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srDFT_G2/G09/Large_core/Atoms/v5z/Be.out

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v5z
2019-04-01 13:38:24 +02:00
Entering Gaussian System, Link 0=g09
Input=Be.inp
Output=Be.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-61995.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61996.
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
******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
-------------------------------------
#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 13:37:59 2019, MaxMem= 13421772800 cpu: 2.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Be
NAtoms= 1 NQM= 1 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
IAtWgt= 9
AtmWgt= 9.0121825
NucSpn= 3
AtZEff= 0.0000000
NQMom= 5.2880000
NMagM= -1.1779000
AtZNuc= 4.0000000
Leave Link 101 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Be
Framework group OH[O(Be)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 0.8
(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: 4 primitive shells out of 42 were deleted.
AO basis set (Overlap normalization):
Atom Be1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.5462000000D+05 0.3965424952D-04
0.8180000000D+04 0.2800072074D-03
0.1862000000D+04 0.1466733318D-02
0.5273000000D+03 0.6076734959D-02
0.1720000000D+03 0.2198973524D-01
0.6210000000D+02 0.6660654073D-01
0.2421000000D+02 0.1766726585D+00
0.9993000000D+01 0.3471968820D+00
0.4305000000D+01 0.4933554283D+00
Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1862000000D+04 0.2417052975D-04
0.1720000000D+03 0.2048571547D-03
0.6210000000D+02 -0.1665383543D-02
0.2421000000D+02 -0.6521590207D-02
0.9993000000D+01 -0.5889855625D-01
0.4305000000D+01 -0.1898516949D+00
0.1921000000D+01 -0.7823501817D+00
Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.8663000000D+00 0.1000000000D+01
Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.2475000000D+00 0.1000000000D+01
Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1009000000D+00 0.1000000000D+01
Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.4129000000D-01 0.1000000000D+01
Atom Be1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.4375000000D+02 0.7374777917D-02
0.1033000000D+02 0.5601569072D-01
0.3226000000D+01 0.2391501837D+00
0.1127000000D+01 0.7900915312D+00
Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.4334000000D+00 0.1000000000D+01
Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.1808000000D+00 0.1000000000D+01
Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.7827000000D-01 0.1000000000D+01
Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.3372000000D-01 0.1000000000D+01
Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.1635000000D+01 0.1000000000D+01
Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.7410000000D+00 0.1000000000D+01
Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.3350000000D+00 0.1000000000D+01
Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
0.1519000000D+00 0.1000000000D+01
Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
0.6860000000D+00 0.1000000000D+01
Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
0.4010000000D+00 0.1000000000D+01
Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
0.2350000000D+00 0.1000000000D+01
Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
0.6030000000D+00 0.1000000000D+01
Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
0.3240000000D+00 0.1000000000D+01
Atom Be1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
0.5100000000D+00 0.1000000000D+01
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 8 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 14 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.
91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 91 RedAO= T EigKep= 3.44D-02 NBF= 20 8 8 8 5 14 14 14
NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
Leave Link 302 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 6.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 13:38:00 2019, MaxMem= 13421772800 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+02 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= -14.5160776946844
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U)
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G)
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G)
(T2G) (T2G) (T2G) (EG) (EG) (EU) (EU) (T2U) (T2U)
(T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
(T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G)
(EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U)
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Mon Apr 1 13:38:01 2019, MaxMem= 13421772800 cpu: 20.9
(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=25333951.
IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
LenX= 13419461675 LenY= 13419445358
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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -14.5669916524007
DIIS: error= 4.92D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -14.5669916524007 IErMin= 1 ErrMin= 4.92D-02
ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02
IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.373 Goal= None Shift= 0.000
GapD= 0.373 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.29D-04 MaxDP=2.81D-02 OVMax= 1.94D-02
Cycle 2 Pass 1 IDiag 1:
E= -14.5698522105833 Delta-E= -0.002860558183 Rises=F Damp=T
DIIS: error= 2.63D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -14.5698522105833 IErMin= 2 ErrMin= 2.63D-02
ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.87D-02
IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
Coeff-Com: -0.114D+01 0.214D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.837D+00 0.184D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=4.68D-04 MaxDP=2.61D-02 DE=-2.86D-03 OVMax= 4.29D-03
Cycle 3 Pass 1 IDiag 1:
E= -14.5730059509022 Delta-E= -0.003153740319 Rises=F Damp=F
DIIS: error= 5.30D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -14.5730059509022 IErMin= 3 ErrMin= 5.30D-04
ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 5.33D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03
Coeff-Com: 0.271D+00-0.533D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.269D+00-0.530D+00 0.126D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=8.71D-05 MaxDP=6.40D-03 DE=-3.15D-03 OVMax= 2.02D-03
Cycle 4 Pass 1 IDiag 1:
E= -14.5730108133743 Delta-E= -0.000004862472 Rises=F Damp=F
DIIS: error= 3.90D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -14.5730108133743 IErMin= 4 ErrMin= 3.90D-05
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 4.12D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
Coeff: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.96D-05 MaxDP=1.45D-03 DE=-4.86D-06 OVMax= 4.27D-04
Cycle 5 Pass 1 IDiag 1:
E= -14.5730109352971 Delta-E= -0.000000121923 Rises=F Damp=F
DIIS: error= 1.24D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -14.5730109352971 IErMin= 5 ErrMin= 1.24D-06
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.01D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
Coeff: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=7.43D-07 MaxDP=5.41D-05 DE=-1.22D-07 OVMax= 1.76D-05
Cycle 6 Pass 1 IDiag 1:
E= -14.5730109354965 Delta-E= -0.000000000199 Rises=F Damp=F
DIIS: error= 1.28D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -14.5730109354965 IErMin= 6 ErrMin= 1.28D-07
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-14 BMatP= 3.23D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
Coeff: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=4.94D-07 DE=-1.99D-10 OVMax= 5.86D-07
Cycle 7 Pass 1 IDiag 1:
E= -14.5730109354968 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.58D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -14.5730109354968 IErMin= 7 ErrMin= 5.58D-09
ErrMax= 5.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-16 BMatP= 9.94D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
Coeff-Com: 0.119D+01
Coeff: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
Coeff: 0.119D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-3.23D-13 OVMax= 4.02D-08
SCF Done: E(ROHF) = -14.5730109355 A.U. after 7 cycles
NFock= 7 Conv=0.15D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.457303145161D+01 PE=-3.363519926614D+01 EE= 4.489156879037D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Apr 1 13:38:11 2019, MaxMem= 13421772800 cpu: 258.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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 6.31D-04
Largest core mixing into a valence orbital is 2.10D-04
Largest valence mixing into a core orbital is 6.31D-04
Largest core mixing into a valence orbital is 2.10D-04
Range of M.O.s used for correlation: 2 91
NBasis= 91 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 90 NOA= 1 NOB= 1 NVA= 89 NVB= 89
Singles contribution to E2= -0.6205670098D-19
Leave Link 801 at Mon Apr 1 13:38:18 2019, MaxMem= 13421772800 cpu: 144.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421241475
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
LTotAB= 47915 MaxLAS= 720090 LenRXY= 720090
NonZer= 776790 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2338621
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 13421241475
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
LTotAB= 46749 MaxLAS= 720090 LenRXY= 720090
NonZer= 776790 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2338621
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 1.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.2892213089D-01 E2= -0.2988604990D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1014357990D+01
E2 = -0.2988604990D-01 EUMP2 = -0.14602896985400D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14602896985D+02
Leave Link 804 at Mon Apr 1 13:38:21 2019, MaxMem= 13421772800 cpu: 77.7
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