v5z
This commit is contained in:
parent
2f9f38a7d5
commit
12a2384d5c
2
G09/Large_core/Atoms/v5z/Be.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/Be.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,1
|
||||
Be
|
||||
10
G09/Large_core/Atoms/v5z/Be.inp
Normal file
10
G09/Large_core/Atoms/v5z/Be.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Be
|
||||
|
||||
|
||||
439
G09/Large_core/Atoms/v5z/Be.out
Normal file
439
G09/Large_core/Atoms/v5z/Be.out
Normal file
@ -0,0 +1,439 @@
|
||||
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
|
||||
2
G09/Large_core/Atoms/v5z/C.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
C
|
||||
10
G09/Large_core/Atoms/v5z/C.inp
Normal file
10
G09/Large_core/Atoms/v5z/C.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
C
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/Cl.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Cl
|
||||
10
G09/Large_core/Atoms/v5z/Cl.inp
Normal file
10
G09/Large_core/Atoms/v5z/Cl.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Cl
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/F.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
F
|
||||
10
G09/Large_core/Atoms/v5z/F.inp
Normal file
10
G09/Large_core/Atoms/v5z/F.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
F
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/H.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/H.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
H
|
||||
10
G09/Large_core/Atoms/v5z/H.inp
Normal file
10
G09/Large_core/Atoms/v5z/H.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
H
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/Li.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Li
|
||||
10
G09/Large_core/Atoms/v5z/Li.inp
Normal file
10
G09/Large_core/Atoms/v5z/Li.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Li
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/Mg.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,1
|
||||
Mg
|
||||
10
G09/Large_core/Atoms/v5z/Mg.inp
Normal file
10
G09/Large_core/Atoms/v5z/Mg.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Mg
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/N.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,4
|
||||
N
|
||||
10
G09/Large_core/Atoms/v5z/N.inp
Normal file
10
G09/Large_core/Atoms/v5z/N.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
N
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/Na.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Na
|
||||
10
G09/Large_core/Atoms/v5z/Na.inp
Normal file
10
G09/Large_core/Atoms/v5z/Na.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Na
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/O.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
O
|
||||
10
G09/Large_core/Atoms/v5z/O.inp
Normal file
10
G09/Large_core/Atoms/v5z/O.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/P.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,4
|
||||
P
|
||||
10
G09/Large_core/Atoms/v5z/P.inp
Normal file
10
G09/Large_core/Atoms/v5z/P.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
P
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/S.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
S
|
||||
10
G09/Large_core/Atoms/v5z/S.inp
Normal file
10
G09/Large_core/Atoms/v5z/S.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
S
|
||||
|
||||
|
||||
2
G09/Large_core/Atoms/v5z/Si.g09_zmat
Normal file
2
G09/Large_core/Atoms/v5z/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
Si
|
||||
10
G09/Large_core/Atoms/v5z/Si.inp
Normal file
10
G09/Large_core/Atoms/v5z/Si.inp
Normal file
@ -0,0 +1,10 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
Si
|
||||
|
||||
|
||||
6
G09/Large_core/Atoms/v5z/ccsdt_fc_v5z.template
Normal file
6
G09/Large_core/Atoms/v5z/ccsdt_fc_v5z.template
Normal file
@ -0,0 +1,6 @@
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
8
G09/Large_core/Atoms/v5z/create_ezfio.sh
Executable file
8
G09/Large_core/Atoms/v5z/create_ezfio.sh
Executable file
@ -0,0 +1,8 @@
|
||||
#! /bin/bash
|
||||
|
||||
for OUT in $( ls *.out ); do
|
||||
MOL=${OUT%.*}
|
||||
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
|
||||
done
|
||||
|
||||
|
||||
19
G09/Large_core/Atoms/v5z/create_input.sh
Executable file
19
G09/Large_core/Atoms/v5z/create_input.sh
Executable file
@ -0,0 +1,19 @@
|
||||
#! /bin/bash
|
||||
|
||||
if [ $# != 1 ]
|
||||
then
|
||||
echo "Please provide template file"
|
||||
fi
|
||||
|
||||
if [ $# = 1 ]
|
||||
then
|
||||
|
||||
for XYZ in $( ls *.g09_zmat ); do
|
||||
MOL=${XYZ%.*}
|
||||
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
|
||||
echo >> ${MOL}.inp
|
||||
echo >> ${MOL}.inp
|
||||
done
|
||||
|
||||
fi
|
||||
|
||||
15
G09/Large_core/Atoms/v5z/list_atoms
Normal file
15
G09/Large_core/Atoms/v5z/list_atoms
Normal file
@ -0,0 +1,15 @@
|
||||
list_atom="
|
||||
Be
|
||||
Cl
|
||||
C
|
||||
F
|
||||
H
|
||||
Li
|
||||
Mg
|
||||
Na
|
||||
N
|
||||
O
|
||||
P
|
||||
Si
|
||||
S
|
||||
"
|
||||
10
G09/Large_core/Atoms/v5z/run_g09.sh
Executable file
10
G09/Large_core/Atoms/v5z/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv3 -c 24 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls *.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
||||
0
G09/Large_core/Atoms/v5z/slurm-42443.out
Normal file
0
G09/Large_core/Atoms/v5z/slurm-42443.out
Normal file
Binary file not shown.
11
G09/Large_core/Molecules/v5z/BeH.inp
Normal file
11
G09/Large_core/Molecules/v5z/BeH.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Be
|
||||
H,1,RBEH
|
||||
|
||||
RBEH=1.34380733
|
||||
12302
G09/Large_core/Molecules/v5z/BeH.out
Normal file
12302
G09/Large_core/Molecules/v5z/BeH.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/v5z/BeH.xyz
Normal file
5
G09/Large_core/Molecules/v5z/BeH.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,2
|
||||
Be
|
||||
H,1,RBEH
|
||||
|
||||
RBEH=1.34380733
|
||||
16
G09/Large_core/Molecules/v5z/C2H2.inp
Normal file
16
G09/Large_core/Molecules/v5z/C2H2.inp
Normal file
@ -0,0 +1,16 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
C,1,CC
|
||||
X,2,1.,1,90.
|
||||
H,2,CH,3,90.,1,180.,0
|
||||
X,1,1.,2,90.,3,180.,0
|
||||
H,1,CH,5,90.,2,180.,0
|
||||
|
||||
CC=1.1989086
|
||||
CH=1.06216907
|
||||
643
G09/Large_core/Molecules/v5z/C2H2.out
Normal file
643
G09/Large_core/Molecules/v5z/C2H2.out
Normal file
@ -0,0 +1,643 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=C2H2.inp
|
||||
Output=C2H2.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-110380.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110381.
|
||||
|
||||
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
|
||||
******************************************
|
||||
%nproc=24
|
||||
Will use up to 24 processors via shared memory.
|
||||
%mem=100GB
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
-------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Apr 1 13:37:20 2019, MaxMem= 13421772800 cpu: 1.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 1
|
||||
C
|
||||
C 1 CC
|
||||
X 2 1. 1 90.
|
||||
H 2 CH 3 90. 1 180. 0
|
||||
X 1 1. 2 90. 3 180. 0
|
||||
H 1 CH 5 90. 2 180. 0
|
||||
Variables:
|
||||
CC 1.19891
|
||||
CH 1.06217
|
||||
|
||||
NAtoms= 4 NQM= 4 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 3 4
|
||||
IAtWgt= 12 12 1 1
|
||||
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250
|
||||
NucSpn= 0 0 1 1
|
||||
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
|
||||
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000
|
||||
Leave Link 101 at Mon Apr 1 13:37:20 2019, MaxMem= 13421772800 cpu: 1.8
|
||||
(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 1.198909
|
||||
3 1 0 0.000000 0.000000 2.261078
|
||||
4 1 0 0.000000 0.000000 -1.062169
|
||||
---------------------------------------------------------------------
|
||||
Distance matrix (angstroms):
|
||||
1 2 3 4
|
||||
1 C 0.000000
|
||||
2 C 1.198909 0.000000
|
||||
3 H 2.261078 1.062169 0.000000
|
||||
4 H 1.062169 2.261078 3.323247 0.000000
|
||||
Stoichiometry C2H2
|
||||
Framework group D*H[C*(HC.CH)]
|
||||
Deg. of freedom 2
|
||||
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 0.599454
|
||||
2 6 0 0.000000 0.000000 -0.599454
|
||||
3 1 0 0.000000 0.000000 -1.661623
|
||||
4 1 0 0.000000 0.000000 1.661623
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441
|
||||
Leave Link 202 at Mon Apr 1 13:37:20 2019, MaxMem= 13421772800 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pV5Z (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 8 primitive shells out of 120 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181
|
||||
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 1.132804456181
|
||||
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 1.132804456181
|
||||
0.1656000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181
|
||||
0.6333000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.132804456181
|
||||
0.2545000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.132804456181
|
||||
0.1019000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.132804456181
|
||||
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 1.132804456181
|
||||
0.1085000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.132804456181
|
||||
0.4496000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.132804456181
|
||||
0.1876000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.132804456181
|
||||
0.7606000000D-01 0.1000000000D+01
|
||||
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.132804456181
|
||||
0.3134000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.132804456181
|
||||
0.1233000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.132804456181
|
||||
0.4850000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.132804456181
|
||||
0.1910000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.132804456181
|
||||
0.2006000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.132804456181
|
||||
0.8380000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.132804456181
|
||||
0.3500000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.132804456181
|
||||
0.1753000000D+01 0.1000000000D+01
|
||||
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.132804456181
|
||||
0.6780000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.132804456181
|
||||
0.1259000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.132804456181
|
||||
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 -1.132804456181
|
||||
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 -1.132804456181
|
||||
0.1656000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.6333000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.2545000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.1019000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.132804456181
|
||||
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 -1.132804456181
|
||||
0.1085000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.4496000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.1876000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.7606000000D-01 0.1000000000D+01
|
||||
Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.3134000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.1233000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.4850000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.1910000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.2006000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.8380000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.3500000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.1753000000D+01 0.1000000000D+01
|
||||
Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.6780000000D+00 0.1000000000D+01
|
||||
Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.132804456181
|
||||
0.1259000000D+01 0.1000000000D+01
|
||||
Atom H3 Shell 43 S 4 bf 183 - 183 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.4020000000D+03 0.5088104278D-02
|
||||
0.6024000000D+02 0.3948295972D-01
|
||||
0.1373000000D+02 0.2042718854D+00
|
||||
0.3905000000D+01 0.8184370745D+00
|
||||
Atom H3 Shell 44 S 1 bf 184 - 184 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.1283000000D+01 0.1000000000D+01
|
||||
Atom H3 Shell 45 S 1 bf 185 - 185 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.4655000000D+00 0.1000000000D+01
|
||||
Atom H3 Shell 46 S 1 bf 186 - 186 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.1811000000D+00 0.1000000000D+01
|
||||
Atom H3 Shell 47 S 1 bf 187 - 187 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.7279000000D-01 0.1000000000D+01
|
||||
Atom H3 Shell 48 P 1 bf 188 - 190 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.4516000000D+01 0.1000000000D+01
|
||||
Atom H3 Shell 49 P 1 bf 191 - 193 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.1712000000D+01 0.1000000000D+01
|
||||
Atom H3 Shell 50 P 1 bf 194 - 196 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.6490000000D+00 0.1000000000D+01
|
||||
Atom H3 Shell 51 P 1 bf 197 - 199 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.2460000000D+00 0.1000000000D+01
|
||||
Atom H3 Shell 52 D 1 bf 200 - 204 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.2950000000D+01 0.1000000000D+01
|
||||
Atom H3 Shell 53 D 1 bf 205 - 209 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.1206000000D+01 0.1000000000D+01
|
||||
Atom H3 Shell 54 D 1 bf 210 - 214 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.4930000000D+00 0.1000000000D+01
|
||||
Atom H3 Shell 55 F 1 bf 215 - 221 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.2506000000D+01 0.1000000000D+01
|
||||
Atom H3 Shell 56 F 1 bf 222 - 228 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.8750000000D+00 0.1000000000D+01
|
||||
Atom H3 Shell 57 G 1 bf 229 - 237 0.000000000000 0.000000000000 -3.140013105303
|
||||
0.2358000000D+01 0.1000000000D+01
|
||||
Atom H4 Shell 58 S 4 bf 238 - 238 0.000000000000 0.000000000000 3.140013105303
|
||||
0.4020000000D+03 0.5088104278D-02
|
||||
0.6024000000D+02 0.3948295972D-01
|
||||
0.1373000000D+02 0.2042718854D+00
|
||||
0.3905000000D+01 0.8184370745D+00
|
||||
Atom H4 Shell 59 S 1 bf 239 - 239 0.000000000000 0.000000000000 3.140013105303
|
||||
0.1283000000D+01 0.1000000000D+01
|
||||
Atom H4 Shell 60 S 1 bf 240 - 240 0.000000000000 0.000000000000 3.140013105303
|
||||
0.4655000000D+00 0.1000000000D+01
|
||||
Atom H4 Shell 61 S 1 bf 241 - 241 0.000000000000 0.000000000000 3.140013105303
|
||||
0.1811000000D+00 0.1000000000D+01
|
||||
Atom H4 Shell 62 S 1 bf 242 - 242 0.000000000000 0.000000000000 3.140013105303
|
||||
0.7279000000D-01 0.1000000000D+01
|
||||
Atom H4 Shell 63 P 1 bf 243 - 245 0.000000000000 0.000000000000 3.140013105303
|
||||
0.4516000000D+01 0.1000000000D+01
|
||||
Atom H4 Shell 64 P 1 bf 246 - 248 0.000000000000 0.000000000000 3.140013105303
|
||||
0.1712000000D+01 0.1000000000D+01
|
||||
Atom H4 Shell 65 P 1 bf 249 - 251 0.000000000000 0.000000000000 3.140013105303
|
||||
0.6490000000D+00 0.1000000000D+01
|
||||
Atom H4 Shell 66 P 1 bf 252 - 254 0.000000000000 0.000000000000 3.140013105303
|
||||
0.2460000000D+00 0.1000000000D+01
|
||||
Atom H4 Shell 67 D 1 bf 255 - 259 0.000000000000 0.000000000000 3.140013105303
|
||||
0.2950000000D+01 0.1000000000D+01
|
||||
Atom H4 Shell 68 D 1 bf 260 - 264 0.000000000000 0.000000000000 3.140013105303
|
||||
0.1206000000D+01 0.1000000000D+01
|
||||
Atom H4 Shell 69 D 1 bf 265 - 269 0.000000000000 0.000000000000 3.140013105303
|
||||
0.4930000000D+00 0.1000000000D+01
|
||||
Atom H4 Shell 70 F 1 bf 270 - 276 0.000000000000 0.000000000000 3.140013105303
|
||||
0.2506000000D+01 0.1000000000D+01
|
||||
Atom H4 Shell 71 F 1 bf 277 - 283 0.000000000000 0.000000000000 3.140013105303
|
||||
0.8750000000D+00 0.1000000000D+01
|
||||
Atom H4 Shell 72 G 1 bf 284 - 292 0.000000000000 0.000000000000 3.140013105303
|
||||
0.2358000000D+01 0.1000000000D+01
|
||||
There are 80 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 24 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 46 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 46 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 24 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 80 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 46 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 46 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 56 symmetry adapted basis functions of AG symmetry.
|
||||
There are 20 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 35 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 35 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 20 symmetry adapted basis functions of AU symmetry.
|
||||
There are 56 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 35 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 35 symmetry adapted basis functions of B3U symmetry.
|
||||
292 basis functions, 444 primitive gaussians, 392 cartesian basis functions
|
||||
7 alpha electrons 7 beta electrons
|
||||
nuclear repulsion energy 24.8359060173 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= 4 NActive= 4 NUniq= 2 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 13:37:20 2019, MaxMem= 13421772800 cpu: 1.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
One-electron integral symmetry used in STVInt
|
||||
NBasis= 292 RedAO= T EigKep= 9.64D-06 NBF= 56 20 35 35 20 56 35 35
|
||||
NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 35 35 20 56 35 35
|
||||
Leave Link 302 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 11.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 1.8
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 7.28D-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= -76.9953137212092
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
||||
Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU)
|
||||
(PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (SGG) (PIU)
|
||||
(PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG)
|
||||
(PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
||||
(SGU) (SGG) (PHIU) (PHIU) (SGU) (SGG) (DLTG) (DLTG)
|
||||
(PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU)
|
||||
(PIG) (PIG) (PHIG) (PHIG) (DLTU) (DLTU) (DLTU)
|
||||
(DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG)
|
||||
(DLTG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIU) (PIU)
|
||||
(PIG) (PIG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG)
|
||||
(SGG) (PHIU) (PHIU) (?A) (?A) (PIG) (PIG) (PIU)
|
||||
(PIU) (DLTG) (DLTG) (SGG) (?B) (?B) (PHIU) (PHIU)
|
||||
(PHIG) (PHIG) (PIU) (PIU) (SGU) (SGU) (DLTU) (DLTU)
|
||||
(SGG) (PHIG) (PHIG) (DLTG) (DLTG) (SGU) (PIU)
|
||||
(PIU) (PHIU) (PHIU) (SGG) (DLTU) (DLTU) (DLTG)
|
||||
(DLTG) (PIG) (PIG) (PIG) (PIG) (PIU) (PIU) (PHIG)
|
||||
(PHIG) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (DLTU)
|
||||
(DLTU) (SGU) (DLTU) (DLTU) (SGG) (SGG) (DLTG)
|
||||
(DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU)
|
||||
(PIG) (PIG) (DLTU) (DLTU) (SGU) (SGU) (?A) (?A)
|
||||
(PIU) (PIU) (SGG) (?C) (?C) (PIG) (PIG) (SGG)
|
||||
(?D) (?D) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (?B)
|
||||
(?B) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU)
|
||||
(PHIG) (PHIG) (PIU) (PIU) (SGG) (SGU) (PHIU) (PHIU)
|
||||
(?A) (?A) (PHIU) (PHIU) (DLTG) (DLTG) (?B) (?B)
|
||||
(PHIG) (PHIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG)
|
||||
(PHIG) (PHIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU)
|
||||
(SGG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG)
|
||||
(PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PHIU) (PHIU)
|
||||
(?A) (?A) (?B) (?B) (PHIG) (PHIG) (DLTU) (DLTU)
|
||||
(SGU) (PIU) (PIU) (SGG) (PHIU) (PHIU) (DLTG) (DLTG)
|
||||
(DLTG) (DLTG) (DLTU) (DLTU) (PHIG) (PHIG) (SGU)
|
||||
(PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG)
|
||||
(SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU)
|
||||
(PIU) (SGG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (PIG)
|
||||
(PIG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU)
|
||||
(SGG) (SGU) (SGG) (SGU)
|
||||
The electronic state of the initial guess is 1-SGG.
|
||||
Leave Link 401 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 15.1
|
||||
(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=1030933536.
|
||||
IVT= 492498 IEndB= 492498 NGot= 13421772800 MDV= 13190500489
|
||||
LenX= 13190500489 LenY= 13190346384
|
||||
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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -76.7202380416025
|
||||
DIIS: error= 6.59D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -76.7202380416025 IErMin= 1 ErrMin= 6.59D-02
|
||||
ErrMax= 6.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 2.19D-01
|
||||
IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.414 Goal= None Shift= 0.000
|
||||
GapD= 0.414 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=1.06D-03 MaxDP=6.83D-02 OVMax= 1.52D-01
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -76.8402475126090 Delta-E= -0.120009471007 Rises=F Damp=F
|
||||
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -76.8402475126090 IErMin= 2 ErrMin= 2.35D-02
|
||||
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 2.19D-01
|
||||
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
|
||||
Coeff-Com: 0.157D+00 0.843D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.120D+00 0.880D+00
|
||||
Gap= 0.540 Goal= None Shift= 0.000
|
||||
RMSDP=2.01D-04 MaxDP=1.02D-02 DE=-1.20D-01 OVMax= 4.80D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -76.8551646164828 Delta-E= -0.014917103874 Rises=F Damp=F
|
||||
DIIS: error= 5.96D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -76.8551646164828 IErMin= 3 ErrMin= 5.96D-03
|
||||
ErrMax= 5.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-04 BMatP= 1.82D-02
|
||||
IDIUse=3 WtCom= 9.40D-01 WtEn= 5.96D-02
|
||||
Coeff-Com: -0.239D-01 0.128D+00 0.896D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.224D-01 0.121D+00 0.902D+00
|
||||
Gap= 0.515 Goal= None Shift= 0.000
|
||||
RMSDP=3.60D-05 MaxDP=1.09D-03 DE=-1.49D-02 OVMax= 8.35D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -76.8558822729654 Delta-E= -0.000717656483 Rises=F Damp=F
|
||||
DIIS: error= 3.07D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -76.8558822729654 IErMin= 4 ErrMin= 3.07D-04
|
||||
ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 7.88D-04
|
||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03
|
||||
Coeff-Com: 0.249D-02-0.214D-01-0.109D+00 0.113D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.248D-02-0.214D-01-0.109D+00 0.113D+01
|
||||
Gap= 0.515 Goal= None Shift= 0.000
|
||||
RMSDP=4.22D-06 MaxDP=1.70D-04 DE=-7.18D-04 OVMax= 6.49D-04
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -76.8558861200530 Delta-E= -0.000003847088 Rises=F Damp=F
|
||||
DIIS: error= 5.88D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -76.8558861200530 IErMin= 5 ErrMin= 5.88D-05
|
||||
ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 2.20D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.575D-05 0.724D-03 0.296D-02-0.226D+00 0.122D+01
|
||||
Coeff: -0.575D-05 0.724D-03 0.296D-02-0.226D+00 0.122D+01
|
||||
Gap= 0.515 Goal= None Shift= 0.000
|
||||
RMSDP=1.18D-06 MaxDP=3.78D-05 DE=-3.85D-06 OVMax= 1.71D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -76.8558862915619 Delta-E= -0.000000171509 Rises=F Damp=F
|
||||
DIIS: error= 6.33D-06 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -76.8558862915619 IErMin= 6 ErrMin= 6.33D-06
|
||||
ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 7.96D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.410D-04 0.332D-03 0.176D-02 0.828D-02-0.158D+00 0.115D+01
|
||||
Coeff: -0.410D-04 0.332D-03 0.176D-02 0.828D-02-0.158D+00 0.115D+01
|
||||
Gap= 0.515 Goal= None Shift= 0.000
|
||||
RMSDP=1.95D-07 MaxDP=9.34D-06 DE=-1.72D-07 OVMax= 2.24D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -76.8558862936390 Delta-E= -0.000000002077 Rises=F Damp=F
|
||||
DIIS: error= 1.29D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -76.8558862936390 IErMin= 7 ErrMin= 1.29D-06
|
||||
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 9.72D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.458D-05-0.552D-04-0.294D-03 0.182D-02 0.111D-01-0.248D+00
|
||||
Coeff-Com: 0.123D+01
|
||||
Coeff: 0.458D-05-0.552D-04-0.294D-03 0.182D-02 0.111D-01-0.248D+00
|
||||
Coeff: 0.123D+01
|
||||
Gap= 0.515 Goal= None Shift= 0.000
|
||||
RMSDP=3.67D-08 MaxDP=1.85D-06 DE=-2.08D-09 OVMax= 3.72D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -76.8558862936981 Delta-E= -0.000000000059 Rises=F Damp=F
|
||||
DIIS: error= 1.85D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -76.8558862936981 IErMin= 8 ErrMin= 1.85D-07
|
||||
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-13 BMatP= 2.51D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.963D-06 0.142D-04 0.671D-04-0.627D-03-0.207D-02 0.713D-01
|
||||
Coeff-Com: -0.444D+00 0.137D+01
|
||||
Coeff: -0.963D-06 0.142D-04 0.671D-04-0.627D-03-0.207D-02 0.713D-01
|
||||
Coeff: -0.444D+00 0.137D+01
|
||||
Gap= 0.515 Goal= None Shift= 0.000
|
||||
RMSDP=4.35D-09 MaxDP=1.67D-07 DE=-5.91D-11 OVMax= 6.91D-07
|
||||
|
||||
SCF Done: E(ROHF) = -76.8558862937 A.U. after 8 cycles
|
||||
NFock= 8 Conv=0.44D-08 -V/T= 2.0017
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 7.672633053301D+01 PE=-2.285456983874D+02 EE= 5.012757554344D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.0000, after 0.0000
|
||||
Leave Link 502 at Mon Apr 1 13:37:38 2019, MaxMem= 13421772800 cpu: 403.5
|
||||
(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= 7.28D-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 2.12D-04
|
||||
Largest core mixing into a valence orbital is 3.94D-05
|
||||
Largest valence mixing into a core orbital is 2.12D-04
|
||||
Largest core mixing into a valence orbital is 3.94D-05
|
||||
Range of M.O.s used for correlation: 3 292
|
||||
NBasis= 292 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
||||
NROrb= 290 NOA= 5 NOB= 5 NVA= 285 NVB= 285
|
||||
|
||||
**** Warning!!: The largest alpha MO coefficient is 0.77499244D+02
|
||||
|
||||
|
||||
**** Warning!!: The largest beta MO coefficient is 0.77499244D+02
|
||||
|
||||
Singles contribution to E2= -0.1902388180D-13
|
||||
Leave Link 801 at Mon Apr 1 13:37:48 2019, MaxMem= 13421772800 cpu: 219.5
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 4 MOrb= 5 LenV= 13419142010
|
||||
LASXX= 7632014 LTotXX= 7632014 LenRXX= 15362419
|
||||
LTotAB= 7730405 MaxLAS= 57176400 LenRXY= 0
|
||||
NonZer= 22994433 LenScr= 34865152 LnRSAI= 57176400
|
||||
LnScr1= 86114304 LExtra= 0 Total= 193518275
|
||||
MaxDsk= -1 SrtSym= T ITran= 4
|
||||
DoSDTr: NPSUse= 24
|
||||
JobTyp=1 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.
|
||||
ModeAB= 4 MOrb= 5 LenV= 13419142010
|
||||
LASXX= 7632014 LTotXX= 7632014 LenRXX= 15092383
|
||||
LTotAB= 7460369 MaxLAS= 57176400 LenRXY= 0
|
||||
NonZer= 22724397 LenScr= 34734080 LnRSAI= 57176400
|
||||
LnScr1= 86114304 LExtra= 0 Total= 193117167
|
||||
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 = 0.1453894104D-01 E2= -0.3724773804D-01
|
||||
alpha-beta T2 = 0.9060071557D-01 E2= -0.2615227213D+00
|
||||
beta-beta T2 = 0.1453894104D-01 E2= -0.3724773804D-01
|
||||
ANorm= 0.1058148665D+01
|
||||
E2 = -0.3360181974D+00 EUMP2 = -0.77191904491094D+02
|
||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||
E(PUHF)= -0.76855886294D+02 E(PMP2)= -0.77191904491D+02
|
||||
Leave Link 804 at Mon Apr 1 13:38:18 2019, MaxMem= 13421772800 cpu: 730.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 13421772800.
|
||||
Frozen-core window: NFC= 2 NFV= 0.
|
||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||
Using original routines for 1st iteration, S=T.
|
||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1030443376.
|
||||
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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
10
G09/Large_core/Molecules/v5z/C2H2.xyz
Normal file
10
G09/Large_core/Molecules/v5z/C2H2.xyz
Normal file
@ -0,0 +1,10 @@
|
||||
0,1
|
||||
C
|
||||
C,1,CC
|
||||
X,2,1.,1,90.
|
||||
H,2,CH,3,90.,1,180.,0
|
||||
X,1,1.,2,90.,3,180.,0
|
||||
H,1,CH,5,90.,2,180.,0
|
||||
|
||||
CC=1.1989086
|
||||
CH=1.06216907
|
||||
17
G09/Large_core/Molecules/v5z/C2H4.inp
Normal file
17
G09/Large_core/Molecules/v5z/C2H4.inp
Normal file
@ -0,0 +1,17 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
C,1,RCC
|
||||
H,1,RCH,2,HCC
|
||||
H,1,RCH,2,HCC,3,180.,0
|
||||
H,2,RCH,1,HCC,3,0.,0
|
||||
H,2,RCH,1,HCC,3,180.,0
|
||||
|
||||
RCC=1.32718886
|
||||
RCH=1.08577456
|
||||
HCC=121.95017938
|
||||
11
G09/Large_core/Molecules/v5z/C2H4.xyz
Normal file
11
G09/Large_core/Molecules/v5z/C2H4.xyz
Normal file
@ -0,0 +1,11 @@
|
||||
0,1
|
||||
C
|
||||
C,1,RCC
|
||||
H,1,RCH,2,HCC
|
||||
H,1,RCH,2,HCC,3,180.,0
|
||||
H,2,RCH,1,HCC,3,0.,0
|
||||
H,2,RCH,1,HCC,3,180.,0
|
||||
|
||||
RCC=1.32718886
|
||||
RCH=1.08577456
|
||||
HCC=121.95017938
|
||||
19
G09/Large_core/Molecules/v5z/C2H6.inp
Normal file
19
G09/Large_core/Molecules/v5z/C2H6.inp
Normal file
@ -0,0 +1,19 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
C,1,AA
|
||||
H,1,AH,2,HAA
|
||||
H,1,AH,2,HAA,3,120.,0
|
||||
H,1,AH,2,HAA,3,-120.,0
|
||||
H,2,AH,1,HAA,3,180.,0
|
||||
H,2,AH,1,HAA,6,120.,0
|
||||
H,2,AH,1,HAA,6,-120.,0
|
||||
|
||||
AA=1.53003633
|
||||
AH=1.09484731
|
||||
HAA=111.3741399
|
||||
13
G09/Large_core/Molecules/v5z/C2H6.xyz
Normal file
13
G09/Large_core/Molecules/v5z/C2H6.xyz
Normal file
@ -0,0 +1,13 @@
|
||||
0,1
|
||||
C
|
||||
C,1,AA
|
||||
H,1,AH,2,HAA
|
||||
H,1,AH,2,HAA,3,120.,0
|
||||
H,1,AH,2,HAA,3,-120.,0
|
||||
H,2,AH,1,HAA,3,180.,0
|
||||
H,2,AH,1,HAA,6,120.,0
|
||||
H,2,AH,1,HAA,6,-120.,0
|
||||
|
||||
AA=1.53003633
|
||||
AH=1.09484731
|
||||
HAA=111.3741399
|
||||
11
G09/Large_core/Molecules/v5z/CH.inp
Normal file
11
G09/Large_core/Molecules/v5z/CH.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
C
|
||||
H,1,RCH
|
||||
|
||||
RCH=1.13062603
|
||||
5
G09/Large_core/Molecules/v5z/CH.xyz
Normal file
5
G09/Large_core/Molecules/v5z/CH.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,2
|
||||
C
|
||||
H,1,RCH
|
||||
|
||||
RCH=1.13062603
|
||||
13
G09/Large_core/Molecules/v5z/CH2_1A1.inp
Normal file
13
G09/Large_core/Molecules/v5z/CH2_1A1.inp
Normal file
@ -0,0 +1,13 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
H,1,CH
|
||||
H,1,CH,2,HCH
|
||||
|
||||
CH=1.11792921
|
||||
HCH=99.85526193
|
||||
7
G09/Large_core/Molecules/v5z/CH2_1A1.xyz
Normal file
7
G09/Large_core/Molecules/v5z/CH2_1A1.xyz
Normal file
@ -0,0 +1,7 @@
|
||||
0,1
|
||||
C
|
||||
H,1,CH
|
||||
H,1,CH,2,HCH
|
||||
|
||||
CH=1.11792921
|
||||
HCH=99.85526193
|
||||
13
G09/Large_core/Molecules/v5z/CH2_3B1.inp
Normal file
13
G09/Large_core/Molecules/v5z/CH2_3B1.inp
Normal file
@ -0,0 +1,13 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
C
|
||||
H,1,RCH
|
||||
H,1,RCH,2,HCH
|
||||
|
||||
RCH=1.08097342
|
||||
HCH=133.83742404
|
||||
7
G09/Large_core/Molecules/v5z/CH2_3B1.xyz
Normal file
7
G09/Large_core/Molecules/v5z/CH2_3B1.xyz
Normal file
@ -0,0 +1,7 @@
|
||||
0,3
|
||||
C
|
||||
H,1,RCH
|
||||
H,1,RCH,2,HCH
|
||||
|
||||
RCH=1.08097342
|
||||
HCH=133.83742404
|
||||
13
G09/Large_core/Molecules/v5z/CH3.inp
Normal file
13
G09/Large_core/Molecules/v5z/CH3.inp
Normal file
@ -0,0 +1,13 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
C
|
||||
H,1,CH
|
||||
H,1,CH,2,120.
|
||||
H,1,CH,2,120.,3,180.,0
|
||||
|
||||
CH=1.08130823
|
||||
7
G09/Large_core/Molecules/v5z/CH3.xyz
Normal file
7
G09/Large_core/Molecules/v5z/CH3.xyz
Normal file
@ -0,0 +1,7 @@
|
||||
0,2
|
||||
C
|
||||
H,1,CH
|
||||
H,1,CH,2,120.
|
||||
H,1,CH,2,120.,3,180.,0
|
||||
|
||||
CH=1.08130823
|
||||
16
G09/Large_core/Molecules/v5z/CH3Cl.inp
Normal file
16
G09/Large_core/Molecules/v5z/CH3Cl.inp
Normal file
@ -0,0 +1,16 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
Cl,1,CCl
|
||||
H,1,CH,2,HCCl
|
||||
H,1,CH,2,HCCl,3,120.,0
|
||||
H,1,CH,2,HCCl,3,240.,0
|
||||
|
||||
CCl=1.79885648
|
||||
CH=1.08881113
|
||||
HCCl=108.3077969
|
||||
10
G09/Large_core/Molecules/v5z/CH3Cl.xyz
Normal file
10
G09/Large_core/Molecules/v5z/CH3Cl.xyz
Normal file
@ -0,0 +1,10 @@
|
||||
0,1
|
||||
C
|
||||
Cl,1,CCl
|
||||
H,1,CH,2,HCCl
|
||||
H,1,CH,2,HCCl,3,120.,0
|
||||
H,1,CH,2,HCCl,3,240.,0
|
||||
|
||||
CCl=1.79885648
|
||||
CH=1.08881113
|
||||
HCCl=108.3077969
|
||||
23
G09/Large_core/Molecules/v5z/CH3SH.inp
Normal file
23
G09/Large_core/Molecules/v5z/CH3SH.inp
Normal file
@ -0,0 +1,23 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
H,2,SH,1,CSH
|
||||
H,1,CHA,2,HACS,3,180.,0
|
||||
X,1,1.,2,XCS,3,0.,0
|
||||
H,1,CHB,5,HALF,2,90.,0
|
||||
H,1,CHB,5,HALF,2,-90.,0
|
||||
|
||||
CS=1.82939003
|
||||
SH=1.34584251
|
||||
CHA=1.09139903
|
||||
CHB=1.09069821
|
||||
CSH=97.1035912
|
||||
HACS=106.02325623
|
||||
XCS=129.48465195
|
||||
HALF=55.21415843
|
||||
17
G09/Large_core/Molecules/v5z/CH3SH.xyz
Normal file
17
G09/Large_core/Molecules/v5z/CH3SH.xyz
Normal file
@ -0,0 +1,17 @@
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
H,2,SH,1,CSH
|
||||
H,1,CHA,2,HACS,3,180.,0
|
||||
X,1,1.,2,XCS,3,0.,0
|
||||
H,1,CHB,5,HALF,2,90.,0
|
||||
H,1,CHB,5,HALF,2,-90.,0
|
||||
|
||||
CS=1.82939003
|
||||
SH=1.34584251
|
||||
CHA=1.09139903
|
||||
CHB=1.09069821
|
||||
CSH=97.1035912
|
||||
HACS=106.02325623
|
||||
XCS=129.48465195
|
||||
HALF=55.21415843
|
||||
14
G09/Large_core/Molecules/v5z/CH4.inp
Normal file
14
G09/Large_core/Molecules/v5z/CH4.inp
Normal file
@ -0,0 +1,14 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
H,1,RCH
|
||||
H,1,RCH,2,109.47122063
|
||||
H,1,RCH,2,109.47122063,3,109.47122063,1
|
||||
H,1,RCH,2,109.47122063,3,109.47122063,-1
|
||||
|
||||
RCH=1.09185419
|
||||
8
G09/Large_core/Molecules/v5z/CH4.xyz
Normal file
8
G09/Large_core/Molecules/v5z/CH4.xyz
Normal file
@ -0,0 +1,8 @@
|
||||
0,1
|
||||
C
|
||||
H,1,RCH
|
||||
H,1,RCH,2,109.47122063
|
||||
H,1,RCH,2,109.47122063,3,109.47122063,1
|
||||
H,1,RCH,2,109.47122063,3,109.47122063,-1
|
||||
|
||||
RCH=1.09185419
|
||||
23
G09/Large_core/Molecules/v5z/CH4O.inp
Normal file
23
G09/Large_core/Molecules/v5z/CH4O.inp
Normal file
@ -0,0 +1,23 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
O,1,AB
|
||||
H,1,AH3,2,H3AB
|
||||
H,2,BH9,1,H9BA,3,180.,0
|
||||
X,1,1.,2,BAH12,3,180.,0
|
||||
H,1,AH1,5,H1AH2,2,90.,0
|
||||
H,1,AH1,5,H1AH2,2,-90.,0
|
||||
|
||||
AB=1.41526798
|
||||
AH1=1.10037418
|
||||
AH3=1.09348232
|
||||
BH9=0.96129158
|
||||
H1AH2=54.13726394
|
||||
BAH12=131.31510075
|
||||
H3AB=106.94071399
|
||||
H9BA=107.8511363
|
||||
17
G09/Large_core/Molecules/v5z/CH4O.xyz
Normal file
17
G09/Large_core/Molecules/v5z/CH4O.xyz
Normal file
@ -0,0 +1,17 @@
|
||||
0,1
|
||||
C
|
||||
O,1,AB
|
||||
H,1,AH3,2,H3AB
|
||||
H,2,BH9,1,H9BA,3,180.,0
|
||||
X,1,1.,2,BAH12,3,180.,0
|
||||
H,1,AH1,5,H1AH2,2,90.,0
|
||||
H,1,AH1,5,H1AH2,2,-90.,0
|
||||
|
||||
AB=1.41526798
|
||||
AH1=1.10037418
|
||||
AH3=1.09348232
|
||||
BH9=0.96129158
|
||||
H1AH2=54.13726394
|
||||
BAH12=131.31510075
|
||||
H3AB=106.94071399
|
||||
H9BA=107.8511363
|
||||
11
G09/Large_core/Molecules/v5z/CN.inp
Normal file
11
G09/Large_core/Molecules/v5z/CN.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
C
|
||||
N,1,R
|
||||
|
||||
R=1.16945125
|
||||
5
G09/Large_core/Molecules/v5z/CN.xyz
Normal file
5
G09/Large_core/Molecules/v5z/CN.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,2
|
||||
C
|
||||
N,1,R
|
||||
|
||||
R=1.16945125
|
||||
11
G09/Large_core/Molecules/v5z/CO.inp
Normal file
11
G09/Large_core/Molecules/v5z/CO.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
O
|
||||
C,1,RCO
|
||||
|
||||
RCO=1.1309114
|
||||
5
G09/Large_core/Molecules/v5z/CO.xyz
Normal file
5
G09/Large_core/Molecules/v5z/CO.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
O
|
||||
C,1,RCO
|
||||
|
||||
RCO=1.1309114
|
||||
13
G09/Large_core/Molecules/v5z/CO2.inp
Normal file
13
G09/Large_core/Molecules/v5z/CO2.inp
Normal file
@ -0,0 +1,13 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
O,1,R
|
||||
X,1,1.,2,90.
|
||||
O,1,R,3,90.,2,180.,0
|
||||
|
||||
R=1.16287946
|
||||
7
G09/Large_core/Molecules/v5z/CO2.xyz
Normal file
7
G09/Large_core/Molecules/v5z/CO2.xyz
Normal file
@ -0,0 +1,7 @@
|
||||
0,1
|
||||
C
|
||||
O,1,R
|
||||
X,1,1.,2,90.
|
||||
O,1,R,3,90.,2,180.,0
|
||||
|
||||
R=1.16287946
|
||||
11
G09/Large_core/Molecules/v5z/CS.inp
Normal file
11
G09/Large_core/Molecules/v5z/CS.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
|
||||
CS=1.54093216
|
||||
5
G09/Large_core/Molecules/v5z/CS.xyz
Normal file
5
G09/Large_core/Molecules/v5z/CS.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
|
||||
CS=1.54093216
|
||||
11
G09/Large_core/Molecules/v5z/Cl2.inp
Normal file
11
G09/Large_core/Molecules/v5z/Cl2.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Cl
|
||||
Cl,1,R
|
||||
|
||||
R=2.01648224
|
||||
5
G09/Large_core/Molecules/v5z/Cl2.xyz
Normal file
5
G09/Large_core/Molecules/v5z/Cl2.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
Cl
|
||||
Cl,1,R
|
||||
|
||||
R=2.01648224
|
||||
11
G09/Large_core/Molecules/v5z/ClF.inp
Normal file
11
G09/Large_core/Molecules/v5z/ClF.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
Cl,1,R1
|
||||
|
||||
R1=1.64275079
|
||||
5
G09/Large_core/Molecules/v5z/ClF.xyz
Normal file
5
G09/Large_core/Molecules/v5z/ClF.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
F
|
||||
Cl,1,R1
|
||||
|
||||
R1=1.64275079
|
||||
11
G09/Large_core/Molecules/v5z/ClO.inp
Normal file
11
G09/Large_core/Molecules/v5z/ClO.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Cl
|
||||
O,1,R
|
||||
|
||||
R=1.59262773
|
||||
5
G09/Large_core/Molecules/v5z/ClO.xyz
Normal file
5
G09/Large_core/Molecules/v5z/ClO.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,2
|
||||
Cl
|
||||
O,1,R
|
||||
|
||||
R=1.59262773
|
||||
11
G09/Large_core/Molecules/v5z/F2.inp
Normal file
11
G09/Large_core/Molecules/v5z/F2.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
F,1,FF
|
||||
|
||||
FF=1.38792514
|
||||
5
G09/Large_core/Molecules/v5z/F2.xyz
Normal file
5
G09/Large_core/Molecules/v5z/F2.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
F
|
||||
F,1,FF
|
||||
|
||||
FF=1.38792514
|
||||
15
G09/Large_core/Molecules/v5z/H2CO.inp
Normal file
15
G09/Large_core/Molecules/v5z/H2CO.inp
Normal file
@ -0,0 +1,15 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
O
|
||||
C,1,RCO
|
||||
H,2,RH,1,THETA
|
||||
H,2,RH,1,THETA,3,180.,0
|
||||
|
||||
RCO=1.19995954
|
||||
THETA=122.47953272
|
||||
RH=1.1108676
|
||||
9
G09/Large_core/Molecules/v5z/H2CO.xyz
Normal file
9
G09/Large_core/Molecules/v5z/H2CO.xyz
Normal file
@ -0,0 +1,9 @@
|
||||
0,1
|
||||
O
|
||||
C,1,RCO
|
||||
H,2,RH,1,THETA
|
||||
H,2,RH,1,THETA,3,180.,0
|
||||
|
||||
RCO=1.19995954
|
||||
THETA=122.47953272
|
||||
RH=1.1108676
|
||||
13
G09/Large_core/Molecules/v5z/H2O.inp
Normal file
13
G09/Large_core/Molecules/v5z/H2O.inp
Normal file
@ -0,0 +1,13 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
O
|
||||
H,1,OH
|
||||
H,1,OH,2,HOH
|
||||
|
||||
OH=0.96210248
|
||||
HOH=103.71685008
|
||||
7
G09/Large_core/Molecules/v5z/H2O.xyz
Normal file
7
G09/Large_core/Molecules/v5z/H2O.xyz
Normal file
@ -0,0 +1,7 @@
|
||||
0,1
|
||||
O
|
||||
H,1,OH
|
||||
H,1,OH,2,HOH
|
||||
|
||||
OH=0.96210248
|
||||
HOH=103.71685008
|
||||
16
G09/Large_core/Molecules/v5z/H2O2.inp
Normal file
16
G09/Large_core/Molecules/v5z/H2O2.inp
Normal file
@ -0,0 +1,16 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
O
|
||||
O,1,AA
|
||||
H,1,AH4,2,H4AA
|
||||
H,2,AH4,1,H4AA,3,H4AAH8,0
|
||||
|
||||
AA=1.44582784
|
||||
AH4=0.9672488
|
||||
H4AA=100.44937014
|
||||
H4AAH8=112.33679746
|
||||
10
G09/Large_core/Molecules/v5z/H2O2.xyz
Normal file
10
G09/Large_core/Molecules/v5z/H2O2.xyz
Normal file
@ -0,0 +1,10 @@
|
||||
0,1
|
||||
O
|
||||
O,1,AA
|
||||
H,1,AH4,2,H4AA
|
||||
H,2,AH4,1,H4AA,3,H4AAH8,0
|
||||
|
||||
AA=1.44582784
|
||||
AH4=0.9672488
|
||||
H4AA=100.44937014
|
||||
H4AAH8=112.33679746
|
||||
14
G09/Large_core/Molecules/v5z/H2S.inp
Normal file
14
G09/Large_core/Molecules/v5z/H2S.inp
Normal file
@ -0,0 +1,14 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
S
|
||||
X,1,1.
|
||||
H,1,R,2,A
|
||||
H,1,R,2,A,3,180.,0
|
||||
|
||||
R=1.34531822
|
||||
A=46.20925632
|
||||
8
G09/Large_core/Molecules/v5z/H2S.xyz
Normal file
8
G09/Large_core/Molecules/v5z/H2S.xyz
Normal file
@ -0,0 +1,8 @@
|
||||
0,1
|
||||
S
|
||||
X,1,1.
|
||||
H,1,R,2,A
|
||||
H,1,R,2,A,3,180.,0
|
||||
|
||||
R=1.34531822
|
||||
A=46.20925632
|
||||
23
G09/Large_core/Molecules/v5z/H3COH.inp
Normal file
23
G09/Large_core/Molecules/v5z/H3COH.inp
Normal file
@ -0,0 +1,23 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
O,1,AB
|
||||
H,1,AH3,2,H3AB
|
||||
H,2,BH9,1,H9BA,3,180.,0
|
||||
X,1,1.,2,BAH12,3,180.,0
|
||||
H,1,AH1,5,H1AH2,2,90.,0
|
||||
H,1,AH1,5,H1AH2,2,-90.,0
|
||||
|
||||
AB=1.41526798
|
||||
AH1=1.10037418
|
||||
AH3=1.09348232
|
||||
BH9=0.96129158
|
||||
H1AH2=54.13726394
|
||||
BAH12=131.31510075
|
||||
H3AB=106.94071399
|
||||
H9BA=107.8511363
|
||||
17
G09/Large_core/Molecules/v5z/H3COH.xyz
Normal file
17
G09/Large_core/Molecules/v5z/H3COH.xyz
Normal file
@ -0,0 +1,17 @@
|
||||
0,1
|
||||
C
|
||||
O,1,AB
|
||||
H,1,AH3,2,H3AB
|
||||
H,2,BH9,1,H9BA,3,180.,0
|
||||
X,1,1.,2,BAH12,3,180.,0
|
||||
H,1,AH1,5,H1AH2,2,90.,0
|
||||
H,1,AH1,5,H1AH2,2,-90.,0
|
||||
|
||||
AB=1.41526798
|
||||
AH1=1.10037418
|
||||
AH3=1.09348232
|
||||
BH9=0.96129158
|
||||
H1AH2=54.13726394
|
||||
BAH12=131.31510075
|
||||
H3AB=106.94071399
|
||||
H9BA=107.8511363
|
||||
23
G09/Large_core/Molecules/v5z/H3CSH.inp
Normal file
23
G09/Large_core/Molecules/v5z/H3CSH.inp
Normal file
@ -0,0 +1,23 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
H,2,SH,1,CSH
|
||||
H,1,CHA,2,HACS,3,180.,0
|
||||
X,1,1.,2,XCS,3,0.,0
|
||||
H,1,CHB,5,HALF,2,90.,0
|
||||
H,1,CHB,5,HALF,2,-90.,0
|
||||
|
||||
CS=1.82939003
|
||||
SH=1.34584251
|
||||
CHA=1.09139903
|
||||
CHB=1.09069821
|
||||
CSH=97.1035912
|
||||
HACS=106.02325623
|
||||
XCS=129.48465195
|
||||
HALF=55.21415843
|
||||
17
G09/Large_core/Molecules/v5z/H3CSH.xyz
Normal file
17
G09/Large_core/Molecules/v5z/H3CSH.xyz
Normal file
@ -0,0 +1,17 @@
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
H,2,SH,1,CSH
|
||||
H,1,CHA,2,HACS,3,180.,0
|
||||
X,1,1.,2,XCS,3,0.,0
|
||||
H,1,CHB,5,HALF,2,90.,0
|
||||
H,1,CHB,5,HALF,2,-90.,0
|
||||
|
||||
CS=1.82939003
|
||||
SH=1.34584251
|
||||
CHA=1.09139903
|
||||
CHB=1.09069821
|
||||
CSH=97.1035912
|
||||
HACS=106.02325623
|
||||
XCS=129.48465195
|
||||
HALF=55.21415843
|
||||
14
G09/Large_core/Molecules/v5z/HCN.inp
Normal file
14
G09/Large_core/Molecules/v5z/HCN.inp
Normal file
@ -0,0 +1,14 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
N,1,AB
|
||||
X,1,1.,2,90.
|
||||
H,1,AH,3,90.,2,180.,0
|
||||
|
||||
AB=1.15174191
|
||||
AH=1.06658792
|
||||
8
G09/Large_core/Molecules/v5z/HCN.xyz
Normal file
8
G09/Large_core/Molecules/v5z/HCN.xyz
Normal file
@ -0,0 +1,8 @@
|
||||
0,1
|
||||
C
|
||||
N,1,AB
|
||||
X,1,1.,2,90.
|
||||
H,1,AH,3,90.,2,180.,0
|
||||
|
||||
AB=1.15174191
|
||||
AH=1.06658792
|
||||
14
G09/Large_core/Molecules/v5z/HCO.inp
Normal file
14
G09/Large_core/Molecules/v5z/HCO.inp
Normal file
@ -0,0 +1,14 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
C
|
||||
O,1,CO
|
||||
H,1,CH,2,HCO
|
||||
|
||||
CO=1.17621067
|
||||
CH=1.12859543
|
||||
HCO=124.03532275
|
||||
8
G09/Large_core/Molecules/v5z/HCO.xyz
Normal file
8
G09/Large_core/Molecules/v5z/HCO.xyz
Normal file
@ -0,0 +1,8 @@
|
||||
0,2
|
||||
C
|
||||
O,1,CO
|
||||
H,1,CH,2,HCO
|
||||
|
||||
CO=1.17621067
|
||||
CH=1.12859543
|
||||
HCO=124.03532275
|
||||
11
G09/Large_core/Molecules/v5z/HCl.inp
Normal file
11
G09/Large_core/Molecules/v5z/HCl.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Cl
|
||||
H,1,R
|
||||
|
||||
R=1.28367324
|
||||
5
G09/Large_core/Molecules/v5z/HCl.xyz
Normal file
5
G09/Large_core/Molecules/v5z/HCl.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
Cl
|
||||
H,1,R
|
||||
|
||||
R=1.28367324
|
||||
11
G09/Large_core/Molecules/v5z/HF.inp
Normal file
11
G09/Large_core/Molecules/v5z/HF.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
H,1,R
|
||||
|
||||
R=0.91945793
|
||||
5
G09/Large_core/Molecules/v5z/HF.xyz
Normal file
5
G09/Large_core/Molecules/v5z/HF.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
F
|
||||
H,1,R
|
||||
|
||||
R=0.91945793
|
||||
14
G09/Large_core/Molecules/v5z/HOCl.inp
Normal file
14
G09/Large_core/Molecules/v5z/HOCl.inp
Normal file
@ -0,0 +1,14 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
O
|
||||
H,1,OH
|
||||
Cl,1,OCl,2,HOCl
|
||||
|
||||
OH=0.96804646
|
||||
OCl=1.7074574
|
||||
HOCl=102.46612245
|
||||
8
G09/Large_core/Molecules/v5z/HOCl.xyz
Normal file
8
G09/Large_core/Molecules/v5z/HOCl.xyz
Normal file
@ -0,0 +1,8 @@
|
||||
0,1
|
||||
O
|
||||
H,1,OH
|
||||
Cl,1,OCl,2,HOCl
|
||||
|
||||
OH=0.96804646
|
||||
OCl=1.7074574
|
||||
HOCl=102.46612245
|
||||
11
G09/Large_core/Molecules/v5z/Li2.inp
Normal file
11
G09/Large_core/Molecules/v5z/Li2.inp
Normal file
@ -0,0 +1,11 @@
|
||||
%nproc=24
|
||||
%mem=100GB
|
||||
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Li
|
||||
Li,1,R
|
||||
|
||||
R=2.72127987
|
||||
5
G09/Large_core/Molecules/v5z/Li2.xyz
Normal file
5
G09/Large_core/Molecules/v5z/Li2.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
Li
|
||||
Li,1,R
|
||||
|
||||
R=2.72127987
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user