D+01 0.4468316811D+00
0.2483000000D+01 0.3655010168D+00
Atom S1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 1.806724995862
0.1358000000D+03 -0.7091748681D-05
0.4319000000D+02 -0.1065836619D-02
0.1587000000D+02 -0.5910788532D-02
0.6208000000D+01 -0.2268816359D-01
0.2483000000D+01 -0.1079400613D-01
0.3229000000D+00 0.1005933734D+01
Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.806724995862
0.8688000000D+00 0.1000000000D+01
Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.806724995862
0.1098000000D+00 0.1000000000D+01
Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.806724995862
0.3510000000D-01 0.1000000000D+01
Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.806724995862
0.2690000000D+00 0.1000000000D+01
Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.806724995862
0.8190000000D+00 0.1000000000D+01
Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.806724995862
0.1010000000D+00 0.1000000000D+01
Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 1.806724995862
0.5570000000D+00 0.1000000000D+01
Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 1.806724995862
0.2180000000D+00 0.1000000000D+01
Atom S2 Shell 17 S 11 bf 51 - 51 0.000000000000 0.000000000000 -1.806724995862
0.3741000000D+06 0.5425113228D-04
0.5605000000D+05 0.4211790315D-03
0.1276000000D+05 0.2208660086D-02
0.3615000000D+04 0.9199598750D-02
0.1183000000D+04 0.3213735190D-01
0.4288000000D+03 0.9474510879D-01
0.1678000000D+03 0.2238325198D+00
0.6947000000D+02 0.3748153925D+00
0.2984000000D+02 0.3296923919D+00
0.1272000000D+02 0.8466651172D-01
0.5244000000D+01 -0.1203631365D-02
Atom S2 Shell 18 S 9 bf 52 - 52 0.000000000000 0.000000000000 -1.806724995862
0.3615000000D+04 -0.6417861173D-05
0.1183000000D+04 -0.1906784738D-03
0.4288000000D+03 -0.1488973130D-02
0.1678000000D+03 -0.1015373592D-01
0.6947000000D+02 -0.4321086128D-01
0.2984000000D+02 -0.1051992395D+00
0.1272000000D+02 0.3204684289D-01
0.5244000000D+01 0.5225213045D+00
0.2219000000D+01 0.5465588535D+00
Atom S2 Shell 19 S 8 bf 53 - 53 0.000000000000 0.000000000000 -1.806724995862
0.1183000000D+04 0.4301058736D-05
0.1678000000D+03 0.2119665796D-03
0.6947000000D+02 0.8527390273D-03
0.2984000000D+02 0.4419341710D-02
0.1272000000D+02 -0.1086181378D-02
0.5244000000D+01 -0.7362011711D-01
0.2219000000D+01 -0.3499851706D+00
0.3490000000D+00 0.1160022394D+01
Atom S2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -1.806724995862
0.7767000000D+00 0.1000000000D+01
Atom S2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -1.806724995862
0.1322000000D+00 0.1000000000D+01
Atom S2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -1.806724995862
0.4970000000D-01 0.1000000000D+01
Atom S2 Shell 23 P 6 bf 57 - 59 0.000000000000 0.000000000000 -1.806724995862
0.5744000000D+03 0.2495012134D-02
0.1358000000D+03 0.1985550782D-01
0.4319000000D+02 0.9117959218D-01
0.1587000000D+02 0.2622309055D+00
0.6208000000D+01 0.4468316811D+00
0.2483000000D+01 0.3655010168D+00
Atom S2 Shell 24 P 6 bf 60 - 62 0.000000000000 0.000000000000 -1.806724995862
0.1358000000D+03 -0.7091748681D-05
0.4319000000D+02 -0.1065836619D-02
0.1587000000D+02 -0.5910788532D-02
0.6208000000D+01 -0.2268816359D-01
0.2483000000D+01 -0.1079400613D-01
0.3229000000D+00 0.1005933734D+01
Atom S2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.806724995862
0.8688000000D+00 0.1000000000D+01
Atom S2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.806724995862
0.1098000000D+00 0.1000000000D+01
Atom S2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -1.806724995862
0.3510000000D-01 0.1000000000D+01
Atom S2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -1.806724995862
0.2690000000D+00 0.1000000000D+01
Atom S2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -1.806724995862
0.8190000000D+00 0.1000000000D+01
Atom S2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -1.806724995862
0.1010000000D+00 0.1000000000D+01
Atom S2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -1.806724995862
0.5570000000D+00 0.1000000000D+01
Atom S2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -1.806724995862
0.2180000000D+00 0.1000000000D+01
There are 26 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
There are 14 symmetry adapted cartesian basis functions of B2G symmetry.
There are 14 symmetry adapted cartesian basis functions of B3G symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 26 symmetry adapted cartesian basis functions of B1U symmetry.
There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
There are 21 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 12 symmetry adapted basis functions of B2G symmetry.
There are 12 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 21 symmetry adapted basis functions of B1U symmetry.
There are 12 symmetry adapted basis functions of B2U symmetry.
There are 12 symmetry adapted basis functions of B3U symmetry.
100 basis functions, 228 primitive gaussians, 118 cartesian basis functions
17 alpha electrons 15 beta electrons
nuclear repulsion energy 70.8464211727 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 Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.2
(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= 100 RedAO= T EigKep= 3.16D-04 NBF= 21 5 12 12 5 21 12 12
NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12
Leave Link 302 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -794.270106446390
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG)
(DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU)
(SGU) (PIG) (PIG) (PIU) (PIU) (PIU) (PIU) (DLTG)
(DLTG) (SGG) (SGG) (SGU) (PIG) (PIG) (DLTU) (DLTU)
(SGG) (PHIU) (PHIU) (PIG) (PIG) (DLTG) (DLTG)
(PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
(SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU)
(PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG)
(DLTG) (DLTG) (PIU) (PIU) (PIU) (PIU) (PHIU) (PHIU)
(PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) (SGU)
(SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 5.0
(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=14854884.
IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357
LenX= 13418419357 LenY= 13418404992
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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -795.049069508506
DIIS: error= 5.05D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -795.049069508506 IErMin= 1 ErrMin= 5.05D-02
ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-01 BMatP= 1.89D-01
IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.222 Goal= None Shift= 0.000
GapD= 0.222 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.69D-03 MaxDP=7.08D-02 OVMax= 2.80D-02
Cycle 2 Pass 1 IDiag 1:
E= -795.065019062716 Delta-E= -0.015949554210 Rises=F Damp=T
DIIS: error= 2.48D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -795.065019062716 IErMin= 2 ErrMin= 2.48D-02
ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-02 BMatP= 1.89D-01
IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01
Coeff-Com: -0.971D+00 0.197D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.730D+00 0.173D+01
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=1.50D-03 MaxDP=3.37D-02 DE=-1.59D-02 OVMax= 2.88D-02
Cycle 3 Pass 1 IDiag 1:
E= -795.081423483399 Delta-E= -0.016404420683 Rises=F Damp=F
DIIS: error= 2.74D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -795.081423483399 IErMin= 3 ErrMin= 2.74D-03
ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 4.64D-02
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02
Coeff-Com: -0.217D+00 0.428D+00 0.788D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.211D+00 0.417D+00 0.794D+00
Gap= 0.175 Goal= None Shift= 0.000
RMSDP=8.42D-04 MaxDP=2.09D-02 DE=-1.64D-02 OVMax= 2.62D-02
Cycle 4 Pass 1 IDiag 1:
E= -795.081860394615 Delta-E= -0.000436911216 Rises=F Damp=F
DIIS: error= 5.75D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -795.081860394615 IErMin= 4 ErrMin= 5.75D-04
ErrMax= 5.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.82D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03
Coeff-Com: 0.374D-01-0.795D-01 0.627D-01 0.979D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.372D-01-0.791D-01 0.623D-01 0.980D+00
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=1.25D-04 MaxDP=2.79D-03 DE=-4.37D-04 OVMax= 2.60D-03
Cycle 5 Pass 1 IDiag 1:
E= -795.081877645879 Delta-E= -0.000017251264 Rises=F Damp=F
DIIS: error= 1.76D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -795.081877645879 IErMin= 5 ErrMin= 1.76D-04
ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-07 BMatP= 1.06D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
Coeff-Com: 0.156D-01-0.322D-01 0.490D-02 0.155D+00 0.857D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.155D-01-0.321D-01 0.489D-02 0.155D+00 0.857D+00
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=1.28D-05 MaxDP=3.16D-04 DE=-1.73D-05 OVMax= 4.70D-04
Cycle 6 Pass 1 IDiag 1:
E= -795.081878628393 Delta-E= -0.000000982514 Rises=F Damp=F
DIIS: error= 3.54D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -795.081878628393 IErMin= 6 ErrMin= 3.54D-05
ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 9.41D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.262D-03-0.218D-03 0.447D-02-0.473D-01-0.824D-02 0.105D+01
Coeff: 0.262D-03-0.218D-03 0.447D-02-0.473D-01-0.824D-02 0.105D+01
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=6.30D-06 MaxDP=1.17D-04 DE=-9.83D-07 OVMax= 2.45D-04
Cycle 7 Pass 1 IDiag 1:
E= -795.081878752071 Delta-E= -0.000000123678 Rises=F Damp=F
DIIS: error= 1.30D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -795.081878752071 IErMin= 7 ErrMin= 1.30D-05
ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 6.32D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.154D-03 0.351D-03-0.688D-03-0.637D-02-0.464D-01 0.251D-01
Coeff-Com: 0.103D+01
Coeff: -0.154D-03 0.351D-03-0.688D-03-0.637D-02-0.464D-01 0.251D-01
Coeff: 0.103D+01
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=1.78D-06 MaxDP=2.76D-05 DE=-1.24D-07 OVMax= 4.82D-05
Cycle 8 Pass 1 IDiag 1:
E= -795.081878757507 Delta-E= -0.000000005436 Rises=F Damp=F
DIIS: error= 1.21D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -795.081878757507 IErMin= 8 ErrMin= 1.21D-06
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 2.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.206D-04-0.483D-04-0.398D-03 0.144D-02 0.722D-02-0.329D-01
Coeff-Com: -0.577D-01 0.108D+01
Coeff: 0.206D-04-0.483D-04-0.398D-03 0.144D-02 0.722D-02-0.329D-01
Coeff: -0.577D-01 0.108D+01
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=3.85D-07 MaxDP=8.17D-06 DE=-5.44D-09 OVMax= 7.92D-06
Cycle 9 Pass 1 IDiag 1:
E= -795.081878757682 Delta-E= -0.000000000176 Rises=F Damp=F
DIIS: error= 3.87D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -795.081878757682 IErMin= 9 ErrMin= 3.87D-07
ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 8.52D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.102D-04 0.191D-04 0.966D-04 0.243D-04 0.816D-03 0.257D-02
Coeff-Com: -0.292D-01-0.134D+00 0.116D+01
Coeff: -0.102D-04 0.191D-04 0.966D-04 0.243D-04 0.816D-03 0.257D-02
Coeff: -0.292D-01-0.134D+00 0.116D+01
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=5.25D-08 MaxDP=9.79D-07 DE=-1.76D-10 OVMax= 1.70D-06
Cycle 10 Pass 1 IDiag 1:
E= -795.081878757689 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 8.50D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -795.081878757689 IErMin=10 ErrMin= 8.50D-08
ErrMax= 8.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 2.81D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.345D-05-0.614D-05-0.144D-04-0.531D-04-0.438D-03 0.803D-03
Coeff-Com: 0.792D-02-0.116D-01-0.247D+00 0.125D+01
Coeff: 0.345D-05-0.614D-05-0.144D-04-0.531D-04-0.438D-03 0.803D-03
Coeff: 0.792D-02-0.116D-01-0.247D+00 0.125D+01
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=2.34D-07 DE=-7.39D-12 OVMax= 3.81D-07
Cycle 11 Pass 1 IDiag 1:
E= -795.081878757688 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 1.14D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -795.081878757689 IErMin=11 ErrMin= 1.14D-08
ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-15 BMatP= 1.29D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.264D-06 0.456D-06 0.868D-06 0.402D-05-0.365D-05-0.194D-03
Coeff-Com: 0.432D-03 0.553D-02-0.241D-01-0.885D-01 0.111D+01
Coeff: -0.264D-06 0.456D-06 0.868D-06 0.402D-05-0.365D-05-0.194D-03
Coeff: 0.432D-03 0.553D-02-0.241D-01-0.885D-01 0.111D+01
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=2.72D-09 MaxDP=5.91D-08 DE= 1.48D-12 OVMax= 7.70D-08
SCF Done: E(ROHF) = -795.081878758 A.U. after 11 cycles
NFock= 11 Conv=0.27D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.949230751981D+02 PE=-2.034873211690D+03 EE= 3.740218365613D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Fri Apr 5 09:26:47 2019, MaxMem= 13421772800 cpu: 25.1
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+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 4.88D-04
Largest core mixing into a valence orbital is 1.94D-04
Largest valence mixing into a core orbital is 5.16D-04
Largest core mixing into a valence orbital is 2.31D-04
Range of M.O.s used for correlation: 11 100
NBasis= 100 NAE= 17 NBE= 15 NFC= 10 NFV= 0
NROrb= 90 NOA= 7 NOB= 5 NVA= 83 NVB= 85
**** Warning!!: The largest alpha MO coefficient is 0.19099600D+02
**** Warning!!: The largest beta MO coefficient is 0.19072719D+02
Singles contribution to E2= -0.8001348910D-02
Leave Link 801 at Fri Apr 5 09:26:48 2019, MaxMem= 13421772800 cpu: 10.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421311765
LASXX= 305061 LTotXX= 305061 LenRXX= 624239
LTotAB= 319178 MaxLAS= 2418570 LenRXY= 0
NonZer= 929300 LenScr= 1966080 LnRSAI= 2418570
LnScr1= 4325376 LExtra= 0 Total= 9334265
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 13421311765
LASXX= 222501 LTotXX= 222501 LenRXX= 420089
LTotAB= 197588 MaxLAS= 1727550 LenRXY= 0
NonZer= 642590 LenScr= 1441792 LnRSAI= 1727550
LnScr1= 2949120 LExtra= 0 Total= 6538551
MaxDsk= -1 SrtSym= T 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 = 0.2123094979D-01 E2= -0.4748816940D-01
alpha-beta T2 = 0.1111290004D+00 E2= -0.2461280457D+00
beta-beta T2 = 0.2803855619D-01 E2= -0.4278721694D-01
ANorm= 0.1080885361D+01
E2 = -0.3444047810D+00 EUMP2 = -0.79542628353866D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.79508187876D+03 E(PMP2)= -0.79542628354D+03
Leave Link 804 at Fri Apr 5 09:26:49 2019, MaxMem= 13421772800 cpu: 31.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 10 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=14711009.
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= 5050 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= 102
NAB= 35 NAA= 21 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
MP4(R+Q)= 0.32729503D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.5391913D-01 conv= 1.00D-05.
RLE energy= -0.3302910623
E3= -0.18289965D-01 EROMP3= -0.79544457350D+03
E4(SDQ)= 0.19730402D-02 ROMP4(SDQ)= -0.79544260046D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32966614 E(Corr)= -795.41154490
NORM(A)= 0.10729547D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 4.9265835D-01 conv= 1.00D-05.
RLE energy= -0.3403689568
DE(Corr)= -0.34821644 E(CORR)= -795.43009520 Delta=-1.86D-02
NORM(A)= 0.10763966D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.5324186D-01 conv= 1.00D-05.
RLE energy= -0.3496359698
DE(Corr)= -0.35399356 E(CORR)= -795.43587231 Delta=-5.78D-03
NORM(A)= 0.10813254D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 1.8146653D-01 conv= 1.00D-05.
RLE energy= -0.3580264406
DE(Corr)= -0.35533170 E(CORR)= -795.43721046 Delta=-1.34D-03
NORM(A)= 0.10863341D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.5715402D-02 conv= 1.00D-05.
RLE energy= -0.3593484954
DE(Corr)= -0.35897225 E(CORR)= -795.44085101 Delta=-3.64D-03
NORM(A)= 0.10872854D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 3.9627082D-03 conv= 1.00D-05.
RLE energy= -0.3595438547
DE(Corr)= -0.35946379 E(CORR)= -795.44134255 Delta=-4.92D-04
NORM(A)= 0.10874328D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 7.9278463D-04 conv= 1.00D-05.
RLE energy= -0.3595346321
DE(Corr)= -0.35953469 E(CORR)= -795.44141345 Delta=-7.09D-05
NORM(A)= 0.10874324D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.5381361D-04 conv= 1.00D-05.
RLE energy= -0.3595363913
DE(Corr)= -0.35953634 E(CORR)= -795.44141510 Delta=-1.65D-06
NORM(A)= 0.10874329D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 7.0298718D-05 conv= 1.00D-05.
RLE energy= -0.3595357243
DE(Corr)= -0.35953564 E(CORR)= -795.44141440 Delta= 7.05D-07
NORM(A)= 0.10874326D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.0884670D-05 conv= 1.00D-05.
RLE energy= -0.3595359606
DE(Corr)= -0.35953603 E(CORR)= -795.44141479 Delta=-3.91D-07
NORM(A)= 0.10874327D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 6.8291056D-06 conv= 1.00D-05.
RLE energy= -0.3595359222
DE(Corr)= -0.35953590 E(CORR)= -795.44141466 Delta= 1.31D-07
NORM(A)= 0.10874327D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 35 NAA= 21 NBB= 10.
Norm of the A-vectors is 2.2197270D-06 conv= 1.00D-05.
RLE energy= -0.3595359396
DE(Corr)= -0.35953594 E(CORR)= -795.44141470 Delta=-3.95D-08
NORM(A)= 0.10874327D+01
CI/CC converged in 12 iterations to DelEn=-3.95D-08 Conv= 1.00D-07 ErrA1= 2.22D-06 Conv= 1.00D-05
Largest amplitude= 7.77D-02
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