Merge branch 'master' of https://github.com/pfloos/srDFT_G2
This commit is contained in:
Emmanuel Giner
commit
87b45b4164
2
G09/Atoms/vdz/small_core/Be.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/Be.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,1
|
||||
Be
|
||||
8
G09/Atoms/vdz/small_core/Be.inp
Normal file
8
G09/Atoms/vdz/small_core/Be.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Be
|
||||
|
||||
|
||||
783
G09/Atoms/vdz/small_core/Be.out
Normal file
783
G09/Atoms/vdz/small_core/Be.out
Normal file
@ -0,0 +1,783 @@
|
||||
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/41745/Gau-2289.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2290.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:42:44 2019, MaxMem= 0 cpu: 0.1
|
||||
(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 Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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 Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 2 primitive shells out of 22 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2940000000D+04 0.6808458737D-03
|
||||
0.4412000000D+03 0.5242960077D-02
|
||||
0.1005000000D+03 0.2663953212D-01
|
||||
0.2843000000D+02 0.1001463950D+00
|
||||
0.9169000000D+01 0.2701437812D+00
|
||||
0.3196000000D+01 0.4529540905D+00
|
||||
0.1159000000D+01 0.2973339273D+00
|
||||
Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2940000000D+04 0.5041655189D-05
|
||||
0.1005000000D+03 0.1593778144D-03
|
||||
0.2843000000D+02 -0.1778962862D-02
|
||||
0.9169000000D+01 -0.7234511580D-02
|
||||
0.3196000000D+01 -0.7688272080D-01
|
||||
0.1159000000D+01 -0.1622588292D+00
|
||||
0.1811000000D+00 0.1094969306D+01
|
||||
Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.5890000000D-01 0.1000000000D+01
|
||||
Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3619000000D+01 0.4556067900D-01
|
||||
0.7110000000D+00 0.2650676513D+00
|
||||
0.1951000000D+00 0.8035964108D+00
|
||||
Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6018000000D-01 0.1000000000D+01
|
||||
Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2380000000D+00 0.1000000000D+01
|
||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||
14 basis functions, 33 primitive gaussians, 15 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 Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 5.16D-01 NBF= 5 1 1 1 0 2 2 2
|
||||
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||
Leave Link 302 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+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= -14.5112542818597
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG)
|
||||
(EG) (T2G) (T2G) (T2G)
|
||||
The electronic state of the initial guess is 1-A1G.
|
||||
Leave Link 401 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||
LenX= 33530566 LenY= 33529684
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -14.5707900481156
|
||||
DIIS: error= 2.70D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -14.5707900481156 IErMin= 1 ErrMin= 2.70D-02
|
||||
ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03
|
||||
IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.379 Goal= None Shift= 0.000
|
||||
GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=3.97D-03 MaxDP=2.68D-02 OVMax= 1.35D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -14.5715239008049 Delta-E= -0.000733852689 Rises=F Damp=T
|
||||
DIIS: error= 1.44D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -14.5715239008049 IErMin= 2 ErrMin= 1.44D-02
|
||||
ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 3.06D-03
|
||||
IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01
|
||||
Coeff-Com: -0.114D+01 0.214D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.974D+00 0.197D+01
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=2.54D-03 MaxDP=1.90D-02 DE=-7.34D-04 OVMax= 2.92D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -14.5723367895134 Delta-E= -0.000812888708 Rises=F Damp=F
|
||||
DIIS: error= 1.92D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -14.5723367895134 IErMin= 3 ErrMin= 1.92D-04
|
||||
ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.68D-04
|
||||
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
|
||||
Coeff-Com: 0.458D+00-0.874D+00 0.142D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.457D+00-0.873D+00 0.142D+01
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=1.76D-04 MaxDP=1.79D-03 DE=-8.13D-04 OVMax= 9.38D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -14.5723376309520 Delta-E= -0.000000841439 Rises=F Damp=F
|
||||
DIIS: error= 8.78D-07 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -14.5723376309520 IErMin= 4 ErrMin= 8.78D-07
|
||||
ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.49D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.164D-02 0.320D-02-0.499D-02 0.100D+01
|
||||
Coeff: -0.164D-02 0.320D-02-0.499D-02 0.100D+01
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=1.76D-07 MaxDP=1.38D-06 DE=-8.41D-07 OVMax= 7.21D-07
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -14.5723376309538 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||
DIIS: error= 3.02D-09 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -14.5723376309538 IErMin= 5 ErrMin= 3.02D-09
|
||||
ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-17 BMatP= 3.19D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-4.99D-25
|
||||
Inversion failed. Reducing to 4 matrices.
|
||||
Coeff-Com: -0.805D-09 0.171D-05 0.378D-02 0.996D+00
|
||||
Coeff: -0.805D-09 0.171D-05 0.378D-02 0.996D+00
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=4.16D-10 MaxDP=2.58D-09 DE=-1.79D-12 OVMax= 1.33D-09
|
||||
|
||||
SCF Done: E(ROHF) = -14.5723376310 A.U. after 5 cycles
|
||||
NFock= 5 Conv=0.42D-09 -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= 1.457235358115D+01 PE=-3.363429942929D+01 EE= 4.489608217189D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.0000, after 0.0000
|
||||
Leave Link 502 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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
|
||||
Range of M.O.s used for correlation: 1 14
|
||||
NBasis= 14 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
||||
NROrb= 14 NOA= 2 NOB= 2 NVA= 12 NVB= 12
|
||||
Singles contribution to E2= -0.6148569575D-26
|
||||
Leave Link 801 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33387330
|
||||
LASXX= 313 LTotXX= 313 LenRXX= 313
|
||||
LTotAB= 471 MaxLAS= 3360 LenRXY= 3360
|
||||
NonZer= 3948 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 724569
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 2.
|
||||
(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= 2 LenV= 33387330
|
||||
LASXX= 313 LTotXX= 313 LenRXX= 313
|
||||
LTotAB= 330 MaxLAS= 3360 LenRXY= 3360
|
||||
NonZer= 3948 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 724569
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 2.
|
||||
(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 = 0.3928551107D-05 E2= -0.2140983089D-04
|
||||
alpha-beta T2 = 0.2733158452D-01 E2= -0.2629311936D-01
|
||||
beta-beta T2 = 0.3928551107D-05 E2= -0.2140983089D-04
|
||||
ANorm= 0.1013577546D+01
|
||||
E2 = -0.2633593902D-01 EUMP2 = -0.14598673569976D+02
|
||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||
E(PUHF)= -0.14572337631D+02 E(PMP2)= -0.14598673570D+02
|
||||
Leave Link 804 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
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=828711.
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
MP4(R+Q)= 0.10796209D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 5.2028843D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0256403646
|
||||
E3= -0.10081765D-01 EROMP3= -0.14608755335D+02
|
||||
E4(SDQ)= -0.45261370D-02 ROMP4(SDQ)= -0.14613281472D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.25621495E-01 E(Corr)= -14.597959126
|
||||
NORM(A)= 0.10128014D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 8.1311107D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0261081487
|
||||
DE(Corr)= -0.35431825E-01 E(CORR)= -14.607769456 Delta=-9.81D-03
|
||||
NORM(A)= 0.10133421D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 7.9513623D-02 conv= 1.00D-05.
|
||||
RLE energy= 0.0123736899
|
||||
DE(Corr)= -0.35648368E-01 E(CORR)= -14.607985999 Delta=-2.17D-04
|
||||
NORM(A)= 0.10227129D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 2.1574619D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0324375763
|
||||
DE(Corr)= -0.13898152E-01 E(CORR)= -14.586235783 Delta= 2.18D-02
|
||||
NORM(A)= 0.10227600D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 5.3649100D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0425718079
|
||||
DE(Corr)= -0.38918532E-01 E(CORR)= -14.611256163 Delta=-2.50D-02
|
||||
NORM(A)= 0.10438803D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 1.0593414D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0451282396
|
||||
DE(Corr)= -0.43889597E-01 E(CORR)= -14.616227228 Delta=-4.97D-03
|
||||
NORM(A)= 0.10502011D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 4.6953665D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0450275021
|
||||
DE(Corr)= -0.45079991E-01 E(CORR)= -14.617417622 Delta=-1.19D-03
|
||||
NORM(A)= 0.10499201D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 2.2853652D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0450367904
|
||||
DE(Corr)= -0.45029366E-01 E(CORR)= -14.617366997 Delta= 5.06D-05
|
||||
NORM(A)= 0.10499457D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 2.6049462D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0450300201
|
||||
DE(Corr)= -0.45034093E-01 E(CORR)= -14.617371724 Delta=-4.73D-06
|
||||
NORM(A)= 0.10499267D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 6.4891500D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0450313924
|
||||
DE(Corr)= -0.45030702E-01 E(CORR)= -14.617368333 Delta= 3.39D-06
|
||||
NORM(A)= 0.10499305D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 1.0992876D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0450313827
|
||||
DE(Corr)= -0.45031388E-01 E(CORR)= -14.617369019 Delta=-6.85D-07
|
||||
NORM(A)= 0.10499305D+01
|
||||
Iteration Nr. 12
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 1.9817693D-08 conv= 1.00D-05.
|
||||
RLE energy= -0.0450313835
|
||||
DE(Corr)= -0.45031383E-01 E(CORR)= -14.617369014 Delta= 4.45D-09
|
||||
NORM(A)= 0.10499305D+01
|
||||
CI/CC converged in 12 iterations to DelEn= 4.45D-09 Conv= 1.00D-07 ErrA1= 1.98D-08 Conv= 1.00D-05
|
||||
Dominant configurations:
|
||||
***********************
|
||||
Spin Case I J A B Value
|
||||
ABAB 2 2 3 3 -0.149302D+00
|
||||
ABAB 2 2 4 4 -0.149302D+00
|
||||
ABAB 2 2 5 5 -0.149302D+00
|
||||
Largest amplitude= 1.49D-01
|
||||
Time for triples= 0.36 seconds.
|
||||
T4(CCSD)= -0.40030273D-04
|
||||
T5(CCSD)= 0.19528946D-05
|
||||
CCSD(T)= -0.14617407091D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:42:50 2019, MaxMem= 33554432 cpu: 2.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||
(T2G) (T2G) (T2G) (EG)
|
||||
The electronic state is 1-A1G.
|
||||
Alpha occ. eigenvalues -- -4.73233 -0.30904
|
||||
Alpha virt. eigenvalues -- 0.05826 0.05826 0.05826 0.29882 0.35018
|
||||
Alpha virt. eigenvalues -- 0.35018 0.35018 0.65077 0.65077 0.65077
|
||||
Alpha virt. eigenvalues -- 0.65077 0.65077
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
||||
Eigenvalues -- -4.73233 -0.30904 0.05826 0.05826 0.05826
|
||||
1 1 Be 1S 0.99867 -0.18425 0.00000 0.00000 0.00000
|
||||
2 2S 0.01150 0.48473 0.00000 0.00000 0.00000
|
||||
3 3S -0.00376 0.58012 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.29959
|
||||
5 4PY 0.00000 0.00000 0.00000 0.29959 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.29959 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.79332
|
||||
8 5PY 0.00000 0.00000 0.00000 0.79332 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.79332 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
||||
Eigenvalues -- 0.29882 0.35018 0.35018 0.35018 0.65077
|
||||
1 1 Be 1S -0.01066 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 1.67035 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S -1.63956 0.00000 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 1.20285 0.00000
|
||||
5 4PY 0.00000 0.00000 1.20285 0.00000 0.00000
|
||||
6 4PZ 0.00000 1.20285 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 -0.95249 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.95249 0.00000 0.00000
|
||||
9 5PZ 0.00000 -0.95249 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.90825
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.41843
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 0.65077 0.65077 0.65077 0.65077
|
||||
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.41843
|
||||
11 6D+1 0.00000 1.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 1.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.90825
|
||||
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 1.03129
|
||||
2 2S -0.07783 0.23510
|
||||
3 3S -0.11063 0.28116 0.33655
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 1.03129
|
||||
2 2S -0.07783 0.23510
|
||||
3 3S -0.11063 0.28116 0.33655
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 2.06259
|
||||
2 2S -0.02593 0.47020
|
||||
3 3S -0.03676 0.45975 0.67310
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Be 1S 1.99990 0.99995 0.99995 0.00000
|
||||
2 2S 0.90402 0.45201 0.45201 0.00000
|
||||
3 3S 1.09609 0.54804 0.54804 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 Be 4.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 Be 0.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Be 0.000000 0.000000
|
||||
Sum of Mulliken charges = 0.00000 0.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Be 0.000000 0.000000
|
||||
Electronic spatial extent (au): <R**2>= 17.2270
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -7.7236 YY= -7.7236 ZZ= -7.7236
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -19.7173 YYYY= -19.7173 ZZZZ= -19.7173 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -6.5724 XXZZ= -6.5724 YYZZ= -6.5724
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-3.363429943206D+01 KE= 1.457235358115D+01
|
||||
Symmetry AG KE= 1.457235358115D+01
|
||||
Symmetry B1G KE= 4.179930685881D-62
|
||||
Symmetry B2G KE= 3.506663407802D-62
|
||||
Symmetry B3G KE= 3.974930246432D-62
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 0.000000000000D+00
|
||||
Symmetry B2U KE= 0.000000000000D+00
|
||||
Symmetry B3U KE= 0.000000000000D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -4.732326 6.785457
|
||||
2 (A1G)--O -0.309039 0.500720
|
||||
3 (T1U)--V 0.058259 0.223515
|
||||
4 (T1U)--V 0.058259 0.223515
|
||||
5 (T1U)--V 0.058259 0.223515
|
||||
6 (A1G)--V 0.298823 0.632947
|
||||
7 (T1U)--V 0.350180 0.833194
|
||||
8 (T1U)--V 0.350180 0.833194
|
||||
9 (T1U)--V 0.350180 0.833194
|
||||
10 (EG)--V 0.650773 0.833000
|
||||
11 (T2G)--V 0.650773 0.833000
|
||||
12 (T2G)--V 0.650773 0.833000
|
||||
13 (T2G)--V 0.650773 0.833000
|
||||
14 (EG)--V 0.650773 0.833000
|
||||
Total kinetic energy from orbitals= 1.457235358115D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Be(9) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:42:51 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1\LOOS\27-Mar-2019\0\
|
||||
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
|
||||
1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723376\MP2=-14.5986
|
||||
736\MP3=-14.6087553\PUHF=-14.5723376\PMP2-0=-14.5986736\MP4SDQ=-14.613
|
||||
2815\CCSD=-14.617369\CCSD(T)=-14.6174071\RMSD=4.164e-10\PG=OH [O(Be1)]
|
||||
\\@
|
||||
|
||||
|
||||
ON THE SURVIVAL OF THE FITTEST -
|
||||
"STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY,
|
||||
SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN
|
||||
AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT
|
||||
MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING
|
||||
FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES
|
||||
MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE."
|
||||
-- ALAN KAY, SCI.AM. SEPTEMBER 1984
|
||||
Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:42:51 2019.
|
||||
2
G09/Atoms/vdz/small_core/C.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
C
|
||||
8
G09/Atoms/vdz/small_core/C.inp
Normal file
8
G09/Atoms/vdz/small_core/C.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
C
|
||||
|
||||
|
||||
842
G09/Atoms/vdz/small_core/C.out
Normal file
842
G09/Atoms/vdz/small_core/C.out
Normal file
@ -0,0 +1,842 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=C.inp
|
||||
Output=C.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2291.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2292.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:42:51 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 3
|
||||
C
|
||||
|
||||
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= 12
|
||||
AtmWgt= 12.0000000
|
||||
NucSpn= 0
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 0.0000000
|
||||
AtZNuc= 6.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:42:51 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry C(3)
|
||||
Framework group OH[O(C)]
|
||||
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 6 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:42:51 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 2 primitive shells out of 22 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6665000000D+04 0.6935163173D-03
|
||||
0.1000000000D+04 0.5341502433D-02
|
||||
0.2280000000D+03 0.2713667141D-01
|
||||
0.6471000000D+02 0.1019923853D+00
|
||||
0.2106000000D+02 0.2755086365D+00
|
||||
0.7495000000D+01 0.4510864331D+00
|
||||
0.2797000000D+01 0.2875657448D+00
|
||||
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6665000000D+04 0.7733547404D-05
|
||||
0.2280000000D+03 0.2780721367D-03
|
||||
0.6471000000D+02 -0.2578756542D-02
|
||||
0.2106000000D+02 -0.8950876838D-02
|
||||
0.7495000000D+01 -0.1060588547D+00
|
||||
0.2797000000D+01 -0.1315176856D+00
|
||||
0.5215000000D+00 0.1099486598D+01
|
||||
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1596000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9439000000D+01 0.5697925159D-01
|
||||
0.2002000000D+01 0.3132072115D+00
|
||||
0.5456000000D+00 0.7603767417D+00
|
||||
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1517000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.5500000000D+00 0.1000000000D+01
|
||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||
4 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 Wed Mar 27 12:42:52 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2
|
||||
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||
Leave Link 302 at Wed Mar 27 12:42:52 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:42:52 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -37.5235082275541
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
|
||||
(T2G) (T2G)
|
||||
Leave Link 401 at Wed Mar 27 12:42:52 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||
LenX= 33530566 LenY= 33529684
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6788169347414
|
||||
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02
|
||||
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
|
||||
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.152 Goal= None Shift= 0.000
|
||||
GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T
|
||||
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02
|
||||
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02
|
||||
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
|
||||
Coeff-Com: -0.768D+00 0.177D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.587D+00 0.159D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F
|
||||
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03
|
||||
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03
|
||||
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
|
||||
Coeff-Com: -0.358D+00 0.686D+00 0.672D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.341D+00 0.653D+00 0.688D+00
|
||||
Gap= 0.137 Goal= None Shift= 0.000
|
||||
RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F
|
||||
DIIS: error= 1.81D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
|
||||
ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04
|
||||
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
|
||||
Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00
|
||||
Gap= 0.136 Goal= None Shift= 0.000
|
||||
RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F
|
||||
DIIS: error= 2.99D-03 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
|
||||
ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05
|
||||
IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01
|
||||
Rare condition: small coef for last iteration: 0.000D+00
|
||||
Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F
|
||||
DIIS: error= 9.31D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05
|
||||
ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
|
||||
Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F
|
||||
DIIS: error= 6.18D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06
|
||||
ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
|
||||
Coeff-Com: 0.106D+01
|
||||
Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
|
||||
Coeff: 0.106D+01
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F
|
||||
DIIS: error= 5.97D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07
|
||||
ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
|
||||
Coeff-Com: -0.104D+00 0.110D+01
|
||||
Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
|
||||
Coeff: -0.104D+00 0.110D+01
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F
|
||||
DIIS: error= 6.05D-09 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09
|
||||
ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28
|
||||
Inversion failed. Reducing to 8 matrices.
|
||||
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23
|
||||
Inversion failed. Reducing to 7 matrices.
|
||||
Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23
|
||||
Inversion failed. Reducing to 6 matrices.
|
||||
Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
|
||||
Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.19D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 2.0000, after 2.0000
|
||||
Leave Link 502 at Wed Mar 27 12:42:53 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
Range of M.O.s used for correlation: 1 14
|
||||
NBasis= 14 NAE= 4 NBE= 2 NFC= 0 NFV= 0
|
||||
NROrb= 14 NOA= 4 NOB= 2 NVA= 10 NVB= 12
|
||||
Singles contribution to E2= -0.2866494572D-02
|
||||
Leave Link 801 at Wed Mar 27 12:42:53 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 4 LenV= 33387338
|
||||
LASXX= 529 LTotXX= 529 LenRXX= 529
|
||||
LTotAB= 801 MaxLAS= 6720 LenRXY= 6720
|
||||
NonZer= 7896 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 728145
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 4.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33387338
|
||||
LASXX= 313 LTotXX= 313 LenRXX= 3360
|
||||
LTotAB= 240 MaxLAS= 3360 LenRXY= 240
|
||||
NonZer= 3948 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 724496
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 2.
|
||||
(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 = 0.3509395618D-02 E2= -0.9687356490D-02
|
||||
alpha-beta T2 = 0.1813151369D-01 E2= -0.4434829900D-01
|
||||
beta-beta T2 = 0.2543937333D-05 E2= -0.3254459857D-04
|
||||
ANorm= 0.1011494578D+01
|
||||
E2 = -0.5693469466D-01 EUMP2 = -0.37739352576129D+02
|
||||
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||
E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37739352576D+02
|
||||
Leave Link 804 at Wed Mar 27 12:42:53 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
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=828711.
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
MP4(R+Q)= 0.16551638D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 6.9624143D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0558991320
|
||||
E3= -0.15495645D-01 EROMP3= -0.37754848221D+02
|
||||
E4(SDQ)= -0.40650764D-02 ROMP4(SDQ)= -0.37758913297D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.55878306E-01 E(Corr)= -37.738296188
|
||||
NORM(A)= 0.10110285D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 9.9684737D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0568611248
|
||||
DE(Corr)= -0.71063947E-01 E(CORR)= -37.753481828 Delta=-1.52D-02
|
||||
NORM(A)= 0.10114451D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 9.5448971D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0931478069
|
||||
DE(Corr)= -0.71343627E-01 E(CORR)= -37.753761509 Delta=-2.80D-04
|
||||
NORM(A)= 0.10369300D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 6.9548789D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0718797727
|
||||
DE(Corr)= -0.82534762E-01 E(CORR)= -37.764952643 Delta=-1.12D-02
|
||||
NORM(A)= 0.10199991D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 2.8347284D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0727325945
|
||||
DE(Corr)= -0.76166865E-01 E(CORR)= -37.758584746 Delta= 6.37D-03
|
||||
NORM(A)= 0.10206514D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 2.4541200D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0782125425
|
||||
DE(Corr)= -0.76463577E-01 E(CORR)= -37.758881459 Delta=-2.97D-04
|
||||
NORM(A)= 0.10246425D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 3.3845525D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0781290085
|
||||
DE(Corr)= -0.78168869E-01 E(CORR)= -37.760586751 Delta=-1.71D-03
|
||||
NORM(A)= 0.10245618D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 6.7358242D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0781421403
|
||||
DE(Corr)= -0.78137054E-01 E(CORR)= -37.760554935 Delta= 3.18D-05
|
||||
NORM(A)= 0.10245745D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 5.1599223D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0781421068
|
||||
DE(Corr)= -0.78142129E-01 E(CORR)= -37.760560010 Delta=-5.07D-06
|
||||
NORM(A)= 0.10245744D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 1.1357664D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0781420868
|
||||
DE(Corr)= -0.78142089E-01 E(CORR)= -37.760559971 Delta= 3.93D-08
|
||||
NORM(A)= 0.10245744D+01
|
||||
CI/CC converged in 10 iterations to DelEn= 3.93D-08 Conv= 1.00D-07 ErrA1= 1.14D-06 Conv= 1.00D-05
|
||||
Dominant configurations:
|
||||
***********************
|
||||
Spin Case I J A B Value
|
||||
ABAB 2 2 5 3 -0.123036D+00
|
||||
Largest amplitude= 1.23D-01
|
||||
Time for triples= 1.53 seconds.
|
||||
T4(CCSD)= -0.97647828D-03
|
||||
T5(CCSD)= -0.84156259D-05
|
||||
CCSD(T)= -0.37761544865D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:43:02 2019, MaxMem= 33554432 cpu: 4.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (?A) (?A)
|
||||
Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G)
|
||||
(EG)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022
|
||||
Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115
|
||||
Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O O O V
|
||||
Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718
|
||||
1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000
|
||||
2 2S 0.01345 0.49527 0.00000 0.00000 0.00000
|
||||
3 3S -0.00363 0.58049 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364
|
||||
5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348
|
||||
8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000
|
||||
10 6D 0 0.00022 0.00126 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 -0.00038 -0.00218 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V (A1G)--V (EG)--V
|
||||
Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549
|
||||
1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 1.60278 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000
|
||||
4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000
|
||||
5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000
|
||||
8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000
|
||||
9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 -0.00461 0.50000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 1.33549 1.36099 1.36099 1.36985
|
||||
1 1 C 1S 0.00000 0.00000 0.00000 -0.00040
|
||||
2 2S 0.00000 0.00000 0.00000 0.00978
|
||||
3 3S 0.00000 0.00000 0.00000 -0.00687
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 -0.49999
|
||||
11 6D+1 0.00000 0.00000 1.00000 0.00000
|
||||
12 6D-1 1.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.86601
|
||||
14 6D-2 0.00000 1.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 1.04200
|
||||
2 2S -0.09320 0.24547
|
||||
3 3S -0.12860 0.28745 0.33698
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31357
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.44734
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.21980
|
||||
9 5PZ 0.31357 0.00000 0.00000 0.21980
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 1.04200
|
||||
2 2S -0.09320 0.24547
|
||||
3 3S -0.12860 0.28745 0.33698
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 2.08400
|
||||
2 2S -0.03843 0.49094
|
||||
3 3S -0.04619 0.46016 0.67397
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16643
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.44734
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.21980
|
||||
9 5PZ 0.16643 0.00000 0.00000 0.21980
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00001
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 C 1S 1.99938 0.99969 0.99969 0.00000
|
||||
2 2S 0.91267 0.45634 0.45634 0.00000
|
||||
3 3S 1.08794 0.54397 0.54397 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.61377 0.61377 0.00000 0.61377
|
||||
6 4PZ 0.61377 0.61377 0.00000 0.61377
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.38623 0.38623 0.00000 0.38623
|
||||
9 5PZ 0.38623 0.38623 0.00000 0.38623
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00001 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 C 6.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 C 2.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 C 0.000000 2.000000
|
||||
Sum of Mulliken charges = 0.00000 2.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 C 0.000000 2.000000
|
||||
Electronic spatial extent (au): <R**2>= 13.5786
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -4.7627 YY= -6.7505 ZZ= -6.7505
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 1.3252 YY= -0.6626 ZZ= -0.6626
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01
|
||||
Symmetry AG KE= 3.518100849965D+01
|
||||
Symmetry B1G KE= 1.411052312687D-37
|
||||
Symmetry B2G KE= 1.411052312687D-37
|
||||
Symmetry B3G KE=-7.389769023305D-54
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 1.250706083221D+00
|
||||
Symmetry B2U KE= 1.250706083221D+00
|
||||
Symmetry B3U KE= 4.689396708865D-33
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -11.346109 16.059047
|
||||
2 (A1G)--O -0.819058 1.531457
|
||||
3 O -0.430223 1.250706
|
||||
4 O -0.430223 1.250706
|
||||
5 V 0.037182 0.836963
|
||||
6 V 0.635204 1.806554
|
||||
7 V 0.635204 1.806554
|
||||
8 V 0.715486 2.220298
|
||||
9 (A1G)--V 0.721145 1.966023
|
||||
10 (EG)--V 1.335493 1.925000
|
||||
11 (T2G)--V 1.335493 1.925000
|
||||
12 (T2G)--V 1.360995 1.925000
|
||||
13 (T2G)--V 1.360995 1.925000
|
||||
14 (EG)--V 1.369846 1.925013
|
||||
Total kinetic energy from orbitals= 4.018383283254D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -1.283681 0.641840 0.641840
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000
|
||||
1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000
|
||||
Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:43:02 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1(3)\LOOS\27-Mar-2019\
|
||||
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
||||
0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6824179\MP2=-37.7393526\MP3=-37
|
||||
.7548482\PUHF=-37.6824179\PMP2-0=-37.7393526\MP4SDQ=-37.7589133\CCSD=-
|
||||
37.76056\CCSD(T)=-37.7615449\RMSD=1.869e-09\PG=OH [O(C1)]\\@
|
||||
|
||||
|
||||
THESE ARE THE TIMES THAT TRY MENS SOULS.
|
||||
THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS,
|
||||
SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW,
|
||||
DESERVES THE LOVE AND THANKS OF MAN AND WOMAN.
|
||||
TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED,
|
||||
YET WE HAVE THIS CONSOLATION WITH US,
|
||||
THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH.
|
||||
WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY,
|
||||
'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE.
|
||||
|
||||
-- TOM PAINE
|
||||
Job cpu time: 0 days 0 hours 0 minutes 6.3 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:43:02 2019.
|
||||
2
G09/Atoms/vdz/small_core/Cl.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Cl
|
||||
8
G09/Atoms/vdz/small_core/Cl.inp
Normal file
8
G09/Atoms/vdz/small_core/Cl.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Cl
|
||||
|
||||
|
||||
906
G09/Atoms/vdz/small_core/Cl.out
Normal file
906
G09/Atoms/vdz/small_core/Cl.out
Normal file
@ -0,0 +1,906 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=Cl.inp
|
||||
Output=Cl.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2293.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2294.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:43:02 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
Cl
|
||||
|
||||
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= 35
|
||||
AtmWgt= 34.9688527
|
||||
NucSpn= 3
|
||||
AtZEff= 0.0000000
|
||||
NQMom= -8.1650000
|
||||
NMagM= 0.8218740
|
||||
AtZNuc= 17.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:43:03 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 17 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry Cl(2)
|
||||
Framework group OH[O(Cl)]
|
||||
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 17 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:43:03 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 10 primitive shells out of 50 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1279000000D+06 0.2408031561D-03
|
||||
0.1917000000D+05 0.1868281399D-02
|
||||
0.4363000000D+04 0.9694154040D-02
|
||||
0.1236000000D+04 0.3925828587D-01
|
||||
0.4036000000D+03 0.1257356400D+00
|
||||
0.1457000000D+03 0.2988351996D+00
|
||||
0.5681000000D+02 0.4208754485D+00
|
||||
0.2323000000D+02 0.2365405891D+00
|
||||
0.6644000000D+01 0.2173229091D-01
|
||||
Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4363000000D+04 -0.5509651144D-04
|
||||
0.1236000000D+04 -0.1827052095D-03
|
||||
0.4036000000D+03 -0.3349963673D-02
|
||||
0.1457000000D+03 -0.1551112657D-01
|
||||
0.5681000000D+02 -0.8105480450D-01
|
||||
0.2323000000D+02 -0.6242986825D-01
|
||||
0.6644000000D+01 0.5017502668D+00
|
||||
0.2575000000D+01 0.6035924775D+00
|
||||
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4363000000D+04 -0.8775576945D-05
|
||||
0.1236000000D+04 0.3255402581D-04
|
||||
0.1457000000D+03 0.1779675118D-02
|
||||
0.5681000000D+02 0.5055938978D-02
|
||||
0.2323000000D+02 0.1351339040D-01
|
||||
0.6644000000D+01 -0.1324943422D+00
|
||||
0.2575000000D+01 -0.4360576759D+00
|
||||
0.5371000000D+00 0.1237601371D+01
|
||||
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1938000000D+00 0.1000000000D+01
|
||||
Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4176000000D+03 0.5264464995D-02
|
||||
0.9833000000D+02 0.3986808520D-01
|
||||
0.3104000000D+02 0.1648068774D+00
|
||||
0.1119000000D+02 0.3876806852D+00
|
||||
0.4249000000D+01 0.4575650195D+00
|
||||
0.1624000000D+01 0.1513597742D+00
|
||||
Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9833000000D+02 0.1400555738D-03
|
||||
0.3104000000D+02 -0.3104349717D-02
|
||||
0.1119000000D+02 -0.7983955198D-02
|
||||
0.4249000000D+01 -0.4288879095D-01
|
||||
0.1624000000D+01 0.1968140533D+00
|
||||
0.5322000000D+00 0.8722929134D+00
|
||||
Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1620000000D+00 0.1000000000D+01
|
||||
Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6000000000D+00 0.1000000000D+01
|
||||
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 6 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||
18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
|
||||
9 alpha electrons 8 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 Wed Mar 27 12:43:03 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 18 RedAO= T EigKep= 4.02D-01 NBF= 6 1 1 1 0 3 3 3
|
||||
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||||
Leave Link 302 at Wed Mar 27 12:43:03 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:43:03 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -458.949615759758
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||
(T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
|
||||
(EG)
|
||||
Leave Link 401 at Wed Mar 27 12:43:04 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||||
LenX= 33527168 LenY= 33526286
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -459.459919593871
|
||||
DIIS: error= 6.50D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -459.459919593871 IErMin= 1 ErrMin= 6.50D-02
|
||||
ErrMax= 6.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02
|
||||
IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.915 Goal= None Shift= 0.000
|
||||
GapD= 0.915 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=4.46D-03 MaxDP=4.63D-02 OVMax= 0.00D+00
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -459.467057548411 Delta-E= -0.007137954540 Rises=F Damp=F
|
||||
DIIS: error= 3.16D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -459.467057548411 IErMin= 2 ErrMin= 3.16D-03
|
||||
ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 3.54D-02
|
||||
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02
|
||||
Coeff-Com: 0.119D-01 0.988D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.115D-01 0.989D+00
|
||||
Gap= 0.912 Goal= None Shift= 0.000
|
||||
RMSDP=9.87D-04 MaxDP=8.07D-03 DE=-7.14D-03 OVMax= 0.00D+00
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -459.467173364501 Delta-E= -0.000115816090 Rises=F Damp=F
|
||||
DIIS: error= 7.99D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -459.467173364501 IErMin= 3 ErrMin= 7.99D-04
|
||||
ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.18D-04
|
||||
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03
|
||||
Coeff-Com: -0.557D-02 0.169D+00 0.836D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.553D-02 0.168D+00 0.838D+00
|
||||
Gap= 0.913 Goal= None Shift= 0.000
|
||||
RMSDP=2.03D-04 MaxDP=2.95D-03 DE=-1.16D-04 OVMax= 0.00D+00
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -459.467180408063 Delta-E= -0.000007043562 Rises=F Damp=F
|
||||
DIIS: error= 4.89D-05 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -459.467180408063 IErMin= 4 ErrMin= 4.89D-05
|
||||
ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 8.32D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.510D-03-0.245D-01-0.828D-01 0.111D+01
|
||||
Coeff: 0.510D-03-0.245D-01-0.828D-01 0.111D+01
|
||||
Gap= 0.913 Goal= None Shift= 0.000
|
||||
RMSDP=1.54D-05 MaxDP=1.49D-04 DE=-7.04D-06 OVMax= 0.00D+00
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -459.467180438236 Delta-E= -0.000000030173 Rises=F Damp=F
|
||||
DIIS: error= 2.75D-06 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -459.467180438236 IErMin= 5 ErrMin= 2.75D-06
|
||||
ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 2.24D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01
|
||||
Coeff: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01
|
||||
Gap= 0.913 Goal= None Shift= 0.000
|
||||
RMSDP=8.83D-07 MaxDP=1.31D-05 DE=-3.02D-08 OVMax= 0.00D+00
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -459.467180438319 Delta-E= -0.000000000083 Rises=F Damp=F
|
||||
DIIS: error= 8.06D-08 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -459.467180438319 IErMin= 6 ErrMin= 8.06D-08
|
||||
ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 7.23D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01
|
||||
Coeff: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01
|
||||
Gap= 0.913 Goal= None Shift= 0.000
|
||||
RMSDP=9.69D-09 MaxDP=1.05D-07 DE=-8.32D-11 OVMax= 0.00D+00
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -459.467180438 A.U. after 6 cycles
|
||||
NFock= 6 Conv=0.97D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 4.594684274311D+02 PE=-1.094374689818D+03 EE= 1.754390819487D+02
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Wed Mar 27 12:43:04 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 3.04D-06
|
||||
Largest core mixing into a valence orbital is 2.21D-06
|
||||
Largest valence mixing into a core orbital is 3.25D-06
|
||||
Largest core mixing into a valence orbital is 2.38D-06
|
||||
Range of M.O.s used for correlation: 2 18
|
||||
NBasis= 18 NAE= 9 NBE= 8 NFC= 1 NFV= 0
|
||||
NROrb= 17 NOA= 8 NOB= 7 NVA= 9 NVB= 10
|
||||
Singles contribution to E2= -0.2763961756D-02
|
||||
Leave Link 801 at Wed Mar 27 12:43:04 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 8 LenV= 33373897
|
||||
LASXX= 1510 LTotXX= 1510 LenRXX= 1510
|
||||
LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840
|
||||
NonZer= 29104 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 748246
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 8.
|
||||
(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= 7 LenV= 33373897
|
||||
LASXX= 1431 LTotXX= 1431 LenRXX= 22610
|
||||
LTotAB= 634 MaxLAS= 22610 LenRXY= 634
|
||||
NonZer= 25466 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 744140
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 7.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.6632456082D-02 E2= -0.1960002015D-01
|
||||
alpha-beta T2 = 0.2973591629D-01 E2= -0.8767650030D-01
|
||||
beta-beta T2 = 0.3315221960D-02 E2= -0.1001472024D-01
|
||||
ANorm= 0.1020325308D+01
|
||||
E2 = -0.1200552024D+00 EUMP2 = -0.45958723564076D+03
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.45946718044D+03 E(PMP2)= -0.45958723564D+03
|
||||
Leave Link 804 at Wed Mar 27 12:43:05 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 1 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=838500.
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
MP4(R+Q)= 0.16077481D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.3986385D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1183099905
|
||||
E3= -0.14308313D-01 EROMP3= -0.45960154395D+03
|
||||
E4(SDQ)= -0.97828144D-03 ROMP4(SDQ)= -0.45960252224D+03
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.11828319 E(Corr)= -459.58546363
|
||||
NORM(A)= 0.10197005D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 1.2837308D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.1197553023
|
||||
DE(Corr)= -0.13237124 E(CORR)= -459.59955168 Delta=-1.41D-02
|
||||
NORM(A)= 0.10202088D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 1.1775631D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.1869067985
|
||||
DE(Corr)= -0.13260222 E(CORR)= -459.59978266 Delta=-2.31D-04
|
||||
NORM(A)= 0.10571376D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 3.8932892D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.1336017020
|
||||
DE(Corr)= -0.14385351 E(CORR)= -459.61103394 Delta=-1.13D-02
|
||||
NORM(A)= 0.10257314D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 1.3632304D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1338172061
|
||||
DE(Corr)= -0.13507533 E(CORR)= -459.60225577 Delta= 8.78D-03
|
||||
NORM(A)= 0.10258378D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 1.1995083D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1354005865
|
||||
DE(Corr)= -0.13512549 E(CORR)= -459.60230593 Delta=-5.02D-05
|
||||
NORM(A)= 0.10265451D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 9.0093280D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1353991650
|
||||
DE(Corr)= -0.13540040 E(CORR)= -459.60258084 Delta=-2.75D-04
|
||||
NORM(A)= 0.10265443D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 2.6119641D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1353996081
|
||||
DE(Corr)= -0.13539993 E(CORR)= -459.60258037 Delta= 4.69D-07
|
||||
NORM(A)= 0.10265446D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 7.0586207D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1354001973
|
||||
DE(Corr)= -0.13540006 E(CORR)= -459.60258050 Delta=-1.33D-07
|
||||
NORM(A)= 0.10265449D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 5.6729732D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.1354001890
|
||||
DE(Corr)= -0.13540019 E(CORR)= -459.60258063 Delta=-1.29D-07
|
||||
NORM(A)= 0.10265449D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||||
NAB= 56 NAA= 28 NBB= 21.
|
||||
Norm of the A-vectors is 1.3881272D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.1354001886
|
||||
DE(Corr)= -0.13540019 E(CORR)= -459.60258063 Delta= 1.28D-09
|
||||
NORM(A)= 0.10265449D+01
|
||||
CI/CC converged in 11 iterations to DelEn= 1.28D-09 Conv= 1.00D-07 ErrA1= 1.39D-07 Conv= 1.00D-05
|
||||
Largest amplitude= 5.02D-02
|
||||
Time for triples= 1.72 seconds.
|
||||
T4(CCSD)= -0.13326940D-02
|
||||
T5(CCSD)= -0.22162043D-04
|
||||
CCSD(T)= -0.45960393548D+03
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:43:18 2019, MaxMem= 33554432 cpu: 7.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||||
(?A)
|
||||
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832
|
||||
Alpha occ. eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267
|
||||
Alpha virt. eigenvalues -- 0.69004 0.73251 0.73251 0.78251 0.88953
|
||||
Alpha virt. eigenvalues -- 0.90586 0.90586 0.95472 0.95472
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||
Eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832
|
||||
1 1 Cl 1S 1.00143 -0.27932 0.00000 0.00000 0.00000
|
||||
2 2S -0.00501 1.03648 0.00000 0.00000 0.00000
|
||||
3 3S 0.00075 0.03397 0.00000 0.00000 0.00000
|
||||
4 4S -0.00039 -0.00934 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.99984 0.00000
|
||||
6 5PY 0.00000 0.00000 0.99984 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99883
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00009 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00324
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00140 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00140 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075
|
||||
14 8D 0 0.00001 0.00014 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--O O O O V
|
||||
Eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 0.69004
|
||||
1 1 Cl 1S 0.08467 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S -0.30435 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.51587 0.00000 0.00000 0.00000 0.00000
|
||||
4 4S 0.56239 0.00000 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 -0.26927 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 -0.26927 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 -0.27799 0.29538
|
||||
8 6PX 0.00000 0.65912 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.65912 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.68526 -1.18356
|
||||
11 7PX 0.00000 0.48843 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.48843 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.46207 1.20573
|
||||
14 8D 0 -0.00214 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
V V (T2G)--V (T2G)--V (T2G)--V
|
||||
Eigenvalues -- 0.73251 0.73251 0.78251 0.88953 0.90586
|
||||
1 1 Cl 1S 0.00000 0.00000 -0.11957 -0.00272 0.00000
|
||||
2 2S 0.00000 0.00000 -0.23198 -0.00648 0.00000
|
||||
3 3S 0.00000 0.00000 -1.83819 -0.04399 0.00000
|
||||
4 4S 0.00000 0.00000 1.88817 0.04751 0.00000
|
||||
5 5PX 0.00000 -0.29998 0.00000 0.00000 0.00000
|
||||
6 5PY -0.29998 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 1.19832 0.00000 0.00000 0.00000
|
||||
9 6PY 1.19832 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 -1.19530 0.00000 0.00000 0.00000
|
||||
12 7PY -1.19530 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 -0.02452 0.99970 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
(T2G)--V (T2G)--V (T2G)--V
|
||||
Eigenvalues -- 0.90586 0.95472 0.95472
|
||||
1 1 Cl 1S 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000
|
||||
16 8D-1 1.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 1.00000
|
||||
18 8D-2 0.00000 1.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Cl 1S 1.08806
|
||||
2 2S -0.32030 1.16694
|
||||
3 3S 0.03495 -0.12180 0.26727
|
||||
4 4S 0.04983 -0.18084 0.28980 0.31637
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 1.07219
|
||||
7 5PZ 0.00000 1.07493
|
||||
8 6PX 0.00000 0.00000 0.43444
|
||||
9 6PY -0.17739 0.00000 0.00000 0.43444
|
||||
10 6PZ 0.00000 -0.18726 0.00000 0.00000 0.46960
|
||||
11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000
|
||||
12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000
|
||||
13 7PZ 0.00000 -0.12770 0.00000 0.00000 0.31664
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.23857
|
||||
12 7PY 0.00000 0.23857
|
||||
13 7PZ 0.00000 0.00000 0.21351
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Cl 1S 1.08806
|
||||
2 2S -0.32030 1.16694
|
||||
3 3S 0.03495 -0.12180 0.26727
|
||||
4 4S 0.04983 -0.18084 0.28980 0.31637
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 1.07219
|
||||
7 5PZ 0.00000 0.99765
|
||||
8 6PX 0.00000 0.00000 0.43444
|
||||
9 6PY -0.17739 0.00000 0.00000 0.43444
|
||||
10 6PZ 0.00000 0.00323 0.00000 0.00000 0.00001
|
||||
11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000
|
||||
12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000
|
||||
13 7PZ 0.00000 0.00075 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.23857
|
||||
12 7PY 0.00000 0.23857
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Cl 1S 2.17611
|
||||
2 2S -0.17697 2.33388
|
||||
3 3S -0.00367 -0.04031 0.53455
|
||||
4 4S 0.00462 -0.11125 0.48894 0.63273
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 2.14438
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12069
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02330
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 2.14438
|
||||
7 5PZ 0.00000 2.07258
|
||||
8 6PX 0.00000 0.00000 0.86888
|
||||
9 6PY -0.12069 0.00000 0.00000 0.86888
|
||||
10 6PZ 0.00000 -0.06261 0.00000 0.00000 0.46961
|
||||
11 7PX 0.00000 0.00000 0.39880 0.00000 0.00000
|
||||
12 7PY -0.02330 0.00000 0.00000 0.39880 0.00000
|
||||
13 7PZ 0.00000 -0.01137 0.00000 0.00000 0.19612
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.47714
|
||||
12 7PY 0.00000 0.47714
|
||||
13 7PZ 0.00000 0.00000 0.21351
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Cl 1S 2.00009 1.00004 1.00004 0.00000
|
||||
2 2S 2.00536 1.00268 1.00268 0.00000
|
||||
3 3S 0.97950 0.48975 0.48975 0.00000
|
||||
4 4S 1.01504 0.50752 0.50752 0.00000
|
||||
5 5PX 2.00038 1.00019 1.00019 0.00000
|
||||
6 5PY 2.00038 1.00019 1.00019 0.00000
|
||||
7 5PZ 1.99861 0.99979 0.99882 0.00097
|
||||
8 6PX 1.14698 0.57349 0.57349 0.00000
|
||||
9 6PY 1.14698 0.57349 0.57349 0.00000
|
||||
10 6PZ 0.60312 0.60201 0.00111 0.60090
|
||||
11 7PX 0.85263 0.42632 0.42632 0.00000
|
||||
12 7PY 0.85263 0.42632 0.42632 0.00000
|
||||
13 7PZ 0.39827 0.39820 0.00007 0.39813
|
||||
14 8D 0 0.00001 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 Cl 17.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 Cl 1.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Cl 0.000000 1.000000
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Cl 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 27.3211
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -13.0028 YY= -13.0028 ZZ= -10.7422
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -0.7535 YY= -0.7535 ZZ= 1.5070
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -14.2893 YYYY= -14.2893 ZZZZ= -10.2341 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -4.7631 XXZZ= -4.0872 YYZZ= -4.0872
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-1.094374690589D+03 KE= 4.594684274311D+02
|
||||
Symmetry AG KE= 3.240771958350D+02
|
||||
Symmetry B1G KE=-2.015391551810D-54
|
||||
Symmetry B2G KE= 1.081393589955D-37
|
||||
Symmetry B3G KE= 1.081393589955D-37
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 4.363885872778D+01
|
||||
Symmetry B2U KE= 4.587618643418D+01
|
||||
Symmetry B3U KE= 4.587618643418D+01
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -104.885524 137.134701
|
||||
2 (A1G)--O -10.608282 21.799720
|
||||
3 (T1U)--O -8.093836 20.654222
|
||||
4 (T1U)--O -8.068320 20.654222
|
||||
5 (T1U)--O -8.068320 20.615868
|
||||
6 (A1G)--O -1.128696 3.104176
|
||||
7 O -0.565957 2.283871
|
||||
8 O -0.502675 2.283871
|
||||
9 O -0.502675 2.407122
|
||||
10 V 0.690045 3.062836
|
||||
11 V 0.732507 3.147733
|
||||
12 V 0.732507 3.147733
|
||||
13 (T2G)--V 0.782513 3.655089
|
||||
14 (T2G)--V 0.889530 2.100594
|
||||
15 (T2G)--V 0.905856 2.100000
|
||||
16 (T2G)--V 0.905856 2.100000
|
||||
17 (T2G)--V 0.954717 2.100000
|
||||
18 (T2G)--V 0.954717 2.100000
|
||||
Total kinetic energy from orbitals= 4.618755491607D+02
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -2.799181 -2.799181 5.598362
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa -2.7992 -146.503 -52.276 -48.868 1.0000 0.0000 0.0000
|
||||
1 Cl(35) Bbb -2.7992 -146.503 -52.276 -48.868 0.0000 1.0000 0.0000
|
||||
Bcc 5.5984 293.005 104.552 97.736 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:43:19 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Cl1(2)\LOOS\27-Mar-2019
|
||||
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
|
||||
\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4671804\MP2=-459.5872356\MP3
|
||||
=-459.601544\PUHF=-459.4671804\PMP2-0=-459.5872356\MP4SDQ=-459.6025222
|
||||
\CCSD=-459.6025806\CCSD(T)=-459.6039355\RMSD=9.685e-09\PG=OH [O(Cl1)]\
|
||||
\@
|
||||
|
||||
|
||||
THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS.
|
||||
-- VLADIMIR NABAKOV
|
||||
Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:43:19 2019.
|
||||
2
G09/Atoms/vdz/small_core/F.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
F
|
||||
8
G09/Atoms/vdz/small_core/F.inp
Normal file
8
G09/Atoms/vdz/small_core/F.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
F
|
||||
|
||||
|
||||
784
G09/Atoms/vdz/small_core/F.out
Normal file
784
G09/Atoms/vdz/small_core/F.out
Normal file
@ -0,0 +1,784 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=F.inp
|
||||
Output=F.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2296.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2297.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:43:19 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
F
|
||||
|
||||
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= 19
|
||||
AtmWgt= 18.9984033
|
||||
NucSpn= 1
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 2.6288670
|
||||
AtZNuc= 9.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:43:20 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 9 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry F(2)
|
||||
Framework group OH[O(F)]
|
||||
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 9 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:43:20 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 2 primitive shells out of 22 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1471000000D+05 0.7229535153D-03
|
||||
0.2207000000D+04 0.5569055564D-02
|
||||
0.5028000000D+03 0.2834429748D-01
|
||||
0.1426000000D+03 0.1067956983D+00
|
||||
0.4647000000D+02 0.2878097307D+00
|
||||
0.1670000000D+02 0.4517054881D+00
|
||||
0.6356000000D+01 0.2668829077D+00
|
||||
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1471000000D+05 0.9329717475D-05
|
||||
0.5028000000D+03 0.3153039638D-03
|
||||
0.1426000000D+03 -0.3125687006D-02
|
||||
0.4647000000D+02 -0.1184270573D-01
|
||||
0.1670000000D+02 -0.1257376908D+00
|
||||
0.6356000000D+01 -0.9650219096D-01
|
||||
0.1316000000D+01 0.1094036315D+01
|
||||
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3897000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2267000000D+02 0.6483402149D-01
|
||||
0.4977000000D+01 0.3405353598D+00
|
||||
0.1347000000D+01 0.7346464068D+00
|
||||
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3471000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1640000000D+01 0.1000000000D+01
|
||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||
5 alpha electrons 4 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 Wed Mar 27 12:43:20 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2
|
||||
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||
Leave Link 302 at Wed Mar 27 12:43:20 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:43:20 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -99.2222381603939
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||
(T2G)
|
||||
Leave Link 401 at Wed Mar 27 12:43:21 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||
LenX= 33530566 LenY= 33529684
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.3689482486251
|
||||
DIIS: error= 6.67D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02
|
||||
ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02
|
||||
IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 1.614 Goal= None Shift= 0.000
|
||||
GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F
|
||||
DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03
|
||||
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02
|
||||
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
|
||||
Coeff-Com: 0.230D-01 0.977D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.217D-01 0.978D+00
|
||||
Gap= 1.607 Goal= None Shift= 0.000
|
||||
RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F
|
||||
DIIS: error= 2.68D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03
|
||||
ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04
|
||||
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02
|
||||
Coeff-Com: -0.182D-01 0.268D+00 0.751D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.177D-01 0.260D+00 0.757D+00
|
||||
Gap= 1.607 Goal= None Shift= 0.000
|
||||
RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F
|
||||
DIIS: error= 1.78D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04
|
||||
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05
|
||||
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
|
||||
Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01
|
||||
Gap= 1.607 Goal= None Shift= 0.000
|
||||
RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F
|
||||
DIIS: error= 1.61D-06 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06
|
||||
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
|
||||
Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
|
||||
Gap= 1.607 Goal= None Shift= 0.000
|
||||
RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F
|
||||
DIIS: error= 7.28D-08 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08
|
||||
ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
|
||||
Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
|
||||
Gap= 1.607 Goal= None Shift= 0.000
|
||||
RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 5.95D-09 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09
|
||||
ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
|
||||
Coeff-Com: 0.107D+01
|
||||
Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
|
||||
Coeff: 0.107D+01
|
||||
Gap= 1.607 Goal= None Shift= 0.000
|
||||
RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles
|
||||
NFock= 7 Conv=0.79D-09 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Wed Mar 27 12:43:21 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
Range of M.O.s used for correlation: 1 14
|
||||
NBasis= 14 NAE= 5 NBE= 4 NFC= 0 NFV= 0
|
||||
NROrb= 14 NOA= 5 NOB= 4 NVA= 9 NVB= 10
|
||||
Singles contribution to E2= -0.2652501025D-02
|
||||
Leave Link 801 at Wed Mar 27 12:43:21 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 5 LenV= 33387522
|
||||
LASXX= 610 LTotXX= 610 LenRXX= 610
|
||||
LTotAB= 951 MaxLAS= 8400 LenRXY= 8400
|
||||
NonZer= 9870 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 729906
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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= 2 MOrb= 4 LenV= 33387522
|
||||
LASXX= 529 LTotXX= 529 LenRXX= 6720
|
||||
LTotAB= 337 MaxLAS= 6720 LenRXY= 337
|
||||
NonZer= 7896 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 727953
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 4.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.4258747109D-02 E2= -0.2469577873D-01
|
||||
alpha-beta T2 = 0.1838466504D-01 E2= -0.1068682507D+00
|
||||
beta-beta T2 = 0.2041791285D-02 E2= -0.1183488812D-01
|
||||
ANorm= 0.1012533808D+01
|
||||
E2 = -0.1460514185D+00 EUMP2 = -0.99517913358680D+02
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99517913359D+02
|
||||
Leave Link 804 at Wed Mar 27 12:43:21 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
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=828711.
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
MP4(R+Q)= 0.10275302D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 4.9142086D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1451897686
|
||||
E3= -0.93977915D-02 EROMP3= -0.99527311150D+02
|
||||
E4(SDQ)= -0.89596714D-03 ROMP4(SDQ)= -0.99528207117D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.14518432 E(Corr)= -99.517046261
|
||||
NORM(A)= 0.10123822D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 7.0781828D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1457848540
|
||||
DE(Corr)= -0.15446288 E(CORR)= -99.526324817 Delta=-9.28D-03
|
||||
NORM(A)= 0.10124787D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 6.7480695D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1518153566
|
||||
DE(Corr)= -0.15456074 E(CORR)= -99.526422677 Delta=-9.79D-05
|
||||
NORM(A)= 0.10135919D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 3.0932424D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1563426039
|
||||
DE(Corr)= -0.15563938 E(CORR)= -99.527501324 Delta=-1.08D-03
|
||||
NORM(A)= 0.10145847D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 1.6120620D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1561248137
|
||||
DE(Corr)= -0.15649796 E(CORR)= -99.528359896 Delta=-8.59D-04
|
||||
NORM(A)= 0.10145451D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 2.6061690D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1565408583
|
||||
DE(Corr)= -0.15646360 E(CORR)= -99.528325541 Delta= 3.44D-05
|
||||
NORM(A)= 0.10146409D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 2.6385448D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1565400992
|
||||
DE(Corr)= -0.15654047 E(CORR)= -99.528402409 Delta=-7.69D-05
|
||||
NORM(A)= 0.10146406D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 5.8805367D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1565402014
|
||||
DE(Corr)= -0.15654014 E(CORR)= -99.528402082 Delta= 3.27D-07
|
||||
NORM(A)= 0.10146406D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 9.1414172D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.1565402013
|
||||
DE(Corr)= -0.15654020 E(CORR)= -99.528402144 Delta=-6.19D-08
|
||||
NORM(A)= 0.10146406D+01
|
||||
CI/CC converged in 9 iterations to DelEn=-6.19D-08 Conv= 1.00D-07 ErrA1= 9.14D-07 Conv= 1.00D-05
|
||||
Largest amplitude= 4.75D-02
|
||||
Time for triples= 2.67 seconds.
|
||||
T4(CCSD)= -0.95936070D-03
|
||||
T5(CCSD)= 0.42781701D-04
|
||||
CCSD(T)= -0.99529318723D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:43:32 2019, MaxMem= 33554432 cpu: 6.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
||||
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
|
||||
Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
|
||||
Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O O O O
|
||||
Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
|
||||
1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000
|
||||
2 2S 0.01386 0.51441 0.00000 0.00000 0.00000
|
||||
3 3S -0.00250 0.56881 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000
|
||||
5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167
|
||||
7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000
|
||||
8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545
|
||||
10 6D 0 -0.00031 -0.00122 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V (A1G)--V (EG)--V
|
||||
Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
|
||||
1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036
|
||||
2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548
|
||||
3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666
|
||||
4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000
|
||||
5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000
|
||||
8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000
|
||||
9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 3.85587 3.85587 3.93026 3.93026
|
||||
1 1 F 1S 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 1.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 1.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 1.00000
|
||||
14 6D-2 0.00000 0.00000 1.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 F 1S 1.04941
|
||||
2 2S -0.10684 0.26481
|
||||
3 3S -0.13592 0.29257 0.32355
|
||||
4 4PX 0.00000 0.00000 0.00000 0.47251
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.50647
|
||||
7 5PX 0.00000 0.21495
|
||||
8 5PY 0.00000 0.00000 0.21495
|
||||
9 5PZ 0.30989 0.00000 0.00000 0.18961
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 F 1S 1.04941
|
||||
2 2S -0.10684 0.26481
|
||||
3 3S -0.13592 0.29257 0.32355
|
||||
4 4PX 0.00000 0.00000 0.00000 0.47251
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.21495
|
||||
8 5PY 0.00000 0.00000 0.21495
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 F 1S 2.09881
|
||||
2 2S -0.04944 0.52961
|
||||
3 3S -0.05030 0.46197 0.64710
|
||||
4 4PX 0.00000 0.00000 0.00000 0.94503
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.50647
|
||||
7 5PX 0.00000 0.42989
|
||||
8 5PY 0.00000 0.00000 0.42989
|
||||
9 5PZ 0.15196 0.00000 0.00000 0.18961
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 F 1S 1.99907 0.99954 0.99954 0.00000
|
||||
2 2S 0.94215 0.47107 0.47107 0.00000
|
||||
3 3S 1.05878 0.52939 0.52939 0.00000
|
||||
4 4PX 1.25757 0.62878 0.62878 0.00000
|
||||
5 4PY 1.25757 0.62878 0.62878 0.00000
|
||||
6 4PZ 0.65843 0.65843 0.00000 0.65843
|
||||
7 5PX 0.74243 0.37122 0.37122 0.00000
|
||||
8 5PY 0.74243 0.37122 0.37122 0.00000
|
||||
9 5PZ 0.34157 0.34157 0.00000 0.34157
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 F 9.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 F 1.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 F 0.000000 1.000000
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 F 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 9.9430
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -4.7433 YY= -4.7433 ZZ= -3.8871
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -0.2854 YY= -0.2854 ZZ= 0.5708
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01
|
||||
Symmetry AG KE= 8.270514271257D+01
|
||||
Symmetry B1G KE= 0.000000000000D+00
|
||||
Symmetry B2G KE= 1.024234899483D-37
|
||||
Symmetry B3G KE= 1.024234899483D-37
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 3.460250014456D+00
|
||||
Symmetry B2U KE= 6.604294260079D+00
|
||||
Symmetry B3U KE= 6.604294260079D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -26.399410 37.263577
|
||||
2 (A1G)--O -1.654569 4.088995
|
||||
3 O -0.818504 3.302147
|
||||
4 O -0.715066 3.302147
|
||||
5 O -0.715066 3.460250
|
||||
6 V 1.318595 4.242589
|
||||
7 V 1.386748 4.400692
|
||||
8 V 1.386748 4.400692
|
||||
9 (A1G)--V 1.719981 5.189987
|
||||
10 (EG)--V 3.831038 5.739970
|
||||
11 (T2G)--V 3.855866 5.740000
|
||||
12 (T2G)--V 3.855866 5.740000
|
||||
13 (T2G)--V 3.930262 5.740000
|
||||
14 (EG)--V 3.930262 5.740000
|
||||
Total kinetic energy from orbitals= 1.028342312616D+02
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -2.984518 -2.984518 5.969035
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000
|
||||
1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000
|
||||
Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:43:33 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\F1(2)\LOOS\27-Mar-2019\
|
||||
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
||||
0,2\F\\Version=ES64L-G09RevD.01\HF=-99.3718619\MP2=-99.5179134\MP3=-99
|
||||
.5273112\PUHF=-99.3718619\PMP2-0=-99.5179134\MP4SDQ=-99.5282071\CCSD=-
|
||||
99.5284021\CCSD(T)=-99.5293187\RMSD=7.912e-10\PG=OH [O(F1)]\\@
|
||||
|
||||
|
||||
HERE WE GO......
|
||||
SLIDING DOWN THE RAZOR BLADE OF LIFE......
|
||||
TOM LEHRER
|
||||
Job cpu time: 0 days 0 hours 0 minutes 8.2 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:43:33 2019.
|
||||
2
G09/Atoms/vdz/small_core/H.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/H.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
H
|
||||
8
G09/Atoms/vdz/small_core/H.inp
Normal file
8
G09/Atoms/vdz/small_core/H.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
H
|
||||
|
||||
|
||||
509
G09/Atoms/vdz/small_core/H.out
Normal file
509
G09/Atoms/vdz/small_core/H.out
Normal file
@ -0,0 +1,509 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=H.inp
|
||||
Output=H.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2298.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2299.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:43:33 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
H
|
||||
|
||||
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= 1
|
||||
AtmWgt= 1.0078250
|
||||
NucSpn= 1
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 2.7928460
|
||||
AtZNuc= 1.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:43:33 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 1 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry H(2)
|
||||
Framework group OH[O(H)]
|
||||
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 1 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:43:34 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 2 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 2 symmetry adapted basis functions of AG symmetry.
|
||||
There are 0 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 0 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 0 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3U symmetry.
|
||||
5 basis functions, 7 primitive gaussians, 5 cartesian basis functions
|
||||
1 alpha electrons 0 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 Wed Mar 27 12:43:34 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 5 RedAO= T EigKep= 8.91D-01 NBF= 2 0 0 0 0 1 1 1
|
||||
NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1
|
||||
Leave Link 302 at Wed Mar 27 12:43:34 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:43:34 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=-0.460829601745501
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G)
|
||||
Virtual (A1G) (T1U) (T1U) (T1U)
|
||||
The electronic state of the initial guess is 2-A1G.
|
||||
Leave Link 401 at Wed Mar 27 12:43:34 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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=821977.
|
||||
IVT= 20304 IEndB= 20304 NGot= 33554432 MDV= 33533518
|
||||
LenX= 33533518 LenY= 33532636
|
||||
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= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E=-0.496084114007981
|
||||
DIIS: error= 2.33D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin=-0.496084114007981 IErMin= 1 ErrMin= 2.33D-02
|
||||
ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03
|
||||
IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.751 Goal= None Shift= 0.000
|
||||
GapD= 0.751 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=1.69D-02 MaxDP=8.51D-02 OVMax= 0.00D+00
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E=-0.499245919337665 Delta-E= -0.003161805330 Rises=F Damp=F
|
||||
DIIS: error= 2.35D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin=-0.499245919337665 IErMin= 2 ErrMin= 2.35D-03
|
||||
ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.17D-03
|
||||
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02
|
||||
Coeff-Com: -0.112D+00 0.111D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.110D+00 0.111D+01
|
||||
Gap= 0.740 Goal= None Shift= 0.000
|
||||
RMSDP=1.94D-03 MaxDP=1.02D-02 DE=-3.16D-03 OVMax= 0.00D+00
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E=-0.499278387715619 Delta-E= -0.000032468378 Rises=F Damp=F
|
||||
DIIS: error= 5.17D-05 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin=-0.499278387715619 IErMin= 3 ErrMin= 5.17D-05
|
||||
ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.21D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-6.78D-21
|
||||
Inversion failed. Reducing to 2 matrices.
|
||||
Coeff-Com: 0.215D-01 0.978D+00
|
||||
Coeff: 0.215D-01 0.978D+00
|
||||
Gap= 0.740 Goal= None Shift= 0.000
|
||||
RMSDP=4.20D-05 MaxDP=2.22D-04 DE=-3.25D-05 OVMax= 0.00D+00
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E=-0.499278403419484 Delta-E= -0.000000015704 Rises=F Damp=F
|
||||
DIIS: error= 1.29D-07 at cycle 4 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin=-0.499278403419484 IErMin= 3 ErrMin= 1.29D-07
|
||||
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 1.07D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.65D-24
|
||||
Inversion failed. Reducing to 2 matrices.
|
||||
Coeff-Com: 0.249D-02 0.998D+00
|
||||
Coeff: 0.249D-02 0.998D+00
|
||||
Gap= 0.740 Goal= None Shift= 0.000
|
||||
RMSDP=1.04D-07 MaxDP=5.52D-07 DE=-1.57D-08 OVMax= 0.00D+00
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E=-0.499278403419582 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 7.09D-12 at cycle 5 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin=-0.499278403419582 IErMin= 3 ErrMin= 7.09D-12
|
||||
ErrMax= 7.09D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-22 BMatP= 6.67D-14
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.26D-29
|
||||
Inversion failed. Reducing to 2 matrices.
|
||||
Coeff-Com: -0.549D-04 0.100D+01
|
||||
Coeff: -0.549D-04 0.100D+01
|
||||
Gap= 0.740 Goal= None Shift= 0.000
|
||||
RMSDP=5.74D-12 MaxDP=3.03D-11 DE=-9.77D-14 OVMax= 0.00D+00
|
||||
|
||||
SCF Done: E(ROHF) = -0.499278403420 A.U. after 5 cycles
|
||||
NFock= 5 Conv=0.57D-11 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 4.992896392672D-01 PE=-9.985680426867D-01 EE= 0.000000000000D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Wed Mar 27 12:43:35 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
Range of M.O.s used for correlation: 1 5
|
||||
NBasis= 5 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||
NROrb= 5 NOA= 1 NOB= 0 NVA= 4 NVB= 5
|
||||
*** There is no correlation energy for this system ***
|
||||
Singles contribution to E2= -0.1123150196D-30
|
||||
Leave Link 801 at Wed Mar 27 12:43:35 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 1 LenV= 33448119
|
||||
LASXX= 7 LTotXX= 7 LenRXX= 7
|
||||
LTotAB= 18 MaxLAS= 75 LenRXY= 75
|
||||
NonZer= 90 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 720978
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1000000000D+01
|
||||
E2 = -0.1123150196D-30 EUMP2 = -0.49927840341958D+00
|
||||
Leave Link 804 at Wed Mar 27 12:43:35 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
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=801997.
|
||||
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= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
Illegal file or unit passed to FileIO.
|
||||
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140596316908768
|
||||
|
||||
|
||||
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||
|
||||
Number 0 0 0 5 7 15
|
||||
Base 4327883 4325376 5177344 4194304 4128768 4194308
|
||||
End 4390912 4327614 6160384 4194308 4128774 4194311
|
||||
End1 4390912 4327614 6160384 4194308 4128774 4194311
|
||||
Wr Pntr 4327883 4325376 5177344 4194304 4128768 4194311
|
||||
Rd Pntr 4327890 4325376 5177344 4194308 4128774 4194311
|
||||
Length 63029 2238 983040 4 6 3
|
||||
|
||||
Number 16 25 30 110 201 203
|
||||
Base 4128774 3997696 4915200 4063232 4194304 4128768
|
||||
End 4128786 3997700 4915204 4063236 4194311 4128843
|
||||
End1 4128786 4063232 4980736 4128768 4259840 4194304
|
||||
Wr Pntr 4128774 3997696 4915204 4063232 4194304 4128768
|
||||
Rd Pntr 4128786 3997700 4915204 4063232 4194304 4128768
|
||||
Length 12 4 4 4 7 75
|
||||
|
||||
Number 501 502 503 507 508 514
|
||||
Base 458752 720896 983040 1048576 2621440 2818048
|
||||
End 459752 725008 983044 1048598 2621470 2818063
|
||||
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||
Length 1000 4112 4 22 30 15
|
||||
|
||||
Number 515 516 517 518 520 521
|
||||
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
End 2752572 2687021 3014661 2949165 2424842 1638435
|
||||
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
Length 60 45 5 45 10 35
|
||||
|
||||
Number 522 523 524 526 528 530
|
||||
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||
End 3145738 3080202 3342361 3407897 3473423 3538959
|
||||
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||
Rd Pntr 3145738 3080192 3342336 3407872 3473408 3538944
|
||||
Length 10 10 25 25 15 15
|
||||
|
||||
Number 532 534 536 538 540 545
|
||||
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||
End 3735567 3211279 3801103 3866639 3932185 4456476
|
||||
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||
Rd Pntr 3735552 3211264 3801103 3866639 3932160 4456448
|
||||
Length 15 15 15 15 25 28
|
||||
|
||||
Number 547 548 549 551 552 559
|
||||
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||
End 4587530 4653106 4718617 1376294 1245203 1900546
|
||||
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||
Rd Pntr 4587530 4653056 4718592 1376256 1245184 1900544
|
||||
Length 10 50 25 38 19 2
|
||||
|
||||
Number 561 562 563 564 565 569
|
||||
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
End 1441793 1185754 3604485 3670021 2162832 4390914
|
||||
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
Length 1 6106 5 5 144 2
|
||||
|
||||
Number 571 577 579 580 581 582
|
||||
Base 4327868 2097152 1310720 1769472 1835008 2031616
|
||||
End 4327883 2097204 1310728 1769552 1835160 2031631
|
||||
End1 4327883 2162688 1376256 1835008 1900544 2097152
|
||||
Wr Pntr 4327868 2097152 1310720 1769472 1835008 2031616
|
||||
Rd Pntr 4327868 2097152 1310720 1769472 1835008 2031616
|
||||
Length 15 52 8 80 152 15
|
||||
|
||||
Number 583 584 598 600 603 605
|
||||
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||
Length 2 6 2 1070 1 1
|
||||
|
||||
Number 606 607 619 634 670 674
|
||||
Base 3276800 4521984 2293760 4327614 1703936 1114112
|
||||
End 3276810 4521994 2293957 4327868 1704022 1114153
|
||||
End1 3342336 4587520 2359296 4327868 1769472 1179648
|
||||
Wr Pntr 3276800 4521984 2293760 4327614 1703936 1114112
|
||||
Rd Pntr 3276800 4521984 2293760 4327868 1703936 1114112
|
||||
Length 10 10 197 254 86 41
|
||||
|
||||
Number 685 694 695 698 752 760
|
||||
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||
End 2883609 4784138 2359355 1572870 4849665 4259890
|
||||
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||
Rd Pntr 2883584 4784128 2359296 1572864 4849665 4259840
|
||||
Length 25 10 59 6 1 50
|
||||
|
||||
Number 761 989 991 992 993 994
|
||||
Base 1507328 524288 655360 589824 393216 65536
|
||||
End 1507329 544288 661922 589833 393416 65566
|
||||
End1 1572864 589824 720896 655360 458752 131072
|
||||
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||
Length 1 20000 6562 9 200 30
|
||||
|
||||
Number 995 996 997 998 999 1001
|
||||
Base 327680 196608 262144 131072 851968 4980736
|
||||
End 327700 196808 262236 131272 954472 4980807
|
||||
End1 393216 262144 327680 196608 983040 5046272
|
||||
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||
Length 20 200 92 200 102504 71
|
||||
|
||||
Number 2999
|
||||
Base 5046272
|
||||
End 5046276
|
||||
End1 5111808
|
||||
Wr Pntr 5046276
|
||||
Rd Pntr 5046276
|
||||
Length 4
|
||||
|
||||
|
||||
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||
|
||||
Number 0 508 522 536 538 634
|
||||
Base 66060 65536 65766 66030 66045 65776
|
||||
End 131072 65566 65776 66045 66060 66030
|
||||
End1 131072 65566 65776 66045 66060 66030
|
||||
Wr Pntr 66060 65536 65766 66030 66045 65776
|
||||
Rd Pntr 66060 65536 65766 66030 66045 65776
|
||||
Length 65012 30 10 15 15 254
|
||||
|
||||
Number 998
|
||||
Base 65566
|
||||
End 65766
|
||||
End1 65766
|
||||
Wr Pntr 65566
|
||||
Rd Pntr 65566
|
||||
Length 200
|
||||
|
||||
|
||||
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||
|
||||
Number 0
|
||||
Base 65536
|
||||
End 131072
|
||||
End1 131072
|
||||
Wr Pntr 65536
|
||||
Rd Pntr 65536
|
||||
Length 65536
|
||||
Error termination in NtrErr:
|
||||
NtrErr Called from FileIO.
|
||||
2
G09/Atoms/vdz/small_core/Li.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Li
|
||||
8
G09/Atoms/vdz/small_core/Li.inp
Normal file
8
G09/Atoms/vdz/small_core/Li.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Li
|
||||
|
||||
|
||||
765
G09/Atoms/vdz/small_core/Li.out
Normal file
765
G09/Atoms/vdz/small_core/Li.out
Normal file
@ -0,0 +1,765 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=Li.inp
|
||||
Output=Li.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2300.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2301.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:43:35 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
Li
|
||||
|
||||
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= 7
|
||||
AtmWgt= 7.0160045
|
||||
NucSpn= 3
|
||||
AtZEff= 0.0000000
|
||||
NQMom= -4.0100000
|
||||
NMagM= 3.2564240
|
||||
AtZNuc= 3.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 3 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry Li(2)
|
||||
Framework group OH[O(Li)]
|
||||
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 3 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 3 primitive shells out of 22 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1469000000D+04 0.7665304626D-03
|
||||
0.2205000000D+03 0.5896079782D-02
|
||||
0.5026000000D+02 0.2969223791D-01
|
||||
0.1424000000D+02 0.1092653906D+00
|
||||
0.4581000000D+01 0.2830626900D+00
|
||||
0.1580000000D+01 0.4538602439D+00
|
||||
0.5640000000D+00 0.2765436939D+00
|
||||
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.5026000000D+02 -0.7695385461D-04
|
||||
0.1424000000D+02 -0.1087444359D-02
|
||||
0.4581000000D+01 -0.8649382003D-02
|
||||
0.1580000000D+01 -0.4703338032D-01
|
||||
0.5640000000D+00 -0.1754143293D+00
|
||||
0.7345000000D-01 0.1083711467D+01
|
||||
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2805000000D-01 0.1000000000D+01
|
||||
Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1534000000D+01 0.3800398103D-01
|
||||
0.2749000000D+00 0.2320321186D+00
|
||||
0.7362000000D-01 0.8346314085D+00
|
||||
Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2403000000D-01 0.1000000000D+01
|
||||
Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1239000000D+00 0.1000000000D+01
|
||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||
14 basis functions, 32 primitive gaussians, 15 cartesian basis functions
|
||||
2 alpha electrons 1 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 Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 3.91D-01 NBF= 5 1 1 1 0 2 2 2
|
||||
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||
Leave Link 302 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 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= -7.38581788230174
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
|
||||
(T2G) (T2G) (EG) (EG)
|
||||
The electronic state of the initial guess is 2-A1G.
|
||||
Leave Link 401 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=854722.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||
LenX= 33530566 LenY= 33529684
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -7.43131607714881
|
||||
DIIS: error= 1.31D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -7.43131607714881 IErMin= 1 ErrMin= 1.31D-02
|
||||
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 7.04D-04
|
||||
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.104 Goal= None Shift= 0.000
|
||||
GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=4.13D-03 MaxDP=3.83D-02 OVMax= 1.85D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -7.43182223232223 Delta-E= -0.000506155173 Rises=F Damp=T
|
||||
DIIS: error= 6.78D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -7.43182223232223 IErMin= 2 ErrMin= 6.78D-03
|
||||
ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 7.04D-04
|
||||
IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02
|
||||
Coeff-Com: -0.109D+01 0.209D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.102D+01 0.202D+01
|
||||
Gap= 0.086 Goal= None Shift= 0.000
|
||||
RMSDP=1.56D-03 MaxDP=1.43D-02 DE=-5.06D-04 OVMax= 1.15D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -7.43238882496196 Delta-E= -0.000566592640 Rises=F Damp=F
|
||||
DIIS: error= 1.01D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -7.43238882496196 IErMin= 3 ErrMin= 1.01D-03
|
||||
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 1.97D-04
|
||||
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
|
||||
Coeff-Com: -0.532D+00 0.972D+00 0.560D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.526D+00 0.962D+00 0.564D+00
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=8.74D-04 MaxDP=1.21D-02 DE=-5.67D-04 OVMax= 5.95D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -7.43241143305922 Delta-E= -0.000022608097 Rises=F Damp=F
|
||||
DIIS: error= 5.51D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -7.43241143305922 IErMin= 4 ErrMin= 5.51D-04
|
||||
ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.82D-06
|
||||
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03
|
||||
Coeff-Com: 0.479D+00-0.845D+00-0.260D+01 0.397D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.477D+00-0.840D+00-0.259D+01 0.395D+01
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=1.82D-03 MaxDP=2.50D-02 DE=-2.26D-05 OVMax= 1.25D-02
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -7.43241332945381 Delta-E= -0.000001896395 Rises=F Damp=F
|
||||
DIIS: error= 4.87D-04 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -7.43241332945381 IErMin= 5 ErrMin= 4.87D-04
|
||||
ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.56D-06
|
||||
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
|
||||
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-5.44D-21
|
||||
Inversion failed. Reducing to 4 matrices.
|
||||
Coeff-Com: 0.826D-02-0.565D+00 0.130D+01 0.260D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.822D-02-0.562D+00 0.129D+01 0.263D+00
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=8.58D-04 MaxDP=1.19D-02 DE=-1.90D-06 OVMax= 5.87D-03
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -7.43241987930719 Delta-E= -0.000006549853 Rises=F Damp=F
|
||||
DIIS: error= 3.66D-06 at cycle 6 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -7.43241987930719 IErMin= 5 ErrMin= 3.66D-06
|
||||
ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.20D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-22
|
||||
Inversion failed. Reducing to 4 matrices.
|
||||
Coeff-Com: -0.656D-03-0.535D-03 0.551D-02 0.996D+00
|
||||
Coeff: -0.656D-03-0.535D-03 0.551D-02 0.996D+00
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=6.44D-06 MaxDP=8.86D-05 DE=-6.55D-06 OVMax= 4.41D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -7.43241987967612 Delta-E= -0.000000000369 Rises=F Damp=F
|
||||
DIIS: error= 5.51D-09 at cycle 7 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -7.43241987967612 IErMin= 5 ErrMin= 5.51D-09
|
||||
ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-16 BMatP= 6.93D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-1.06D-28
|
||||
Inversion failed. Reducing to 4 matrices.
|
||||
Coeff-Com: -0.316D-03 0.423D-03 0.103D+00 0.897D+00
|
||||
Coeff: -0.316D-03 0.423D-03 0.103D+00 0.897D+00
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=6.47D-09 MaxDP=7.76D-08 DE=-3.69D-10 OVMax= 3.85D-08
|
||||
|
||||
SCF Done: E(ROHF) = -7.43241987968 A.U. after 7 cycles
|
||||
NFock= 7 Conv=0.65D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 7.432403460395D+00 PE=-1.714589452708D+01 EE= 2.281071187012D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
Range of M.O.s used for correlation: 1 14
|
||||
NBasis= 14 NAE= 2 NBE= 1 NFC= 0 NFV= 0
|
||||
NROrb= 14 NOA= 2 NOB= 1 NVA= 12 NVB= 13
|
||||
Singles contribution to E2= -0.5893667013D-06
|
||||
Leave Link 801 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33387577
|
||||
LASXX= 313 LTotXX= 313 LenRXX= 313
|
||||
LTotAB= 471 MaxLAS= 3360 LenRXY= 3360
|
||||
NonZer= 3948 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 724569
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 2.
|
||||
(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= 33387577
|
||||
LASXX= 166 LTotXX= 166 LenRXX= 166
|
||||
LTotAB= 174 MaxLAS= 1680 LenRXY= 1680
|
||||
NonZer= 1974 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 722742
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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 = 0.2783693378D-05 E2= -0.7968608829D-05
|
||||
alpha-beta T2 = 0.5228553728D-04 E2= -0.1849940992D-03
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1000027646D+01
|
||||
E2 = -0.1935520747D-03 EUMP2 = -0.74326134317508D+01
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.74324198797D+01 E(PMP2)= -0.74326134318D+01
|
||||
Leave Link 804 at Wed Mar 27 12:43:38 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
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=828711.
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
MP4(R+Q)= 0.17104251D-04
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 6.2411305D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0001935433
|
||||
E3= -0.17094857D-04 EROMP3= -0.74326305266D+01
|
||||
E4(SDQ)= -0.56116652D-05 ROMP4(SDQ)= -0.74326361383D+01
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.19354332E-03 E(Corr)= -7.4326134230
|
||||
NORM(A)= 0.10000276D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.9261984D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0001935461
|
||||
DE(Corr)= -0.21063718E-03 E(CORR)= -7.4326305169 Delta=-1.71D-05
|
||||
NORM(A)= 0.10000276D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.9259213D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0001934711
|
||||
DE(Corr)= -0.21063811E-03 E(CORR)= -7.4326305178 Delta=-9.28D-10
|
||||
NORM(A)= 0.10000276D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.9319706D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0001933307
|
||||
DE(Corr)= -0.21061684E-03 E(CORR)= -7.4326304965 Delta= 2.13D-08
|
||||
NORM(A)= 0.10000276D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.9433132D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0001943788
|
||||
DE(Corr)= -0.21057690E-03 E(CORR)= -7.4326304566 Delta= 3.99D-08
|
||||
NORM(A)= 0.10000280D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.8587813D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0002174139
|
||||
DE(Corr)= -0.21087441E-03 E(CORR)= -7.4326307541 Delta=-2.98D-07
|
||||
NORM(A)= 0.10000379D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 2.1834883D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0002174135
|
||||
DE(Corr)= -0.21741362E-03 E(CORR)= -7.4326372933 Delta=-6.54D-06
|
||||
NORM(A)= 0.10000378D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 3.0446735D-08 conv= 1.00D-05.
|
||||
RLE energy= -0.0002174135
|
||||
DE(Corr)= -0.21741353E-03 E(CORR)= -7.4326372932 Delta= 9.13D-11
|
||||
NORM(A)= 0.10000378D+01
|
||||
CI/CC converged in 8 iterations to DelEn= 9.13D-11 Conv= 1.00D-07 ErrA1= 3.04D-08 Conv= 1.00D-05
|
||||
Largest amplitude= 3.59D-03
|
||||
Time for triples= 0.45 seconds.
|
||||
T4(CCSD)= -0.23827127D-06
|
||||
T5(CCSD)= -0.13620034D-08
|
||||
CCSD(T)= -0.74326375328D+01
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:43:41 2019, MaxMem= 33554432 cpu: 1.7
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||
(T2G) (T2G) (T2G) (EG)
|
||||
The electronic state is 2-A1G.
|
||||
Alpha occ. eigenvalues -- -2.48467 -0.19631
|
||||
Alpha virt. eigenvalues -- 0.02441 0.02441 0.02441 0.14324 0.15722
|
||||
Alpha virt. eigenvalues -- 0.15722 0.15722 0.34905 0.34905 0.34905
|
||||
Alpha virt. eigenvalues -- 0.34905 0.34905
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
||||
Eigenvalues -- -2.48467 -0.19631 0.02441 0.02441 0.02441
|
||||
1 1 Li 1S 0.99931 -0.15654 0.00000 0.00000 0.00000
|
||||
2 2S 0.00900 0.53068 0.00000 0.00000 0.00000
|
||||
3 3S -0.00318 0.51766 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.15856
|
||||
5 4PY 0.00000 0.00000 0.00000 0.15856 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.15856 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.89298
|
||||
8 5PY 0.00000 0.00000 0.00000 0.89298 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.89298 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
||||
Eigenvalues -- 0.14324 0.15722 0.15722 0.15722 0.34905
|
||||
1 1 Li 1S -0.05100 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S -1.89469 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 1.90662 0.00000 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 1.27333 0.00000
|
||||
5 4PY 0.00000 0.00000 1.27333 0.00000 0.00000
|
||||
6 4PZ 0.00000 1.27333 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 -0.92146 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.92146 0.00000 0.00000
|
||||
9 5PZ 0.00000 -0.92146 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43357
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.90112
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 0.34905 0.34905 0.34905 0.34905
|
||||
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.90112
|
||||
11 6D+1 0.00000 1.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 1.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.43357
|
||||
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 1.02312
|
||||
2 2S -0.07408 0.28170
|
||||
3 3S -0.08421 0.27468 0.26798
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 0.99862
|
||||
2 2S 0.00899 0.00008
|
||||
3 3S -0.00318 -0.00003 0.00001
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 2.02174
|
||||
2 2S -0.00849 0.28178
|
||||
3 3S -0.01381 0.23653 0.26799
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Li 1S 1.99945 1.00016 0.99929 0.00087
|
||||
2 2S 0.50983 0.50860 0.00123 0.50737
|
||||
3 3S 0.49072 0.49124 -0.00052 0.49175
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 Li 3.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 Li 1.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Li 0.000000 1.000000
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Li 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 18.5975
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -8.3381 YY= -8.3381 ZZ= -8.3381
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -42.1863 YYYY= -42.1863 ZZZZ= -42.1863 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -14.0621 XXZZ= -14.0621 YYZZ= -14.0621
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-1.714589452652D+01 KE= 7.432403460395D+00
|
||||
Symmetry AG KE= 7.432403460395D+00
|
||||
Symmetry B1G KE= 4.684078598179D-63
|
||||
Symmetry B2G KE= 3.475470436205D-63
|
||||
Symmetry B3G KE= 5.907072915345D-63
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 0.000000000000D+00
|
||||
Symmetry B2U KE= 0.000000000000D+00
|
||||
Symmetry B3U KE= 0.000000000000D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -2.484672 3.611753
|
||||
2 (A1G)--O -0.196306 0.208897
|
||||
3 (T1U)--V 0.024408 0.070557
|
||||
4 (T1U)--V 0.024408 0.070557
|
||||
5 (T1U)--V 0.024408 0.070557
|
||||
6 (A1G)--V 0.143241 0.238260
|
||||
7 (T1U)--V 0.157218 0.320659
|
||||
8 (T1U)--V 0.157218 0.320659
|
||||
9 (T1U)--V 0.157218 0.320659
|
||||
10 (EG)--V 0.349050 0.433650
|
||||
11 (T2G)--V 0.349050 0.433650
|
||||
12 (T2G)--V 0.349050 0.433650
|
||||
13 (T2G)--V 0.349050 0.433650
|
||||
14 (EG)--V 0.349050 0.433650
|
||||
Total kinetic energy from orbitals= 7.641300876279D+00
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Li(7) 0.15928 276.71770 98.73975 92.30309
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:43:42 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li1(2)\LOOS\27-Mar-2019
|
||||
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
|
||||
\0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.432
|
||||
6134\MP3=-7.4326305\PUHF=-7.4324199\PMP2-0=-7.4326134\MP4SDQ=-7.432636
|
||||
1\CCSD=-7.4326373\CCSD(T)=-7.4326375\RMSD=6.470e-09\PG=OH [O(Li1)]\\@
|
||||
|
||||
|
||||
Change starts when someone sees the next step.
|
||||
-- William Drayton
|
||||
Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds.
|
||||
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:43:42 2019.
|
||||
2
G09/Atoms/vdz/small_core/Mg.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,1
|
||||
Mg
|
||||
8
G09/Atoms/vdz/small_core/Mg.inp
Normal file
8
G09/Atoms/vdz/small_core/Mg.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Mg
|
||||
|
||||
|
||||
898
G09/Atoms/vdz/small_core/Mg.out
Normal file
898
G09/Atoms/vdz/small_core/Mg.out
Normal file
@ -0,0 +1,898 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=Mg.inp
|
||||
Output=Mg.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2302.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2303.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:43:42 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 1
|
||||
Mg
|
||||
|
||||
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= 24
|
||||
AtmWgt= 23.9850450
|
||||
NucSpn= 0
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 0.0000000
|
||||
AtZNuc= 12.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:43:42 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 12 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry Mg
|
||||
Framework group OH[O(Mg)]
|
||||
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 12 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:43:42 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 10 primitive shells out of 50 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Mg1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4739000000D+05 0.3467662484D-03
|
||||
0.7108000000D+04 0.2686481941D-02
|
||||
0.1618000000D+04 0.1386681444D-01
|
||||
0.4584000000D+03 0.5529708347D-01
|
||||
0.1493000000D+03 0.1700642679D+00
|
||||
0.5359000000D+02 0.3656786428D+00
|
||||
0.2070000000D+02 0.4085680851D+00
|
||||
0.8384000000D+01 0.1353775884D+00
|
||||
0.8787000000D+00 -0.4414031002D-02
|
||||
Atom Mg1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1618000000D+04 -0.7145943024D-04
|
||||
0.4584000000D+03 -0.3182948146D-03
|
||||
0.1493000000D+03 -0.4831866309D-02
|
||||
0.5359000000D+02 -0.2242972788D-01
|
||||
0.2070000000D+02 -0.9547925500D-01
|
||||
0.8384000000D+01 -0.7960240423D-04
|
||||
0.2542000000D+01 0.5557678059D+00
|
||||
0.8787000000D+00 0.5317480682D+00
|
||||
Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1618000000D+04 0.4294659368D-05
|
||||
0.4584000000D+03 -0.1746899398D-04
|
||||
0.5359000000D+02 -0.7553248838D-03
|
||||
0.2070000000D+02 -0.3542605781D-03
|
||||
0.8384000000D+01 -0.2005988054D-02
|
||||
0.2542000000D+01 -0.1539999523D-01
|
||||
0.8787000000D+00 -0.2464807316D+00
|
||||
0.1077000000D+00 0.1099124417D+01
|
||||
Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3999000000D-01 0.1000000000D+01
|
||||
Atom Mg1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1799000000D+03 0.5390009359D-02
|
||||
0.4214000000D+02 0.3930100083D-01
|
||||
0.1313000000D+02 0.1577015549D+00
|
||||
0.4628000000D+01 0.3590862890D+00
|
||||
0.1670000000D+01 0.4581225267D+00
|
||||
0.5857000000D+00 0.2159579201D+00
|
||||
Atom Mg1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4214000000D+02 0.3016265325D-03
|
||||
0.1313000000D+02 -0.1595528814D-02
|
||||
0.4628000000D+01 0.1222971338D-02
|
||||
0.1670000000D+01 -0.2696652489D-01
|
||||
0.5857000000D+00 0.4379777154D-01
|
||||
0.1311000000D+00 0.9818649817D+00
|
||||
Atom Mg1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4112000000D-01 0.1000000000D+01
|
||||
Atom Mg1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1870000000D+00 0.1000000000D+01
|
||||
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 6 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||
18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
|
||||
6 alpha electrons 6 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 Wed Mar 27 12:43:42 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 18 RedAO= T EigKep= 4.09D-01 NBF= 6 1 1 1 0 3 3 3
|
||||
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||||
Leave Link 302 at Wed Mar 27 12:43:43 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:43:43 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -199.329413360966
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||||
(T2G) (T2G) (EG) (EG)
|
||||
The electronic state of the initial guess is 1-A1G.
|
||||
Leave Link 401 at Wed Mar 27 12:43:43 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||||
LenX= 33527168 LenY= 33526286
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -199.602530134605
|
||||
DIIS: error= 2.38D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -199.602530134605 IErMin= 1 ErrMin= 2.38D-02
|
||||
ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 8.11D-03
|
||||
IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.308 Goal= None Shift= 0.000
|
||||
GapD= 0.308 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=4.20D-03 MaxDP=2.18D-02 OVMax= 9.41D-03
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -199.605308250525 Delta-E= -0.002778115920 Rises=F Damp=T
|
||||
DIIS: error= 1.19D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -199.605308250525 IErMin= 2 ErrMin= 1.19D-02
|
||||
ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 8.11D-03
|
||||
IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01
|
||||
Coeff-Com: -0.108D+01 0.208D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.950D+00 0.195D+01
|
||||
Gap= 0.298 Goal= None Shift= 0.000
|
||||
RMSDP=2.63D-03 MaxDP=2.38D-02 DE=-2.78D-03 OVMax= 5.82D-04
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -199.608291141106 Delta-E= -0.002982890581 Rises=F Damp=F
|
||||
DIIS: error= 4.32D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -199.608291141106 IErMin= 3 ErrMin= 4.32D-04
|
||||
ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.19D-03
|
||||
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03
|
||||
Coeff-Com: 0.375D+00-0.739D+00 0.136D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.373D+00-0.735D+00 0.136D+01
|
||||
Gap= 0.298 Goal= None Shift= 0.000
|
||||
RMSDP=4.45D-04 MaxDP=5.62D-03 DE=-2.98D-03 OVMax= 1.25D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -199.608296932231 Delta-E= -0.000005791124 Rises=F Damp=F
|
||||
DIIS: error= 2.81D-05 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -199.608296932231 IErMin= 4 ErrMin= 2.81D-05
|
||||
ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.25D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.250D-01 0.496D-01-0.151D+00 0.113D+01
|
||||
Coeff: -0.250D-01 0.496D-01-0.151D+00 0.113D+01
|
||||
Gap= 0.298 Goal= None Shift= 0.000
|
||||
RMSDP=3.30D-05 MaxDP=4.14D-04 DE=-5.79D-06 OVMax= 6.53D-08
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -199.608296959347 Delta-E= -0.000000027116 Rises=F Damp=F
|
||||
DIIS: error= 6.43D-07 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -199.608296959347 IErMin= 5 ErrMin= 6.43D-07
|
||||
ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 4.56D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01
|
||||
Coeff: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01
|
||||
Gap= 0.298 Goal= None Shift= 0.000
|
||||
RMSDP=5.84D-07 MaxDP=7.43D-06 DE=-2.71D-08 OVMax= 1.70D-07
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -199.608296959356 Delta-E= -0.000000000009 Rises=F Damp=F
|
||||
DIIS: error= 5.96D-09 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -199.608296959356 IErMin= 6 ErrMin= 5.96D-09
|
||||
ErrMax= 5.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-16 BMatP= 2.84D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01
|
||||
Coeff: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01
|
||||
Gap= 0.298 Goal= None Shift= 0.000
|
||||
RMSDP=4.30D-09 MaxDP=5.09D-08 DE=-9.44D-12 OVMax= 5.11D-09
|
||||
|
||||
SCF Done: E(ROHF) = -199.608296959 A.U. after 6 cycles
|
||||
NFock= 6 Conv=0.43D-08 -V/T= 2.0001
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 1.995971876924D+02 PE=-4.790206976573D+02 EE= 7.981521300559D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.0000, after 0.0000
|
||||
Leave Link 502 at Wed Mar 27 12:43:43 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 1.41D-05
|
||||
Largest core mixing into a valence orbital is 1.29D-05
|
||||
Largest valence mixing into a core orbital is 1.41D-05
|
||||
Largest core mixing into a valence orbital is 1.29D-05
|
||||
Range of M.O.s used for correlation: 2 18
|
||||
NBasis= 18 NAE= 6 NBE= 6 NFC= 1 NFV= 0
|
||||
NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12
|
||||
Singles contribution to E2= -0.2452417279D-16
|
||||
Leave Link 801 at Wed Mar 27 12:43:44 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 5 LenV= 33373813
|
||||
LASXX= 1195 LTotXX= 1195 LenRXX= 1195
|
||||
LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150
|
||||
NonZer= 18190 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 738241
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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= 2 MOrb= 5 LenV= 33373813
|
||||
LASXX= 1195 LTotXX= 1195 LenRXX= 16150
|
||||
LTotAB= 840 MaxLAS= 16150 LenRXY= 840
|
||||
NonZer= 18190 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 737886
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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 = 0.1377419505D-03 E2= -0.5655808155D-03
|
||||
alpha-beta T2 = 0.2688387927D-01 E2= -0.2378014448D-01
|
||||
beta-beta T2 = 0.1377419505D-03 E2= -0.5655808155D-03
|
||||
ANorm= 0.1013488709D+01
|
||||
E2 = -0.2491130611D-01 EUMP2 = -0.19963320826547D+03
|
||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||
E(PUHF)= -0.19960829696D+03 E(PMP2)= -0.19963320827D+03
|
||||
Leave Link 804 at Wed Mar 27 12:43:44 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 1 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=838500.
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
MP4(R+Q)= 0.76819855D-02
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 5.8071344D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0243057312
|
||||
E3= -0.70613228D-02 EROMP3= -0.19964026959D+03
|
||||
E4(SDQ)= -0.25962256D-02 ROMP4(SDQ)= -0.19964286581D+03
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.24290643E-01 E(Corr)= -199.63258760
|
||||
NORM(A)= 0.10127139D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 8.1638311D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0247206868
|
||||
DE(Corr)= -0.31159370E-01 E(CORR)= -199.63945633 Delta=-6.87D-03
|
||||
NORM(A)= 0.10132749D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 7.8559336D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0212559247
|
||||
DE(Corr)= -0.31324384E-01 E(CORR)= -199.63962134 Delta=-1.65D-04
|
||||
NORM(A)= 0.10090037D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 1.0075186D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0319622808
|
||||
DE(Corr)= -0.29821089E-01 E(CORR)= -199.63811805 Delta= 1.50D-03
|
||||
NORM(A)= 0.10266332D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 2.9673198D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0379866408
|
||||
DE(Corr)= -0.34463632E-01 E(CORR)= -199.64276059 Delta=-4.64D-03
|
||||
NORM(A)= 0.10419616D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 1.2393445D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0361435787
|
||||
DE(Corr)= -0.36939722E-01 E(CORR)= -199.64523668 Delta=-2.48D-03
|
||||
NORM(A)= 0.10368392D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 5.4362752D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0362265967
|
||||
DE(Corr)= -0.36189789E-01 E(CORR)= -199.64448675 Delta= 7.50D-04
|
||||
NORM(A)= 0.10370737D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 2.9921078D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0362286450
|
||||
DE(Corr)= -0.36225626E-01 E(CORR)= -199.64452259 Delta=-3.58D-05
|
||||
NORM(A)= 0.10370797D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 2.5570332D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0362253400
|
||||
DE(Corr)= -0.36226687E-01 E(CORR)= -199.64452365 Delta=-1.06D-06
|
||||
NORM(A)= 0.10370701D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 2.9182079D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0362251557
|
||||
DE(Corr)= -0.36225236E-01 E(CORR)= -199.64452219 Delta= 1.45D-06
|
||||
NORM(A)= 0.10370695D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||
NAB= 25 NAA= 10 NBB= 10.
|
||||
Norm of the A-vectors is 5.3168244D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0362251427
|
||||
DE(Corr)= -0.36225151E-01 E(CORR)= -199.64452211 Delta= 8.51D-08
|
||||
NORM(A)= 0.10370694D+01
|
||||
CI/CC converged in 11 iterations to DelEn= 8.51D-08 Conv= 1.00D-07 ErrA1= 5.32D-07 Conv= 1.00D-05
|
||||
Dominant configurations:
|
||||
***********************
|
||||
Spin Case I J A B Value
|
||||
ABAB 6 6 9 9 -0.114439D+00
|
||||
ABAB 6 6 8 8 -0.114439D+00
|
||||
ABAB 6 6 7 7 -0.114439D+00
|
||||
Largest amplitude= 1.14D-01
|
||||
Time for triples= 5.52 seconds.
|
||||
T4(CCSD)= -0.17356106D-03
|
||||
T5(CCSD)= -0.21459438D-05
|
||||
CCSD(T)= -0.19964469782D+03
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:44:05 2019, MaxMem= 33554432 cpu: 13.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||
(T2G) (T2G) (T2G) (EG)
|
||||
The electronic state is 1-A1G.
|
||||
Alpha occ. eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154
|
||||
Alpha occ. eigenvalues -- -0.25300
|
||||
Alpha virt. eigenvalues -- 0.04483 0.04483 0.04483 0.18601 0.28311
|
||||
Alpha virt. eigenvalues -- 0.28311 0.28311 0.46019 0.46019 0.46019
|
||||
Alpha virt. eigenvalues -- 0.46019 0.46019
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||
Eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154
|
||||
1 1 Mg 1S 0.99787 -0.25115 0.00000 0.00000 0.00000
|
||||
2 2S 0.00883 1.02698 0.00000 0.00000 0.00000
|
||||
3 3S 0.00003 0.01985 0.00000 0.00000 0.00000
|
||||
4 4S -0.00001 -0.00828 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.99844 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99844
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.99844 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00679 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00679
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00679 0.00000
|
||||
11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||||
13 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||||
Eigenvalues -- -0.25300 0.04483 0.04483 0.04483 0.18601
|
||||
1 1 Mg 1S 0.04835 0.00000 0.00000 0.00000 -0.05591
|
||||
2 2S -0.22584 0.00000 0.00000 0.00000 -0.02604
|
||||
3 3S 0.55166 0.00000 0.00000 0.00000 -1.84896
|
||||
4 4S 0.50900 0.00000 0.00000 0.00000 1.86803
|
||||
5 5PX 0.00000 0.00000 -0.09783 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 -0.09783 0.00000
|
||||
7 5PZ 0.00000 -0.09783 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.14153 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.14153 0.00000
|
||||
10 6PZ 0.00000 0.14153 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.90457 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.90457 0.00000
|
||||
13 7PZ 0.00000 0.90457 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
||||
Eigenvalues -- 0.28311 0.28311 0.28311 0.46019 0.46019
|
||||
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 -0.25103 0.00000 0.00000
|
||||
6 5PY 0.00000 -0.25103 0.00000 0.00000 0.00000
|
||||
7 5PZ -0.25103 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 1.37482 0.00000 0.00000
|
||||
9 6PY 0.00000 1.37482 0.00000 0.00000 0.00000
|
||||
10 6PZ 1.37482 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 -1.00033 0.00000 0.00000
|
||||
12 7PY 0.00000 -1.00033 0.00000 0.00000 0.00000
|
||||
13 7PZ -1.00033 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.93631 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 -0.35117 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
16 17 18
|
||||
(T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 0.46019 0.46019 0.46019
|
||||
1 1 Mg 1S 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.35117
|
||||
15 8D+1 1.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 1.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.93631
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Mg 1S 1.06117
|
||||
2 2S -0.26004 1.10576
|
||||
3 3S 0.02171 -0.10420 0.30472
|
||||
4 4S 0.02668 -0.12346 0.28063 0.25915
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.99688
|
||||
7 5PZ 0.00000 0.99688
|
||||
8 6PX 0.00000 0.00000 0.00005
|
||||
9 6PY 0.00678 0.00000 0.00000 0.00005
|
||||
10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Mg 1S 1.06117
|
||||
2 2S -0.26004 1.10576
|
||||
3 3S 0.02171 -0.10420 0.30472
|
||||
4 4S 0.02668 -0.12346 0.28063 0.25915
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.99688
|
||||
7 5PZ 0.00000 0.99688
|
||||
8 6PX 0.00000 0.00000 0.00005
|
||||
9 6PY 0.00678 0.00000 0.00000 0.00005
|
||||
10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Mg 1S 2.12234
|
||||
2 2S -0.12305 2.21152
|
||||
3 3S -0.00048 -0.03772 0.60944
|
||||
4 4S 0.00118 -0.05038 0.47964 0.51830
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99375
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00310
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 1.99375
|
||||
7 5PZ 0.00000 1.99375
|
||||
8 6PX 0.00000 0.00000 0.00009
|
||||
9 6PY 0.00310 0.00000 0.00000 0.00009
|
||||
10 6PZ 0.00000 0.00310 0.00000 0.00000 0.00009
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Mg 1S 1.99999 1.00000 1.00000 0.00000
|
||||
2 2S 2.00038 1.00019 1.00019 0.00000
|
||||
3 3S 1.05088 0.52544 0.52544 0.00000
|
||||
4 4S 0.94875 0.47438 0.47438 0.00000
|
||||
5 5PX 1.99683 0.99842 0.99842 0.00000
|
||||
6 5PY 1.99683 0.99842 0.99842 0.00000
|
||||
7 5PZ 1.99683 0.99842 0.99842 0.00000
|
||||
8 6PX 0.00319 0.00159 0.00159 0.00000
|
||||
9 6PY 0.00319 0.00159 0.00159 0.00000
|
||||
10 6PZ 0.00319 0.00159 0.00159 0.00000
|
||||
11 7PX -0.00002 -0.00001 -0.00001 0.00000
|
||||
12 7PY -0.00002 -0.00001 -0.00001 0.00000
|
||||
13 7PZ -0.00002 -0.00001 -0.00001 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 Mg 12.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 Mg 0.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Mg 0.000000 0.000000
|
||||
Sum of Mulliken charges = 0.00000 0.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Mg 0.000000 0.000000
|
||||
Electronic spatial extent (au): <R**2>= 29.5397
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -13.2440 YY= -13.2440 ZZ= -13.2440
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -41.0984 YYYY= -41.0984 ZZZZ= -41.0984 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -13.6995 XXZZ= -13.6995 YYZZ= -13.6995
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-4.790206976546D+02 KE= 1.995971876924D+02
|
||||
Symmetry AG KE= 1.531056240364D+02
|
||||
Symmetry B1G KE= 9.688571805374D-63
|
||||
Symmetry B2G KE= 9.118060934584D-63
|
||||
Symmetry B3G KE= 1.130909373118D-62
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 1.549718788533D+01
|
||||
Symmetry B2U KE= 1.549718788533D+01
|
||||
Symmetry B3U KE= 1.549718788533D+01
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -49.031699 67.271211
|
||||
2 (A1G)--O -3.767204 8.744374
|
||||
3 (T1U)--O -2.281545 7.748594
|
||||
4 (T1U)--O -2.281545 7.748594
|
||||
5 (T1U)--O -2.281545 7.748594
|
||||
6 (A1G)--O -0.253004 0.537227
|
||||
7 (T1U)--V 0.044827 0.187717
|
||||
8 (T1U)--V 0.044827 0.187717
|
||||
9 (T1U)--V 0.044827 0.187717
|
||||
10 (A1G)--V 0.186015 0.544896
|
||||
11 (T1U)--V 0.283110 0.900165
|
||||
12 (T1U)--V 0.283110 0.900165
|
||||
13 (T1U)--V 0.283110 0.900165
|
||||
14 (EG)--V 0.460186 0.654500
|
||||
15 (T2G)--V 0.460186 0.654500
|
||||
16 (T2G)--V 0.460186 0.654500
|
||||
17 (T2G)--V 0.460186 0.654500
|
||||
18 (EG)--V 0.460186 0.654500
|
||||
Total kinetic energy from orbitals= 1.995971876924D+02
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Mg(25) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:44:05 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Mg1\LOOS\27-Mar-2019\0\
|
||||
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
|
||||
1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.608297\MP2=-199.633
|
||||
2083\MP3=-199.6402696\PUHF=-199.608297\PMP2-0=-199.6332083\MP4SDQ=-199
|
||||
.6428658\CCSD=-199.6445221\CCSD(T)=-199.6446978\RMSD=4.298e-09\PG=OH [
|
||||
O(Mg1)]\\@
|
||||
|
||||
|
||||
Money is a good servant but a bad master.
|
||||
-- French Proverb
|
||||
Job cpu time: 0 days 0 hours 0 minutes 15.1 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:44:05 2019.
|
||||
2
G09/Atoms/vdz/small_core/N.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,4
|
||||
N
|
||||
8
G09/Atoms/vdz/small_core/N.inp
Normal file
8
G09/Atoms/vdz/small_core/N.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
N
|
||||
|
||||
|
||||
774
G09/Atoms/vdz/small_core/N.out
Normal file
774
G09/Atoms/vdz/small_core/N.out
Normal file
@ -0,0 +1,774 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=N.inp
|
||||
Output=N.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2305.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2306.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:44:05 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 4
|
||||
N
|
||||
|
||||
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= 14
|
||||
AtmWgt= 14.0030740
|
||||
NucSpn= 2
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 2.0440000
|
||||
NMagM= 0.4037610
|
||||
AtZNuc= 7.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 7 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry N(4)
|
||||
Framework group OH[O(N)]
|
||||
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 7 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 2 primitive shells out of 22 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9046000000D+04 0.7017087426D-03
|
||||
0.1357000000D+04 0.5402998803D-02
|
||||
0.3093000000D+03 0.2747295103D-01
|
||||
0.8773000000D+02 0.1035145797D+00
|
||||
0.2856000000D+02 0.2795865786D+00
|
||||
0.1021000000D+02 0.4513172405D+00
|
||||
0.3838000000D+01 0.2806268749D+00
|
||||
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9046000000D+04 0.7774467966D-05
|
||||
0.3093000000D+03 0.3007420716D-03
|
||||
0.8773000000D+02 -0.2800165487D-02
|
||||
0.2856000000D+02 -0.9897085049D-02
|
||||
0.1021000000D+02 -0.1143311135D+00
|
||||
0.3838000000D+01 -0.1181623826D+00
|
||||
0.7466000000D+00 0.1097868854D+01
|
||||
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2248000000D+00 0.1000000000D+01
|
||||
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1355000000D+02 0.5890567677D-01
|
||||
0.2917000000D+01 0.3204611067D+00
|
||||
0.7973000000D+00 0.7530420618D+00
|
||||
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2185000000D+00 0.1000000000D+01
|
||||
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8170000000D+00 0.1000000000D+01
|
||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||
5 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 Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 5.77D-01 NBF= 5 1 1 1 0 2 2 2
|
||||
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||
Leave Link 302 at Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -54.1284620221583
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||
(T2G)
|
||||
The electronic state of the initial guess is 4-A1G.
|
||||
Leave Link 401 at Wed Mar 27 12:44:07 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||
LenX= 33530566 LenY= 33529684
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -54.3795573333220
|
||||
DIIS: error= 6.10D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -54.3795573333220 IErMin= 1 ErrMin= 6.10D-02
|
||||
ErrMax= 6.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 2.41D-02
|
||||
IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 1.054 Goal= None Shift= 0.000
|
||||
GapD= 1.054 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=8.78D-03 MaxDP=6.65D-02 OVMax= 2.08D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -54.3872860692760 Delta-E= -0.007728735954 Rises=F Damp=F
|
||||
DIIS: error= 1.05D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -54.3872860692760 IErMin= 2 ErrMin= 1.05D-02
|
||||
ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.41D-02
|
||||
IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
|
||||
Coeff-Com: 0.174D+00 0.826D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.156D+00 0.844D+00
|
||||
Gap= 1.048 Goal= None Shift= 0.000
|
||||
RMSDP=2.83D-03 MaxDP=2.19D-02 DE=-7.73D-03 OVMax= 7.58D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -54.3883821690246 Delta-E= -0.001096099749 Rises=F Damp=F
|
||||
DIIS: error= 1.79D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -54.3883821690246 IErMin= 3 ErrMin= 1.79D-03
|
||||
ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.61D-03
|
||||
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
|
||||
Coeff-Com: -0.105D-01 0.123D+00 0.888D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.104D-01 0.120D+00 0.890D+00
|
||||
Gap= 1.050 Goal= None Shift= 0.000
|
||||
RMSDP=4.09D-04 MaxDP=3.21D-03 DE=-1.10D-03 OVMax= 9.99D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -54.3884142341993 Delta-E= -0.000032065175 Rises=F Damp=F
|
||||
DIIS: error= 1.96D-05 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -54.3884142341993 IErMin= 4 ErrMin= 1.96D-05
|
||||
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.85D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
|
||||
Coeff: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
|
||||
Gap= 1.050 Goal= None Shift= 0.000
|
||||
RMSDP=4.88D-06 MaxDP=4.80D-05 DE=-3.21D-05 OVMax= 2.69D-05
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -54.3884142370218 Delta-E= -0.000000002822 Rises=F Damp=F
|
||||
DIIS: error= 1.19D-07 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -54.3884142370218 IErMin= 5 ErrMin= 1.19D-07
|
||||
ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 3.03D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
|
||||
Coeff: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
|
||||
Gap= 1.050 Goal= None Shift= 0.000
|
||||
RMSDP=2.10D-08 MaxDP=1.72D-07 DE=-2.82D-09 OVMax= 3.62D-08
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -54.3884142370219 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 8.85D-11 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -54.3884142370219 IErMin= 6 ErrMin= 8.85D-11
|
||||
ErrMax= 8.85D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-19 BMatP= 1.63D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 6 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-28
|
||||
Inversion failed. Reducing to 5 matrices.
|
||||
Coeff-Com: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
|
||||
Coeff: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
|
||||
Gap= 1.050 Goal= None Shift= 0.000
|
||||
RMSDP=2.59D-11 MaxDP=1.92D-10 DE=-8.53D-14 OVMax= 8.11D-11
|
||||
|
||||
SCF Done: E(ROHF) = -54.3884142370 A.U. after 6 cycles
|
||||
NFock= 6 Conv=0.26D-10 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 5.438818335516D+01 PE=-1.283379681126D+02 EE= 1.956137052044D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 3.7500, after 3.7500
|
||||
Leave Link 502 at Wed Mar 27 12:44:07 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||
Range of M.O.s used for correlation: 1 14
|
||||
NBasis= 14 NAE= 5 NBE= 2 NFC= 0 NFV= 0
|
||||
NROrb= 14 NOA= 5 NOB= 2 NVA= 9 NVB= 12
|
||||
Singles contribution to E2= -0.1801417556D-02
|
||||
Leave Link 801 at Wed Mar 27 12:44:07 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 5 LenV= 33387324
|
||||
LASXX= 610 LTotXX= 610 LenRXX= 610
|
||||
LTotAB= 951 MaxLAS= 8400 LenRXY= 8400
|
||||
NonZer= 9870 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 729906
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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= 2 MOrb= 2 LenV= 33387324
|
||||
LASXX= 313 LTotXX= 313 LenRXX= 3360
|
||||
LTotAB= 198 MaxLAS= 3360 LenRXY= 198
|
||||
NonZer= 3948 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 724454
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 2.
|
||||
(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 = 0.5784842230D-02 E2= -0.2181330148D-01
|
||||
alpha-beta T2 = 0.1396254601D-01 E2= -0.5108693279D-01
|
||||
beta-beta T2 = 0.2156175709D-05 E2= -0.3789836474D-04
|
||||
ANorm= 0.1010262548D+01
|
||||
E2 = -0.7473955020D-01 EUMP2 = -0.54463153787220D+02
|
||||
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||||
E(PUHF)= -0.54388414237D+02 E(PMP2)= -0.54463153787D+02
|
||||
Leave Link 804 at Wed Mar 27 12:44:08 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
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=828711.
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
MP4(R+Q)= 0.15159007D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 6.0342206D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0736926686
|
||||
E3= -0.14088766D-01 EROMP3= -0.54477242553D+02
|
||||
E4(SDQ)= -0.20067420D-02 ROMP4(SDQ)= -0.54479249295D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.73676675E-01 E(Corr)= -54.462090912
|
||||
NORM(A)= 0.10099523D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 8.1582249D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0749807183
|
||||
DE(Corr)= -0.87558978E-01 E(CORR)= -54.475973216 Delta=-1.39D-02
|
||||
NORM(A)= 0.10103162D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 7.5573248D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0421964358
|
||||
DE(Corr)= -0.87801573E-01 E(CORR)= -54.476215810 Delta=-2.43D-04
|
||||
NORM(A)= 0.10035047D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 2.2867372D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0912185951
|
||||
DE(Corr)= -0.81108611E-01 E(CORR)= -54.469522848 Delta= 6.69D-03
|
||||
NORM(A)= 0.10156249D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 1.5716838D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0957954944
|
||||
DE(Corr)= -0.90951046E-01 E(CORR)= -54.479365283 Delta=-9.84D-03
|
||||
NORM(A)= 0.10173420D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 2.3436478D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0908468480
|
||||
DE(Corr)= -0.91808007E-01 E(CORR)= -54.480222244 Delta=-8.57D-04
|
||||
NORM(A)= 0.10154835D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 1.8199944D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0908989727
|
||||
DE(Corr)= -0.90877063E-01 E(CORR)= -54.479291300 Delta= 9.31D-04
|
||||
NORM(A)= 0.10155033D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 6.9396220D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0908897486
|
||||
DE(Corr)= -0.90887731E-01 E(CORR)= -54.479301968 Delta=-1.07D-05
|
||||
NORM(A)= 0.10154999D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 2.3936359D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0908848115
|
||||
DE(Corr)= -0.90885830E-01 E(CORR)= -54.479300067 Delta= 1.90D-06
|
||||
NORM(A)= 0.10154980D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 2.0107519D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0908848185
|
||||
DE(Corr)= -0.90884816E-01 E(CORR)= -54.479299054 Delta= 1.01D-06
|
||||
NORM(A)= 0.10154980D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 32
|
||||
NAB= 10 NAA= 10 NBB= 1.
|
||||
Norm of the A-vectors is 2.5519110D-08 conv= 1.00D-05.
|
||||
RLE energy= -0.0908848184
|
||||
DE(Corr)= -0.90884818E-01 E(CORR)= -54.479299055 Delta=-1.95D-09
|
||||
NORM(A)= 0.10154980D+01
|
||||
CI/CC converged in 11 iterations to DelEn=-1.95D-09 Conv= 1.00D-07 ErrA1= 2.55D-08 Conv= 1.00D-05
|
||||
Largest amplitude= 3.95D-02
|
||||
Time for triples= 1.18 seconds.
|
||||
T4(CCSD)= -0.64641484D-03
|
||||
T5(CCSD)= 0.15586533D-05
|
||||
CCSD(T)= -0.54479943912D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:44:17 2019, MaxMem= 33554432 cpu: 4.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G)
|
||||
(EG)
|
||||
The electronic state is 4-A1G.
|
||||
Alpha occ. eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
|
||||
Alpha virt. eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
|
||||
Alpha virt. eigenvalues -- 1.94668 1.94668 1.94668 1.94668
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||
Eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
|
||||
1 1 N 1S 0.99764 -0.22253 0.00000 0.00000 0.00000
|
||||
2 2S 0.01354 0.50008 0.00000 0.00000 0.00000
|
||||
3 3S -0.00347 0.57881 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.67768 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.67768
|
||||
6 4PZ 0.00000 0.00000 0.67768 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.46221 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.46221
|
||||
9 5PZ 0.00000 0.00000 0.46221 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
|
||||
Eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
|
||||
1 1 N 1S 0.00000 0.00000 0.00000 -0.06783 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 1.58436 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 -1.54467 0.00000
|
||||
4 4PX 0.00000 0.00000 -0.95687 0.00000 0.00000
|
||||
5 4PY 0.00000 -0.95687 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.95687 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 1.07759 0.00000 0.00000
|
||||
8 5PY 0.00000 1.07759 0.00000 0.00000 0.00000
|
||||
9 5PZ 1.07759 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.99798
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.06348
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 1.94668 1.94668 1.94668 1.94668
|
||||
1 1 N 1S 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 -0.06348
|
||||
11 6D+1 0.00000 1.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 1.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.99798
|
||||
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 1.04481
|
||||
2 2S -0.09778 0.25026
|
||||
3 3S -0.13227 0.28940 0.33504
|
||||
4 4PX 0.00000 0.00000 0.00000 0.45925
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31323 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31323
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.45925
|
||||
7 5PX 0.00000 0.21364
|
||||
8 5PY 0.00000 0.00000 0.21364
|
||||
9 5PZ 0.31323 0.00000 0.00000 0.21364
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 1.04481
|
||||
2 2S -0.09778 0.25026
|
||||
3 3S -0.13227 0.28940 0.33504
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 2.08963
|
||||
2 2S -0.04232 0.50052
|
||||
3 3S -0.04807 0.46029 0.67007
|
||||
4 4PX 0.00000 0.00000 0.00000 0.45925
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.16356 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16356
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.45925
|
||||
7 5PX 0.00000 0.21364
|
||||
8 5PY 0.00000 0.00000 0.21364
|
||||
9 5PZ 0.16356 0.00000 0.00000 0.21364
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 N 1S 1.99923 0.99962 0.99962 0.00000
|
||||
2 2S 0.91848 0.45924 0.45924 0.00000
|
||||
3 3S 1.08228 0.54114 0.54114 0.00000
|
||||
4 4PX 0.62280 0.62280 0.00000 0.62280
|
||||
5 4PY 0.62280 0.62280 0.00000 0.62280
|
||||
6 4PZ 0.62280 0.62280 0.00000 0.62280
|
||||
7 5PX 0.37720 0.37720 0.00000 0.37720
|
||||
8 5PY 0.37720 0.37720 0.00000 0.37720
|
||||
9 5PZ 0.37720 0.37720 0.00000 0.37720
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 N 7.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 N 3.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 N 0.000000 3.000000
|
||||
Sum of Mulliken charges = 0.00000 3.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 N 0.000000 3.000000
|
||||
Electronic spatial extent (au): <R**2>= 11.8610
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -5.3178 YY= -5.3178 ZZ= -5.3178
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -4.3034 YYYY= -4.3034 ZZZZ= -4.3034 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -1.4345 XXZZ= -1.4345 YYZZ= -1.4345
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-1.283379681135D+02 KE= 5.438818335516D+01
|
||||
Symmetry AG KE= 4.877155162659D+01
|
||||
Symmetry B1G KE= 4.656406044131D-61
|
||||
Symmetry B2G KE= 4.300068352712D-61
|
||||
Symmetry B3G KE= 4.018371778675D-61
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 1.872210576190D+00
|
||||
Symmetry B2U KE= 1.872210576190D+00
|
||||
Symmetry B3U KE= 1.872210576190D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -15.670548 22.156698
|
||||
2 (A1G)--O -1.148719 2.229078
|
||||
3 (T1U)--O -0.562370 1.872211
|
||||
4 (T1U)--O -0.562370 1.872211
|
||||
5 (T1U)--O -0.562370 1.872211
|
||||
6 (T1U)--V 0.880431 2.619158
|
||||
7 (T1U)--V 0.880431 2.619158
|
||||
8 (T1U)--V 0.880431 2.619158
|
||||
9 (A1G)--V 0.987567 2.874541
|
||||
10 (EG)--V 1.946683 2.859500
|
||||
11 (T2G)--V 1.946683 2.859500
|
||||
12 (T2G)--V 1.946683 2.859500
|
||||
13 (T2G)--V 1.946683 2.859500
|
||||
14 (EG)--V 1.946683 2.859500
|
||||
Total kinetic energy from orbitals= 6.000481508373D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:44:17 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\N1(4)\LOOS\27-Mar-2019\
|
||||
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
||||
0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.3884142\MP2=-54.463
|
||||
1538\MP3=-54.4772426\PUHF=-54.3884142\PMP2-0=-54.4631538\MP4SDQ=-54.47
|
||||
92493\CCSD=-54.4792991\CCSD(T)=-54.4799439\RMSD=2.593e-11\PG=OH [O(N1)
|
||||
]\\@
|
||||
|
||||
|
||||
SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS,
|
||||
NOT ABSOLUTE ANSWERS
|
||||
|
||||
-- NORMAN COUSINS, 1976
|
||||
Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:44:18 2019.
|
||||
2
G09/Atoms/vdz/small_core/Na.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Na
|
||||
8
G09/Atoms/vdz/small_core/Na.inp
Normal file
8
G09/Atoms/vdz/small_core/Na.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Na
|
||||
|
||||
|
||||
912
G09/Atoms/vdz/small_core/Na.out
Normal file
912
G09/Atoms/vdz/small_core/Na.out
Normal file
@ -0,0 +1,912 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=Na.inp
|
||||
Output=Na.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2308.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2309.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:44:18 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
Na
|
||||
|
||||
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= 23
|
||||
AtmWgt= 22.9897697
|
||||
NucSpn= 3
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 10.4000000
|
||||
NMagM= 2.2175200
|
||||
AtZNuc= 11.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:44:18 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 11 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry Na(2)
|
||||
Framework group OH[O(Na)]
|
||||
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 11 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:44:18 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 10 primitive shells out of 50 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3170000000D+05 0.4576968739D-03
|
||||
0.4755000000D+04 0.3541553722D-02
|
||||
0.1082000000D+04 0.1821428338D-01
|
||||
0.3064000000D+03 0.7147404359D-01
|
||||
0.9953000000D+02 0.2117356273D+00
|
||||
0.3542000000D+02 0.4147602122D+00
|
||||
0.1330000000D+02 0.3709987233D+00
|
||||
0.4392000000D+01 0.6338688302D-01
|
||||
0.5889000000D+00 0.6939680803D-02
|
||||
Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1082000000D+04 -0.4526150790D-04
|
||||
0.3064000000D+03 -0.5966383369D-03
|
||||
0.9953000000D+02 -0.5970014817D-02
|
||||
0.3542000000D+02 -0.3483655995D-01
|
||||
0.1330000000D+02 -0.9981709905D-01
|
||||
0.4392000000D+01 0.9835167592D-01
|
||||
0.1676000000D+01 0.5860734427D+00
|
||||
0.5889000000D+00 0.4323455809D+00
|
||||
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1082000000D+04 0.1131296858D-04
|
||||
0.3064000000D+03 -0.4558907345D-04
|
||||
0.3542000000D+02 -0.1922093388D-02
|
||||
0.1330000000D+02 -0.1365091354D-02
|
||||
0.4392000000D+01 -0.4329042791D-02
|
||||
0.1676000000D+01 0.1538630902D-01
|
||||
0.5889000000D+00 -0.1890802127D+00
|
||||
0.5640000000D-01 0.1064412228D+01
|
||||
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2307000000D-01 0.1000000000D+01
|
||||
Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1381000000D+03 0.5803313987D-02
|
||||
0.3224000000D+02 0.4162329754D-01
|
||||
0.9985000000D+01 0.1630754189D+00
|
||||
0.3484000000D+01 0.3598154996D+00
|
||||
0.1231000000D+01 0.4506550210D+00
|
||||
0.4177000000D+00 0.2276666773D+00
|
||||
Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3224000000D+02 0.2244409400D-03
|
||||
0.9985000000D+01 -0.1037541740D-02
|
||||
0.3484000000D+01 0.1672012306D-02
|
||||
0.1231000000D+01 -0.1614034108D-01
|
||||
0.4177000000D+00 0.1370817258D-01
|
||||
0.6513000000D-01 0.9966411495D+00
|
||||
Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2053000000D-01 0.1000000000D+01
|
||||
Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9730000000D-01 0.1000000000D+01
|
||||
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 6 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||
18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
|
||||
6 alpha electrons 5 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 Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 18 RedAO= T EigKep= 3.46D-01 NBF= 6 1 1 1 0 3 3 3
|
||||
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||||
Leave Link 302 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -161.623665963404
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||||
(T2G) (T2G) (EG) (EG)
|
||||
The electronic state of the initial guess is 2-A1G.
|
||||
Leave Link 401 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||||
LenX= 33527168 LenY= 33526286
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -161.849538018426
|
||||
DIIS: error= 1.20D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02
|
||||
ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03
|
||||
IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.092 Goal= None Shift= 0.000
|
||||
GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||||
Damping current iteration by 2.50D-01
|
||||
RMSDP=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T
|
||||
DIIS: error= 8.98D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03
|
||||
ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03
|
||||
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02
|
||||
Coeff-Com: -0.319D+01 0.419D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.291D+01 0.391D+01
|
||||
Gap= 0.081 Goal= None Shift= 0.000
|
||||
RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F
|
||||
DIIS: error= 3.30D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04
|
||||
ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03
|
||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
|
||||
Coeff-Com: -0.171D+00 0.192D+00 0.979D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.171D+00 0.192D+00 0.979D+00
|
||||
Gap= 0.081 Goal= None Shift= 0.000
|
||||
RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F
|
||||
DIIS: error= 2.84D-05 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05
|
||||
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
|
||||
Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
|
||||
Gap= 0.081 Goal= None Shift= 0.000
|
||||
RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F
|
||||
DIIS: error= 4.40D-06 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06
|
||||
ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
|
||||
Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
|
||||
Gap= 0.081 Goal= None Shift= 0.000
|
||||
RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F
|
||||
DIIS: error= 4.29D-07 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07
|
||||
ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
|
||||
Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
|
||||
Gap= 0.081 Goal= None Shift= 0.000
|
||||
RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F
|
||||
DIIS: error= 1.69D-08 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08
|
||||
ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
|
||||
Coeff-Com: 0.103D+01
|
||||
Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
|
||||
Coeff: 0.103D+01
|
||||
Gap= 0.081 Goal= None Shift= 0.000
|
||||
RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09
|
||||
|
||||
SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles
|
||||
NFock= 7 Conv=0.76D-08 -V/T= 2.0001
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 1.45D-05
|
||||
Largest core mixing into a valence orbital is 1.38D-05
|
||||
Largest valence mixing into a core orbital is 1.43D-05
|
||||
Largest core mixing into a valence orbital is 1.37D-05
|
||||
Range of M.O.s used for correlation: 2 18
|
||||
NBasis= 18 NAE= 6 NBE= 5 NFC= 1 NFV= 0
|
||||
NROrb= 17 NOA= 5 NOB= 4 NVA= 12 NVB= 13
|
||||
Singles contribution to E2= -0.2429830295D-04
|
||||
Leave Link 801 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 5 LenV= 33373702
|
||||
LASXX= 1195 LTotXX= 1195 LenRXX= 1195
|
||||
LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150
|
||||
NonZer= 18190 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 738241
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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= 2 MOrb= 4 LenV= 33373702
|
||||
LASXX= 1015 LTotXX= 1015 LenRXX= 12920
|
||||
LTotAB= 684 MaxLAS= 12920 LenRXY= 684
|
||||
NonZer= 14552 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 734500
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 4.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.7819316810D-04 E2= -0.2018526965D-03
|
||||
alpha-beta T2 = 0.2564168088D-03 E2= -0.7809015746D-03
|
||||
beta-beta T2 = 0.3748986968D-04 E2= -0.1368882548D-03
|
||||
ANorm= 0.1000193392D+01
|
||||
E2 = -0.1143940829D-02 EUMP2 = -0.16185417058309D+03
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.16185302664D+03 E(PMP2)= -0.16185417058D+03
|
||||
Leave Link 804 at Wed Mar 27 12:44:21 2019, MaxMem= 33554432 cpu: 0.4
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 1 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=838500.
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
MP4(R+Q)= -0.22993558D-04
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 2.2264678D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0011439813
|
||||
E3= 0.23078948D-04 EROMP3= -0.16185414750D+03
|
||||
E4(SDQ)= -0.39309621D-04 ROMP4(SDQ)= -0.16185418681D+03
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.11439813E-02 E(Corr)= -161.85417062
|
||||
NORM(A)= 0.10001934D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 1.3498758D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0011438685
|
||||
DE(Corr)= -0.11204559E-02 E(CORR)= -161.85414710 Delta= 2.35D-05
|
||||
NORM(A)= 0.10001934D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 1.3430566D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0011452165
|
||||
DE(Corr)= -0.11206445E-02 E(CORR)= -161.85414729 Delta=-1.89D-07
|
||||
NORM(A)= 0.10001948D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 1.2611261D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0011350448
|
||||
DE(Corr)= -0.11232385E-02 E(CORR)= -161.85414988 Delta=-2.59D-06
|
||||
NORM(A)= 0.10001861D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 1.9669977D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0011619586
|
||||
DE(Corr)= -0.11010833E-02 E(CORR)= -161.85412773 Delta= 2.22D-05
|
||||
NORM(A)= 0.10002261D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 5.9506363D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0011629329
|
||||
DE(Corr)= -0.11610152E-02 E(CORR)= -161.85418766 Delta=-5.99D-05
|
||||
NORM(A)= 0.10002283D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 5.7469569D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0011629139
|
||||
DE(Corr)= -0.11629049E-02 E(CORR)= -161.85418955 Delta=-1.89D-06
|
||||
NORM(A)= 0.10002283D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||||
NAB= 20 NAA= 10 NBB= 6.
|
||||
Norm of the A-vectors is 1.4270737D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0011629118
|
||||
DE(Corr)= -0.11629122E-02 E(CORR)= -161.85418955 Delta=-7.29D-09
|
||||
NORM(A)= 0.10002283D+01
|
||||
CI/CC converged in 8 iterations to DelEn=-7.29D-09 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 3.62D-03
|
||||
Time for triples= 3.46 seconds.
|
||||
T4(CCSD)= -0.23682368D-04
|
||||
T5(CCSD)= 0.61524624D-06
|
||||
CCSD(T)= -0.16185421262D+03
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:44:34 2019, MaxMem= 33554432 cpu: 7.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||
(T2G) (T2G) (T2G) (EG)
|
||||
The electronic state is 2-A1G.
|
||||
Alpha occ. eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928
|
||||
Alpha occ. eigenvalues -- -0.18207
|
||||
Alpha virt. eigenvalues -- 0.02371 0.02371 0.02371 0.10557 0.14607
|
||||
Alpha virt. eigenvalues -- 0.14607 0.14607 0.26573 0.26573 0.26573
|
||||
Alpha virt. eigenvalues -- 0.26573 0.26573
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||
Eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928
|
||||
1 1 Na 1S 1.00258 -0.24523 0.00000 0.00000 0.00000
|
||||
2 2S -0.01065 1.03098 0.00000 0.00000 0.00000
|
||||
3 3S -0.00041 0.01225 0.00000 0.00000 0.00000
|
||||
4 4S 0.00024 -0.00568 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99881
|
||||
6 5PY 0.00000 0.00000 0.99881 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.99881 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00813
|
||||
9 6PY 0.00000 0.00000 0.00813 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00813 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197
|
||||
12 7PY 0.00000 0.00000 -0.00197 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 -0.00197 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||||
Eigenvalues -- -0.18207 0.02371 0.02371 0.02371 0.10557
|
||||
1 1 Na 1S 0.03691 0.00000 0.00000 0.00000 -0.03455
|
||||
2 2S -0.19122 0.00000 0.00000 0.00000 -0.00100
|
||||
3 3S 0.61663 0.00000 0.00000 0.00000 -1.99628
|
||||
4 4S 0.43078 0.00000 0.00000 0.00000 2.04434
|
||||
5 5PX 0.00000 0.00000 0.00000 -0.05293 0.00000
|
||||
6 5PY 0.00000 -0.05293 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 -0.05293 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.03610 0.00000
|
||||
9 6PY 0.00000 0.03610 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.03610 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.97658 0.00000
|
||||
12 7PY 0.00000 0.97658 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.97658 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
||||
Eigenvalues -- 0.14607 0.14607 0.14607 0.26573 0.26573
|
||||
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 -0.17546 0.00000 0.00000
|
||||
6 5PY -0.17546 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 -0.17546 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 1.36992 0.00000 0.00000
|
||||
9 6PY 1.36992 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 1.36992 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 -0.93977 0.00000 0.00000
|
||||
12 7PY -0.93977 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 -0.93977 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.99837 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.05703 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
(T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 0.26573 0.26573 0.26573
|
||||
1 1 Na 1S 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 -0.05703
|
||||
15 8D+1 0.00000 0.00000 0.00000
|
||||
16 8D-1 1.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.99837
|
||||
18 8D-2 0.00000 1.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Na 1S 1.06667
|
||||
2 2S -0.27056 1.09960
|
||||
3 3S 0.01934 -0.10528 0.38038
|
||||
4 4S 0.01753 -0.08823 0.26556 0.18560
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00812
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.99762
|
||||
7 5PZ 0.00000 0.99762
|
||||
8 6PX 0.00000 0.00000 0.00007
|
||||
9 6PY 0.00812 0.00000 0.00000 0.00007
|
||||
10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007
|
||||
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||||
12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000
|
||||
13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Na 1S 1.06531
|
||||
2 2S -0.26351 1.06304
|
||||
3 3S -0.00342 0.01264 0.00015
|
||||
4 4S 0.00163 -0.00586 -0.00007 0.00003
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00812
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.99762
|
||||
7 5PZ 0.00000 0.99762
|
||||
8 6PX 0.00000 0.00000 0.00007
|
||||
9 6PY 0.00812 0.00000 0.00000 0.00007
|
||||
10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007
|
||||
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||||
12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000
|
||||
13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Na 1S 2.13199
|
||||
2 2S -0.13243 2.16264
|
||||
3 3S 0.00005 -0.01545 0.38053
|
||||
4 4S 0.00038 -0.01594 0.23300 0.18563
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99523
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00251
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00018
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 1.99523
|
||||
7 5PZ 0.00000 1.99523
|
||||
8 6PX 0.00000 0.00000 0.00013
|
||||
9 6PY 0.00251 0.00000 0.00000 0.00013
|
||||
10 6PZ 0.00000 0.00251 0.00000 0.00000 0.00013
|
||||
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||||
12 7PY -0.00018 0.00000 0.00000 -0.00002 0.00000
|
||||
13 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00002
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00001
|
||||
12 7PY 0.00000 0.00001
|
||||
13 7PZ 0.00000 0.00000 0.00001
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Na 1S 1.99999 1.00000 0.99999 0.00000
|
||||
2 2S 1.99881 1.00000 0.99881 0.00119
|
||||
3 3S 0.59813 0.59594 0.00219 0.59376
|
||||
4 4S 0.40307 0.40406 -0.00099 0.40505
|
||||
5 5PX 1.99757 0.99878 0.99878 0.00000
|
||||
6 5PY 1.99757 0.99878 0.99878 0.00000
|
||||
7 5PZ 1.99757 0.99878 0.99878 0.00000
|
||||
8 6PX 0.00262 0.00131 0.00131 0.00000
|
||||
9 6PY 0.00262 0.00131 0.00131 0.00000
|
||||
10 6PZ 0.00262 0.00131 0.00131 0.00000
|
||||
11 7PX -0.00019 -0.00009 -0.00009 0.00000
|
||||
12 7PY -0.00019 -0.00009 -0.00009 0.00000
|
||||
13 7PZ -0.00019 -0.00009 -0.00009 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 Na 11.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 Na 1.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Na 0.000000 1.000000
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Na 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 27.1375
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -12.1670 YY= -12.1670 ZZ= -12.1670
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -56.8648 YYYY= -56.8648 ZZZZ= -56.8648 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -18.9549 XXZZ= -18.9549 YYZZ= -18.9549
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-3.897121855354D+02 KE= 1.618442173908D+02
|
||||
Symmetry AG KE= 1.265016527991D+02
|
||||
Symmetry B1G KE= 2.336492334384D-61
|
||||
Symmetry B2G KE= 2.531264198665D-61
|
||||
Symmetry B3G KE= 2.527005677590D-61
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 1.178085486389D+01
|
||||
Symmetry B2U KE= 1.178085486389D+01
|
||||
Symmetry B3U KE= 1.178085486389D+01
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -40.479593 56.271940
|
||||
2 (A1G)--O -2.800515 6.843948
|
||||
3 (T1U)--O -1.519281 5.890427
|
||||
4 (T1U)--O -1.519281 5.890427
|
||||
5 (T1U)--O -1.519281 5.890427
|
||||
6 (A1G)--O -0.182072 0.269877
|
||||
7 (T1U)--V 0.023711 0.068896
|
||||
8 (T1U)--V 0.023711 0.068896
|
||||
9 (T1U)--V 0.023711 0.068896
|
||||
10 (A1G)--V 0.105569 0.230090
|
||||
11 (T1U)--V 0.146065 0.394625
|
||||
12 (T1U)--V 0.146065 0.394625
|
||||
13 (T1U)--V 0.146065 0.394625
|
||||
14 (EG)--V 0.265731 0.340550
|
||||
15 (T2G)--V 0.265731 0.340550
|
||||
16 (T2G)--V 0.265731 0.340550
|
||||
17 (T2G)--V 0.265731 0.340550
|
||||
18 (EG)--V 0.265731 0.340550
|
||||
Total kinetic energy from orbitals= 1.621140940674D+02
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Na(23) 0.51728 611.95372 218.36030 204.12579
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:44:35 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na1(2)\LOOS\27-Mar-2019
|
||||
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
|
||||
\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530266\MP2=-161
|
||||
.8541706\MP3=-161.8541475\PUHF=-161.8530266\PMP2-0=-161.8541706\MP4SDQ
|
||||
=-161.8541868\CCSD=-161.8541896\CCSD(T)=-161.8542126\RMSD=7.616e-09\PG
|
||||
=OH [O(Na1)]\\@
|
||||
|
||||
|
||||
THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS,
|
||||
AND HAVE NOT LOVE,
|
||||
I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL.
|
||||
AND THOUGH I HAVE THE GIFT OF PROPHECY,
|
||||
AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE.
|
||||
AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS,
|
||||
AND HAVE NOT LOVE, I AM NOTHING.
|
||||
AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR,
|
||||
AND THOUGH I GIVE MY BODY TO BE BURNED,
|
||||
AND HAVE NOT LOVE IT PROFITETH ME NOTHING.
|
||||
LOVE SUFFERETH LONG, AND IS KIND,
|
||||
LOVE ENVIETH NOT,
|
||||
LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP,
|
||||
DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN,
|
||||
IS NOT EASILY PROVOKED, THINKETH NO EVIL,
|
||||
REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH,
|
||||
BEARETH ALL THINGS, BELIEVETH ALL THINGS,
|
||||
HOPETH ALL THINGS, ENDURETH ALL THINGS.
|
||||
LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL,
|
||||
WHETHER THERE BE TONGUES, THEY SHALL CEASE,
|
||||
WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY.
|
||||
FOR WE KNOW IN PART, AND WE PROPHESY IN PART.
|
||||
BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART
|
||||
SHALL BE DONE AWAY.
|
||||
WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD,
|
||||
I THOUGHT AS A CHILD.
|
||||
BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS.
|
||||
FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE.
|
||||
NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN.
|
||||
AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE.
|
||||
BUT THE GREATEST OF THESE IS LOVE.
|
||||
|
||||
I CORINTHIANS 13
|
||||
Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:44:35 2019.
|
||||
2
G09/Atoms/vdz/small_core/O.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
O
|
||||
8
G09/Atoms/vdz/small_core/O.inp
Normal file
8
G09/Atoms/vdz/small_core/O.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
|
||||
|
||||
790
G09/Atoms/vdz/small_core/O.out
Normal file
790
G09/Atoms/vdz/small_core/O.out
Normal file
@ -0,0 +1,790 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=O.inp
|
||||
Output=O.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2310.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2311.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:44:35 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 3
|
||||
O
|
||||
|
||||
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= 16
|
||||
AtmWgt= 15.9949146
|
||||
NucSpn= 0
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 0.0000000
|
||||
AtZNuc= 8.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:44:35 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 8 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry O(3)
|
||||
Framework group OH[O(O)]
|
||||
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 8 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:44:35 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 2 primitive shells out of 22 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1172000000D+05 0.7118644339D-03
|
||||
0.1759000000D+04 0.5485201992D-02
|
||||
0.4008000000D+03 0.2790992963D-01
|
||||
0.1137000000D+03 0.1051332075D+00
|
||||
0.3703000000D+02 0.2840024898D+00
|
||||
0.1327000000D+02 0.4516739459D+00
|
||||
0.5025000000D+01 0.2732081255D+00
|
||||
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1172000000D+05 0.7690300460D-05
|
||||
0.4008000000D+03 0.3134845790D-03
|
||||
0.1137000000D+03 -0.2966148530D-02
|
||||
0.3703000000D+02 -0.1087535430D-01
|
||||
0.1327000000D+02 -0.1207538168D+00
|
||||
0.5025000000D+01 -0.1062752639D+00
|
||||
0.1013000000D+01 0.1095975478D+01
|
||||
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3023000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1770000000D+02 0.6267916628D-01
|
||||
0.3854000000D+01 0.3335365659D+00
|
||||
0.1046000000D+01 0.7412396416D+00
|
||||
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2753000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1185000000D+01 0.1000000000D+01
|
||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||
5 alpha electrons 3 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 Wed Mar 27 12:44:36 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2
|
||||
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||
Leave Link 302 at Wed Mar 27 12:44:36 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:44:36 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -74.5907787606431
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||
(T2G)
|
||||
Leave Link 401 at Wed Mar 27 12:44:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||
LenX= 33530566 LenY= 33529684
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.7829191244388
|
||||
DIIS: error= 6.44D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02
|
||||
ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
|
||||
IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 1.302 Goal= None Shift= 0.000
|
||||
GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F
|
||||
DIIS: error= 9.24D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03
|
||||
ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02
|
||||
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
|
||||
Coeff-Com: 0.831D-01 0.917D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.755D-01 0.925D+00
|
||||
Gap= 1.294 Goal= None Shift= 0.000
|
||||
RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F
|
||||
DIIS: error= 2.94D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03
|
||||
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04
|
||||
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
|
||||
Coeff-Com: -0.191D-01 0.219D+00 0.801D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.186D-01 0.212D+00 0.806D+00
|
||||
Gap= 1.296 Goal= None Shift= 0.000
|
||||
RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F
|
||||
DIIS: error= 4.66D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04
|
||||
ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05
|
||||
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
|
||||
Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01
|
||||
Gap= 1.295 Goal= None Shift= 0.000
|
||||
RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F
|
||||
DIIS: error= 2.57D-06 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06
|
||||
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
|
||||
Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
|
||||
Gap= 1.295 Goal= None Shift= 0.000
|
||||
RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F
|
||||
DIIS: error= 1.85D-07 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07
|
||||
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
|
||||
Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
|
||||
Gap= 1.295 Goal= None Shift= 0.000
|
||||
RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 1.39D-08 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08
|
||||
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
|
||||
Coeff-Com: 0.105D+01
|
||||
Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
|
||||
Coeff: 0.105D+01
|
||||
Gap= 1.295 Goal= None Shift= 0.000
|
||||
RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles
|
||||
NFock= 7 Conv=0.26D-08 -V/T= 1.9999
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 2.0000, after 2.0000
|
||||
Leave Link 502 at Wed Mar 27 12:44:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
Range of M.O.s used for correlation: 1 14
|
||||
NBasis= 14 NAE= 5 NBE= 3 NFC= 0 NFV= 0
|
||||
NROrb= 14 NOA= 5 NOB= 3 NVA= 9 NVB= 11
|
||||
Singles contribution to E2= -0.3409036764D-02
|
||||
Leave Link 801 at Wed Mar 27 12:44:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 5 LenV= 33387429
|
||||
LASXX= 610 LTotXX= 610 LenRXX= 610
|
||||
LTotAB= 951 MaxLAS= 8400 LenRXY= 8400
|
||||
NonZer= 9870 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 729906
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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= 2 MOrb= 3 LenV= 33387429
|
||||
LASXX= 430 LTotXX= 430 LenRXX= 5040
|
||||
LTotAB= 270 MaxLAS= 5040 LenRXY= 270
|
||||
NonZer= 5922 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 726206
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 3.
|
||||
(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 = 0.4949764321D-02 E2= -0.2336228707D-01
|
||||
alpha-beta T2 = 0.1658592743D-01 E2= -0.7825719286D-01
|
||||
beta-beta T2 = 0.7155770713D-03 E2= -0.3394311923D-02
|
||||
ANorm= 0.1011561590D+01
|
||||
E2 = -0.1084228286D+00 EUMP2 = -0.74895935903251D+02
|
||||
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||
E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74895935903D+02
|
||||
Leave Link 804 at Wed Mar 27 12:44:38 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
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=828711.
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
MP4(R+Q)= 0.14335389D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 5.7936553D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1073849361
|
||||
E3= -0.13274162D-01 EROMP3= -0.74909210065D+02
|
||||
E4(SDQ)= -0.13325705D-02 ROMP4(SDQ)= -0.74910542636D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.10737398 E(Corr)= -74.894887057
|
||||
NORM(A)= 0.10113195D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
Norm of the A-vectors is 7.5831594D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1082699319
|
||||
DE(Corr)= -0.12048603 E(CORR)= -74.907999109 Delta=-1.31D-02
|
||||
NORM(A)= 0.10115134D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
Norm of the A-vectors is 7.1824022D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1185442132
|
||||
DE(Corr)= -0.12062600 E(CORR)= -74.908139071 Delta=-1.40D-04
|
||||
NORM(A)= 0.10140349D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
Norm of the A-vectors is 2.3298241D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1220561322
|
||||
DE(Corr)= -0.12240145 E(CORR)= -74.909914521 Delta=-1.78D-03
|
||||
NORM(A)= 0.10150289D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
Norm of the A-vectors is 6.0219316D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1235870833
|
||||
DE(Corr)= -0.12303321 E(CORR)= -74.910546289 Delta=-6.32D-04
|
||||
NORM(A)= 0.10154794D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
Norm of the A-vectors is 1.6263586D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1232411139
|
||||
DE(Corr)= -0.12330201 E(CORR)= -74.910815087 Delta=-2.69D-04
|
||||
NORM(A)= 0.10153784D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
Norm of the A-vectors is 2.9954870D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1232433227
|
||||
DE(Corr)= -0.12324261 E(CORR)= -74.910755683 Delta= 5.94D-05
|
||||
NORM(A)= 0.10153790D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
Norm of the A-vectors is 5.9226942D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1232430110
|
||||
DE(Corr)= -0.12324305 E(CORR)= -74.910756125 Delta=-4.41D-07
|
||||
NORM(A)= 0.10153788D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 15 NAA= 10 NBB= 3.
|
||||
Norm of the A-vectors is 1.1077840D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1232429975
|
||||
DE(Corr)= -0.12324300 E(CORR)= -74.910756075 Delta= 4.95D-08
|
||||
NORM(A)= 0.10153788D+01
|
||||
CI/CC converged in 9 iterations to DelEn= 4.95D-08 Conv= 1.00D-07 ErrA1= 1.11D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 5.43D-02
|
||||
Time for triples= 3.83 seconds.
|
||||
T4(CCSD)= -0.79802565D-03
|
||||
T5(CCSD)= 0.90646213D-05
|
||||
CCSD(T)= -0.74911545036D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:44:53 2019, MaxMem= 33554432 cpu: 9.7
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
||||
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
|
||||
Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
|
||||
Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O O O O
|
||||
Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
|
||||
1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000
|
||||
2 2S 0.01378 0.50848 0.00000 0.00000 0.00000
|
||||
3 3S -0.00296 0.57285 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289
|
||||
5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145
|
||||
8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000
|
||||
10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V (A1G)--V (EG)--V
|
||||
Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
|
||||
1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 1.57311 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000
|
||||
4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000
|
||||
6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000
|
||||
9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 2.76919 2.83316 2.83316 2.85441
|
||||
1 1 O 1S 0.00000 0.00000 0.00000 0.00029
|
||||
2 2S 0.00000 0.00000 0.00000 -0.00530
|
||||
3 3S 0.00000 0.00000 0.00000 0.00677
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.50000
|
||||
11 6D+1 1.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 1.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.86602
|
||||
14 6D-2 0.00000 0.00000 1.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 O 1S 1.04748
|
||||
2 2S -0.10301 0.25874
|
||||
3 3S -0.13448 0.29124 0.32816
|
||||
4 4PX 0.00000 0.00000 0.00000 0.49405
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.49405
|
||||
7 5PX 0.00000 0.19487
|
||||
8 5PY 0.00000 0.00000 0.22929
|
||||
9 5PZ 0.31029 0.00000 0.00000 0.19487
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 O 1S 1.04748
|
||||
2 2S -0.10301 0.25874
|
||||
3 3S -0.13448 0.29124 0.32816
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.22929
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 O 1S 2.09496
|
||||
2 2S -0.04639 0.51747
|
||||
3 3S -0.04944 0.46145 0.65632
|
||||
4 4PX 0.00000 0.00000 0.00000 0.49405
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.49405
|
||||
7 5PX 0.00000 0.19487
|
||||
8 5PY 0.00000 0.00000 0.45858
|
||||
9 5PZ 0.15554 0.00000 0.00000 0.19487
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 O 1S 1.99913 0.99957 0.99957 0.00000
|
||||
2 2S 0.93253 0.46627 0.46627 0.00000
|
||||
3 3S 1.06833 0.53416 0.53416 0.00000
|
||||
4 4PX 0.64959 0.64959 0.00000 0.64959
|
||||
5 4PY 1.21973 0.60987 0.60987 0.00000
|
||||
6 4PZ 0.64959 0.64959 0.00000 0.64959
|
||||
7 5PX 0.35041 0.35041 0.00000 0.35041
|
||||
8 5PY 0.78027 0.39013 0.39013 0.00000
|
||||
9 5PZ 0.35041 0.35041 0.00000 0.35041
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 O 8.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 O 2.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 O 0.000000 2.000000
|
||||
Sum of Mulliken charges = 0.00000 2.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 O 0.000000 2.000000
|
||||
Electronic spatial extent (au): <R**2>= 10.8967
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -4.5041 YY= -5.6483 ZZ= -4.5041
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.3814 YY= -0.7628 ZZ= 0.3814
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01
|
||||
Symmetry AG KE= 6.464131927986D+01
|
||||
Symmetry B1G KE= 1.081951124988D-37
|
||||
Symmetry B2G KE=-9.950995787064D-54
|
||||
Symmetry B3G KE= 1.081951124988D-37
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 2.617188198384D+00
|
||||
Symmetry B2U KE= 4.915907530271D+00
|
||||
Symmetry B3U KE= 2.617188198384D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -20.701163 29.225175
|
||||
2 (A1G)--O -1.397942 3.095484
|
||||
3 O -0.690871 2.457954
|
||||
4 O -0.690871 2.617188
|
||||
5 O -0.597451 2.617188
|
||||
6 V 1.067888 3.330893
|
||||
7 V 1.067888 3.330893
|
||||
8 V 1.130644 3.490127
|
||||
9 (A1G)--V 1.328560 3.953355
|
||||
10 (EG)--V 2.769190 4.147500
|
||||
11 (T2G)--V 2.769190 4.147500
|
||||
12 (T2G)--V 2.833163 4.147500
|
||||
13 (T2G)--V 2.833163 4.147500
|
||||
14 (EG)--V 2.854412 4.147474
|
||||
Total kinetic energy from orbitals= 8.002597960367D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 1.956213 -3.912426 1.956213
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000
|
||||
1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000
|
||||
Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:44:53 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\O1(3)\LOOS\27-Mar-2019\
|
||||
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
||||
0,3\O\\Version=ES64L-G09RevD.01\HF=-74.7875131\MP2=-74.8959359\MP3=-74
|
||||
.9092101\PUHF=-74.7875131\PMP2-0=-74.8959359\MP4SDQ=-74.9105426\CCSD=-
|
||||
74.9107561\CCSD(T)=-74.911545\RMSD=2.567e-09\PG=OH [O(O1)]\\@
|
||||
|
||||
|
||||
POCKETA-POCKETA
|
||||
BARON VON RICHTOFEN
|
||||
SLAUGHTERED THE ALLIES WITH
|
||||
HARDLY A CARE.
|
||||
KILLED EIGHTY-ONE WITH HIS
|
||||
BLOOD-COLORED TRIPLANE, THEN
|
||||
UN-AEROBATICALLY
|
||||
PLUNGED FROM THE AIR.
|
||||
-- TONY HOFFMAN
|
||||
Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:44:53 2019.
|
||||
2
G09/Atoms/vdz/small_core/P.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,4
|
||||
P
|
||||
8
G09/Atoms/vdz/small_core/P.inp
Normal file
8
G09/Atoms/vdz/small_core/P.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
P
|
||||
|
||||
|
||||
885
G09/Atoms/vdz/small_core/P.out
Normal file
885
G09/Atoms/vdz/small_core/P.out
Normal file
@ -0,0 +1,885 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=P.inp
|
||||
Output=P.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2314.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2315.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:44:54 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 4
|
||||
P
|
||||
|
||||
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= 31
|
||||
AtmWgt= 30.9737634
|
||||
NucSpn= 1
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 1.1316000
|
||||
AtZNuc= 15.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 15 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry P(4)
|
||||
Framework group OH[O(P)]
|
||||
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 15 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 10 primitive shells out of 50 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9484000000D+05 0.2552359878D-03
|
||||
0.1422000000D+05 0.1979823882D-02
|
||||
0.3236000000D+04 0.1026485203D-01
|
||||
0.9171000000D+03 0.4143747364D-01
|
||||
0.2995000000D+03 0.1318300687D+00
|
||||
0.1081000000D+03 0.3082722231D+00
|
||||
0.4218000000D+02 0.4198812898D+00
|
||||
0.1728000000D+02 0.2224305272D+00
|
||||
0.4858000000D+01 0.1841567602D-01
|
||||
Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3236000000D+04 -0.5968380732D-04
|
||||
0.9171000000D+03 -0.1893137803D-03
|
||||
0.2995000000D+03 -0.3531267320D-02
|
||||
0.1081000000D+03 -0.1578691497D-01
|
||||
0.4218000000D+02 -0.8178538072D-01
|
||||
0.1728000000D+02 -0.5315517357D-01
|
||||
0.4858000000D+01 0.5091508541D+00
|
||||
0.1818000000D+01 0.5935962500D+00
|
||||
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3236000000D+04 -0.4939578343D-05
|
||||
0.9171000000D+03 0.1847442598D-04
|
||||
0.1081000000D+03 0.1007488212D-02
|
||||
0.4218000000D+02 0.3104108700D-02
|
||||
0.1728000000D+02 0.7609426376D-02
|
||||
0.4858000000D+01 -0.9223370252D-01
|
||||
0.1818000000D+01 -0.3856048195D+00
|
||||
0.3372000000D+00 0.1196823700D+01
|
||||
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1232000000D+00 0.1000000000D+01
|
||||
Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3705000000D+03 0.3971948121D-02
|
||||
0.8733000000D+02 0.3040942277D-01
|
||||
0.2759000000D+02 0.1303107929D+00
|
||||
0.1000000000D+02 0.3294093415D+00
|
||||
0.3825000000D+01 0.4602762565D+00
|
||||
0.1494000000D+01 0.2528480381D+00
|
||||
Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8733000000D+02 0.4203417805D-03
|
||||
0.2759000000D+02 -0.2170318972D-02
|
||||
0.1000000000D+02 0.4277732466D-04
|
||||
0.3825000000D+01 -0.4223986262D-01
|
||||
0.1494000000D+01 0.9232244981D-01
|
||||
0.3921000000D+00 0.9549145721D+00
|
||||
Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1186000000D+00 0.1000000000D+01
|
||||
Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3730000000D+00 0.1000000000D+01
|
||||
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 6 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||
18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
|
||||
9 alpha electrons 6 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 Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 18 RedAO= T EigKep= 3.99D-01 NBF= 6 1 1 1 0 3 3 3
|
||||
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||||
Leave Link 302 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -340.208137006352
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||
(T1U)
|
||||
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
|
||||
(T2G)
|
||||
The electronic state of the initial guess is 4-A1G.
|
||||
Leave Link 401 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||||
LenX= 33527168 LenY= 33526286
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -340.701547148691
|
||||
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -340.701547148691 IErMin= 1 ErrMin= 4.77D-02
|
||||
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
|
||||
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.606 Goal= None Shift= 0.000
|
||||
GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=5.01D-03 MaxDP=3.17D-02 OVMax= 0.00D+00
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -340.708877670215 Delta-E= -0.007330521525 Rises=F Damp=F
|
||||
DIIS: error= 3.34D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -340.708877670215 IErMin= 2 ErrMin= 3.34D-03
|
||||
ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.12D-02
|
||||
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02
|
||||
Coeff-Com: 0.215D-01 0.978D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.208D-01 0.979D+00
|
||||
Gap= 0.609 Goal= None Shift= 0.000
|
||||
RMSDP=1.28D-03 MaxDP=1.24D-02 DE=-7.33D-03 OVMax= 0.00D+00
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -340.709007886145 Delta-E= -0.000130215929 Rises=F Damp=F
|
||||
DIIS: error= 5.27D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -340.709007886145 IErMin= 3 ErrMin= 5.27D-04
|
||||
ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.02D-04
|
||||
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
|
||||
Coeff-Com: -0.575D-02 0.125D+00 0.880D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.572D-02 0.125D+00 0.881D+00
|
||||
Gap= 0.610 Goal= None Shift= 0.000
|
||||
RMSDP=2.15D-04 MaxDP=2.08D-03 DE=-1.30D-04 OVMax= 0.00D+00
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -340.709013836222 Delta-E= -0.000005950077 Rises=F Damp=F
|
||||
DIIS: error= 1.06D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -340.709013836222 IErMin= 4 ErrMin= 1.06D-04
|
||||
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 5.40D-06
|
||||
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
|
||||
Coeff-Com: 0.756D-03-0.369D-01-0.154D+00 0.119D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.755D-03-0.368D-01-0.154D+00 0.119D+01
|
||||
Gap= 0.610 Goal= None Shift= 0.000
|
||||
RMSDP=4.69D-05 MaxDP=5.57D-04 DE=-5.95D-06 OVMax= 0.00D+00
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -340.709013983644 Delta-E= -0.000000147422 Rises=F Damp=F
|
||||
DIIS: error= 2.35D-06 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -340.709013983644 IErMin= 5 ErrMin= 2.35D-06
|
||||
ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 6.96D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
|
||||
Coeff: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
|
||||
Gap= 0.610 Goal= None Shift= 0.000
|
||||
RMSDP=1.33D-06 MaxDP=1.34D-05 DE=-1.47D-07 OVMax= 0.00D+00
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -340.709013983764 Delta-E= -0.000000000120 Rises=F Damp=F
|
||||
DIIS: error= 2.62D-08 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -340.709013983764 IErMin= 6 ErrMin= 2.62D-08
|
||||
ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 8.05D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
|
||||
Coeff: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
|
||||
Gap= 0.610 Goal= None Shift= 0.000
|
||||
RMSDP=6.70D-09 MaxDP=7.96D-08 DE=-1.20D-10 OVMax= 0.00D+00
|
||||
|
||||
SCF Done: E(ROHF) = -340.709013984 A.U. after 6 cycles
|
||||
NFock= 6 Conv=0.67D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 3.407085665742D+02 PE=-8.122314714796D+02 EE= 1.308138909217D+02
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 3.7500, after 3.7500
|
||||
Leave Link 502 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 6.11D-06
|
||||
Largest core mixing into a valence orbital is 4.90D-06
|
||||
Largest valence mixing into a core orbital is 6.91D-06
|
||||
Largest core mixing into a valence orbital is 5.56D-06
|
||||
Range of M.O.s used for correlation: 2 18
|
||||
NBasis= 18 NAE= 9 NBE= 6 NFC= 1 NFV= 0
|
||||
NROrb= 17 NOA= 8 NOB= 5 NVA= 9 NVB= 12
|
||||
Singles contribution to E2= -0.2451096325D-04
|
||||
Leave Link 801 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 8 LenV= 33373717
|
||||
LASXX= 1510 LTotXX= 1510 LenRXX= 1510
|
||||
LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840
|
||||
NonZer= 29104 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 748246
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 8.
|
||||
(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= 5 LenV= 33373717
|
||||
LASXX= 1195 LTotXX= 1195 LenRXX= 16150
|
||||
LTotAB= 495 MaxLAS= 16150 LenRXY= 495
|
||||
NonZer= 18190 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 737541
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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 = 0.8590488230D-02 E2= -0.1804905620D-01
|
||||
alpha-beta T2 = 0.2532641213D-01 E2= -0.5023189810D-01
|
||||
beta-beta T2 = 0.1125884623D-03 E2= -0.1130482838D-02
|
||||
ANorm= 0.1016879290D+01
|
||||
E2 = -0.6943594809D-01 EUMP2 = -0.34077844993186D+03
|
||||
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||||
E(PUHF)= -0.34070901398D+03 E(PMP2)= -0.34077844993D+03
|
||||
Leave Link 804 at Wed Mar 27 12:44:56 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 1 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=838500.
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
MP4(R+Q)= 0.16710106D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.3150594D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0677986575
|
||||
E3= -0.15033347D-01 EROMP3= -0.34079348328D+03
|
||||
E4(SDQ)= -0.24922418D-02 ROMP4(SDQ)= -0.34079597552D+03
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.67759103E-01 E(Corr)= -340.77677309
|
||||
NORM(A)= 0.10160151D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 1.2712829D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0692963584
|
||||
DE(Corr)= -0.82464319E-01 E(CORR)= -340.79147830 Delta=-1.47D-02
|
||||
NORM(A)= 0.10167966D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 1.1690971D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0947696840
|
||||
DE(Corr)= -0.82797049E-01 E(CORR)= -340.79181103 Delta=-3.33D-04
|
||||
NORM(A)= 0.10336844D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 5.4644349D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0849812985
|
||||
DE(Corr)= -0.88357154E-01 E(CORR)= -340.79737114 Delta=-5.56D-03
|
||||
NORM(A)= 0.10264798D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 1.1570247D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0850231886
|
||||
DE(Corr)= -0.86340763E-01 E(CORR)= -340.79535475 Delta= 2.02D-03
|
||||
NORM(A)= 0.10265155D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 1.1541339D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0867360759
|
||||
DE(Corr)= -0.86351417E-01 E(CORR)= -340.79536540 Delta=-1.07D-05
|
||||
NORM(A)= 0.10277320D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 1.0770769D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0867134586
|
||||
DE(Corr)= -0.86722764E-01 E(CORR)= -340.79573675 Delta=-3.71D-04
|
||||
NORM(A)= 0.10277145D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 3.7851592D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0867186740
|
||||
DE(Corr)= -0.86717577E-01 E(CORR)= -340.79573156 Delta= 5.19D-06
|
||||
NORM(A)= 0.10277184D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 3.2860652D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0867188685
|
||||
DE(Corr)= -0.86718804E-01 E(CORR)= -340.79573279 Delta=-1.23D-06
|
||||
NORM(A)= 0.10277186D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 118
|
||||
NAB= 40 NAA= 28 NBB= 10.
|
||||
Norm of the A-vectors is 5.4328659D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0867188456
|
||||
DE(Corr)= -0.86718851E-01 E(CORR)= -340.79573283 Delta=-4.64D-08
|
||||
NORM(A)= 0.10277186D+01
|
||||
CI/CC converged in 10 iterations to DelEn=-4.64D-08 Conv= 1.00D-07 ErrA1= 5.43D-07 Conv= 1.00D-05
|
||||
Largest amplitude= 6.39D-02
|
||||
Time for triples= 2.89 seconds.
|
||||
T4(CCSD)= -0.11691732D-02
|
||||
T5(CCSD)= 0.30339276D-05
|
||||
CCSD(T)= -0.34079689897D+03
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:45:10 2019, MaxMem= 33554432 cpu: 7.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||
(T1U)
|
||||
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
||||
(EG)
|
||||
The electronic state is 4-A1G.
|
||||
Alpha occ. eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
|
||||
Alpha occ. eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954
|
||||
Alpha virt. eigenvalues -- 0.48439 0.56854 0.56854 0.56854 0.61240
|
||||
Alpha virt. eigenvalues -- 0.61240 0.61240 0.61240 0.61240
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||
Eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
|
||||
1 1 P 1S 1.00107 -0.27037 0.00000 0.00000 0.00000
|
||||
2 2S -0.00391 1.03404 0.00000 0.00000 0.00000
|
||||
3 3S 0.00063 0.03055 0.00000 0.00000 0.00000
|
||||
4 4S -0.00032 -0.00997 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.99449 0.00000
|
||||
6 5PY 0.00000 0.00000 0.99449 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99449
|
||||
8 6PX 0.00000 0.00000 0.00000 0.01768 0.00000
|
||||
9 6PY 0.00000 0.00000 0.01768 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01768
|
||||
11 7PX 0.00000 0.00000 0.00000 -0.00207 0.00000
|
||||
12 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00207
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
|
||||
Eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 0.48439
|
||||
1 1 P 1S 0.07422 0.00000 0.00000 0.00000 -0.10110
|
||||
2 2S -0.28754 0.00000 0.00000 0.00000 -0.17002
|
||||
3 3S 0.52160 0.00000 0.00000 0.00000 -1.85593
|
||||
4 4S 0.55172 0.00000 0.00000 0.00000 1.89330
|
||||
5 5PX 0.00000 0.00000 -0.24165 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 -0.24165 0.00000
|
||||
7 5PZ 0.00000 -0.24165 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.56319 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.56319 0.00000
|
||||
10 6PZ 0.00000 0.56319 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.56907 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.56907 0.00000
|
||||
13 7PZ 0.00000 0.56907 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
(T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V
|
||||
Eigenvalues -- 0.56854 0.56854 0.56854 0.61240 0.61240
|
||||
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
5 5PX -0.30107 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 -0.30107 0.00000 0.00000
|
||||
7 5PZ 0.00000 -0.30107 0.00000 0.00000 0.00000
|
||||
8 6PX 1.26473 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 1.26473 0.00000 0.00000
|
||||
10 6PZ 0.00000 1.26473 0.00000 0.00000 0.00000
|
||||
11 7PX -1.19004 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 -1.19004 0.00000 0.00000
|
||||
13 7PZ 0.00000 -1.19004 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
16 17 18
|
||||
(T2G)--V (EG)--V (EG)--V
|
||||
Eigenvalues -- 0.61240 0.61240 0.61240
|
||||
1 1 P 1S 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 -0.15983 0.98715
|
||||
15 8D+1 0.00000 0.00000 0.00000
|
||||
16 8D-1 1.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.98715 0.15983
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 P 1S 1.08075
|
||||
2 2S -0.30483 1.15194
|
||||
3 3S 0.03108 -0.11839 0.27300
|
||||
4 4S 0.04332 -0.16894 0.28747 0.30449
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 1.04740
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11852
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13958
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 1.04740
|
||||
7 5PZ 0.00000 1.04740
|
||||
8 6PX 0.00000 0.00000 0.31750
|
||||
9 6PY -0.11852 0.00000 0.00000 0.31750
|
||||
10 6PZ 0.00000 -0.11852 0.00000 0.00000 0.31750
|
||||
11 7PX 0.00000 0.00000 0.32046 0.00000 0.00000
|
||||
12 7PY -0.13958 0.00000 0.00000 0.32046 0.00000
|
||||
13 7PZ 0.00000 -0.13958 0.00000 0.00000 0.32046
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.32384
|
||||
12 7PY 0.00000 0.32384
|
||||
13 7PZ 0.00000 0.00000 0.32384
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 P 1S 1.08075
|
||||
2 2S -0.30483 1.15194
|
||||
3 3S 0.03108 -0.11839 0.27300
|
||||
4 4S 0.04332 -0.16894 0.28747 0.30449
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98900
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01758
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00206
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.98900
|
||||
7 5PZ 0.00000 0.98900
|
||||
8 6PX 0.00000 0.00000 0.00031
|
||||
9 6PY 0.01758 0.00000 0.00000 0.00031
|
||||
10 6PZ 0.00000 0.01758 0.00000 0.00000 0.00031
|
||||
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||||
12 7PY -0.00206 0.00000 0.00000 -0.00004 0.00000
|
||||
13 7PZ 0.00000 -0.00206 0.00000 0.00000 -0.00004
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 P 1S 2.16151
|
||||
2 2S -0.16253 2.30387
|
||||
3 3S -0.00238 -0.04197 0.54600
|
||||
4 4S 0.00346 -0.09576 0.48899 0.60898
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 2.03640
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03185
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01262
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 2.03640
|
||||
7 5PZ 0.00000 2.03640
|
||||
8 6PX 0.00000 0.00000 0.31781
|
||||
9 6PY -0.03185 0.00000 0.00000 0.31781
|
||||
10 6PZ 0.00000 -0.03185 0.00000 0.00000 0.31781
|
||||
11 7PX 0.00000 0.00000 0.20544 0.00000 0.00000
|
||||
12 7PY -0.01262 0.00000 0.00000 0.20544 0.00000
|
||||
13 7PZ 0.00000 -0.01262 0.00000 0.00000 0.20544
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.32384
|
||||
12 7PY 0.00000 0.32384
|
||||
13 7PZ 0.00000 0.00000 0.32384
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 P 1S 2.00006 1.00003 1.00003 0.00000
|
||||
2 2S 2.00362 1.00181 1.00181 0.00000
|
||||
3 3S 0.99065 0.49532 0.49532 0.00000
|
||||
4 4S 1.00567 0.50284 0.50284 0.00000
|
||||
5 5PX 1.99194 0.99757 0.99437 0.00320
|
||||
6 5PY 1.99194 0.99757 0.99437 0.00320
|
||||
7 5PZ 1.99194 0.99757 0.99437 0.00320
|
||||
8 6PX 0.49140 0.48557 0.00584 0.47973
|
||||
9 6PY 0.49140 0.48557 0.00584 0.47973
|
||||
10 6PZ 0.49140 0.48557 0.00584 0.47973
|
||||
11 7PX 0.51666 0.51686 -0.00020 0.51707
|
||||
12 7PY 0.51666 0.51686 -0.00020 0.51707
|
||||
13 7PZ 0.51666 0.51686 -0.00020 0.51707
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 P 15.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 P 3.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 P 0.000000 3.000000
|
||||
Sum of Mulliken charges = 0.00000 3.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 P 0.000000 3.000000
|
||||
Electronic spatial extent (au): <R**2>= 29.8862
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -13.3993 YY= -13.3993 ZZ= -13.3993
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -20.2492 YYYY= -20.2492 ZZZZ= -20.2492 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -6.7497 XXZZ= -6.7497 YYZZ= -6.7497
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-8.122314721916D+02 KE= 3.407085665742D+02
|
||||
Symmetry AG KE= 2.479541272420D+02
|
||||
Symmetry B1G KE= 4.584374935763D-61
|
||||
Symmetry B2G KE= 3.746237604844D-61
|
||||
Symmetry B3G KE= 5.809773492168D-61
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 3.091814644406D+01
|
||||
Symmetry B2U KE= 3.091814644406D+01
|
||||
Symmetry B3U KE= 3.091814644406D+01
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -79.976378 106.215874
|
||||
2 (A1G)--O -7.518720 15.876918
|
||||
3 (T1U)--O -5.416915 14.775476
|
||||
4 (T1U)--O -5.416915 14.775476
|
||||
5 (T1U)--O -5.416915 14.775476
|
||||
6 (A1G)--O -0.833481 1.884271
|
||||
7 (T1U)--O -0.389536 1.367194
|
||||
8 (T1U)--O -0.389536 1.367194
|
||||
9 (T1U)--O -0.389536 1.367194
|
||||
10 (A1G)--V 0.484390 2.144541
|
||||
11 (T1U)--V 0.568545 2.294804
|
||||
12 (T1U)--V 0.568545 2.294804
|
||||
13 (T1U)--V 0.568545 2.294804
|
||||
14 (T2G)--V 0.612397 1.305500
|
||||
15 (T2G)--V 0.612397 1.305500
|
||||
16 (T2G)--V 0.612397 1.305500
|
||||
17 (EG)--V 0.612397 1.305500
|
||||
18 (EG)--V 0.612397 1.305500
|
||||
Total kinetic energy from orbitals= 3.448101473174D+02
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:45:10 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\P1(4)\LOOS\27-Mar-2019\
|
||||
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
||||
0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.709014\MP2=-340.77
|
||||
84499\MP3=-340.7934833\PUHF=-340.709014\PMP2-0=-340.7784499\MP4SDQ=-34
|
||||
0.7959755\CCSD=-340.7957328\CCSD(T)=-340.796899\RMSD=6.704e-09\PG=OH [
|
||||
O(P1)]\\@
|
||||
|
||||
|
||||
THE MEEK SHALL INHERIT THE EARTH.
|
||||
(THE REST OF US WILL ESCAPE TO THE STARS)
|
||||
Job cpu time: 0 days 0 hours 0 minutes 9.6 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:45:10 2019.
|
||||
2
G09/Atoms/vdz/small_core/S.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
S
|
||||
8
G09/Atoms/vdz/small_core/S.inp
Normal file
8
G09/Atoms/vdz/small_core/S.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
S
|
||||
|
||||
|
||||
923
G09/Atoms/vdz/small_core/S.out
Normal file
923
G09/Atoms/vdz/small_core/S.out
Normal file
@ -0,0 +1,923 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=S.inp
|
||||
Output=S.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2343.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2344.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:45:11 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 3
|
||||
S
|
||||
|
||||
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= 32
|
||||
AtmWgt= 31.9720718
|
||||
NucSpn= 0
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 0.0000000
|
||||
AtZNuc= 16.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:45:11 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 16 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry S(3)
|
||||
Framework group OH[O(S)]
|
||||
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 16 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:45:11 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 10 primitive shells out of 50 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1108000000D+06 0.2473264502D-03
|
||||
0.1661000000D+05 0.1917849609D-02
|
||||
0.3781000000D+04 0.9949164926D-02
|
||||
0.1071000000D+04 0.4024606574D-01
|
||||
0.3498000000D+03 0.1284272288D+00
|
||||
0.1263000000D+03 0.3030281224D+00
|
||||
0.4926000000D+02 0.4205361301D+00
|
||||
0.2016000000D+02 0.2302228118D+00
|
||||
0.5720000000D+01 0.2021310901D-01
|
||||
Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3781000000D+04 -0.5704258203D-04
|
||||
0.1071000000D+04 -0.1860388020D-03
|
||||
0.3498000000D+03 -0.3427009259D-02
|
||||
0.1263000000D+03 -0.1562304640D-01
|
||||
0.4926000000D+02 -0.8130386109D-01
|
||||
0.2016000000D+02 -0.5831059483D-01
|
||||
0.5720000000D+01 0.5046764331D+00
|
||||
0.2182000000D+01 0.5994579212D+00
|
||||
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3781000000D+04 -0.7060308248D-05
|
||||
0.1071000000D+04 0.2628275250D-04
|
||||
0.1263000000D+03 0.1430252033D-02
|
||||
0.4926000000D+02 0.4150870042D-02
|
||||
0.2016000000D+02 0.1071433285D-01
|
||||
0.5720000000D+01 -0.1137041117D+00
|
||||
0.2182000000D+01 -0.4134807352D+00
|
||||
0.4327000000D+00 0.1219112878D+01
|
||||
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1570000000D+00 0.1000000000D+01
|
||||
Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3997000000D+03 0.4492098529D-02
|
||||
0.9419000000D+02 0.3429423432D-01
|
||||
0.2975000000D+02 0.1448173162D+00
|
||||
0.1077000000D+02 0.3552755390D+00
|
||||
0.4119000000D+01 0.4613191954D+00
|
||||
0.1625000000D+01 0.2056299248D+00
|
||||
Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9419000000D+02 0.3591120971D-03
|
||||
0.2975000000D+02 -0.2649934096D-02
|
||||
0.1077000000D+02 -0.2500977796D-02
|
||||
0.4119000000D+01 -0.4704960514D-01
|
||||
0.1625000000D+01 0.1371651777D+00
|
||||
0.4726000000D+00 0.9235408885D+00
|
||||
Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1407000000D+00 0.1000000000D+01
|
||||
Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4790000000D+00 0.1000000000D+01
|
||||
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 6 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||
18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
|
||||
9 alpha electrons 7 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 Wed Mar 27 12:45:11 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3
|
||||
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||||
Leave Link 302 at Wed Mar 27 12:45:11 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:45:12 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -396.991489102588
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||
(T1U)
|
||||
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
||||
(EG)
|
||||
Leave Link 401 at Wed Mar 27 12:45:12 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||||
LenX= 33527168 LenY= 33526286
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -397.486200998649
|
||||
DIIS: error= 5.48D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -397.486200998649 IErMin= 1 ErrMin= 5.48D-02
|
||||
ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 2.55D-02
|
||||
IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.787 Goal= None Shift= 0.000
|
||||
GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=4.24D-03 MaxDP=3.24D-02 OVMax= 0.00D+00
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -397.492726442815 Delta-E= -0.006525444166 Rises=F Damp=F
|
||||
DIIS: error= 2.61D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -397.492726442815 IErMin= 2 ErrMin= 2.61D-03
|
||||
ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-05 BMatP= 2.55D-02
|
||||
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02
|
||||
Coeff-Com: 0.987D-02 0.990D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.961D-02 0.990D+00
|
||||
Gap= 0.789 Goal= None Shift= 0.000
|
||||
RMSDP=9.58D-04 MaxDP=8.24D-03 DE=-6.53D-03 OVMax= 0.00D+00
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -397.492832514198 Delta-E= -0.000106071383 Rises=F Damp=F
|
||||
DIIS: error= 6.68D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -397.492832514198 IErMin= 3 ErrMin= 6.68D-04
|
||||
ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 8.51D-05
|
||||
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03
|
||||
Coeff-Com: -0.603D-02 0.156D+00 0.850D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.599D-02 0.155D+00 0.851D+00
|
||||
Gap= 0.789 Goal= None Shift= 0.000
|
||||
RMSDP=2.13D-04 MaxDP=2.62D-03 DE=-1.06D-04 OVMax= 0.00D+00
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -397.492839299305 Delta-E= -0.000006785107 Rises=F Damp=F
|
||||
DIIS: error= 1.21D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -397.492839299305 IErMin= 4 ErrMin= 1.21D-04
|
||||
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.05D-06
|
||||
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
|
||||
Coeff-Com: 0.111D-02-0.502D-01-0.186D+00 0.123D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.111D-02-0.501D-01-0.186D+00 0.123D+01
|
||||
Gap= 0.789 Goal= None Shift= 0.000
|
||||
RMSDP=5.02D-05 MaxDP=5.23D-04 DE=-6.79D-06 OVMax= 0.00D+00
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -397.492839607204 Delta-E= -0.000000307899 Rises=F Damp=F
|
||||
DIIS: error= 9.38D-06 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -397.492839607204 IErMin= 5 ErrMin= 9.38D-06
|
||||
ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.36D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01
|
||||
Coeff: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01
|
||||
Gap= 0.789 Goal= None Shift= 0.000
|
||||
RMSDP=4.90D-06 MaxDP=4.50D-05 DE=-3.08D-07 OVMax= 0.00D+00
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -397.492839610018 Delta-E= -0.000000002813 Rises=F Damp=F
|
||||
DIIS: error= 1.25D-06 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -397.492839610018 IErMin= 6 ErrMin= 1.25D-06
|
||||
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.38D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01
|
||||
Coeff: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01
|
||||
Gap= 0.789 Goal= None Shift= 0.000
|
||||
RMSDP=5.69D-07 MaxDP=5.83D-06 DE=-2.81D-09 OVMax= 0.00D+00
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -397.492839610047 Delta-E= -0.000000000029 Rises=F Damp=F
|
||||
DIIS: error= 1.46D-08 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -397.492839610047 IErMin= 7 ErrMin= 1.46D-08
|
||||
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.55D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01
|
||||
Coeff-Com: 0.105D+01
|
||||
Coeff: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01
|
||||
Coeff: 0.105D+01
|
||||
Gap= 0.789 Goal= None Shift= 0.000
|
||||
RMSDP=4.90D-09 MaxDP=3.81D-08 DE=-2.92D-11 OVMax= 0.00D+00
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -397.492839610 A.U. after 7 cycles
|
||||
NFock= 7 Conv=0.49D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 3.974955882044D+02 PE=-9.469200303969D+02 EE= 1.519316025824D+02
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 2.0000, after 2.0000
|
||||
Leave Link 502 at Wed Mar 27 12:45:12 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 6.82D-06
|
||||
Largest core mixing into a valence orbital is 5.42D-06
|
||||
Largest valence mixing into a core orbital is 7.44D-06
|
||||
Largest core mixing into a valence orbital is 5.92D-06
|
||||
Range of M.O.s used for correlation: 2 18
|
||||
NBasis= 18 NAE= 9 NBE= 7 NFC= 1 NFV= 0
|
||||
NROrb= 17 NOA= 8 NOB= 6 NVA= 9 NVB= 11
|
||||
Singles contribution to E2= -0.2704115865D-02
|
||||
Leave Link 801 at Wed Mar 27 12:45:13 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 8 LenV= 33373813
|
||||
LASXX= 1510 LTotXX= 1510 LenRXX= 1510
|
||||
LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840
|
||||
NonZer= 29104 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 748246
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 8.
|
||||
(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= 6 LenV= 33373813
|
||||
LASXX= 1326 LTotXX= 1326 LenRXX= 19380
|
||||
LTotAB= 567 MaxLAS= 19380 LenRXY= 567
|
||||
NonZer= 21828 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 740843
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 6.
|
||||
(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 = 0.7515241990D-02 E2= -0.1893479506D-01
|
||||
alpha-beta T2 = 0.2799239960D-01 E2= -0.6911113019D-01
|
||||
beta-beta T2 = 0.1303212441D-02 E2= -0.3807461653D-02
|
||||
ANorm= 0.1019034453D+01
|
||||
E2 = -0.9455750277D-01 EUMP2 = -0.39758739711282D+03
|
||||
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||
E(PUHF)= -0.39749283961D+03 E(PMP2)= -0.39758739711D+03
|
||||
Leave Link 804 at Wed Mar 27 12:45:13 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 1 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=838500.
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
MP4(R+Q)= 0.17064179D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.3834265D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0928796699
|
||||
E3= -0.15377336D-01 EROMP3= -0.39760277445D+03
|
||||
E4(SDQ)= -0.18215519D-02 ROMP4(SDQ)= -0.39760459600D+03
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.92848202E-01 E(Corr)= -397.58568781
|
||||
NORM(A)= 0.10183065D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 1.3429386D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0944570322
|
||||
DE(Corr)= -0.10794983 E(CORR)= -397.60078944 Delta=-1.51D-02
|
||||
NORM(A)= 0.10189712D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 1.2315185D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0510455800
|
||||
DE(Corr)= -0.10824977 E(CORR)= -397.60108938 Delta=-3.00D-04
|
||||
NORM(A)= 0.10075967D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 4.2380193D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.1070348620
|
||||
DE(Corr)= -0.98889111E-01 E(CORR)= -397.59172872 Delta= 9.36D-03
|
||||
NORM(A)= 0.10249912D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 3.4146274D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1142749306
|
||||
DE(Corr)= -0.11086721 E(CORR)= -397.60370682 Delta=-1.20D-02
|
||||
NORM(A)= 0.10289961D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 1.7460632D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1117891046
|
||||
DE(Corr)= -0.11231252 E(CORR)= -397.60515213 Delta=-1.45D-03
|
||||
NORM(A)= 0.10275721D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 2.8371640D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1118288409
|
||||
DE(Corr)= -0.11181601 E(CORR)= -397.60465562 Delta= 4.97D-04
|
||||
NORM(A)= 0.10275963D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 4.9058480D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1118284800
|
||||
DE(Corr)= -0.11182534 E(CORR)= -397.60466495 Delta=-9.33D-06
|
||||
NORM(A)= 0.10275962D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 3.3873679D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1118242231
|
||||
DE(Corr)= -0.11182525 E(CORR)= -397.60466486 Delta= 9.00D-08
|
||||
NORM(A)= 0.10275936D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 1.6408299D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1118242276
|
||||
DE(Corr)= -0.11182423 E(CORR)= -397.60466384 Delta= 1.03D-06
|
||||
NORM(A)= 0.10275936D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||||
NAB= 48 NAA= 28 NBB= 15.
|
||||
Norm of the A-vectors is 2.6415406D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.1118242321
|
||||
DE(Corr)= -0.11182423 E(CORR)= -397.60466384 Delta=-5.20D-09
|
||||
NORM(A)= 0.10275936D+01
|
||||
CI/CC converged in 11 iterations to DelEn=-5.20D-09 Conv= 1.00D-07 ErrA1= 2.64D-07 Conv= 1.00D-05
|
||||
Largest amplitude= 5.30D-02
|
||||
Time for triples= 4.15 seconds.
|
||||
T4(CCSD)= -0.13148974D-02
|
||||
T5(CCSD)= -0.22821262D-04
|
||||
CCSD(T)= -0.39760600156D+03
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:45:35 2019, MaxMem= 33554432 cpu: 11.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||||
(?A)
|
||||
Virtual (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959
|
||||
Alpha occ. eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922
|
||||
Alpha virt. eigenvalues -- 0.62433 0.63629 0.63629 0.67721 0.72823
|
||||
Alpha virt. eigenvalues -- 0.72823 0.77194 0.77194 0.78637
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||
Eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959
|
||||
1 1 S 1S 1.00126 -0.27515 0.00000 0.00000 0.00000
|
||||
2 2S -0.00450 1.03533 0.00000 0.00000 0.00000
|
||||
3 3S 0.00070 0.03237 0.00000 0.00000 0.00000
|
||||
4 4S -0.00036 -0.00966 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.99613 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99613
|
||||
7 5PZ 0.00000 0.00000 0.99709 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.01168 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.01168
|
||||
10 6PZ 0.00000 0.00000 0.00865 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 -0.00065 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00065
|
||||
13 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||||
14 8D 0 -0.00001 -0.00013 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--O O O O (T2G)--V
|
||||
Eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 0.62433
|
||||
1 1 S 1S 0.07992 0.00000 0.00000 0.00000 -0.11104
|
||||
2 2S -0.29701 0.00000 0.00000 0.00000 -0.20373
|
||||
3 3S 0.51904 0.00000 0.00000 0.00000 -1.84636
|
||||
4 4S 0.55699 0.00000 0.00000 0.00000 1.89090
|
||||
5 5PX 0.00000 0.00000 0.00000 -0.26291 0.00000
|
||||
6 5PY 0.00000 0.00000 -0.26291 0.00000 0.00000
|
||||
7 5PZ 0.00000 -0.25282 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.62459 0.00000
|
||||
9 6PY 0.00000 0.00000 0.62459 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.59201 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.51875 0.00000
|
||||
12 7PY 0.00000 0.00000 0.51875 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.55016 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00226 0.00000 0.00000 0.00000 0.01680
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
V V V (T2G)--V (T2G)--V
|
||||
Eigenvalues -- 0.63629 0.63629 0.67721 0.72823 0.72823
|
||||
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
5 5PX -0.30266 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 -0.30266 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 -0.30804 0.00000 0.00000
|
||||
8 6PX 1.21903 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 1.21903 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 1.23521 0.00000 0.00000
|
||||
11 7PX -1.18928 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 -1.18928 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 -1.17508 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
16 17 18
|
||||
(T2G)--V (T2G)--V (T2G)--V
|
||||
Eigenvalues -- 0.77194 0.77194 0.78637
|
||||
1 1 S 1S 0.00000 0.00000 0.00166
|
||||
2 2S 0.00000 0.00000 0.00423
|
||||
3 3S 0.00000 0.00000 0.02985
|
||||
4 4S 0.00000 0.00000 -0.03303
|
||||
5 5PX 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.99986
|
||||
15 8D+1 0.00000 1.00000 0.00000
|
||||
16 8D-1 1.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 S 1S 1.08462
|
||||
2 2S -0.31312 1.16015
|
||||
3 3S 0.03328 -0.12065 0.27045
|
||||
4 4S 0.04681 -0.17544 0.28879 0.31034
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 1.06140
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.15258
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13703
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00021 -0.00080 0.00117 0.00126 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 1.06140
|
||||
7 5PZ 0.00000 1.05811
|
||||
8 6PX 0.00000 0.00000 0.39025
|
||||
9 6PY -0.15258 0.00000 0.00000 0.39025
|
||||
10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055
|
||||
11 7PX 0.00000 0.00000 0.32400 0.00000 0.00000
|
||||
12 7PY -0.13703 0.00000 0.00000 0.32400 0.00000
|
||||
13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.26911
|
||||
12 7PY 0.00000 0.26911
|
||||
13 7PZ 0.00000 0.00000 0.30268
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 S 1S 1.08462
|
||||
2 2S -0.31312 1.16015
|
||||
3 3S 0.03328 -0.12065 0.27045
|
||||
4 4S 0.04681 -0.17544 0.28879 0.31034
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99227
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01163
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00065
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00021 -0.00080 0.00117 0.00126 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.99227
|
||||
7 5PZ 0.00000 1.05811
|
||||
8 6PX 0.00000 0.00000 0.00014
|
||||
9 6PY 0.01163 0.00000 0.00000 0.00014
|
||||
10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055
|
||||
11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||||
12 7PY -0.00065 0.00000 0.00000 -0.00001 0.00000
|
||||
13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.30268
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 S 1S 2.16924
|
||||
2 2S -0.17018 2.32029
|
||||
3 3S -0.00305 -0.04137 0.54089
|
||||
4 4S 0.00406 -0.10421 0.48919 0.62067
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 2.05367
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04673
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01229
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 2.05367
|
||||
7 5PZ 0.00000 2.11623
|
||||
8 6PX 0.00000 0.00000 0.39039
|
||||
9 6PY -0.04673 0.00000 0.00000 0.39039
|
||||
10 6PZ 0.00000 -0.09352 0.00000 0.00000 0.70110
|
||||
11 7PX 0.00000 0.00000 0.20244 0.00000 0.00000
|
||||
12 7PY -0.01229 0.00000 0.00000 0.20244 0.00000
|
||||
13 7PZ 0.00000 -0.02483 0.00000 0.00000 0.40701
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.26911
|
||||
12 7PY 0.00000 0.26911
|
||||
13 7PZ 0.00000 0.00000 0.60536
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 S 1S 2.00007 1.00004 1.00004 0.00000
|
||||
2 2S 2.00453 1.00227 1.00227 0.00000
|
||||
3 3S 0.98566 0.49283 0.49283 0.00000
|
||||
4 4S 1.00972 0.50486 0.50486 0.00000
|
||||
5 5PX 1.99465 0.99858 0.99607 0.00250
|
||||
6 5PY 1.99465 0.99858 0.99607 0.00250
|
||||
7 5PZ 1.99788 0.99894 0.99894 0.00000
|
||||
8 6PX 0.54610 0.54211 0.00399 0.53812
|
||||
9 6PY 0.54610 0.54211 0.00399 0.53812
|
||||
10 6PZ 1.01459 0.50729 0.50729 0.00000
|
||||
11 7PX 0.45925 0.45931 -0.00006 0.45937
|
||||
12 7PY 0.45925 0.45931 -0.00006 0.45937
|
||||
13 7PZ 0.98753 0.49377 0.49377 0.00000
|
||||
14 8D 0 0.00001 0.00001 0.00001 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 S 16.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 S 2.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 S 0.000000 2.000000
|
||||
Sum of Mulliken charges = 0.00000 2.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 S 0.000000 2.000000
|
||||
Electronic spatial extent (au): <R**2>= 28.7621
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -11.9403 YY= -11.9403 ZZ= -14.8054
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.9550 YY= 0.9550 ZZ= -1.9100
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -14.1470 YYYY= -14.1470 ZZZZ= -20.4837 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -4.7157 XXZZ= -5.7718 YYZZ= -5.7718
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-9.469200301090D+02 KE= 3.974955882044D+02
|
||||
Symmetry AG KE= 2.847376377888D+02
|
||||
Symmetry B1G KE= 1.608954255529D-54
|
||||
Symmetry B2G KE= 9.622882001129D-38
|
||||
Symmetry B3G KE= 9.622882001128D-38
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 3.871427061647D+01
|
||||
Symmetry B2U KE= 3.702183989956D+01
|
||||
Symmetry B3U KE= 3.702183989956D+01
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -92.008779 121.179673
|
||||
2 (A1G)--O -9.008833 18.723722
|
||||
3 (T1U)--O -6.701161 17.610602
|
||||
4 (T1U)--O -6.701161 17.579588
|
||||
5 (T1U)--O -6.679589 17.579588
|
||||
6 (A1G)--O -0.981910 2.465424
|
||||
7 O -0.476533 1.746533
|
||||
8 O -0.476533 1.862664
|
||||
9 O -0.419216 1.862664
|
||||
10 (T2G)--V 0.624327 2.856821
|
||||
11 V 0.636294 2.722838
|
||||
12 V 0.636294 2.722838
|
||||
13 V 0.677209 2.807954
|
||||
14 (T2G)--V 0.728229 1.676500
|
||||
15 (T2G)--V 0.728229 1.676500
|
||||
16 (T2G)--V 0.771941 1.676500
|
||||
17 (T2G)--V 0.771941 1.676500
|
||||
18 (T2G)--V 0.786368 1.676643
|
||||
Total kinetic energy from orbitals= 4.012209157553D+02
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 1.989381 1.989381 -3.978762
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa -3.9788 -163.126 -58.207 -54.413 0.0000 0.0000 1.0000
|
||||
1 S(33) Bbb 1.9894 81.563 29.104 27.206 1.0000 0.0000 0.0000
|
||||
Bcc 1.9894 81.563 29.104 27.206 0.0000 1.0000 0.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:45:35 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\S1(3)\LOOS\27-Mar-2019\
|
||||
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
||||
0,3\S\\Version=ES64L-G09RevD.01\HF=-397.4928396\MP2=-397.5873971\MP3=-
|
||||
397.6027744\PUHF=-397.4928396\PMP2-0=-397.5873971\MP4SDQ=-397.604596\C
|
||||
CSD=-397.6046638\CCSD(T)=-397.6060016\RMSD=4.900e-09\PG=OH [O(S1)]\\@
|
||||
|
||||
|
||||
IF IT HAPPENS, IT MUST BE POSSIBLE.
|
||||
|
||||
-- THE UNNAMED LAW FROM PAUL DICKSON'S
|
||||
"THE OFFICIAL RULES"
|
||||
Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:45:35 2019.
|
||||
2
G09/Atoms/vdz/small_core/Si.g09_zmat
Normal file
2
G09/Atoms/vdz/small_core/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
Si
|
||||
8
G09/Atoms/vdz/small_core/Si.inp
Normal file
8
G09/Atoms/vdz/small_core/Si.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
Si
|
||||
|
||||
|
||||
958
G09/Atoms/vdz/small_core/Si.out
Normal file
958
G09/Atoms/vdz/small_core/Si.out
Normal file
@ -0,0 +1,958 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=Si.inp
|
||||
Output=Si.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2347.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2348.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:45:35 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 3
|
||||
Si
|
||||
|
||||
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= 28
|
||||
AtmWgt= 27.9769284
|
||||
NucSpn= 0
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 0.0000000
|
||||
AtZNuc= 14.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 14 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry Si(3)
|
||||
Framework group OH[O(Si)]
|
||||
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 14 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 10 primitive shells out of 50 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.7886000000D+05 0.2702091351D-03
|
||||
0.1182000000D+05 0.2095396936D-02
|
||||
0.2692000000D+04 0.1084122576D-01
|
||||
0.7634000000D+03 0.4363783127D-01
|
||||
0.2496000000D+03 0.1375247993D+00
|
||||
0.9028000000D+02 0.3163244534D+00
|
||||
0.3529000000D+02 0.4179629285D+00
|
||||
0.1451000000D+02 0.2098882371D+00
|
||||
0.4053000000D+01 0.1615411384D-01
|
||||
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2692000000D+04 -0.6381459875D-04
|
||||
0.7634000000D+03 -0.2017358541D-03
|
||||
0.2496000000D+03 -0.3736158831D-02
|
||||
0.9028000000D+02 -0.1629459583D-01
|
||||
0.3529000000D+02 -0.8316291647D-01
|
||||
0.1451000000D+02 -0.4542923975D-01
|
||||
0.4053000000D+01 0.5166796286D+00
|
||||
0.1482000000D+01 0.5842349871D+00
|
||||
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2692000000D+04 -0.2564766326D-05
|
||||
0.7634000000D+03 0.9059832756D-05
|
||||
0.9028000000D+02 0.5287894452D-03
|
||||
0.3529000000D+02 0.1972166806D-02
|
||||
0.1451000000D+02 0.4312525404D-02
|
||||
0.4053000000D+01 -0.6824649980D-01
|
||||
0.1482000000D+01 -0.3481863201D+00
|
||||
0.2517000000D+00 0.1169658641D+01
|
||||
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9243000000D-01 0.1000000000D+01
|
||||
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3159000000D+03 0.3948866915D-02
|
||||
0.7442000000D+02 0.3004244620D-01
|
||||
0.2348000000D+02 0.1279721966D+00
|
||||
0.8488000000D+01 0.3227405721D+00
|
||||
0.3217000000D+01 0.4587505918D+00
|
||||
0.1229000000D+01 0.2686619932D+00
|
||||
Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.7442000000D+02 0.4294247736D-03
|
||||
0.2348000000D+02 -0.1915009785D-02
|
||||
0.8488000000D+01 0.1313176898D-02
|
||||
0.3217000000D+01 -0.3749655624D-01
|
||||
0.1229000000D+01 0.7285614267D-01
|
||||
0.2964000000D+00 0.9672092266D+00
|
||||
Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8768000000D-01 0.1000000000D+01
|
||||
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2750000000D+00 0.1000000000D+01
|
||||
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 6 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||
18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
|
||||
8 alpha electrons 6 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 Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3
|
||||
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||||
Leave Link 302 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -288.437399609051
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||
Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
|
||||
(T2G) (T2G)
|
||||
Leave Link 401 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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=876837.
|
||||
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||||
LenX= 33527168 LenY= 33526286
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.840488363680
|
||||
DIIS: error= 4.06D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -288.840488363680 IErMin= 1 ErrMin= 4.06D-02
|
||||
ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.53D-02
|
||||
IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.084 Goal= None Shift= 0.000
|
||||
GapD= 0.084 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||||
Damping current iteration by 2.50D-01
|
||||
RMSDP=4.12D-03 MaxDP=2.42D-02 OVMax= 7.48D-03
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.841934400258 Delta-E= -0.001446036578 Rises=F Damp=T
|
||||
DIIS: error= 3.03D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -288.841934400258 IErMin= 2 ErrMin= 3.03D-02
|
||||
ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-03 BMatP= 1.53D-02
|
||||
IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01
|
||||
Coeff-Com: -0.281D+01 0.381D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.196D+01 0.296D+01
|
||||
Gap= 0.076 Goal= None Shift= 0.000
|
||||
RMSDP=2.55D-03 MaxDP=1.41D-02 DE=-1.45D-03 OVMax= 3.02D-05
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.846188067685 Delta-E= -0.004253667427 Rises=F Damp=F
|
||||
DIIS: error= 3.07D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -288.846188067685 IErMin= 3 ErrMin= 3.07D-03
|
||||
ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 8.44D-03
|
||||
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02
|
||||
Coeff-Com: -0.116D+01 0.154D+01 0.623D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.112D+01 0.149D+01 0.634D+00
|
||||
Gap= 0.077 Goal= None Shift= 0.000
|
||||
RMSDP=8.02D-04 MaxDP=9.92D-03 DE=-4.25D-03 OVMax= 1.39D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.846367670229 Delta-E= -0.000179602544 Rises=F Damp=F
|
||||
DIIS: error= 1.64D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -288.846367670229 IErMin= 4 ErrMin= 1.64D-03
|
||||
ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.33D-04
|
||||
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02
|
||||
Coeff-Com: -0.254D+00 0.348D+00-0.687D+00 0.159D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.250D+00 0.342D+00-0.676D+00 0.158D+01
|
||||
Gap= 0.078 Goal= None Shift= 0.000
|
||||
RMSDP=6.93D-04 MaxDP=8.22D-03 DE=-1.80D-04 OVMax= 1.28D-05
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.846432206881 Delta-E= -0.000064536651 Rises=F Damp=F
|
||||
DIIS: error= 4.03D-04 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -288.846432206881 IErMin= 5 ErrMin= 4.03D-04
|
||||
ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.47D-05
|
||||
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03
|
||||
Coeff-Com: 0.597D-01-0.811D-01 0.905D-01-0.619D+00 0.155D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.595D-01-0.808D-01 0.901D-01-0.617D+00 0.155D+01
|
||||
Gap= 0.078 Goal= None Shift= 0.000
|
||||
RMSDP=2.96D-04 MaxDP=3.34D-03 DE=-6.45D-05 OVMax= 1.12D-05
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.846436619303 Delta-E= -0.000004412422 Rises=F Damp=F
|
||||
DIIS: error= 8.53D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -288.846436619303 IErMin= 6 ErrMin= 8.53D-05
|
||||
ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.22D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01
|
||||
Coeff: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01
|
||||
Gap= 0.078 Goal= None Shift= 0.000
|
||||
RMSDP=4.52D-05 MaxDP=5.40D-04 DE=-4.41D-06 OVMax= 1.90D-06
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.846436796349 Delta-E= -0.000000177047 Rises=F Damp=F
|
||||
DIIS: error= 2.22D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -288.846436796349 IErMin= 7 ErrMin= 2.22D-06
|
||||
ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 9.08D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00
|
||||
Coeff-Com: 0.117D+01
|
||||
Coeff: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00
|
||||
Coeff: 0.117D+01
|
||||
Gap= 0.078 Goal= None Shift= 0.000
|
||||
RMSDP=1.08D-06 MaxDP=1.30D-05 DE=-1.77D-07 OVMax= 1.98D-07
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.846436796475 Delta-E= -0.000000000126 Rises=F Damp=F
|
||||
DIIS: error= 2.61D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -288.846436796475 IErMin= 8 ErrMin= 2.61D-07
|
||||
ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 6.58D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02
|
||||
Coeff-Com: -0.175D-01 0.102D+01
|
||||
Coeff: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02
|
||||
Coeff: -0.175D-01 0.102D+01
|
||||
Gap= 0.078 Goal= None Shift= 0.000
|
||||
RMSDP=1.48D-07 MaxDP=1.76D-06 DE=-1.26D-10 OVMax= 3.22D-09
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -288.846436796477 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||
DIIS: error= 6.97D-09 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -288.846436796477 IErMin= 9 ErrMin= 6.97D-09
|
||||
ErrMax= 6.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-16 BMatP= 8.59D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03
|
||||
Coeff-Com: 0.251D-03-0.777D-01 0.108D+01
|
||||
Coeff: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03
|
||||
Coeff: 0.251D-03-0.777D-01 0.108D+01
|
||||
Gap= 0.078 Goal= None Shift= 0.000
|
||||
RMSDP=4.03D-09 MaxDP=4.76D-08 DE=-1.71D-12 OVMax= 2.28D-10
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -288.846436796 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.40D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 2.888459701522D+02 PE=-6.894227624747D+02 EE= 1.117303555260D+02
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 2.0000, after 2.0000
|
||||
Leave Link 502 at Wed Mar 27 12:45:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 4.15D-06
|
||||
Largest core mixing into a valence orbital is 3.31D-06
|
||||
Largest valence mixing into a core orbital is 4.53D-06
|
||||
Largest core mixing into a valence orbital is 3.62D-06
|
||||
Range of M.O.s used for correlation: 2 18
|
||||
NBasis= 18 NAE= 8 NBE= 6 NFC= 1 NFV= 0
|
||||
NROrb= 17 NOA= 7 NOB= 5 NVA= 10 NVB= 12
|
||||
Singles contribution to E2= -0.2216702785D-02
|
||||
Leave Link 801 at Wed Mar 27 12:45:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 7 LenV= 33373761
|
||||
LASXX= 1431 LTotXX= 1431 LenRXX= 1431
|
||||
LTotAB= 2160 MaxLAS= 22610 LenRXY= 22610
|
||||
NonZer= 25466 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 744937
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 7.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 2 MOrb= 5 LenV= 33373761
|
||||
LASXX= 1195 LTotXX= 1195 LenRXX= 16150
|
||||
LTotAB= 603 MaxLAS= 16150 LenRXY= 603
|
||||
NonZer= 18190 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 737649
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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 = 0.4991769081D-02 E2= -0.8569971685D-02
|
||||
alpha-beta T2 = 0.2641717328D-01 E2= -0.4194285807D-01
|
||||
beta-beta T2 = 0.1198181028D-03 E2= -0.9509094133D-03
|
||||
ANorm= 0.1016646835D+01
|
||||
E2 = -0.5368044195D-01 EUMP2 = -0.28890011723843D+03
|
||||
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||
E(PUHF)= -0.28884643680D+03 E(PMP2)= -0.28890011724D+03
|
||||
Leave Link 804 at Wed Mar 27 12:45:37 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
Frozen-core window: NFC= 1 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=838500.
|
||||
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
MP4(R+Q)= 0.15865630D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.1975295D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0523524031
|
||||
E3= -0.14513252D-01 EROMP3= -0.28891463049D+03
|
||||
E4(SDQ)= -0.36862335D-02 ROMP4(SDQ)= -0.28891831672D+03
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.52316677E-01 E(Corr)= -288.89875347
|
||||
NORM(A)= 0.10157160D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 1.2987178D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0535029341
|
||||
DE(Corr)= -0.66450136E-01 E(CORR)= -288.91288693 Delta=-1.41D-02
|
||||
NORM(A)= 0.10164998D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 1.2236497D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0396934088
|
||||
DE(Corr)= -0.66783804E-01 E(CORR)= -288.91322060 Delta=-3.34D-04
|
||||
NORM(A)= 0.10087105D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 2.0814770D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0711961420
|
||||
DE(Corr)= -0.62441296E-01 E(CORR)= -288.90887809 Delta= 4.34D-03
|
||||
NORM(A)= 0.10323633D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 9.0185487D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0816376556
|
||||
DE(Corr)= -0.72144960E-01 E(CORR)= -288.91858176 Delta=-9.70D-03
|
||||
NORM(A)= 0.10446456D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 6.0410667D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0722913296
|
||||
DE(Corr)= -0.75067010E-01 E(CORR)= -288.92150381 Delta=-2.92D-03
|
||||
NORM(A)= 0.10334863D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 1.4145184D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0724735067
|
||||
DE(Corr)= -0.72440793E-01 E(CORR)= -288.91887759 Delta= 2.63D-03
|
||||
NORM(A)= 0.10337124D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 2.7716401D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0725351168
|
||||
DE(Corr)= -0.72499749E-01 E(CORR)= -288.91893655 Delta=-5.90D-05
|
||||
NORM(A)= 0.10337902D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 1.5017160D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0725123258
|
||||
DE(Corr)= -0.72519665E-01 E(CORR)= -288.91895646 Delta=-1.99D-05
|
||||
NORM(A)= 0.10337618D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 4.1032373D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0725121211
|
||||
DE(Corr)= -0.72512211E-01 E(CORR)= -288.91894901 Delta= 7.45D-06
|
||||
NORM(A)= 0.10337615D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||||
NAB= 35 NAA= 21 NBB= 10.
|
||||
Norm of the A-vectors is 1.0550973D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0725121676
|
||||
DE(Corr)= -0.72512152E-01 E(CORR)= -288.91894895 Delta= 5.84D-08
|
||||
NORM(A)= 0.10337616D+01
|
||||
CI/CC converged in 11 iterations to DelEn= 5.84D-08 Conv= 1.00D-07 ErrA1= 1.06D-06 Conv= 1.00D-05
|
||||
Dominant configurations:
|
||||
***********************
|
||||
Spin Case I J A B Value
|
||||
ABAB 6 6 9 7 -0.106354D+00
|
||||
Largest amplitude= 1.06D-01
|
||||
Time for triples= 2.17 seconds.
|
||||
T4(CCSD)= -0.12193844D-02
|
||||
T5(CCSD)= -0.10940055D-04
|
||||
CCSD(T)= -0.28892017927D+03
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Wed Mar 27 12:45:50 2019, MaxMem= 33554432 cpu: 5.9
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||||
Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
|
||||
(T2G)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754
|
||||
Alpha occ. eigenvalues -- -0.61689 -0.29559 -0.29559
|
||||
Alpha virt. eigenvalues -- -0.00574 0.37090 0.44769 0.44769 0.47591
|
||||
Alpha virt. eigenvalues -- 0.49660 0.49660 0.51619 0.51619 0.52302
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||
Eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754
|
||||
1 1 Si 1S 1.00085 -0.26493 0.00000 0.00000 0.00000
|
||||
2 2S -0.00318 1.03245 0.00000 0.00000 0.00000
|
||||
3 3S 0.00054 0.02830 0.00000 0.00000 0.00000
|
||||
4 4S -0.00028 -0.00988 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99466
|
||||
6 5PY 0.00000 0.00000 0.00000 0.99466 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.99388 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01841
|
||||
9 6PY 0.00000 0.00000 0.00000 0.01841 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.02126 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00236
|
||||
12 7PY 0.00000 0.00000 0.00000 -0.00236 0.00000
|
||||
13 7PZ 0.00000 0.00000 -0.00354 0.00000 0.00000
|
||||
14 8D 0 0.00001 0.00011 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--O O O V (T2G)--V
|
||||
Eigenvalues -- -0.61689 -0.29559 -0.29559 -0.00574 0.37090
|
||||
1 1 Si 1S 0.06780 0.00000 0.00000 0.00000 -0.08873
|
||||
2 2S -0.27601 0.00000 0.00000 0.00000 -0.12441
|
||||
3 3S 0.53263 0.00000 0.00000 0.00000 -1.85851
|
||||
4 4S 0.53773 0.00000 0.00000 0.00000 1.89041
|
||||
5 5PX 0.00000 0.00000 -0.21672 0.00000 0.00000
|
||||
6 5PY 0.00000 -0.21672 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 -0.17655 0.00000
|
||||
8 6PX 0.00000 0.00000 0.52767 0.00000 0.00000
|
||||
9 6PY 0.00000 0.52767 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.34933 0.00000
|
||||
11 7PX 0.00000 0.00000 0.60030 0.00000 0.00000
|
||||
12 7PY 0.00000 0.60030 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.75472 0.00000
|
||||
14 8D 0 -0.00313 0.00000 0.00000 0.00000 -0.01347
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
V V V (T2G)--V (T2G)--V
|
||||
Eigenvalues -- 0.44769 0.44769 0.47591 0.49660 0.49660
|
||||
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
5 5PX -0.28440 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 -0.28440 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 -0.31341 0.00000 0.00000
|
||||
8 6PX 1.25755 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 1.25755 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 1.31823 0.00000 0.00000
|
||||
11 7PX -1.16221 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 -1.16221 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 -1.06840 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
16 17 18
|
||||
(T2G)--V (T2G)--V (T2G)--V
|
||||
Eigenvalues -- 0.51619 0.51619 0.52302
|
||||
1 1 Si 1S 0.00000 0.00000 -0.00096
|
||||
2 2S 0.00000 0.00000 -0.00266
|
||||
3 3S 0.00000 0.00000 -0.02337
|
||||
4 4S 0.00000 0.00000 0.02714
|
||||
5 5PX 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.99990
|
||||
15 8D+1 1.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 1.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Si 1S 1.07649
|
||||
2 2S -0.29543 1.14215
|
||||
3 3S 0.02915 -0.11779 0.28449
|
||||
4 4S 0.03880 -0.15862 0.28613 0.28926
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 1.03631
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09604
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13244
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 -0.00024 0.00098 -0.00166 -0.00168 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 1.03631
|
||||
7 5PZ 0.00000 0.98779
|
||||
8 6PX 0.00000 0.00000 0.27878
|
||||
9 6PY -0.09604 0.00000 0.00000 0.27878
|
||||
10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045
|
||||
11 7PX 0.00000 0.00000 0.31672 0.00000 0.00000
|
||||
12 7PY -0.13244 0.00000 0.00000 0.31672 0.00000
|
||||
13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.36036
|
||||
12 7PY 0.00000 0.36036
|
||||
13 7PZ 0.00000 0.00000 0.00001
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Si 1S 1.07649
|
||||
2 2S -0.29543 1.14215
|
||||
3 3S 0.02915 -0.11779 0.28449
|
||||
4 4S 0.03880 -0.15862 0.28613 0.28926
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98934
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01831
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00235
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 -0.00024 0.00098 -0.00166 -0.00168 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.98934
|
||||
7 5PZ 0.00000 0.98779
|
||||
8 6PX 0.00000 0.00000 0.00034
|
||||
9 6PY 0.01831 0.00000 0.00000 0.00034
|
||||
10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045
|
||||
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||||
12 7PY -0.00235 0.00000 0.00000 -0.00004 0.00000
|
||||
13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00001
|
||||
12 7PY 0.00000 0.00001
|
||||
13 7PZ 0.00000 0.00000 0.00001
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Si 1S 2.15297
|
||||
2 2S -0.15402 2.28430
|
||||
3 3S -0.00169 -0.04363 0.56899
|
||||
4 4S 0.00278 -0.08419 0.48835 0.57851
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02565
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02281
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01086
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 2.02565
|
||||
7 5PZ 0.00000 1.97558
|
||||
8 6PX 0.00000 0.00000 0.27911
|
||||
9 6PY -0.02281 0.00000 0.00000 0.27911
|
||||
10 6PZ 0.00000 0.01241 0.00000 0.00000 0.00090
|
||||
11 7PX 0.00000 0.00000 0.20111 0.00000 0.00000
|
||||
12 7PY -0.01086 0.00000 0.00000 0.20111 0.00000
|
||||
13 7PZ 0.00000 -0.00057 0.00000 0.00000 -0.00010
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.36037
|
||||
12 7PY 0.00000 0.36037
|
||||
13 7PZ 0.00000 0.00000 0.00003
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00002
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Si 1S 2.00004 1.00002 1.00002 0.00000
|
||||
2 2S 2.00247 1.00123 1.00123 0.00000
|
||||
3 3S 1.01202 0.50601 0.50601 0.00000
|
||||
4 4S 0.98545 0.49273 0.49273 0.00000
|
||||
5 5PX 1.99197 0.99744 0.99453 0.00292
|
||||
6 5PY 1.99197 0.99744 0.99453 0.00292
|
||||
7 5PZ 1.98742 0.99371 0.99371 0.00000
|
||||
8 6PX 0.45741 0.45173 0.00569 0.44604
|
||||
9 6PY 0.45741 0.45173 0.00569 0.44604
|
||||
10 6PZ 0.01321 0.00661 0.00661 0.00000
|
||||
11 7PX 0.55062 0.55083 -0.00021 0.55104
|
||||
12 7PY 0.55062 0.55083 -0.00021 0.55104
|
||||
13 7PZ -0.00064 -0.00032 -0.00032 0.00000
|
||||
14 8D 0 0.00002 0.00001 0.00001 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 Si 14.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 Si 2.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Si 0.000000 2.000000
|
||||
Sum of Mulliken charges = 0.00000 2.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Si 0.000000 2.000000
|
||||
Electronic spatial extent (au): <R**2>= 31.8062
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -15.8465 YY= -15.8465 ZZ= -11.0874
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -1.5864 YY= -1.5864 ZZ= 3.1727
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -34.0889 YYYY= -34.0889 ZZZZ= -16.9047 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -11.3630 XXZZ= -8.4989 YYZZ= -8.4989
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-6.894227627291D+02 KE= 2.888459701522D+02
|
||||
Symmetry AG KE= 2.137801735718D+02
|
||||
Symmetry B1G KE= 0.000000000000D+00
|
||||
Symmetry B2G KE= 1.062646001917D-37
|
||||
Symmetry B3G KE= 1.062646001919D-37
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 2.437117662991D+01
|
||||
Symmetry B2U KE= 2.534730997526D+01
|
||||
Symmetry B3U KE= 2.534730997526D+01
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -68.814422 92.243217
|
||||
2 (A1G)--O -6.159317 13.264174
|
||||
3 (T1U)--O -4.265756 12.185588
|
||||
4 (T1U)--O -4.265756 12.203188
|
||||
5 (T1U)--O -4.257544 12.203188
|
||||
6 (A1G)--O -0.616885 1.382696
|
||||
7 O -0.295590 0.940934
|
||||
8 O -0.295590 0.940934
|
||||
9 V -0.005742 0.675704
|
||||
10 (T2G)--V 0.370897 1.517525
|
||||
11 V 0.447692 1.720443
|
||||
12 V 0.447692 1.720443
|
||||
13 V 0.475909 2.003272
|
||||
14 (T2G)--V 0.496597 0.962500
|
||||
15 (T2G)--V 0.496597 0.962500
|
||||
16 (T2G)--V 0.516187 0.962500
|
||||
17 (T2G)--V 0.516187 0.962500
|
||||
18 (T2G)--V 0.523016 0.962493
|
||||
Total kinetic energy from orbitals= 2.907278371655D+02
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.813609 0.813609 -1.627219
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa -1.6272 172.622 61.596 57.580 0.0000 0.0000 1.0000
|
||||
1 Si(29) Bbb 0.8136 -86.311 -30.798 -28.790 0.0000 1.0000 0.0000
|
||||
Bcc 0.8136 -86.311 -30.798 -28.790 1.0000 0.0000 0.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Mar 27 12:45:51 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Si1(3)\LOOS\27-Mar-2019
|
||||
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
|
||||
\0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8464368\MP2=-288.9001172\MP3
|
||||
=-288.9146305\PUHF=-288.8464368\PMP2-0=-288.9001172\MP4SDQ=-288.918316
|
||||
7\CCSD=-288.9189489\CCSD(T)=-288.9201793\RMSD=4.026e-09\PG=OH [O(Si1)]
|
||||
\\@
|
||||
|
||||
|
||||
THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH.
|
||||
|
||||
-- GOETHE
|
||||
Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Wed Mar 27 12:45:51 2019.
|
||||
4
G09/Atoms/vdz/small_core/ccsdt_sc_vdz.template
Normal file
4
G09/Atoms/vdz/small_core/ccsdt_sc_vdz.template
Normal file
@ -0,0 +1,4 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
8
G09/Atoms/vdz/small_core/create_ezfio.sh
Executable file
8
G09/Atoms/vdz/small_core/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/Atoms/vdz/small_core/create_input.sh
Executable file
19
G09/Atoms/vdz/small_core/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/Atoms/vdz/small_core/list_atoms
Normal file
15
G09/Atoms/vdz/small_core/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/Atoms/vdz/small_core/run_g09.sh
Executable file
10
G09/Atoms/vdz/small_core/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls *.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
||||
8
G09/Atoms/vdz/small_core/slurm-41745.out
Normal file
8
G09/Atoms/vdz/small_core/slurm-41745.out
Normal file
@ -0,0 +1,8 @@
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 00000000000008fb, rsp 00007fffe5ff9138, rbp 00007fffe5ff9160
|
||||
rsi 000000000000000b, rdi 00000000000008fb, r8 00007fdf3256b740
|
||||
r9 0000000000000000, r10 00007fffe5ff8ba0, r11 0000000000000202
|
||||
r12 00007fffe5ff9660, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007fdf2186ace0
|
||||
--- traceback not available
|
||||
2
G09/Atoms/vtz/small_core/Be.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/Be.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,1
|
||||
Be
|
||||
8
G09/Atoms/vtz/small_core/Be.inp
Normal file
8
G09/Atoms/vtz/small_core/Be.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Be
|
||||
|
||||
|
||||
1233
G09/Atoms/vtz/small_core/Be.out
Normal file
1233
G09/Atoms/vtz/small_core/Be.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/C.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
C
|
||||
8
G09/Atoms/vtz/small_core/C.inp
Normal file
8
G09/Atoms/vtz/small_core/C.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
C
|
||||
|
||||
|
||||
1320
G09/Atoms/vtz/small_core/C.out
Normal file
1320
G09/Atoms/vtz/small_core/C.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/Cl.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Cl
|
||||
8
G09/Atoms/vtz/small_core/Cl.inp
Normal file
8
G09/Atoms/vtz/small_core/Cl.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Cl
|
||||
|
||||
|
||||
1436
G09/Atoms/vtz/small_core/Cl.out
Normal file
1436
G09/Atoms/vtz/small_core/Cl.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/F.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
F
|
||||
8
G09/Atoms/vtz/small_core/F.inp
Normal file
8
G09/Atoms/vtz/small_core/F.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
F
|
||||
|
||||
|
||||
1220
G09/Atoms/vtz/small_core/F.out
Normal file
1220
G09/Atoms/vtz/small_core/F.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/H.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/H.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
H
|
||||
8
G09/Atoms/vtz/small_core/H.inp
Normal file
8
G09/Atoms/vtz/small_core/H.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
H
|
||||
|
||||
|
||||
513
G09/Atoms/vtz/small_core/H.out
Normal file
513
G09/Atoms/vtz/small_core/H.out
Normal file
@ -0,0 +1,513 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=H.inp
|
||||
Output=H.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2404.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2405.
|
||||
|
||||
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
|
||||
27-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Mar 27 12:50:43 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
H
|
||||
|
||||
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= 1
|
||||
AtmWgt= 1.0078250
|
||||
NucSpn= 1
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 0.0000000
|
||||
NMagM= 2.7928460
|
||||
AtZNuc= 1.0000000
|
||||
Leave Link 101 at Wed Mar 27 12:50:43 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 1 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry H(2)
|
||||
Framework group OH[O(H)]
|
||||
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 1 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Wed Mar 27 12:50:43 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVTZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3387000000D+02 0.2549486323D-01
|
||||
0.5095000000D+01 0.1903627659D+00
|
||||
0.1159000000D+01 0.8521620222D+00
|
||||
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3258000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1027000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 4 P 1 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1407000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3880000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1057000000D+01 0.1000000000D+01
|
||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||
14 basis functions, 17 primitive gaussians, 15 cartesian basis functions
|
||||
1 alpha electrons 0 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 Wed Mar 27 12:50:43 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 3.09D-01 NBF= 5 1 1 1 0 2 2 2
|
||||
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||
Leave Link 302 at Wed Mar 27 12:50:44 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Mar 27 12:50:44 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=-0.462181961591488
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G)
|
||||
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
|
||||
(T2G) (T2G) (T1U) (T1U) (T1U)
|
||||
The electronic state of the initial guess is 2-A1G.
|
||||
Leave Link 401 at Wed Mar 27 12:50:44 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=849576.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||
LenX= 33530566 LenY= 33529684
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E=-0.495613780920018
|
||||
DIIS: error= 2.25D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin=-0.495613780920018 IErMin= 1 ErrMin= 2.25D-02
|
||||
ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 2.29D-03
|
||||
IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.520 Goal= None Shift= 0.000
|
||||
GapD= 0.520 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=8.31D-03 MaxDP=1.18D-01 OVMax= 8.77D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E=-0.499779950382293 Delta-E= -0.004166169462 Rises=F Damp=F
|
||||
DIIS: error= 3.31D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin=-0.499779950382293 IErMin= 2 ErrMin= 3.31D-03
|
||||
ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 2.29D-03
|
||||
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02
|
||||
Coeff-Com: -0.241D-01 0.102D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.233D-01 0.102D+01
|
||||
Gap= 0.501 Goal= None Shift= 0.000
|
||||
RMSDP=3.81D-04 MaxDP=5.65D-03 DE=-4.17D-03 OVMax= 3.27D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E=-0.499809478019502 Delta-E= -0.000029527637 Rises=F Damp=F
|
||||
DIIS: error= 3.00D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin=-0.499809478019502 IErMin= 3 ErrMin= 3.00D-04
|
||||
ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 7.02D-05
|
||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
|
||||
Coeff-Com: -0.577D-02-0.762D-01 0.108D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.575D-02-0.760D-01 0.108D+01
|
||||
Gap= 0.500 Goal= None Shift= 0.000
|
||||
RMSDP=4.05D-05 MaxDP=4.93D-04 DE=-2.95D-05 OVMax= 6.32D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E=-0.499809810935473 Delta-E= -0.000000332916 Rises=F Damp=F
|
||||
DIIS: error= 5.62D-06 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin=-0.499809810935473 IErMin= 4 ErrMin= 5.62D-06
|
||||
ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 5.04D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.212D-04-0.448D-02 0.509D-01 0.954D+00
|
||||
Coeff: 0.212D-04-0.448D-02 0.509D-01 0.954D+00
|
||||
Gap= 0.500 Goal= None Shift= 0.000
|
||||
RMSDP=2.68D-06 MaxDP=3.67D-05 DE=-3.33D-07 OVMax= 2.63D-05
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E=-0.499809811301837 Delta-E= -0.000000000366 Rises=F Damp=F
|
||||
DIIS: error= 2.05D-08 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin=-0.499809811301837 IErMin= 5 ErrMin= 2.05D-08
|
||||
ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 2.08D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-2.29D-25
|
||||
Inversion failed. Reducing to 4 matrices.
|
||||
Coeff-Com: -0.834D-07 0.324D-05 0.358D-02 0.996D+00
|
||||
Coeff: -0.834D-07 0.324D-05 0.358D-02 0.996D+00
|
||||
Gap= 0.500 Goal= None Shift= 0.000
|
||||
RMSDP=9.50D-09 MaxDP=1.30D-07 DE=-3.66D-10 OVMax= 9.25D-08
|
||||
|
||||
SCF Done: E(ROHF) = -0.499809811302 A.U. after 5 cycles
|
||||
NFock= 5 Conv=0.95D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 4.997871261456D-01 PE=-9.995969374474D-01 EE= 0.000000000000D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Wed Mar 27 12:50:44 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
Range of M.O.s used for correlation: 1 14
|
||||
NBasis= 14 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||
NROrb= 14 NOA= 1 NOB= 0 NVA= 13 NVB= 14
|
||||
*** There is no correlation energy for this system ***
|
||||
Singles contribution to E2= -0.1008091747D-23
|
||||
Leave Link 801 at Wed Mar 27 12:50:45 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 1 LenV= 33392614
|
||||
LASXX= 166 LTotXX= 166 LenRXX= 166
|
||||
LTotAB= 249 MaxLAS= 1680 LenRXY= 1680
|
||||
NonZer= 1974 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 722742
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
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.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1000000000D+01
|
||||
E2 = -0.1008091747D-23 EUMP2 = -0.49980981130184D+00
|
||||
Leave Link 804 at Wed Mar 27 12:50:45 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
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=828711.
|
||||
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
Illegal file or unit passed to FileIO.
|
||||
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139690064738736
|
||||
|
||||
|
||||
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||
|
||||
Number 0 0 0 5 7 15
|
||||
Base 4333873 4325376 5177344 4194304 4128768 4194335
|
||||
End 4390912 4333104 6160384 4194335 4128795 4194470
|
||||
End1 4390912 4333104 6160384 4194335 4128795 4194470
|
||||
Wr Pntr 4333873 4325376 5177344 4194304 4128768 4194470
|
||||
Rd Pntr 4333913 4325376 5177344 4194335 4128795 4194470
|
||||
Length 57039 7728 983040 31 27 135
|
||||
|
||||
Number 16 25 30 110 201 203
|
||||
Base 4128795 3997696 4915200 4063232 4194304 4128768
|
||||
End 4129017 3997709 4915213 4063245 4194470 4130448
|
||||
End1 4129017 4063232 4980736 4128768 4259840 4194304
|
||||
Wr Pntr 4128795 3997696 4915213 4063232 4194304 4128768
|
||||
Rd Pntr 4129017 3997709 4915213 4063232 4194304 4128768
|
||||
Length 222 13 13 13 166 1680
|
||||
|
||||
Number 501 502 503 507 508 514
|
||||
Base 458752 720896 983040 1048576 2621440 2818048
|
||||
End 459752 725022 983044 1048598 2621470 2818153
|
||||
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||
Length 1000 4126 4 22 30 105
|
||||
|
||||
Number 515 516 517 518 520 521
|
||||
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
End 2752932 2687291 3014670 2949435 2424842 1638435
|
||||
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
Length 420 315 14 315 10 35
|
||||
|
||||
Number 522 523 524 526 528 530
|
||||
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||
End 3145756 3080220 3342532 3408068 3473513 3539049
|
||||
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||
Rd Pntr 3145756 3080192 3342336 3407872 3473408 3538944
|
||||
Length 28 28 196 196 105 105
|
||||
|
||||
Number 532 534 536 538 540 545
|
||||
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||
End 3735657 3211369 3801193 3866729 3932356 4456476
|
||||
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||
Rd Pntr 3735552 3211264 3801193 3866729 3932160 4456448
|
||||
Length 105 105 105 105 196 28
|
||||
|
||||
Number 547 548 549 551 552 559
|
||||
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||
End 4587548 4653448 4718788 1376294 1245203 1900546
|
||||
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||
Rd Pntr 4587548 4653056 4718592 1376256 1245184 1900544
|
||||
Length 28 392 196 38 19 2
|
||||
|
||||
Number 561 562 563 564 565 569
|
||||
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
End 1441793 1185754 3604494 3670030 2162976 4390914
|
||||
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
Length 1 6106 14 14 288 2
|
||||
|
||||
Number 571 577 579 580 581 582
|
||||
Base 4333768 2097152 1310720 1769472 1835008 2031616
|
||||
End 4333873 2097204 1310728 1769704 1835312 2031658
|
||||
End1 4333873 2162688 1376256 1835008 1900544 2097152
|
||||
Wr Pntr 4333768 2097152 1310720 1769472 1835008 2031616
|
||||
Rd Pntr 4333768 2097152 1310720 1769472 1835008 2031616
|
||||
Length 105 52 8 232 304 42
|
||||
|
||||
Number 583 584 598 600 603 605
|
||||
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||
Length 2 6 2 1070 1 1
|
||||
|
||||
Number 606 607 619 634 670 674
|
||||
Base 3276800 4521984 2293760 4333104 1703936 1114112
|
||||
End 3276828 4522012 2293957 4333768 1704072 1114153
|
||||
End1 3342336 4587520 2359296 4333768 1769472 1179648
|
||||
Wr Pntr 3276800 4521984 2293760 4333104 1703936 1114112
|
||||
Rd Pntr 3276800 4521984 2293760 4333768 1703936 1114112
|
||||
Length 28 28 197 664 136 41
|
||||
|
||||
Number 685 694 695 698 752 760
|
||||
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||
End 2883780 4784156 2359355 1572870 4849668 4260232
|
||||
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||
Rd Pntr 2883584 4784128 2359296 1572864 4849668 4259840
|
||||
Length 196 28 59 6 4 392
|
||||
|
||||
Number 761 989 991 992 993 994
|
||||
Base 1507328 524288 655360 589824 393216 65536
|
||||
End 1507329 544288 661922 589833 393416 65566
|
||||
End1 1572864 589824 720896 655360 458752 131072
|
||||
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||
Length 1 20000 6562 9 200 30
|
||||
|
||||
Number 995 996 997 998 999 1001
|
||||
Base 327680 196608 262144 131072 851968 4980736
|
||||
End 327700 196808 262236 131272 954472 4980807
|
||||
End1 393216 262144 327680 196608 983040 5046272
|
||||
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||
Length 20 200 92 200 102504 71
|
||||
|
||||
Number 2999
|
||||
Base 5046272
|
||||
End 5046285
|
||||
End1 5111808
|
||||
Wr Pntr 5046285
|
||||
Rd Pntr 5046285
|
||||
Length 13
|
||||
|
||||
|
||||
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||
|
||||
Number 0 508 522 536 538 634
|
||||
Base 66668 65536 65766 66458 66563 65794
|
||||
End 131072 65566 65794 66563 66668 66458
|
||||
End1 131072 65566 65794 66563 66668 66458
|
||||
Wr Pntr 66668 65536 65766 66458 66563 65794
|
||||
Rd Pntr 66668 65536 65766 66458 66563 65794
|
||||
Length 64404 30 28 105 105 664
|
||||
|
||||
Number 998
|
||||
Base 65566
|
||||
End 65766
|
||||
End1 65766
|
||||
Wr Pntr 65566
|
||||
Rd Pntr 65566
|
||||
Length 200
|
||||
|
||||
|
||||
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||
|
||||
Number 0
|
||||
Base 65536
|
||||
End 131072
|
||||
End1 131072
|
||||
Wr Pntr 65536
|
||||
Rd Pntr 65536
|
||||
Length 65536
|
||||
Error termination in NtrErr:
|
||||
NtrErr Called from FileIO.
|
||||
2
G09/Atoms/vtz/small_core/Li.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Li
|
||||
8
G09/Atoms/vtz/small_core/Li.inp
Normal file
8
G09/Atoms/vtz/small_core/Li.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Li
|
||||
|
||||
|
||||
1221
G09/Atoms/vtz/small_core/Li.out
Normal file
1221
G09/Atoms/vtz/small_core/Li.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/Mg.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,1
|
||||
Mg
|
||||
8
G09/Atoms/vtz/small_core/Mg.inp
Normal file
8
G09/Atoms/vtz/small_core/Mg.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Mg
|
||||
|
||||
|
||||
1407
G09/Atoms/vtz/small_core/Mg.out
Normal file
1407
G09/Atoms/vtz/small_core/Mg.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/N.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,4
|
||||
N
|
||||
8
G09/Atoms/vtz/small_core/N.inp
Normal file
8
G09/Atoms/vtz/small_core/N.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
N
|
||||
|
||||
|
||||
1214
G09/Atoms/vtz/small_core/N.out
Normal file
1214
G09/Atoms/vtz/small_core/N.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/Na.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Na
|
||||
8
G09/Atoms/vtz/small_core/Na.inp
Normal file
8
G09/Atoms/vtz/small_core/Na.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Na
|
||||
|
||||
|
||||
1446
G09/Atoms/vtz/small_core/Na.out
Normal file
1446
G09/Atoms/vtz/small_core/Na.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/O.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
O
|
||||
8
G09/Atoms/vtz/small_core/O.inp
Normal file
8
G09/Atoms/vtz/small_core/O.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
|
||||
|
||||
1243
G09/Atoms/vtz/small_core/O.out
Normal file
1243
G09/Atoms/vtz/small_core/O.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/P.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,4
|
||||
P
|
||||
8
G09/Atoms/vtz/small_core/P.inp
Normal file
8
G09/Atoms/vtz/small_core/P.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,4
|
||||
P
|
||||
|
||||
|
||||
1473
G09/Atoms/vtz/small_core/P.out
Normal file
1473
G09/Atoms/vtz/small_core/P.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/S.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
S
|
||||
8
G09/Atoms/vtz/small_core/S.inp
Normal file
8
G09/Atoms/vtz/small_core/S.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
S
|
||||
|
||||
|
||||
1437
G09/Atoms/vtz/small_core/S.out
Normal file
1437
G09/Atoms/vtz/small_core/S.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Atoms/vtz/small_core/Si.g09_zmat
Normal file
2
G09/Atoms/vtz/small_core/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
Si
|
||||
8
G09/Atoms/vtz/small_core/Si.inp
Normal file
8
G09/Atoms/vtz/small_core/Si.inp
Normal file
@ -0,0 +1,8 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
Si
|
||||
|
||||
|
||||
1470
G09/Atoms/vtz/small_core/Si.out
Normal file
1470
G09/Atoms/vtz/small_core/Si.out
Normal file
File diff suppressed because it is too large
Load Diff
4
G09/Atoms/vtz/small_core/ccsdt_sc_vtz.template
Normal file
4
G09/Atoms/vtz/small_core/ccsdt_sc_vtz.template
Normal file
@ -0,0 +1,4 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
8
G09/Atoms/vtz/small_core/create_ezfio.sh
Executable file
8
G09/Atoms/vtz/small_core/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/Atoms/vtz/small_core/create_input.sh
Executable file
19
G09/Atoms/vtz/small_core/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/Atoms/vtz/small_core/list_atoms
Normal file
15
G09/Atoms/vtz/small_core/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/Atoms/vtz/small_core/run_g09.sh
Executable file
10
G09/Atoms/vtz/small_core/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls *.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
||||
8
G09/Atoms/vtz/small_core/slurm-41746.out
Normal file
8
G09/Atoms/vtz/small_core/slurm-41746.out
Normal file
@ -0,0 +1,8 @@
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000000965, rsp 00007fff46c204f8, rbp 00007fff46c20520
|
||||
rsi 000000000000000b, rdi 0000000000000965, r8 00007f0c317fa740
|
||||
r9 0000000000000000, r10 00007fff46c1ff60, r11 0000000000000202
|
||||
r12 00007fff46c20a20, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007f0c20aff9b0
|
||||
--- traceback not available
|
||||
Loading…
Reference in New Issue
Block a user